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shifts.str
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shifts.str
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data_6457
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Validation of Protein Structure from Anisotropic Carbonyl Chemical Shifts in a
Dilute Liquid Crystalline Phase
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Cornilescu Gabriel . .
2 Marquardt John L. .
3 Ottiger Marcel . .
4 Bax Ad . .
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_title
;
Validation of Protein Structure from Anisotropic Carbonyl Chemical Shifts in a
Dilute Liquid Crystalline Phase
;
_Citation_status published
_Citation_type journal
_PubMed_ID .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Cornilescu Gabriel . .
2 Marquardt John L. .
3 Ottiger Marcel . .
4 Bax Ad . .
stop_
_Journal_abbreviation "J. Am. Chem. Soc."
_Journal_volume 120
_Journal_issue ?
_Page_first 6836
_Page_last 6837
_Year 1998
loop_
_Keyword
Ubiquitin
"Liquid Crystal"
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name "Ubiqutin"
_Abbreviation_common "Ubiqutin"
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Ubiquitin $Ub
stop_
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state "not present"
save_
########################
# Monomeric polymers #
########################
save_Ub
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Ubiquitin
_Name_variant Ubiquitin
_Abbreviation_common Ubiquitin
_Molecular_mass 8579.94
_Mol_thiol_state "not present"
loop_
_Biological_function
Protein
stop_
##############################
# Polymer residue sequence #
##############################
_Residue_count 76
_Mol_residue_sequence
;
MQIFVKTLTGKTITLEVEPS
DTIENVKAKIQDKEGIPPDQ
QRLIFAGKQLEDGRTLSDYN
IQKESTLHLVLRLRGG
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLN 3 ILE 4 PHE 5 VAL
6 LYS 7 THR 8 LEU 9 THR 10 GLY
11 LYS 12 THR 13 ILE 14 THR 15 LEU
16 GLU 17 VAL 18 GLU 19 PRO 20 SER
21 ASP 22 THR 23 ILE 24 GLU 25 ASN
26 VAL 27 LYS 28 ALA 29 LYS 30 ILE
31 GLN 32 ASP 33 LYS 34 GLU 35 GLY
36 ILE 37 PRO 38 PRO 39 ASP 40 GLN
41 GLN 42 ARG 43 LEU 44 ILE 45 PHE
46 ALA 47 GLY 48 LYS 49 GLN 50 LEU
51 GLU 52 ASP 53 GLY 54 ARG 55 THR
56 LEU 57 SER 58 ASP 59 TYR 60 ASN
61 ILE 62 GLN 63 LYS 64 GLU 65 SER
66 THR 67 LEU 68 HIS 69 LEU 70 VAL
71 LEU 72 ARG 73 LEU 74 ARG 75 GLY
76 GLY
stop_
_Sequence_homology_query_date 2010-12-05
_Sequence_homology_query_revised_last_date 2010-11-28
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 1YX5 "Solution Structure Of S5a Uim-1UBIQUITIN COMPLEX" 100.00 98 100.00 100.00 2.65e-36
PDB 1YX6 "Solution Structure Of S5a Uim-2UBIQUITIN COMPLEX" 100.00 98 100.00 100.00 2.65e-36
PDB 2KHW "Solution Structure Of The Human Polymerase Iota Ubm2- Ubiquitin Complex" 100.00 79 100.00 100.00 9.05e-36
PDB 2ZVN "Nemo Cozi Domain Incomplex With Diubiquitin In P212121 Space Group" 100.00 154 100.00 100.00 9.12e-36
PDB 2ZVO "Nemo Cozi Domain In Complex With Diubiquitin In C2 Space Group" 100.00 154 100.00 100.00 9.12e-36
PDB 3K9P "The Crystal Structure Of E2-25k And Ubiquitin Complex" 100.00 79 100.00 100.00 9.05e-36
PDB 3NOB "Structure Of K11-Linked Di-Ubiquitin" 100.00 78 100.00 100.00 7.85e-36
DBJ BAA09860 "polyubiquitin [Homo sapiens]" 100.00 611 98.68 98.68 6.76e-35
DBJ BAA11842 "ubiquitin [Cavia porcellus]" 100.00 311 100.00 100.00 8.97e-36
DBJ BAA11843 "ubiquitin extention protein [Cavia porcellus]" 100.00 156 100.00 100.00 1.79e-36
DBJ BAA23632 "polyubiquitin UbC [Homo sapiens]" 100.00 685 100.00 100.00 9.12e-36
DBJ BAA83996 "ubiquitin [Canis lupus familiaris]" 100.00 128 100.00 100.00 2.26e-36
EMBL CAA30815 "unnamed protein product [Cricetulus sp.]" 93.42 223 100.00 100.00 1.42e-32
EMBL CAA37599 "unnamed protein product [Manduca sexta]" 100.00 155 100.00 100.00 2.40e-36
EMBL CAA40312 "ubiquitin-52 amino acid fusion protein [Homo sapiens]" 100.00 128 100.00 100.00 2.26e-36
EMBL CAA40313 "ubiquitin-52 amino acid fusion protein [Homo sapiens]" 100.00 128 100.00 100.00 2.26e-36
EMBL CAA40314 "ubiquitin-52 amino acid fusion protein [Homo sapiens]" 100.00 128 100.00 100.00 2.26e-36
GB AAA28997 "ubiquitin [Drosophila melanogaster]" 100.00 231 100.00 100.00 8.75e-36
GB AAA28998 "ubiquitin-hybrid protein precursor [Drosophila melanogaster]" 100.00 156 100.00 100.00 2.88e-36
GB AAA36789 "ubiquitin [Homo sapiens]" 100.00 685 100.00 100.00 9.12e-36
GB AAA53067 "p125 protein [Bovine viral diarrhea virus 1]" 100.00 1054 100.00 100.00 2.70e-36
GB AAA56988 "ubiquitin [synthetic construct]" 100.00 128 100.00 100.00 2.26e-36
PIR UQHUR7 "ubiquitin / ribosomal protein S27a, cytosolic [validated] - human" 100.00 156 100.00 100.00 1.79e-36
REF NP_001009202 "polyubiquitin-B [Ovis aries]" 100.00 305 98.68 100.00 1.46e-35
REF NP_001016172 "ribosomal protein S27a [Xenopus (Silurana) tropicalis]" 100.00 156 100.00 100.00 1.79e-36
REF NP_001029037 "ubiquitin-40S ribosomal protein S27a [Mus musculus]" 100.00 156 100.00 100.00 2.42e-36
REF NP_001030325 "hypothetical protein LOC612529 [Canis lupus familiaris]" 100.00 128 100.00 100.00 2.32e-36
REF NP_001032190 "60S ribosomal protein L40 [Danio rerio]" 100.00 128 100.00 100.00 2.01e-36
SP P0CG48 "RecName: Full=Polyubiquitin-C; Contains: RecName: Full=Ubiquitin; Flags: Precursor" 100.00 685 98.68 98.68 9.05e-35
SP P0CG54 "RecName: Full=Polyubiquitin-B; Contains: RecName: Full=Ubiquitin; Flags: Precursor" 100.00 311 100.00 100.00 8.97e-36
SP P0CG55 "RecName: Full=Polyubiquitin-B; Contains: RecName: Full=Ubiquitin-related; Contains: RecName: Full=Ubiquitin; Flags: Precursor" 100.00 305 98.68 100.00 1.46e-35
SP P0CG69 "RecName: Full=Polyubiquitin; Contains: RecName: Full=Ubiquitin; Flags: Precursor" 100.00 763 100.00 100.00 8.75e-36
SP P15357 "RecName: Full=Ubiquitin-40S ribosomal protein S27a; Contains: RecName: Full=Ubiquitin; Contains: RecName: Full=40S ribosomal protein S27a; Flags: Precursor" 100.00 156 100.00 100.00 2.88e-36
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Ub Human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$Ub "recombinant technology" "E. coli" Escherichia coli ? ?
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type bicelle
_Details
;
Using 5% w/v bicelles in 93% H2O, &% D2O, with a 3:1 ratio of DMPC:DHPC at 304 K.
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Ub 0.7 mM "[U-13C; U-15N]"
phosphate 10 mM ?
H20 93 % ?
D20 7 % ?
DMPC:DHPC(3:1) 5 "w/v %" ?
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model ?
_Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_NMR_applied_experiment
_Saveframe_category NMR_applied_experiment
_Experiment_name
;
HNCO
1H-15N HSQC
;
save_
#######################
# Sample conditions #
#######################
save_conditions_292K
_Saveframe_category sample_conditions
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.6 0 pH
temperature 292 0 K
stop_
save_
save_conditions_298K
_Saveframe_category sample_conditions
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.6 0 pH
temperature 298 0 K
stop_
save_
save_conditions_304K
_Saveframe_category sample_conditions
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.6 0 pH
temperature 304 0 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_Saveframe_category chemical_shift_reference
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
TSP H 1 protons ppm 0 direct internal ? ? ? 1.0
TSP C 13 "methyl carbon" ppm 1 direct internal ? ? ? ?
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_list_292K
_Saveframe_category assigned_chemical_shifts
loop_
_Experiment_label
$1H15N_HSQC
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $conditions_292K
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name Ubiquitin
loop_
_Atom_shift_assign_ID
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 MET HA H 4.230 . .
2 1 MET HB2 H 2.08 . .
3 1 MET HG2 H 2.02 . .
4 1 MET HE H 1.663 . .
5 1 MET C C 170.54 . .
6 1 MET CA C 54.45 . .
7 1 MET CB C 33.27 . .
8 1 MET CG C 30.95 . .
9 1 MET CE C 17.86 . .
10 2 GLN H H 8.90 . .
11 2 GLN HA H 5.249 . .
12 2 GLN HB2 H 1.87 . .
13 2 GLN HB3 H 1.687 . .
14 2 GLN HG2 H 1.81 . .
15 2 GLN HE21 H 7.65 . .
16 2 GLN HE22 H 6.79 . .
17 2 GLN C C 175.92 . .
18 2 GLN CA C 55.08 . .
19 2 GLN CB C 30.76 . .
20 2 GLN CG C 34.63 . .
21 2 GLN N N 123.22 . .
22 2 GLN NE2 N 111.95 . .
23 3 ILE H H 8.32 . .
24 3 ILE HA H 4.213 . .
25 3 ILE HB H 1.793 . .
26 3 ILE HG12 H 0.83 . .
27 3 ILE HG2 H 0.65 . .
28 3 ILE HD1 H 0.60 . .
29 3 ILE C C 172.45 . .
30 3 ILE CA C 59.57 . .
31 3 ILE CB C 42.21 . .
32 3 ILE CG1 C 25.17 . .
33 3 ILE CG2 C 17.98 . .
34 3 ILE CD1 C 14.33 . .
35 3 ILE N N 115.34 . .
36 4 PHE H H 8.61 . .
37 4 PHE HA H 5.63 . .
38 4 PHE HB2 H 2.88 . .
39 4 PHE HB3 H 3.06 . .
40 4 PHE HD1 H 7.078 . .
41 4 PHE HE1 H 7.248 . .
42 4 PHE C C 175.32 . .
43 4 PHE CA C 55.21 . .
44 4 PHE CB C 41.48 . .
45 4 PHE CD1 C 132.21 . .
46 4 PHE CE1 C 131.13 . .
47 4 PHE N N 118.11 . .
48 5 VAL H H 9.30 . .
49 5 VAL HA H 4.725 . .
50 5 VAL HB H 1.92 . .
51 5 VAL HG1 H 0.697 . .
52 5 VAL HG2 H 0.742 . .
53 5 VAL C C 174.87 . .
54 5 VAL CA C 60.62 . .
55 5 VAL CB C 34.23 . .
56 5 VAL CG1 C 22.49 . .
57 5 VAL CG2 C 20.93 . .
58 5 VAL N N 121.00 . .
59 6 LYS H H 8.82 . .
60 6 LYS HA H 5.367 . .
61 6 LYS HB2 H 1.351 . .
62 6 LYS HB3 H 1.67 . .
63 6 LYS HG2 H 1.291 . .
64 6 LYS HD2 H 1.576 . .
65 6 LYS HE2 H 2.909 . .
66 6 LYS C C 177.14 . .
67 6 LYS CA C 54.52 . .
68 6 LYS CB C 35.05 . .
69 6 LYS CG C 25.15 . .
70 6 LYS CD C 29.25 . .
71 6 LYS CE C 41.82 . .
72 6 LYS N N 127.52 . .
73 7 THR H H 8.73 . .
74 7 THR HA H 4.97 . .
75 7 THR HB H 4.816 . .
76 7 THR HG2 H 1.197 . .
77 7 THR C C 176.91 . .
78 7 THR CA C 60.47 . .
79 7 THR CB C 70.63 . .
80 7 THR CG2 C 21.57 . .
81 7 THR N N 115.40 . .
82 8 LEU H H 9.10 . .
83 8 LEU HA H 4.31 . .
84 8 LEU HB2 H 1.78 . .
85 8 LEU HB3 H 1.94 . .
86 8 LEU HG H 1.88 . .
87 8 LEU HD1 H 1.05 . .
88 8 LEU HD2 H 0.99 . .
89 8 LEU C C 178.80 . .
90 8 LEU CA C 57.58 . .
91 8 LEU CB C 41.97 . .
92 8 LEU CG C 27.38 . .
93 8 LEU CD1 C 25.33 . .
94 8 LEU CD2 C 23.92 . .
95 8 LEU N N 121.33 . .
96 9 THR H H 7.63 . .
97 9 THR HA H 4.428 . .
98 9 THR HB H 4.586 . .
99 9 THR HG2 H 1.27 . .
100 9 THR C C 175.52 . .
101 9 THR CA C 61.40 . .
102 9 THR CB C 69.14 . .
103 9 THR CG2 C 21.89 . .
104 9 THR N N 105.59 . .
105 10 GLY H H 7.81 . .
106 10 GLY HA2 H 3.61 . .
107 10 GLY C C 174.07 . .
108 10 GLY CA C 45.46 . .
109 10 GLY N N 108.89 . .
110 11 LYS H H 7.28 . .
111 11 LYS HA H 4.361 . .
112 11 LYS HB2 H 1.722 . .
113 11 LYS HB3 H 1.817 . .
114 11 LYS HG2 H 1.273 . .
115 11 LYS HD2 H 1.646 . .
116 11 LYS HE2 H 2.939 . .
117 11 LYS C C 175.94 . .
118 11 LYS CA C 56.28 . .
119 11 LYS CB C 33.20 . .
120 11 LYS CG C 25.09 . .
121 11 LYS CD C 29.21 . .
122 11 LYS CE C 41.88 . .
123 11 LYS N N 121.60 . .
124 12 THR H H 8.65 . .
125 12 THR HA H 5.046 . .
126 12 THR HB H 3.949 . .
127 12 THR HG2 H 1.10 . .
128 12 THR C C 174.32 . .
129 12 THR CA C 62.39 . .
130 12 THR CB C 69.91 . .
131 12 THR CG2 C 22.05 . .
132 12 THR N N 120.44 . .
133 13 ILE H H 9.45 . .
134 13 ILE HA H 4.544 . .
135 13 ILE HB H 1.878 . .
136 13 ILE HG12 H 1.096 . .
137 13 ILE HG2 H 0.881 . .
138 13 ILE HD1 H 0.734 . .
139 13 ILE C C 175.22 . .
140 13 ILE CA C 59.98 . .
141 13 ILE CB C 40.95 . .
142 13 ILE CG1 C 27.01 . .
143 13 ILE CG2 C 17.89 . .
144 13 ILE CD1 C 14.48 . .
145 13 ILE N N 127.11 . .
146 14 THR H H 8.71 . .
147 14 THR HA H 4.964 . .
148 14 THR HB H 4.031 . .
149 14 THR HG2 H 1.13 . .
150 14 THR C C 173.79 . .
151 14 THR CA C 61.94 . .
152 14 THR CB C 69.65 . .
153 14 THR CG2 C 21.87 . .
154 14 THR N N 121.52 . .
155 15 LEU H H 8.71 . .
156 15 LEU HA H 4.78 . .
157 15 LEU HB2 H 1.22 . .
158 15 LEU HB3 H 1.36 . .
159 15 LEU HG H 1.43 . .
160 15 LEU HD1 H 0.71 . .
161 15 LEU HD2 H 0.78 . .
162 15 LEU C C 174.67 . .
163 15 LEU CA C 52.83 . .
164 15 LEU CB C 47.07 . .
165 15 LEU CG C 26.86 . .
166 15 LEU CD1 C 27.17 . .
167 15 LEU CD2 C 24.27 . .
168 15 LEU N N 124.80 . .
169 16 GLU H H 8.14 . .
170 16 GLU HA H 4.917 . .
171 16 GLU HB2 H 1.943 . .
172 16 GLU HB3 H 1.852 . .
173 16 GLU HG2 H 2.164 . .
174 16 GLU C C 175.86 . .
175 16 GLU CA C 54.82 . .
176 16 GLU CB C 29.45 . .
177 16 GLU CG C 34.91 . .
178 16 GLU N N 122.16 . .
179 17 VAL H H 8.90 . .
180 17 VAL HA H 4.714 . .
181 17 VAL HB H 2.33 . .
182 17 VAL HG1 H 0.724 . .
183 17 VAL HG2 H 0.445 . .
184 17 VAL C C 174.16 . .
185 17 VAL CA C 58.43 . .
186 17 VAL CB C 36.40 . .
187 17 VAL CG1 C 22.34 . .
188 17 VAL CG2 C 19.61 . .
189 17 VAL N N 117.21 . .
190 18 GLU H H 8.64 . .
191 18 GLU HA H 5.079 . .
192 18 GLU HB2 H 2.202 . .
193 18 GLU HB3 H 1.632 . .
194 18 GLU HG2 H 2.313 . .
195 18 GLU C C 176.16 . .
196 18 GLU CA C 52.72 . .
197 18 GLU CB C 30.31 . .
198 18 GLU CG C 34.29 . .
199 18 GLU N N 118.99 . .
200 19 PRO HA H 4.141 . .
201 19 PRO HB2 H 2.448 . .
202 19 PRO HB3 H 2.02 . .
203 19 PRO HG2 H 2.08 . .
204 19 PRO HD2 H 3.818 . .
205 19 PRO C C 175.31 . .
206 19 PRO CA C 65.47 . .
207 19 PRO CB C 31.95 . .
208 19 PRO CG C 28.03 . .
209 19 PRO CD C 50.58 . .
210 19 PRO N N 133.78 . .
211 20 SER H H 7.04 . .
212 20 SER HA H 4.37 . .
213 20 SER HB2 H 3.79 . .
214 20 SER HB3 H 4.15 . .
215 20 SER C C 174.66 . .
216 20 SER CA C 57.40 . .
217 20 SER CB C 63.37 . .
218 20 SER N N 103.40 . .
219 21 ASP H H 8.03 . .
220 21 ASP HA H 4.695 . .
221 21 ASP HB2 H 2.539 . .
222 21 ASP HB3 H 2.958 . .
223 21 ASP C C 176.36 . .
224 21 ASP CA C 55.70 . .
225 21 ASP CB C 40.80 . .
226 21 ASP N N 123.48 . .
227 22 THR H H 7.90 . .
228 22 THR HA H 4.92 . .
229 22 THR HB H 4.825 . .
230 22 THR HG2 H 1.28 . .
231 22 THR C C 176.75 . .
232 22 THR CA C 59.69 . .
233 22 THR CB C 71.20 . .
234 22 THR CG2 C 22.19 . .
235 22 THR N N 108.80 . .
236 23 ILE H H 8.56 . .
237 23 ILE HA H 3.657 . .
238 23 ILE HB H 2.571 . .
239 23 ILE HG12 H 1.288 . .
240 23 ILE HG2 H 0.787 . .
241 23 ILE HD1 H 0.584 . .
242 23 ILE C C 179.04 . .
243 23 ILE CA C 62.26 . .
244 23 ILE CB C 34.35 . .
245 23 ILE CG1 C 27.94 . .
246 23 ILE CG2 C 18.12 . .
247 23 ILE CD1 C 9.48 . .
248 23 ILE N N 121.19 . .
249 24 GLU H H 9.76 . .
250 24 GLU HA H 3.917 . .
251 24 GLU HB2 H 2.055 . .
252 24 GLU HG2 H 2.388 . .
253 24 GLU C C 178.64 . .
254 24 GLU CA C 60.22 . .
255 24 GLU CB C 28.28 . .
256 24 GLU CG C 34.67 . .
257 24 GLU N N 120.83 . .
258 25 ASN H H 7.92 . .
259 25 ASN HA H 4.525 . .
260 25 ASN HB2 H 2.874 . .
261 25 ASN HB3 H 3.213 . .
262 25 ASN HD21 H 7.82 . .
263 25 ASN HD22 H 6.89 . .
264 25 ASN C C 178.38 . .
265 25 ASN CA C 56.06 . .
266 25 ASN CB C 38.45 . .
267 25 ASN N N 120.57 . .
268 25 ASN ND2 N 109.70 . .
269 26 VAL H H 8.07 . .
270 26 VAL HA H 3.397 . .
271 26 VAL HB H 2.36 . .
272 26 VAL HG1 H 0.705 . .
273 26 VAL HG2 H 0.992 . .
274 26 VAL C C 177.95 . .
275 26 VAL CA C 67.66 . .
276 26 VAL CB C 30.84 . .
277 26 VAL CG1 C 21.56 . .
278 26 VAL CG2 C 23.68 . .
279 26 VAL N N 121.71 . .
280 27 LYS H H 8.56 . .
281 27 LYS HA H 4.580 . .
282 27 LYS HB2 H 1.44 . .
283 27 LYS HB3 H 2.050 . .
284 27 LYS HG2 H 1.39 . .
285 27 LYS HD2 H 1.664 . .
286 27 LYS HE2 H 2.637 . .
287 27 LYS C C 180.55 . .
288 27 LYS CA C 59.25 . .
289 27 LYS CB C 33.73 . .
290 27 LYS CG C 26.28 . .
291 27 LYS CD C 30.40 . .
292 27 LYS CE C 42.39 . .
293 27 LYS N N 118.86 . .
294 28 ALA H H 8.06 . .
295 28 ALA HA H 4.16 . .
296 28 ALA HB H 1.64 . .
297 28 ALA C C 180.30 . .
298 28 ALA CA C 55.37 . .
299 28 ALA CB C 17.71 . .
300 28 ALA N N 123.44 . .
301 29 LYS H H 7.85 . .
302 29 LYS HA H 4.207 . .
303 29 LYS HB2 H 1.935 . .
304 29 LYS HB3 H 2.153 . .
305 29 LYS HG2 H 1.600 . .
306 29 LYS HD2 H 1.481 . .
307 29 LYS HE2 H 2.991 . .
308 29 LYS C C 180.32 . .
309 29 LYS CA C 59.65 . .
310 29 LYS CB C 33.29 . .
311 29 LYS CG C 26.48 . .
312 29 LYS CD C 30.07 . .
313 29 LYS CE C 42.32 . .
314 29 LYS N N 119.94 . .
315 30 ILE H H 8.28 . .
316 30 ILE HA H 3.507 . .
317 30 ILE HB H 2.37 . .
318 30 ILE HG12 H 0.71 . .
319 30 ILE HG2 H 0.71 . .
320 30 ILE HD1 H 0.899 . .
321 30 ILE C C 178.31 . .
322 30 ILE CA C 66.15 . .
323 30 ILE CB C 36.80 . .
324 30 ILE CG1 C 31.13 . .
325 30 ILE CG2 C 17.10 . .
326 30 ILE CD1 C 15.31 . .
327 30 ILE N N 121.08 . .
328 31 GLN H H 8.58 . .
329 31 GLN HA H 3.829 . .
330 31 GLN HB2 H 2.511 . .
331 31 GLN HB3 H 1.950 . .
332 31 GLN HG2 H 2.274 . .
333 31 GLN HE21 H 7.63 . .
334 31 GLN HE22 H 6.80 . .
335 31 GLN C C 178.89 . .
336 31 GLN CA C 60.00 . .
337 31 GLN CB C 27.72 . .
338 31 GLN CG C 33.73 . .
339 31 GLN N N 123.49 . .
340 31 GLN NE2 N 109.85 . .
341 32 ASP H H 8.01 . .
342 32 ASP HA H 4.354 . .
343 32 ASP HB2 H 2.812 . .
344 32 ASP HB3 H 2.89 . .
345 32 ASP C C 177.25 . .
346 32 ASP CA C 57.19 . .
347 32 ASP CB C 40.58 . .
348 32 ASP N N 119.36 . .
349 33 LYS H H 7.43 . .
350 33 LYS HA H 4.337 . .
351 33 LYS HB2 H 1.990 . .
352 33 LYS HB3 H 1.855 . .
353 33 LYS HG2 H 1.606 . .
354 33 LYS HD2 H 1.714 . .
355 33 LYS HE2 H 3.114 . .
356 33 LYS C C 177.87 . .
357 33 LYS CA C 58.05 . .
358 33 LYS CB C 34.17 . .
359 33 LYS CG C 25.37 . .
360 33 LYS CD C 28.87 . .
361 33 LYS CE C 42.03 . .
362 33 LYS N N 115.13 . .
363 34 GLU H H 8.74 . .
364 34 GLU HA H 4.625 . .
365 34 GLU HB2 H 1.716 . .
366 34 GLU HB3 H 2.27 . .
367 34 GLU HG2 H 2.20 . .
368 34 GLU C C 177.84 . .
369 34 GLU CA C 55.17 . .
370 34 GLU CB C 32.66 . .
371 34 GLU CG C 35.19 . .
372 34 GLU N N 113.87 . .
373 35 GLY H H 8.53 . .
374 35 GLY HA2 H 3.93 . .
375 35 GLY C C 173.96 . .
376 35 GLY CA C 46.08 . .
377 35 GLY N N 108.65 . .
378 36 ILE H H 6.15 . .
379 36 ILE HA H 4.445 . .
380 36 ILE HB H 1.414 . .
381 36 ILE HG12 H 1.099 . .
382 36 ILE HG2 H 0.947 . .
383 36 ILE HD1 H 0.793 . .
384 36 ILE C C 173.59 . .
385 36 ILE CA C 57.75 . .
386 36 ILE CB C 40.58 . .
387 36 ILE CG1 C 27.01 . .
388 36 ILE CG2 C 17.87 . .
389 36 ILE CD1 C 13.59 . .
390 36 ILE N N 119.88 . .
391 37 PRO HA H 4.634 . .
392 37 PRO HB2 H 1.97 . .
393 37 PRO HG2 H 2.053 . .
394 37 PRO HD2 H 3.581 . .
395 37 PRO C C 176.94 . .
396 37 PRO CA C 61.66 . .
397 37 PRO CB C 31.85 . .
398 37 PRO CG C 28.27 . .
399 37 PRO CD C 51.15 . .
400 37 PRO N N 141.24 . .
401 38 PRO HA H 4.117 . .
402 38 PRO HB2 H 2.23 . .
403 38 PRO HB3 H 2.056 . .
404 38 PRO HG2 H 1.624 . .
405 38 PRO HD2 H 3.756 . .
406 38 PRO C C 178.32 . .
407 38 PRO CA C 66.26 . .
408 38 PRO CB C 32.89 . .
409 38 PRO CG C 27.67 . .
410 38 PRO CD C 51.17 . .
411 38 PRO N N 134.93 . .
412 39 ASP H H 8.55 . .
413 39 ASP HA H 4.43 . .
414 39 ASP HB2 H 2.72 . .
415 39 ASP HB3 H 2.80 . .
416 39 ASP C C 177.09 . .
417 39 ASP CA C 55.64 . .
418 39 ASP CB C 39.54 . .
419 39 ASP N N 113.38 . .
420 40 GLN H H 7.82 . .
421 40 GLN HA H 4.464 . .
422 40 GLN HB2 H 2.46 . .
423 40 GLN HB3 H 1.840 . .
424 40 GLN HG2 H 2.41 . .
425 40 GLN HE21 H 7.63 . .
426 40 GLN HE22 H 6.74 . .
427 40 GLN C C 175.38 . .
428 40 GLN CA C 55.64 . .
429 40 GLN CB C 30.14 . .
430 40 GLN CG C 34.46 . .
431 40 GLN N N 116.78 . .
432 40 GLN NE2 N 110.75 . .
433 41 GLN H H 7.48 . .
434 41 GLN HA H 4.244 . .
435 41 GLN HB2 H 1.921 . .
436 41 GLN HG2 H 1.655 . .
437 41 GLN HE21 H 6.22 . .
438 41 GLN HE22 H 6.52 . .
439 41 GLN C C 176.30 . .
440 41 GLN CA C 56.47 . .
441 41 GLN CB C 31.65 . .
442 41 GLN CG C 33.48 . .
443 41 GLN N N 117.72 . .
444 41 GLN NE2 N 104.17 . .
445 42 ARG H H 8.53 . .
446 42 ARG HA H 4.500 . .
447 42 ARG HB2 H 1.636 . .
448 42 ARG HB3 H 1.732 . .
449 42 ARG HG2 H 1.415 . .
450 42 ARG HD2 H 3.064 . .
451 42 ARG C C 174.05 . .
452 42 ARG CA C 55.05 . .
453 42 ARG CB C 31.75 . .
454 42 ARG CG C 27.11 . .
455 42 ARG CD C 43.61 . .
456 42 ARG N N 122.68 . .
457 43 LEU H H 8.82 . .
458 43 LEU HA H 5.36 . .
459 43 LEU HB2 H 1.16 . .
460 43 LEU HB3 H 1.57 . .
461 43 LEU HG H 1.48 . .
462 43 LEU HD1 H 0.78 . .
463 43 LEU HD2 H 0.81 . .
464 43 LEU C C 175.29 . .
465 43 LEU CA C 52.98 . .
466 43 LEU CB C 45.79 . .
467 43 LEU CG C 27.28 . .
468 43 LEU CD1 C 26.55 . .
469 43 LEU CD2 C 24.31 . .
470 43 LEU N N 124.04 . .
471 44 ILE H H 9.03 . .
472 44 ILE HA H 4.992 . .
473 44 ILE HB H 1.686 . .
474 44 ILE HG12 H 1.059 . .
475 44 ILE HG2 H 0.69 . .
476 44 ILE HD1 H 0.69 . .
477 44 ILE C C 176.06 . .
478 44 ILE CA C 58.98 . .
479 44 ILE CB C 41.42 . .
480 44 ILE CG1 C 27.96 . .
481 44 ILE CG2 C 17.57 . .
482 44 ILE CD1 C 12.86 . .
483 44 ILE N N 121.92 . .
484 45 PHE H H 8.83 . .
485 45 PHE HA H 5.045 . .
486 45 PHE HB2 H 2.811 . .
487 45 PHE HB3 H 3.049 . .
488 45 PHE HD1 H 7.359 . .
489 45 PHE HE1 H 7.544 . .
490 45 PHE HZ H 7.485 . .
491 45 PHE C C 174.47 . .
492 45 PHE CA C 57.02 . .
493 45 PHE CB C 43.76 . .
494 45 PHE CD1 C 132.22 . .
495 45 PHE CE1 C 132.28 . .
496 45 PHE CZ C 130.26 . .
497 45 PHE N N 125.39 . .
498 46 ALA H H 8.81 . .
499 46 ALA HA H 3.69 . .
500 46 ALA HB H 0.91 . .
501 46 ALA C C 177.29 . .
502 46 ALA CA C 52.54 . .
503 46 ALA CB C 16.57 . .
504 46 ALA N N 132.20 . .
505 47 GLY H H 8.13 . .
506 47 GLY HA2 H 3.48 . .