data_26716
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Backbone HN, 15N, 13Ca shifts for GB1 in 0%, 10%, 25%, 50% ionic liquid [C4-mim]Br, and KBr
;
_BMRB_accession_number 26716
_BMRB_flat_file_name bmr26716.str
_Entry_type original
_Submission_date 2015-12-07
_Accession_date 2015-12-07
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Warner Lisa . .
2 Varga Krisztina . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 5
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 309
"13C chemical shifts" 280
"15N chemical shifts" 294
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-08-11 original BMRB .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
18397 'nanocrystalline GB1 1H, 13C, 15N assignments'
stop_
_Original_release_date 2015-12-08
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
The effects of high concentrations of ionic liquid on GB1 protein structure and dynamics probed by high-resolution magic-angle-spinning NMR spectroscopy
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 28717785
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Warner Lisa . .
2 Gjersing Erica . .
3 Follett Shelby E. .
4 Elliott 'K Wade' W. .
5 Dzyuba Sergei V. .
6 Varga Krisztina . .
stop_
_Journal_abbreviation 'Biochem. Biophys. Rep.'
_Journal_name_full 'Biochemistry and biophysics reports'
_Journal_volume 8
_Journal_issue .
_Journal_ISSN 2405-5808
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 75
_Page_last 80
_Year 2016
_Details .
loop_
_Keyword
GB1
HRMAS
[C4-mim]Br
'ionic liquid'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name GB1
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
GB1 $GB1
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_GB1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common GB1
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 56
_Mol_residue_sequence
;
MQYKLILNGKTLKGETTTEA
VDAATAEKVFKQYANDNGVD
GEWTYDDATKTFTVTE
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLN 3 TYR 4 LYS 5 LEU
6 ILE 7 LEU 8 ASN 9 GLY 10 LYS
11 THR 12 LEU 13 LYS 14 GLY 15 GLU
16 THR 17 THR 18 THR 19 GLU 20 ALA
21 VAL 22 ASP 23 ALA 24 ALA 25 THR
26 ALA 27 GLU 28 LYS 29 VAL 30 PHE
31 LYS 32 GLN 33 TYR 34 ALA 35 ASN
36 ASP 37 ASN 38 GLY 39 VAL 40 ASP
41 GLY 42 GLU 43 TRP 44 THR 45 TYR
46 ASP 47 ASP 48 ALA 49 THR 50 LYS
51 THR 52 PHE 53 THR 54 VAL 55 THR
56 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$GB1 'Streptococcal bacteria' 1301 Bacteria . Streptococcal bacteria
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
$GB1 'recombinant technology' . Escherichia coli . NA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_0%_IL
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$GB1 1.3 mM '[U-100% 13C; U-100% 15N]'
'potassium phosphate' 50 mM 'natural abundance'
D2O 20 % [U-2H]
stop_
save_
save_10%_IL
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$GB1 1.3 mM '[U-100% 13C; U-100% 15N]'
'potassium phosphate' 50 mM 'natural abundance'
D2O 20 % [U-2H]
'[C4-mim] Br' 10 % 'natural abundance'
stop_
save_
save_25%_IL
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$GB1 1.3 mM '[U-100% 13C; U-100% 15N]'
'potassium phosphate' 50 mM 'natural abundance'
D2O 20 % [U-2H]
'[C4-mim] Br' 25 % 'natural abundance'
stop_
save_
save_50%_IL
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$GB1 1.3 mM '[U-100% 13C; U-100% 15N]'
'potassium phosphate' 50 mM 'natural abundance'
D2O 20 % [U-2H]
'[C4-mim] Br' 50 % 'natural abundance'
stop_
save_
save_KBr
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$GB1 1.3 mM '[U-100% 13C; U-100% 15N]'
'potassium phosphate' 50 mM 'natural abundance'
D2O 20 % [U-2H]
KBr 2.9 M 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CCPN_Analysis
_Saveframe_category software
_Name CCPN_Analysis
_Version 2.4.2
loop_
_Vendor
_Address
_Electronic_address
CCPN . .
stop_
loop_
_Task
'chemical shift assignment'
'chemical shift calculation'
'data analysis'
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $0%_IL
save_
save_3D_HNCA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $0%_IL
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 50 . mM
pH 5.5 . pH
pressure 1 . atm
temperature 273 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
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
DSS C 13 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) not similar to the experimental sample tube' 'magic angle' 0.101329118
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_0%_IL_chemical_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCA'
stop_
loop_
_Sample_label
$0%_IL
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name GB1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 MET CA C 54.716 0.000 1
2 2 2 GLN H H 8.353 0.001 1
3 2 2 GLN CA C 56.017 0.015 1
4 2 2 GLN N N 123.688 0.016 1
5 3 3 TYR H H 9.093 0.000 1
6 3 3 TYR CA C 57.263 0.006 1
7 3 3 TYR N N 124.569 0.008 1
8 4 4 LYS H H 9.100 0.001 1
9 4 4 LYS CA C 55.246 0.021 1
10 4 4 LYS N N 122.365 0.000 1
11 5 5 LEU H H 8.611 0.001 1
12 5 5 LEU CA C 52.755 0.009 1
13 5 5 LEU N N 126.427 0.005 1
14 6 6 ILE H H 9.115 0.000 1
15 6 6 ILE CA C 60.353 0.009 1
16 6 6 ILE N N 126.325 0.000 1
17 7 7 LEU H H 8.698 0.001 1
18 7 7 LEU CA C 54.492 0.017 1
19 7 7 LEU N N 125.863 0.025 1
20 8 8 ASN H H 8.911 0.002 1
21 8 8 ASN HD21 H 7.132 0.000 1
22 8 8 ASN HD22 H 6.757 0.000 1
23 8 8 ASN CA C 50.985 0.048 1
24 8 8 ASN N N 126.537 0.006 1
25 8 8 ASN ND2 N 111.286 0.001 1
26 9 9 GLY H H 7.912 0.000 1
27 9 9 GLY CA C 44.864 0.013 1
28 9 9 GLY N N 109.539 0.006 1
29 10 10 LYS H H 9.470 0.000 1
30 10 10 LYS CA C 59.213 0.026 1
31 10 10 LYS N N 121.085 0.007 1
32 11 11 THR H H 8.791 0.001 1
33 11 11 THR CA C 61.938 0.028 1
34 11 11 THR N N 108.631 0.035 1
35 12 12 LEU H H 7.367 0.001 1
36 12 12 LEU CA C 55.251 0.001 1
37 12 12 LEU N N 125.498 0.040 1
38 13 13 LYS H H 8.087 0.000 1
39 13 13 LYS CA C 53.809 0.001 1
40 13 13 LYS N N 123.767 0.004 1
41 14 14 GLY H H 8.420 0.001 1
42 14 14 GLY CA C 45.199 0.017 1
43 14 14 GLY N N 109.338 0.022 1
44 15 15 GLU H H 8.389 0.000 1
45 15 15 GLU CA C 54.725 0.006 1
46 15 15 GLU N N 118.784 0.007 1
47 16 16 THR H H 8.756 0.001 1
48 16 16 THR CA C 60.629 0.017 1
49 16 16 THR N N 116.006 0.015 1
50 17 17 THR H H 8.070 0.002 1
51 17 17 THR CA C 59.958 0.038 1
52 17 17 THR N N 111.953 0.037 1
53 18 18 THR H H 8.981 0.000 1
54 18 18 THR CA C 62.463 0.038 1
55 18 18 THR N N 112.679 0.000 1
56 19 19 GLU H H 7.925 0.000 1
57 19 19 GLU CA C 54.517 0.035 1
58 19 19 GLU N N 126.057 0.006 1
59 20 20 ALA H H 9.308 0.001 1
60 20 20 ALA CA C 50.889 0.011 1
61 20 20 ALA N N 127.428 0.015 1
62 21 21 VAL H H 8.476 0.001 1
63 21 21 VAL CA C 63.640 0.002 1
64 21 21 VAL N N 115.851 0.001 1
65 22 22 ASP H H 7.335 0.001 1
66 22 22 ASP CA C 52.542 0.021 1
67 22 22 ASP N N 115.293 0.017 1
68 23 23 ALA H H 8.266 0.000 1
69 23 23 ALA CA C 54.689 0.033 1
70 23 23 ALA N N 121.476 0.019 1
71 24 24 ALA H H 8.023 0.000 1
72 24 24 ALA CA C 54.826 0.038 1
73 24 24 ALA N N 120.501 0.008 1
74 25 25 THR H H 8.280 0.001 1
75 25 25 THR CA C 66.955 0.007 1
76 25 25 THR N N 116.411 0.008 1
77 26 26 ALA H H 7.164 0.001 1
78 26 26 ALA CA C 54.875 0.024 1
79 26 26 ALA N N 123.677 0.009 1
80 27 27 GLU H H 8.318 0.001 1
81 27 27 GLU CA C 59.779 0.059 1
82 27 27 GLU N N 116.577 0.008 1
83 28 28 LYS H H 6.956 0.000 1
84 28 28 LYS CA C 59.827 0.092 1
85 28 28 LYS N N 116.705 0.006 1
86 29 29 VAL H H 7.310 0.001 1
87 29 29 VAL CA C 66.038 0.031 1
88 29 29 VAL N N 120.642 0.006 1
89 30 30 PHE H H 8.506 0.001 1
90 30 30 PHE CA C 56.538 0.009 1
91 30 30 PHE N N 120.700 0.017 1
92 31 31 LYS H H 9.082 0.001 1
93 31 31 LYS CA C 59.964 0.017 1
94 31 31 LYS N N 122.916 0.019 1
95 32 32 GLN H H 7.419 0.001 1
96 32 32 GLN HE21 H 7.919 0.000 1
97 32 32 GLN HE22 H 6.857 0.000 1
98 32 32 GLN CA C 58.756 0.013 1
99 32 32 GLN N N 119.599 0.010 1
100 32 32 GLN NE2 N 115.191 0.002 1
101 33 33 TYR H H 8.242 0.001 1
102 33 33 TYR CA C 61.957 0.012 1
103 33 33 TYR N N 120.964 0.016 1
104 34 34 ALA H H 9.194 0.000 1
105 34 34 ALA CA C 56.338 0.015 1
106 34 34 ALA N N 122.599 0.012 1
107 35 35 ASN H H 8.282 0.001 1
108 35 35 ASN HD21 H 7.609 0.000 1
109 35 35 ASN HD22 H 6.961 0.000 1
110 35 35 ASN CA C 57.118 0.055 1
111 35 35 ASN N N 117.717 0.012 1
112 35 35 ASN ND2 N 112.087 0.001 1
113 36 36 ASP H H 8.929 0.000 1
114 36 36 ASP CA C 56.998 0.054 1
115 36 36 ASP N N 121.484 0.008 1
116 37 37 ASN H H 7.393 0.000 1
117 37 37 ASN HD21 H 6.649 0.000 1
118 37 37 ASN HD22 H 6.226 0.000 1
119 37 37 ASN CA C 53.829 0.018 1
120 37 37 ASN N N 115.585 0.028 1
121 37 37 ASN ND2 N 114.705 0.001 1
122 38 38 GLY H H 7.811 0.002 1
123 38 38 GLY CA C 46.858 0.040 1
124 38 38 GLY N N 108.148 0.052 1
125 39 39 VAL H H 8.110 0.000 1
126 39 39 VAL CA C 61.963 0.010 1
127 39 39 VAL N N 121.026 0.021 1
128 40 40 ASP H H 8.552 0.001 1
129 40 40 ASP CA C 52.641 0.023 1
130 40 40 ASP N N 127.612 0.009 1
131 41 41 GLY H H 7.774 0.001 1
132 41 41 GLY CA C 45.467 0.026 1
133 41 41 GLY N N 107.064 0.000 1
134 42 42 GLU H H 8.197 0.000 1
135 42 42 GLU CA C 55.582 0.004 1
136 42 42 GLU N N 120.853 0.000 1
137 43 43 TRP H H 9.297 0.001 1
138 43 43 TRP HE1 H 10.503 0.000 1
139 43 43 TRP CA C 57.942 0.004 1
140 43 43 TRP N N 128.436 0.022 1
141 43 43 TRP NE1 N 130.692 0.000 1
142 44 44 THR H H 9.286 0.001 1
143 44 44 THR CA C 60.593 0.018 1
144 44 44 THR N N 114.910 0.015 1
145 45 45 TYR H H 8.545 0.001 1
146 45 45 TYR CA C 56.949 0.002 1
147 45 45 TYR N N 120.827 0.006 1
148 46 46 ASP H H 7.621 0.000 1
149 46 46 ASP CA C 51.886 0.040 1
150 46 46 ASP N N 128.489 0.022 1
151 47 47 ASP H H 8.558 0.000 1
152 47 47 ASP CA C 56.363 0.044 1
153 47 47 ASP N N 124.922 0.000 1
154 48 48 ALA H H 8.319 0.001 1
155 48 48 ALA CA C 55.048 0.035 1
156 48 48 ALA N N 119.890 0.008 1
157 49 49 THR H H 7.011 0.000 1
158 49 49 THR CA C 60.551 0.045 1
159 49 49 THR N N 103.300 0.027 1
160 50 50 LYS H H 7.860 0.000 1
161 50 50 LYS CA C 56.521 0.015 1
162 50 50 LYS N N 123.085 0.010 1
163 51 51 THR H H 7.392 0.001 1
164 51 51 THR CA C 62.290 0.014 1
165 51 51 THR N N 111.300 0.018 1
166 52 52 PHE H H 10.358 0.000 1
167 52 52 PHE CA C 57.272 0.006 1
168 52 52 PHE N N 130.861 0.008 1
169 53 53 THR H H 9.109 0.000 1
170 53 53 THR CA C 61.641 0.009 1
171 53 53 THR N N 117.309 0.008 1
172 54 54 VAL H H 8.173 0.000 1
173 54 54 VAL CA C 58.067 0.001 1
174 54 54 VAL N N 123.584 0.009 1
175 55 55 THR H H 8.346 0.002 1
176 55 55 THR CA C 61.369 0.029 1
177 55 55 THR N N 123.895 0.000 1
178 56 56 GLU H H 7.794 0.000 1
179 56 56 GLU CA C 58.138 0.000 1
180 56 56 GLU N N 133.857 0.043 1
stop_
save_
save_10%_IL_chemical_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCA'
stop_
loop_
_Sample_label
$0%_IL
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name GB1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 MET CA C 54.786 0.000 1
2 2 2 GLN H H 8.346 0.001 1
3 2 2 GLN CA C 56.013 0.042 1
4 2 2 GLN N N 123.686 0.007 1
5 3 3 TYR H H 9.089 0.004 1
6 3 3 TYR CA C 57.270 0.019 1
7 3 3 TYR N N 124.252 0.014 1
8 4 4 LYS H H 9.127 0.004 1
9 4 4 LYS CA C 55.230 0.008 1
10 4 4 LYS N N 122.384 0.020 1
11 5 5 LEU H H 8.654 0.003 1
12 5 5 LEU CA C 52.805 0.020 1
13 5 5 LEU N N 126.494 0.015 1
14 6 6 ILE H H 9.124 0.005 1
15 6 6 ILE CA C 60.425 0.000 1
16 6 6 ILE N N 126.343 0.029 1
17 7 7 LEU H H 8.763 0.001 1
18 7 7 LEU CA C 54.531 0.014 1
19 7 7 LEU N N 126.002 0.016 1
20 8 8 ASN H H 8.921 0.002 1
21 8 8 ASN HD21 H 7.163 0.000 1
22 8 8 ASN HD22 H 6.768 0.000 1
23 8 8 ASN CA C 51.094 0.012 1
24 8 8 ASN N N 126.509 0.024 1
25 8 8 ASN ND2 N 111.358 0.002 1
26 9 9 GLY H H 7.889 0.003 1
27 9 9 GLY CA C 44.876 0.009 1
28 9 9 GLY N N 109.603 0.025 1
29 10 10 LYS H H 9.510 0.001 1
30 10 10 LYS CA C 59.203 0.003 1
31 10 10 LYS N N 121.078 0.005 1
32 11 11 THR H H 8.811 0.002 1
33 11 11 THR CA C 61.983 0.030 1
34 11 11 THR N N 108.473 0.020 1
35 12 12 LEU H H 7.369 0.002 1
36 12 12 LEU CA C 55.185 0.020 1
37 12 12 LEU N N 125.252 0.003 1
38 13 13 LYS H H 8.075 0.002 1
39 13 13 LYS CA C 53.858 0.009 1
40 13 13 LYS N N 123.396 0.013 1
41 14 14 GLY H H 8.432 0.003 1
42 14 14 GLY CA C 45.265 0.010 1
43 14 14 GLY N N 109.090 0.024 1
44 15 15 GLU H H 8.408 0.003 1
45 15 15 GLU CA C 54.692 0.017 1
46 15 15 GLU N N 118.746 0.003 1
47 16 16 THR H H 8.821 0.001 1
48 16 16 THR CA C 60.727 0.006 1
49 16 16 THR N N 116.066 0.017 1
50 17 17 THR H H 8.121 0.001 1
51 17 17 THR CA C 59.979 0.011 1
52 17 17 THR N N 112.134 0.028 1
53 18 18 THR H H 8.977 0.003 1
54 18 18 THR CA C 62.357 0.012 1
55 18 18 THR N N 114.269 0.020 1
56 19 19 GLU H H 7.908 0.004 1
57 19 19 GLU CA C 54.603 0.006 1
58 19 19 GLU N N 126.022 0.021 1
59 20 20 ALA H H 9.316 0.001 1
60 20 20 ALA CA C 50.969 0.016 1
61 20 20 ALA N N 127.245 0.018 1
62 21 21 VAL H H 8.500 0.003 1
63 21 21 VAL CA C 63.754 0.022 1
64 21 21 VAL N N 116.163 0.017 1
65 22 22 ASP H H 7.347 0.004 1
66 22 22 ASP CA C 52.621 0.005 1
67 22 22 ASP N N 115.228 0.027 1
68 23 23 ALA H H 8.299 0.002 1
69 23 23 ALA CA C 54.671 0.006 1
70 23 23 ALA N N 121.549 0.020 1
71 24 24 ALA H H 8.068 0.001 1
72 24 24 ALA CA C 54.810 0.009 1
73 24 24 ALA N N 120.795 0.000 1
74 25 25 THR H H 8.315 0.002 1
75 25 25 THR CA C 67.022 0.000 1
76 25 25 THR N N 116.598 0.023 1
77 26 26 ALA H H 7.186 0.001 1
78 26 26 ALA CA C 54.952 0.012 1
79 26 26 ALA N N 123.590 0.000 1
80 27 27 GLU H H 8.267 0.001 1
81 27 27 GLU CA C 59.747 0.009 1
82 27 27 GLU N N 116.610 0.027 1
83 28 28 LYS H H 6.977 0.002 1
84 28 28 LYS CA C 59.829 0.033 1
85 28 28 LYS N N 116.791 0.017 1
86 29 29 VAL H H 7.402 0.001 1
87 29 29 VAL CA C 66.042 0.010 1
88 29 29 VAL N N 120.387 0.025 1
89 30 30 PHE H H 8.542 0.002 1
90 30 30 PHE CA C 56.672 0.024 1
91 30 30 PHE N N 120.552 0.024 1
92 31 31 LYS H H 9.058 0.004 1
93 31 31 LYS CA C 60.048 0.016 1
94 31 31 LYS N N 122.770 0.024 1
95 32 32 GLN H H 7.494 0.001 1
96 32 32 GLN HE21 H 7.934 0.000 1
97 32 32 GLN HE22 H 6.846 0.000 1
98 32 32 GLN CA C 58.846 0.008 1
99 32 32 GLN N N 119.555 0.021 1
100 32 32 GLN NE2 N 115.095 0.006 1
101 33 33 TYR H H 8.228 0.001 1
102 33 33 TYR CA C 61.841 0.023 1
103 33 33 TYR N N 120.806 0.029 1
104 34 34 ALA H H 9.190 0.002 1
105 34 34 ALA CA C 56.354 0.009 1
106 34 34 ALA N N 122.666 0.031 1
107 35 35 ASN H H 8.340 0.002 1
108 35 35 ASN HD21 H 7.646 0.000 1
109 35 35 ASN HD22 H 6.979 0.000 1
110 35 35 ASN CA C 57.081 0.000 1
111 35 35 ASN N N 117.768 0.017 1
112 35 35 ASN ND2 N 112.008 0.005 1
113 36 36 ASP H H 8.936 0.002 1
114 36 36 ASP CA C 57.036 0.003 1
115 36 36 ASP N N 121.479 0.000 1
116 37 37 ASN H H 7.388 0.003 1
117 37 37 ASN HD21 H 6.649 0.000 1
118 37 37 ASN HD22 H 6.226 0.000 1
119 37 37 ASN CA C 53.856 0.015 1
120 37 37 ASN N N 115.292 0.010 1
121 37 37 ASN ND2 N 114.705 0.001 1
122 38 38 GLY H H 7.841 0.004 1
123 38 38 GLY CA C 46.830 0.021 1
124 38 38 GLY N N 107.910 0.018 1
125 39 39 VAL H H 8.129 0.002 1
126 39 39 VAL CA C 62.001 0.004 1
127 39 39 VAL N N 121.213 0.029 1
128 40 40 ASP H H 8.605 0.001 1
129 40 40 ASP CA C 52.799 0.016 1
130 40 40 ASP N N 127.784 0.025 1
131 41 41 GLY H H 7.779 0.004 1
132 41 41 GLY CA C 45.453 0.009 1
133 41 41 GLY N N 107.100 0.028 1
134 42 42 GLU H H 8.244 0.004 1
135 42 42 GLU CA C 55.624 0.002 1
136 42 42 GLU N N 120.915 0.015 1
137 43 43 TRP H H 9.315 0.001 1
138 43 43 TRP HE1 H 10.530 0.000 1
139 43 43 TRP CA C 57.912 0.011 1
140 43 43 TRP N N 128.538 0.012 1
141 43 43 TRP NE1 N 130.812 0.000 1
142 44 44 THR H H 9.295 0.000 1
143 44 44 THR CA C 60.582 0.006 1
144 44 44 THR N N 114.378 0.004 1
145 45 45 TYR H H 8.588 0.002 1
146 45 45 TYR CA C 56.987 0.001 1
147 45 45 TYR N N 120.808 0.018 1
148 46 46 ASP H H 7.646 0.005 1
149 46 46 ASP CA C 51.904 0.005 1
150 46 46 ASP N N 128.456 0.005 1
151 47 47 ASP H H 8.566 0.003 1
152 47 47 ASP CA C 56.355 0.000 1
153 47 47 ASP N N 125.009 0.030 1
154 48 48 ALA H H 8.327 0.001 1
155 48 48 ALA CA C 55.129 0.004 1
156 48 48 ALA N N 119.930 0.014 1
157 49 49 THR H H 7.029 0.001 1
158 49 49 THR CA C 60.538 0.000 1
159 49 49 THR N N 103.367 0.110 1
160 50 50 LYS H H 7.871 0.004 1
161 50 50 LYS CA C 56.628 0.047 1
162 50 50 LYS N N 123.057 0.041 1
163 51 51 THR H H 7.399 0.003 1
164 51 51 THR CA C 62.376 0.018 1
165 51 51 THR N N 111.242 0.065 1
166 52 52 PHE H H 10.379 0.005 1
167 52 52 PHE CA C 57.221 0.026 1
168 52 52 PHE N N 130.827 0.012 1
169 53 53 THR H H 9.079 0.004 1
170 53 53 THR CA C 61.598 0.012 1
171 53 53 THR N N 117.136 0.005 1
172 54 54 VAL H H 8.172 0.003 1
173 54 54 VAL CA C 58.103 0.016 1
174 54 54 VAL N N 123.303 0.020 1
175 55 55 THR H H 8.352 0.002 1
176 55 55 THR CA C 61.420 0.007 1
177 55 55 THR N N 123.938 0.033 1
178 56 56 GLU H H 7.788 0.004 1
179 56 56 GLU CA C 58.293 0.000 1
180 56 56 GLU N N 134.017 0.000 1
stop_
save_
save_25%_IL_chemical_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCA'
stop_
loop_
_Sample_label
$0%_IL
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name GB1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 MET CA C 54.791 0.000 1
2 2 2 GLN H H 8.366 0.001 1
3 2 2 GLN CA C 56.067 0.006 1
4 2 2 GLN N N 123.903 0.007 1
5 3 3 TYR H H 9.117 0.001 1
6 3 3 TYR CA C 57.391 0.005 1
7 3 3 TYR N N 123.590 0.016 1
8 4 4 LYS H H 9.234 0.001 1
9 4 4 LYS CA C 55.270 0.043 1
10 4 4 LYS N N 122.461 0.023 1
11 5 5 LEU H H 8.771 0.001 1
12 5 5 LEU CA C 52.961 0.004 1
13 5 5 LEU N N 126.475 0.000 1
14 6 6 ILE H H 9.190 0.002 1
15 6 6 ILE CA C 60.516 0.029 1
16 6 6 ILE N N 126.310 0.014 1
17 7 7 LEU H H 8.896 0.002 1
18 7 7 LEU CA C 54.564 0.019 1
19 7 7 LEU N N 126.381 0.000 1
20 8 8 ASN H H 8.978 0.001 1
21 8 8 ASN HD21 H 7.279 0.000 1
22 8 8 ASN HD22 H 6.851 0.000 1
23 8 8 ASN CA C 51.160 0.021 1
24 8 8 ASN N N 126.312 0.001 1
25 8 8 ASN ND2 N 111.509 0.004 1
26 9 9 GLY H H 7.918 0.001 1
27 9 9 GLY CA C 44.915 0.007 1
28 9 9 GLY N N 109.559 0.009 1
29 10 10 LYS H H 9.557 0.001 1
30 10 10 LYS CA C 59.193 0.008 1
31 10 10 LYS N N 120.922 0.003 1
32 11 11 THR H H 8.848 0.002 1
33 11 11 THR CA C 62.082 0.005 1
34 11 11 THR N N 108.311 0.020 1
35 12 12 LEU H H 7.412 0.000 1
36 12 12 LEU CA C 55.155 0.010 1
37 12 12 LEU N N 124.851 0.000 1
38 13 13 LYS H H 8.113 0.001 1
39 13 13 LYS CA C 53.961 0.001 1
40 13 13 LYS N N 123.028 0.007 1
41 14 14 GLY H H 8.506 0.001 1
42 14 14 GLY CA C 45.469 0.007 1
43 14 14 GLY N N 108.655 0.024 1
44 15 15 GLU H H 8.488 0.001 1
45 15 15 GLU CA C 54.704 0.033 1
46 15 15 GLU N N 118.891 0.000 1
47 16 16 THR H H 8.943 0.001 1
48 16 16 THR CA C 60.904 0.024 1
49 16 16 THR N N 116.201 0.015 1
50 17 17 THR H H 8.256 0.000 1
51 17 17 THR CA C 60.077 0.014 1
52 17 17 THR N N 112.555 0.020 1
53 18 18 THR H H 9.007 0.001 1
54 18 18 THR CA C 62.304 0.012 1
55 18 18 THR N N 113.439 0.015 1
56 19 19 GLU H H 7.923 0.001 1
57 19 19 GLU CA C 54.764 0.003 1
58 19 19 GLU N N 125.906 0.023 1
59 20 20 ALA H H 9.360 0.001 1
60 20 20 ALA CA C 51.146 0.001 1
61 20 20 ALA N N 126.785 0.021 1
62 21 21 VAL H H 8.599 0.001 1
63 21 21 VAL CA C 63.899 0.004 1
64 21 21 VAL N N 116.714 0.007 1
65 22 22 ASP H H 7.404 0.004 1
66 22 22 ASP CA C 52.762 0.005 1
67 22 22 ASP N N 115.024 0.000 1
68 23 23 ALA H H 8.365 0.000 1
69 23 23 ALA CA C 54.729 0.006 1
70 23 23 ALA N N 121.847 0.021 1
71 24 24 ALA H H 8.176 0.001 1
72 24 24 ALA CA C 67.022 0.000 1
73 24 24 ALA N N 121.089 0.000 1
74 25 25 THR H H 8.437 0.018 1
75 25 25 THR CA C 67.253 0.000 1
76 25 25 THR N N 116.695 0.170 1
77 26 26 ALA H H 7.291 0.003 1
78 26 26 ALA CA C 55.086 0.060 1
79 26 26 ALA N N 123.506 0.000 1
80 27 27 GLU H H 8.274 0.001 1
81 27 27 GLU CA C 59.745 0.030 1
82 27 27 GLU N N 116.467 0.014 1
83 28 28 LYS H H 7.068 0.001 1
84 28 28 LYS CA C 59.797 0.052 1
85 28 28 LYS N N 116.950 0.000 1
86 29 29 VAL H H 7.578 0.002 1
87 29 29 VAL CA C 66.100 0.004 1
88 29 29 VAL N N 119.980 0.017 1
89 30 30 PHE H H 8.636 0.001 1
90 30 30 PHE CA C 57.015 0.036 1
91 30 30 PHE N N 120.288 0.024 1
92 31 31 LYS H H 9.074 0.002 1
93 31 31 LYS CA C 60.258 0.011 1
94 31 31 LYS N N 122.487 0.024 1
95 32 32 GLN H H 7.664 0.000 1
96 32 32 GLN HE21 H 8.019 0.000 1
97 32 32 GLN HE22 H 6.874 0.000 1
98 32 32 GLN CA C 58.977 0.047 1
99 32 32 GLN N N 119.637 0.009 1
100 32 32 GLN NE2 N 114.977 0.001 1
101 33 33 TYR H H 8.248 0.000 1
102 33 33 TYR CA C 61.745 0.013 1
103 33 33 TYR N N 120.496 0.018 1
104 34 34 ALA H H 9.243 0.001 1
105 34 34 ALA CA C 56.377 0.000 1
106 34 34 ALA N N 122.650 0.038 1
107 35 35 ASN H H 8.500 0.001 1
108 35 35 ASN HD21 H 7.761 0.000 1
109 35 35 ASN HD22 H 7.064 0.000 1
110 35 35 ASN CA C 57.133 0.001 1
111 35 35 ASN N N 117.919 0.016 1
112 35 35 ASN ND2 N 112.047 0.013 1
113 36 36 ASP H H 8.976 0.000 1
114 36 36 ASP CA C 57.281 0.031 1
115 36 36 ASP N N 121.480 0.000 1
116 37 37 ASN H H 7.414 0.000 1
117 37 37 ASN HD21 H 6.647 0.000 1
118 37 37 ASN HD22 H 6.226 0.000 1
119 37 37 ASN CA C 53.969 0.013 1
120 37 37 ASN N N 115.063 0.005 1
121 37 37 ASN ND2 N 114.200 0.034 1
122 38 38 GLY H H 7.935 0.000 1
123 38 38 GLY CA C 46.868 0.007 1
124 38 38 GLY N N 107.625 0.014 1
125 39 39 VAL H H 8.220 0.002 1
126 39 39 VAL CA C 62.091 0.001 1
127 39 39 VAL N N 121.394 0.014 1
128 40 40 ASP H H 8.696 0.002 1
129 40 40 ASP CA C 52.926 0.010 1
130 40 40 ASP N N 127.771 0.007 1
131 41 41 GLY H H 7.885 0.001 1
132 41 41 GLY CA C 45.496 0.005 1
133 41 41 GLY N N 107.093 0.011 1
134 42 42 GLU H H 8.355 0.003 1
135 42 42 GLU CA C 55.629 0.022 1
136 42 42 GLU N N 120.723 0.020 1
137 43 43 TRP H H 9.367 0.003 1
138 43 43 TRP HE1 H 10.613 0.000 1
139 43 43 TRP CA C 57.979 0.038 1
140 43 43 TRP N N 128.666 0.019 1
141 43 43 TRP NE1 N 130.986 0.000 1
142 44 44 THR H H 9.338 0.001 1
143 44 44 THR CA C 60.634 0.002 1
144 44 44 THR N N 113.712 0.019 1
145 45 45 TYR H H 8.684 0.002 1
146 45 45 TYR CA C 57.095 0.029 1
147 45 45 TYR N N 120.892 0.014 1
148 46 46 ASP H H 7.702 0.002 1
149 46 46 ASP CA C 51.996 0.002 1
150 46 46 ASP N N 128.354 0.000 1
151 47 47 ASP H H 8.636 0.000 1
152 47 47 ASP CA C 56.426 0.011 1
153 47 47 ASP N N 125.079 0.010 1
154 48 48 ALA H H 8.384 0.001 1
155 48 48 ALA CA C 55.163 0.027 1
156 48 48 ALA N N 119.877 0.009 1
157 49 49 THR H H 7.104 0.003 1
158 49 49 THR CA C 60.543 0.055 1
159 49 49 THR N N 103.217 0.033 1
160 50 50 LYS H H 7.928 0.001 1
161 50 50 LYS CA C 56.607 0.019 1
162 50 50 LYS N N 122.787 0.045 1
163 51 51 THR H H 7.473 0.003 1
164 51 51 THR CA C 62.517 0.004 1
165 51 51 THR N N 111.335 0.042 1
166 52 52 PHE H H 10.435 0.003 1
167 52 52 PHE CA C 57.237 0.016 1
168 52 52 PHE N N 130.675 0.021 1
169 53 53 THR H H 9.096 0.003 1
170 53 53 THR CA C 61.585 0.037 1
171 53 53 THR N N 116.934 0.011 1
172 54 54 VAL H H 8.232 0.003 1
173 54 54 VAL CA C 58.189 0.035 1
174 54 54 VAL N N 123.015 0.008 1
175 55 55 THR H H 8.402 0.001 1
176 55 55 THR CA C 61.472 0.023 1
177 55 55 THR N N 123.952 0.005 1
178 56 56 GLU H H 7.830 0.001 1
179 56 56 GLU CA C 58.262 0.000 1
180 56 56 GLU N N 133.466 0.022 1
stop_
save_
save_50%_IL_chemical_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCA'
stop_
loop_
_Sample_label
$0%_IL
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name GB1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 MET CA C 54.954 0.000 1
2 2 2 GLN H H 8.509 0.000 1
3 2 2 GLN CA C 56.136 0.030 1
4 2 2 GLN N N 124.425 0.030 1
5 3 3 TYR H H 9.236 0.003 1
6 3 3 TYR CA C 57.501 0.000 1
7 3 3 TYR N N 122.668 0.019 1
8 4 4 LYS H H 9.473 0.000 1
9 4 4 LYS CA C 55.451 0.010 1
10 4 4 LYS N N 122.453 0.000 1
11 5 5 LEU H H 8.983 0.002 1
12 5 5 LEU CA C 53.343 0.000 1
13 5 5 LEU N N 126.471 0.031 1
14 6 6 ILE H H 9.354 0.001 1
15 6 6 ILE CA C 60.689 0.038 1
16 6 6 ILE N N 126.160 0.064 1
17 7 7 LEU H H 9.145 0.000 1
18 7 7 LEU CA C 54.715 0.099 1
19 7 7 LEU N N 127.074 0.005 1
20 8 8 ASN H H 9.146 0.002 1
21 8 8 ASN HD21 H 7.553 0.000 1
22 8 8 ASN HD22 H 7.084 0.000 1
23 8 8 ASN CA C 51.394 0.055 1
24 8 8 ASN N N 126.008 0.023 1
25 8 8 ASN ND2 N 111.922 0.006 1
26 9 9 GLY H H 8.091 0.010 1
27 9 9 GLY CA C 45.028 0.004 1
28 9 9 GLY N N 109.500 0.030 1
29 10 10 LYS H H 9.716 0.002 1
30 10 10 LYS CA C 59.252 0.005 1
31 10 10 LYS N N 120.781 0.024 1
32 11 11 THR H H 8.955 0.004 1
33 11 11 THR CA C 62.208 0.006 1
34 11 11 THR N N 108.045 0.052 1
35 12 12 LEU H H 7.533 0.006 1
36 12 12 LEU CA C 55.336 0.006 1
37 12 12 LEU N N 124.078 0.039 1
38 13 13 LYS H H 8.267 0.001 1
39 13 13 LYS CA C 54.064 0.010 1
40 13 13 LYS N N 122.772 0.045 1
41 14 14 GLY H H 8.704 0.003 1
42 14 14 GLY CA C 45.874 0.006 1
43 14 14 GLY N N 107.969 0.031 1
44 15 15 GLU H H 8.712 0.004 1
45 15 15 GLU CA C 54.655 0.000 1
46 15 15 GLU N N 119.431 0.007 1
47 16 16 THR H H 9.119 0.002 1
48 16 16 THR CA C 60.984 0.024 1
49 16 16 THR N N 116.224 0.000 1
50 17 17 THR H H 8.494 0.002 1
51 17 17 THR CA C 60.292 0.000 1
52 17 17 THR N N 113.005 0.025 1
53 18 18 THR H H 9.131 0.000 1
54 18 18 THR CA C 62.373 0.020 1
55 18 18 THR N N 112.716 0.037 1
56 19 19 GLU H H 8.073 0.003 1
57 19 19 GLU CA C 55.057 0.078 1
58 19 19 GLU N N 126.052 0.023 1
59 20 20 ALA H H 9.489 0.001 1
60 20 20 ALA CA C 51.424 0.018 1
61 20 20 ALA N N 125.909 0.030 1
62 21 21 VAL H H 8.870 0.000 1
63 21 21 VAL CA C 64.189 0.000 1
64 21 21 VAL N N 117.804 0.021 1
65 22 22 ASP H H 7.582 0.000 1
66 22 22 ASP CA C 52.993 0.000 1
67 22 22 ASP N N 114.991 0.000 1
68 23 23 ALA H H 8.557 0.000 1
69 23 23 ALA CA C 54.982 0.055 1
70 23 23 ALA N N 122.462 0.022 1
71 24 24 ALA H H 8.402 0.000 1
72 24 24 ALA CA C 55.062 0.006 1
73 24 24 ALA N N 121.347 0.000 1
74 25 25 THR H H 8.655 0.001 1
75 25 25 THR CA C 67.687 0.000 1
76 25 25 THR N N 117.073 0.021 1
77 26 26 ALA H H 7.505 0.004 1
78 26 26 ALA CA C 55.347 0.000 1
79 26 26 ALA N N 123.501 0.010 1
80 27 27 GLU H H 8.444 0.000 1
81 27 27 GLU CA C 59.870 0.003 1
82 27 27 GLU N N 116.486 0.000 1
83 28 28 LYS H H 7.289 0.000 1
84 28 28 LYS CA C 59.901 0.045 1
85 28 28 LYS N N 117.156 0.005 1
86 29 29 VAL H H 7.834 0.000 1
87 29 29 VAL CA C 66.309 0.000 1
88 29 29 VAL N N 119.742 0.099 1
89 30 30 PHE H H 8.829 0.000 1
90 30 30 PHE CA C 57.578 0.077 1
91 30 30 PHE N N 119.825 0.015 1
92 31 31 LYS H H 9.194 0.002 1
93 31 31 LYS CA C 60.442 0.074 1
94 31 31 LYS N N 122.300 0.027 1
95 32 32 GLN H H 7.947 0.003 1
96 32 32 GLN CA C 59.376 0.044 1
97 32 32 GLN N N 119.743 0.032 1
98 33 33 TYR H H 8.430 0.001 1
99 33 33 TYR CA C 61.777 0.000 1
100 33 33 TYR N N 120.299 0.084 1
101 34 34 ALA H H 9.414 0.000 1
102 34 34 ALA CA C 56.533 0.027 1
103 34 34 ALA N N 122.679 0.000 1
104 35 35 ASN H H 8.767 0.002 1
105 35 35 ASN HD21 H 7.997 0.000 1
106 35 35 ASN HD22 H 7.305 0.000 1
107 35 35 ASN CA C 57.341 0.003 1
108 35 35 ASN N N 118.198 0.022 1
109 35 35 ASN ND2 N 112.208 0.002 1
110 36 36 ASP H H 9.124 0.002 1
111 36 36 ASP CA C 57.399 0.018 1
112 36 36 ASP N N 121.365 0.000 1
113 37 37 ASN H H 7.565 0.001 1
114 37 37 ASN HD21 H 6.751 0.000 1
115 37 37 ASN HD22 H 6.174 0.000 1
116 37 37 ASN CA C 54.115 0.000 1
117 37 37 ASN N N 114.744 0.114 1
118 37 37 ASN ND2 N 114.175 0.013 1
119 38 38 GLY H H 8.153 0.002 1
120 38 38 GLY CA C 47.023 0.001 1
121 38 38 GLY N N 107.321 0.000 1
122 39 39 VAL H H 8.430 0.007 1
123 39 39 VAL CA C 62.210 0.028 1
124 39 39 VAL N N 121.468 0.017 1
125 40 40 ASP H H 8.861 0.001 1
126 40 40 ASP CA C 53.075 0.017 1
127 40 40 ASP N N 127.523 0.006 1
128 41 41 GLY H H 8.150 0.003 1
129 41 41 GLY CA C 45.653 0.009 1
130 41 41 GLY N N 107.153 0.016 1
131 42 42 GLU H H 8.602 0.003 1
132 42 42 GLU CA C 55.644 0.000 1
133 42 42 GLU N N 120.500 0.014 1
134 43 43 TRP H H 9.551 0.001 1
135 43 43 TRP HE1 H 10.829 0.000 1
136 43 43 TRP CA C 58.147 0.037 1
137 43 43 TRP N N 129.181 0.024 1
138 43 43 TRP NE1 N 131.301 0.000 1
139 44 44 THR H H 9.455 0.004 1
140 44 44 THR CA C 60.795 0.028 1
141 44 44 THR N N 112.746 0.025 1
142 45 45 TYR H H 8.883 0.003 1
143 45 45 TYR CA C 57.424 0.000 1
144 45 45 TYR N N 121.155 0.029 1
145 46 46 ASP H H 7.855 0.006 1
146 46 46 ASP CA C 52.184 0.081 1
147 46 46 ASP N N 128.184 0.023 1
148 47 47 ASP H H 8.836 0.002 1
149 47 47 ASP CA C 56.595 0.010 1
150 47 47 ASP N N 125.275 0.056 1
151 48 48 ALA H H 8.543 0.001 1
152 48 48 ALA CA C 55.369 0.000 1
153 48 48 ALA N N 119.716 0.017 1
154 49 49 THR H H 7.290 0.000 1
155 49 49 THR CA C 60.726 0.063 1
156 49 49 THR N N 102.866 0.010 1
157 50 50 LYS H H 8.090 0.004 1
158 50 50 LYS CA C 56.452 0.000 1
159 50 50 LYS N N 122.324 0.041 1
160 51 51 THR H H 7.681 0.000 1
161 51 51 THR CA C 62.797 0.000 1
162 51 51 THR N N 111.584 0.021 1
163 52 52 PHE H H 10.571 0.000 1
164 52 52 PHE CA C 57.464 0.088 1
165 52 52 PHE N N 130.345 0.043 1
166 53 53 THR H H 9.199 0.009 1
167 53 53 THR CA C 61.608 0.000 1
168 53 53 THR N N 116.552 0.140 1
169 54 54 VAL H H 8.400 0.000 1
170 54 54 VAL CA C 58.401 0.028 1
171 54 54 VAL N N 122.654 0.000 1
172 55 55 THR H H 8.581 0.002 1
173 55 55 THR CA C 61.600 0.029 1
174 55 55 THR N N 124.067 0.037 1
175 56 56 GLU H H 7.968 0.004 1
176 56 56 GLU CA C 58.336 0.000 1
177 56 56 GLU N N 132.965 0.011 1
stop_
save_
save_KBr_chemical_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCA'
stop_
loop_
_Sample_label
$0%_IL
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name GB1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 MET CA C 55.182 0.000 1
2 2 2 GLN H H 8.486 0.000 1
3 2 2 GLN CA C 56.175 0.000 1
4 2 2 GLN N N 124.045 0.010 1
5 3 3 TYR H H 9.286 0.002 1
6 3 3 TYR CA C 57.450 0.000 1
7 3 3 TYR N N 124.761 0.015 1
8 4 4 LYS H H 9.260 0.003 1
9 4 4 LYS CA C 55.515 0.000 1
10 4 4 LYS N N 122.343 0.008 1
11 5 5 LEU H H 8.821 0.002 1
12 5 5 LEU CA C 53.032 0.000 1
13 5 5 LEU N N 126.330 0.009 1
14 6 6 ILE H H 9.279 0.002 1
15 6 6 ILE CA C 60.451 0.000 1
16 6 6 ILE N N 126.496 0.028 1
17 7 7 LEU H H 8.853 0.002 1
18 7 7 LEU CA C 54.648 0.000 1
19 7 7 LEU N N 126.002 0.020 1
20 8 8 ASN H H 9.075 0.002 1
21 8 8 ASN CA C 51.493 0.000 1
22 8 8 ASN N N 126.109 0.013 1
23 9 9 GLY H H 8.125 0.002 1
24 9 9 GLY CA C 45.070 0.000 1
25 9 9 GLY N N 109.667 0.015 1
26 10 10 LYS H H 9.446 0.001 1
27 10 10 LYS CA C 59.293 0.000 1
28 10 10 LYS N N 121.263 0.012 1
29 11 11 THR H H 8.854 0.000 1
30 11 11 THR CA C 62.133 0.000 1
31 11 11 THR N N 108.840 0.012 1
32 12 12 LEU H H 7.470 0.002 1
33 12 12 LEU CA C 55.599 0.016 1
34 12 12 LEU N N 124.837 0.011 1
35 13 13 LYS H H 8.280 0.001 1
36 13 13 LYS CA C 54.345 0.010 1
37 13 13 LYS N N 124.461 0.060 1
38 14 14 GLY H H 8.585 0.000 1
39 14 14 GLY CA C 45.664 0.000 1
40 14 14 GLY N N 109.855 0.012 1
41 15 15 GLU H H 8.470 0.001 1
42 15 15 GLU CA C 54.941 0.003 1
43 15 15 GLU N N 119.561 0.034 1
44 16 16 THR H H 8.914 0.000 1
45 16 16 THR CA C 60.875 0.005 1
46 16 16 THR N N 116.305 0.017 1
47 17 17 THR H H 8.252 0.001 1
48 17 17 THR CA C 60.155 0.010 1
49 17 17 THR N N 112.359 0.028 1
50 18 18 THR H H 9.154 0.000 1
51 18 18 THR CA C 62.708 0.034 1
52 18 18 THR N N 114.863 0.049 1
53 19 19 GLU H H 8.084 0.000 1
54 19 19 GLU CA C 54.842 0.013 1
55 19 19 GLU N N 126.133 0.028 1
56 20 20 ALA H H 9.451 0.001 1
57 20 20 ALA CA C 51.286 0.008 1
58 20 20 ALA N N 126.774 0.077 1
59 21 21 VAL H H 8.514 0.000 1
60 21 21 VAL CA C 63.827 0.034 1
61 21 21 VAL N N 116.259 0.029 1
62 22 22 ASP H H 7.516 0.002 1
63 22 22 ASP CA C 52.878 0.014 1
64 22 22 ASP N N 115.346 0.015 1
65 23 23 ALA H H 8.353 0.000 1
66 23 23 ALA CA C 54.921 0.017 1
67 23 23 ALA N N 122.085 0.011 1
68 24 24 ALA H H 8.174 0.001 1
69 24 24 ALA CA C 55.091 0.006 1
70 24 24 ALA N N 120.939 0.000 1
71 25 25 THR H H 8.466 0.002 1
72 25 25 THR CA C 67.177 0.053 1
73 25 25 THR N N 116.630 0.019 1
74 26 26 ALA H H 7.372 0.001 1
75 26 26 ALA CA C 55.154 0.017 1
76 26 26 ALA N N 123.645 0.035 1
77 27 27 GLU H H 8.470 0.002 1
78 27 27 GLU CA C 59.941 0.001 1
79 27 27 GLU N N 116.512 0.112 1
80 28 28 LYS H H 7.166 0.000 1
81 28 28 LYS CA C 60.011 0.005 1
82 28 28 LYS N N 117.330 0.000 1
83 29 29 VAL H H 7.525 0.001 1
84 29 29 VAL CA C 66.248 0.011 1
85 29 29 VAL N N 120.733 0.037 1
86 30 30 PHE H H 8.694 0.001 1
87 30 30 PHE CA C 56.814 0.037 1
88 30 30 PHE N N 120.985 0.148 1
89 31 31 LYS H H 9.276 0.000 1
90 31 31 LYS CA C 60.284 0.002 1
91 31 31 LYS N N 123.440 0.006 1
92 32 32 GLN H H 7.681 0.001 1
93 32 32 GLN CA C 59.109 0.017 1
94 32 32 GLN N N 119.860 0.012 1
95 33 33 TYR H H 8.405 0.001 1
96 33 33 TYR CA C 62.153 0.005 1
97 33 33 TYR N N 121.467 0.007 1
98 34 34 ALA H H 9.419 0.000 1
99 34 34 ALA CA C 56.489 0.008 1
100 34 34 ALA N N 123.002 0.096 1
101 35 35 ASN H H 8.542 0.000 1
102 35 35 ASN CA C 57.187 0.051 1
103 35 35 ASN N N 117.958 0.042 1
104 36 36 ASP H H 8.997 0.000 1
105 36 36 ASP CA C 57.082 0.029 1
106 36 36 ASP N N 121.523 0.000 1
107 37 37 ASN H H 7.577 0.000 1
108 37 37 ASN CA C 54.045 0.010 1
109 37 37 ASN N N 115.457 0.009 1
110 38 38 GLY H H 7.981 0.001 1
111 38 38 GLY CA C 47.302 0.003 1
112 38 38 GLY N N 108.654 0.013 1
113 39 39 VAL H H 8.278 0.001 1
114 39 39 VAL CA C 62.126 0.008 1
115 39 39 VAL N N 121.163 0.011 1
116 40 40 ASP H H 8.777 0.000 1
117 40 40 ASP CA C 52.921 0.018 1
118 40 40 ASP N N 127.999 0.050 1
119 41 41 GLY H H 7.944 0.001 1
120 41 41 GLY CA C 45.658 0.014 1
121 41 41 GLY N N 107.767 0.035 1
122 42 42 GLU H H 8.398 0.001 1
123 42 42 GLU CA C 55.583 0.004 1
124 42 42 GLU N N 120.525 0.000 1
125 43 43 TRP H H 9.387 0.002 1
126 43 43 TRP CA C 58.326 0.008 1
127 43 43 TRP N N 128.515 0.018 1
128 44 44 THR H H 9.399 0.000 1
129 44 44 THR CA C 60.886 0.006 1
130 44 44 THR N N 115.252 0.008 1
131 45 45 TYR H H 8.678 0.001 1
132 45 45 TYR CA C 57.013 0.020 1
133 45 45 TYR N N 121.826 0.091 1
134 46 46 ASP H H 7.825 0.001 1
135 46 46 ASP CA C 52.055 0.015 1
136 46 46 ASP N N 128.466 0.007 1
137 47 47 ASP H H 8.666 0.000 1
138 47 47 ASP CA C 56.490 0.015 1
139 47 47 ASP N N 124.924 0.021 1
140 48 48 ALA H H 8.421 0.001 1
141 48 48 ALA CA C 55.207 0.089 1
142 48 48 ALA N N 120.453 0.024 1
143 49 49 THR H H 7.168 0.002 1
144 49 49 THR CA C 60.589 0.058 1
145 49 49 THR N N 103.504 0.016 1
146 50 50 LYS H H 8.031 0.003 1
147 50 50 LYS CA C 57.087 0.058 1
148 50 50 LYS N N 122.999 0.075 1
149 51 51 THR H H 7.534 0.004 1
150 51 51 THR CA C 62.406 0.010 1
151 51 51 THR N N 111.515 0.066 1
152 52 52 PHE H H 10.527 0.000 1
153 52 52 PHE CA C 57.549 0.017 1
154 52 52 PHE N N 130.752 0.000 1
155 53 53 THR H H 9.278 0.004 1
156 53 53 THR CA C 61.807 0.004 1
157 53 53 THR N N 117.481 0.006 1
158 54 54 VAL H H 8.426 0.000 1
159 54 54 VAL CA C 58.406 0.002 1
160 54 54 VAL N N 124.173 0.002 1
161 55 55 THR H H 8.561 0.002 1
162 55 55 THR CA C 61.433 0.012 1
163 55 55 THR N N 123.599 0.030 1
164 56 56 GLU H H 8.097 0.000 1
165 56 56 GLU CA C 58.393 0.000 1
166 56 56 GLU N N 133.479 0.040 1
stop_
save_