data_17839
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Ga98 solution structure
;
_BMRB_accession_number 17839
_BMRB_flat_file_name bmr17839.str
_Entry_type original
_Submission_date 2011-08-08
_Accession_date 2011-08-08
_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 He Yanan . .
2 Chen Yihong . .
3 Alexander Patrick . .
4 Bryan Philip . .
5 Orban John . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 276
"13C chemical shifts" 213
"15N chemical shifts" 56
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-02-28 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
17840 GB98
17841 GB98-T25I,L20A
17843 GB98-T25I
stop_
_Original_release_date 2012-02-28
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Mutational tipping points for switching protein folds and functions'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 22325777
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 He Yanan . .
2 Chen Yihong . .
3 Alexander Patrick . .
4 Bryan Philip . .
5 Orban John . .
stop_
_Journal_abbreviation Structure
_Journal_volume 20
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 283
_Page_last 291
_Year 2012
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name Ga98
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Ga98 $Ga98
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_Ga98
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Ga98
_Molecular_mass 6355.419
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 56
_Mol_residue_sequence
;
TTYKLILNLKQAKEEAIKEL
VDAGTAEKYFKLIANAKTVE
GVWTLKDEIKTFTVTE
;
loop_
_Residue_seq_code
_Residue_label
1 THR 2 THR 3 TYR 4 LYS 5 LEU
6 ILE 7 LEU 8 ASN 9 LEU 10 LYS
11 GLN 12 ALA 13 LYS 14 GLU 15 GLU
16 ALA 17 ILE 18 LYS 19 GLU 20 LEU
21 VAL 22 ASP 23 ALA 24 GLY 25 THR
26 ALA 27 GLU 28 LYS 29 TYR 30 PHE
31 LYS 32 LEU 33 ILE 34 ALA 35 ASN
36 ALA 37 LYS 38 THR 39 VAL 40 GLU
41 GLY 42 VAL 43 TRP 44 THR 45 LEU
46 LYS 47 ASP 48 GLU 49 ILE 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 2015-01-30
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
BMRB 16116 entity 100.00 56 98.21 98.21 9.89e-28
BMRB 17840 GB98 100.00 56 98.21 98.21 7.54e-28
PDB 2KDL "Nmr Structures Of Ga95 And Gb95, Two Designed Proteins With 95% Sequence Identity But Different Folds And Functions" 100.00 56 98.21 98.21 9.89e-28
PDB 2LHC "Ga98 Solution Structure" 100.00 56 100.00 100.00 1.25e-28
PDB 2LHD "Gb98 Solution Structure" 100.00 56 98.21 98.21 7.54e-28
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$Ga98 . . . . Synthetic construct PGA98
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
$Ga98 'recombinant technology' . Escherichia coli BL21DE3 PPAL8
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Ga98 . mM 0.1 0.3 '[U-100% 13C; U-100% 15N]'
'potassium phosphate' 100 mM . . 'natural abundance'
H2O 95 % . . 'natural abundance'
D2O 5 % . . 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Saveframe_category software
_Name CNS
_Version 'cns_solve 1.21'
loop_
_Vendor
_Address
_Electronic_address
'Brunger A. T. et.al.' . .
stop_
loop_
_Task
refinement
'structure solution'
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Goddard et al' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_NMRDraw
_Saveframe_category software
_Name NMRDraw
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
'processing display'
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
'data processing'
stop_
_Details .
save_
save_CSI
_Saveframe_category software
_Name CSI
_Version 2.0
loop_
_Vendor
_Address
_Electronic_address
'David Wishart, Brian Sykes' . .
stop_
loop_
_Task
'secondary structure prediction'
stop_
_Details .
save_
save_TALOS
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'dihedral angle restraints determination'
stop_
_Details .
save_
save_Molmol
_Saveframe_category software
_Name Molmol
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Koradi, Billeter and Wuthrich' . .
stop_
loop_
_Task
'structure display'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 2.0
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
'data collection'
stop_
_Details .
save_
save_NOEID
_Saveframe_category software
_Name NOEID
_Version 1.20
loop_
_Vendor
_Address
_Electronic_address
'Lisa Parsons' . .
stop_
loop_
_Task
'make noesy peak lists and CNS input tables'
stop_
_Details 'Home made program'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DMX
_Field_strength 600
_Details 'with a Z axis gradient 1H/13C/15N triple resonance cryoprobe'
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCACB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_1
save_
save_3D_H(CCO)NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
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' 100 . mM
pH 7.0 . pH
pressure 1 . atm
temperature 278 . 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 . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 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_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D CBCA(CO)NH'
'3D HNCACB'
'3D C(CO)NH'
'3D HNCO'
'3D 1H-13C NOESY aliphatic'
'3D 1H-13C NOESY aromatic'
'3D H(CCO)NH'
'3D HBHA(CO)NH'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Ga98
_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 THR C C 173.523 0.5 1
2 1 1 THR CA C 61.668 0.5 1
3 1 1 THR CB C 69.923 0.5 1
4 1 1 THR CG2 C 21.312 0.5 1
5 2 2 THR H H 7.994 0.005 1
6 2 2 THR HA H 4.125 0.022 1
7 2 2 THR HB H 3.95 0.001 1
8 2 2 THR HG2 H 0.917 0.032 1
9 2 2 THR C C 173.743 0.5 1
10 2 2 THR CA C 61.651 0.156 1
11 2 2 THR CB C 69.626 0.124 1
12 2 2 THR CG2 C 21.312 0.5 1
13 2 2 THR N N 128.64 0.032 1
14 3 3 TYR H H 8.325 0.013 1
15 3 3 TYR HA H 4.182 0.022 1
16 3 3 TYR HB2 H 2.69 0.024 1
17 3 3 TYR HB3 H 2.69 0.024 1
18 3 3 TYR HD1 H 6.896 0.05 1
19 3 3 TYR HD2 H 6.896 0.05 1
20 3 3 TYR HE1 H 6.649 0.11 1
21 3 3 TYR HE2 H 6.649 0.11 1
22 3 3 TYR C C 175.675 0.5 1
23 3 3 TYR CA C 58.3 0.058 1
24 3 3 TYR CB C 38.518 0.095 1
25 3 3 TYR CE1 C 118.066 0.5 1
26 3 3 TYR CE2 C 118.066 0.5 1
27 3 3 TYR N N 124.112 0.042 1
28 4 4 LYS H H 8.027 0.032 1
29 4 4 LYS HA H 3.883 0.026 1
30 4 4 LYS HB2 H 1.436 0.019 1
31 4 4 LYS HB3 H 1.436 0.019 1
32 4 4 LYS HG2 H 0.993 0.008 1
33 4 4 LYS HG3 H 0.993 0.008 1
34 4 4 LYS HE2 H 2.709 0.05 1
35 4 4 LYS HE3 H 2.709 0.05 1
36 4 4 LYS C C 175.923 0.5 1
37 4 4 LYS CA C 56.423 0.023 1
38 4 4 LYS CB C 32.767 0.213 1
39 4 4 LYS CG C 24.371 0.5 1
40 4 4 LYS CD C 28.938 0.5 1
41 4 4 LYS CE C 38.978 0.5 1
42 4 4 LYS N N 122.769 0.5 1
43 5 5 LEU H H 7.919 0.028 1
44 5 5 LEU HA H 4.06 0.018 1
45 5 5 LEU HB2 H 1.399 0.016 1
46 5 5 LEU HB3 H 1.399 0.016 1
47 5 5 LEU HG H 1.489 0.024 1
48 5 5 LEU HD1 H 0.637 0.009 2
49 5 5 LEU C C 177.167 0.5 1
50 5 5 LEU CA C 55.289 0.002 1
51 5 5 LEU CB C 42.015 0.039 1
52 5 5 LEU CG C 27.181 0.5 1
53 5 5 LEU CD1 C 23.786 0.5 1
54 5 5 LEU N N 122.314 0.012 1
55 6 6 ILE H H 7.998 0.026 1
56 6 6 ILE HA H 3.865 0.026 1
57 6 6 ILE HB H 1.703 0.016 1
58 6 6 ILE HG12 H 1.298 0.044 1
59 6 6 ILE HG13 H 1.298 0.044 1
60 6 6 ILE HD1 H 0.655 0.02 1
61 6 6 ILE C C 176.231 0.5 1
62 6 6 ILE CA C 61.39 0.22 1
63 6 6 ILE CB C 37.859 0.036 1
64 6 6 ILE CG1 C 27.503 0.5 1
65 6 6 ILE CD1 C 17.229 0.5 1
66 6 6 ILE N N 122.789 0.5 1
67 7 7 LEU H H 8.099 0.015 1
68 7 7 LEU HA H 4.18 0.018 1
69 7 7 LEU HB2 H 1.436 0.026 1
70 7 7 LEU HB3 H 1.436 0.026 1
71 7 7 LEU HG H 1.556 0.034 1
72 7 7 LEU HD1 H 0.653 0.05 2
73 7 7 LEU C C 177.079 0.5 1
74 7 7 LEU CA C 55.056 0.039 1
75 7 7 LEU CB C 42.718 0.039 1
76 7 7 LEU CG C 25.21 0.097 1
77 7 7 LEU N N 125.831 0.047 1
78 8 8 ASN H H 8.058 0.029 1
79 8 8 ASN HA H 4.474 0.025 1
80 8 8 ASN HB2 H 2.852 0.03 2
81 8 8 ASN HB3 H 2.661 0.019 2
82 8 8 ASN C C 175.25 0.5 1
83 8 8 ASN CA C 52.483 0.088 1
84 8 8 ASN CB C 38.877 0.102 1
85 8 8 ASN N N 118.052 0.066 1
86 9 9 LEU H H 8.251 0.01 1
87 9 9 LEU HA H 3.652 0.016 1
88 9 9 LEU HB2 H 1.213 0.074 1
89 9 9 LEU HB3 H 1.213 0.074 1
90 9 9 LEU HG H 1.673 0.05 1
91 9 9 LEU HD1 H 0.319 0.015 2
92 9 9 LEU C C 177.065 0.5 1
93 9 9 LEU CA C 58.524 0.021 1
94 9 9 LEU CB C 41.95 0.1 1
95 9 9 LEU CG C 25.524 0.111 1
96 9 9 LEU CD1 C 23.405 0.5 1
97 9 9 LEU N N 121.908 0.019 1
98 10 10 LYS H H 7.94 0.012 1
99 10 10 LYS HA H 3.66 0.013 1
100 10 10 LYS HB2 H 1.712 0.029 1
101 10 10 LYS HB3 H 1.712 0.029 1
102 10 10 LYS HD2 H 1.26 0.05 1
103 10 10 LYS HD3 H 1.26 0.05 1
104 10 10 LYS C C 178.689 0.5 1
105 10 10 LYS CA C 59.8 0.161 1
106 10 10 LYS CB C 32.269 0.12 1
107 10 10 LYS CG C 25.191 0.5 1
108 10 10 LYS CE C 42.081 0.5 1
109 10 10 LYS N N 118.87 0.11 1
110 11 11 GLN H H 7.549 0.024 1
111 11 11 GLN HA H 3.897 0.022 1
112 11 11 GLN HB2 H 1.992 0.051 1
113 11 11 GLN HB3 H 1.992 0.051 1
114 11 11 GLN HG2 H 2.238 0.082 2
115 11 11 GLN HG3 H 2.385 0.006 2
116 11 11 GLN C C 179.084 0.5 1
117 11 11 GLN CA C 59.185 0.152 1
118 11 11 GLN CB C 29.471 0.133 1
119 11 11 GLN CG C 33.199 0.06 1
120 11 11 GLN N N 117.959 0.5 1
121 12 12 ALA H H 8.363 0.015 1
122 12 12 ALA HA H 3.903 0.02 1
123 12 12 ALA HB H 1.101 0.032 1
124 12 12 ALA C C 179.596 0.5 1
125 12 12 ALA CA C 55.423 0.022 1
126 12 12 ALA CB C 18.216 0.064 1
127 12 12 ALA N N 122.975 0.5 1
128 13 13 LYS H H 8.097 0.026 1
129 13 13 LYS HA H 3.337 0.085 1
130 13 13 LYS HB2 H 1.626 0.061 1
131 13 13 LYS HB3 H 1.626 0.061 1
132 13 13 LYS HD2 H 1.418 0.028 1
133 13 13 LYS HD3 H 1.418 0.028 1
134 13 13 LYS C C 177.621 0.5 1
135 13 13 LYS CA C 60.687 0.157 1
136 13 13 LYS CB C 32.883 0.028 1
137 13 13 LYS CE C 41.993 0.5 1
138 13 13 LYS N N 116.93 0.012 1
139 14 14 GLU H H 7.582 0.022 1
140 14 14 GLU HA H 3.714 0.073 1
141 14 14 GLU HB2 H 1.88 0.018 1
142 14 14 GLU HB3 H 1.88 0.018 1
143 14 14 GLU HG2 H 2.245 0.009 1
144 14 14 GLU HG3 H 2.245 0.009 1
145 14 14 GLU C C 180.065 0.5 1
146 14 14 GLU CA C 59.584 0.023 1
147 14 14 GLU CB C 29.189 0.189 1
148 14 14 GLU CG C 36.402 0.5 1
149 14 14 GLU N N 116.977 0.5 1
150 15 15 GLU H H 8.313 0.035 1
151 15 15 GLU HA H 3.909 0.024 1
152 15 15 GLU HB2 H 1.959 0.039 1
153 15 15 GLU HB3 H 1.959 0.039 1
154 15 15 GLU HG2 H 2.158 0.063 2
155 15 15 GLU HG3 H 2.358 0.044 2
156 15 15 GLU C C 178.367 0.5 1
157 15 15 GLU CA C 58.599 0.23 1
158 15 15 GLU CB C 29.035 0.031 1
159 15 15 GLU CG C 33.416 0.5 1
160 15 15 GLU N N 119.464 0.015 1
161 16 16 ALA H H 8.427 0.029 1
162 16 16 ALA HA H 3.778 0.012 1
163 16 16 ALA HB H 0.949 0.024 1
164 16 16 ALA C C 179.245 0.5 1
165 16 16 ALA CA C 55.332 0.04 1
166 16 16 ALA CB C 18.756 0.5 1
167 16 16 ALA N N 122.073 0.003 1
168 17 17 ILE H H 8.177 0.014 1
169 17 17 ILE HA H 3.099 0.015 1
170 17 17 ILE HB H 1.574 0.013 1
171 17 17 ILE HG2 H 0.774 0.01 1
172 17 17 ILE HD1 H 0.496 0.05 1
173 17 17 ILE C C 177.196 0.5 1
174 17 17 ILE CA C 65.069 0.053 1
175 17 17 ILE CB C 36.634 0.02 1
176 17 17 ILE N N 117.151 0.032 1
177 18 18 LYS H H 7.525 0.017 1
178 18 18 LYS HA H 3.669 0.036 1
179 18 18 LYS HB2 H 1.648 0.012 1
180 18 18 LYS HB3 H 1.648 0.012 1
181 18 18 LYS C C 178.279 0.5 1
182 18 18 LYS CA C 59.975 0.5 1
183 18 18 LYS CB C 32.015 0.174 1
184 18 18 LYS N N 119.317 0.009 1
185 19 19 GLU H H 8.226 0.021 1
186 19 19 GLU HA H 3.925 0.038 1
187 19 19 GLU HB2 H 1.991 0.002 2
188 19 19 GLU HB3 H 1.822 0.067 2
189 19 19 GLU HG2 H 1.979 0.039 1
190 19 19 GLU HG3 H 1.979 0.039 1
191 19 19 GLU C C 178.104 0.5 1
192 19 19 GLU CA C 58.905 0.124 1
193 19 19 GLU CB C 28.531 0.5 1
194 19 19 GLU CG C 36.285 0.5 1
195 19 19 GLU N N 119.267 0.5 1
196 20 20 LEU H H 8.018 0.017 1
197 20 20 LEU HA H 3.923 0.005 1
198 20 20 LEU HD1 H 0.592 0.061 2
199 20 20 LEU C C 179.991 0.5 1
200 20 20 LEU CA C 58.102 0.5 1
201 20 20 LEU CB C 40.825 0.5 1
202 20 20 LEU N N 120.447 0.034 1
203 21 21 VAL H H 9.048 0.021 1
204 21 21 VAL HA H 3.818 0.074 1
205 21 21 VAL HB H 2.142 0.073 1
206 21 21 VAL HG1 H 0.768 0.038 2
207 21 21 VAL C C 177.431 0.5 1
208 21 21 VAL CA C 66.379 0.016 1
209 21 21 VAL CB C 31.987 0.5 1
210 21 21 VAL CG1 C 23.127 0.5 1
211 21 21 VAL N N 124.479 0.5 1
212 22 22 ASP H H 8.077 0.021 1
213 22 22 ASP HA H 3.944 0.017 1
214 22 22 ASP HB2 H 2.666 0.006 2
215 22 22 ASP HB3 H 2.497 0.021 2
216 22 22 ASP C C 179.713 0.5 1
217 22 22 ASP CA C 57.116 0.156 1
218 22 22 ASP CB C 39.5 0.167 1
219 22 22 ASP N N 121.941 0.5 1
220 23 23 ALA H H 6.897 0.015 1
221 23 23 ALA HA H 4.18 0.085 1
222 23 23 ALA HB H 1.327 0.042 1
223 23 23 ALA C C 177.855 0.5 1
224 23 23 ALA CA C 52.301 0.5 1
225 23 23 ALA CB C 18.99 0.5 1
226 23 23 ALA N N 116.831 0.5 1
227 24 24 GLY H H 8.002 0.006 1
228 24 24 GLY HA2 H 3.949 0.03 2
229 24 24 GLY HA3 H 3.745 0.009 2
230 24 24 GLY C C 174.665 0.5 1
231 24 24 GLY CA C 45.811 0.067 1
232 24 24 GLY N N 107.83 0.035 1
233 25 25 THR H H 7.784 0.018 1
234 25 25 THR HA H 3.818 0.062 1
235 25 25 THR HB H 3.59 0.044 1
236 25 25 THR HG2 H 1.298 0.035 1
237 25 25 THR C C 173.187 0.5 1
238 25 25 THR CA C 64.001 0.009 1
239 25 25 THR CB C 69.674 0.073 1
240 25 25 THR N N 117.914 0.025 1
241 26 26 ALA H H 8.749 0.018 1
242 26 26 ALA HA H 3.997 0.034 1
243 26 26 ALA HB H 1.258 0.024 1
244 26 26 ALA C C 177.884 0.5 1
245 26 26 ALA CA C 53.109 0.017 1
246 26 26 ALA CB C 18.868 0.079 1
247 26 26 ALA N N 128.48 0.009 1
248 27 27 GLU H H 8.15 0.024 1
249 27 27 GLU HA H 2.239 0.038 1
250 27 27 GLU HB2 H 1.548 0.012 1
251 27 27 GLU HB3 H 1.548 0.012 1
252 27 27 GLU HG2 H 1.889 0.028 1
253 27 27 GLU HG3 H 1.889 0.028 1
254 27 27 GLU C C 178.631 0.5 1
255 27 27 GLU CA C 57.838 0.12 1
256 27 27 GLU CB C 28.918 0.071 1
257 27 27 GLU CG C 35.919 0.5 1
258 27 27 GLU N N 120.909 0.045 1
259 28 28 LYS H H 7.989 0.011 1
260 28 28 LYS HA H 3.789 0.04 1
261 28 28 LYS HB2 H 2.21 0.013 1
262 28 28 LYS HB3 H 2.21 0.013 1
263 28 28 LYS HD2 H 1.406 0.089 1
264 28 28 LYS HD3 H 1.406 0.089 1
265 28 28 LYS C C 177.211 0.5 1
266 28 28 LYS CA C 58.09 0.01 1
267 28 28 LYS CB C 30.996 0.26 1
268 28 28 LYS N N 117.447 0.02 1
269 29 29 TYR H H 7.273 0.019 1
270 29 29 TYR HA H 4.387 0.024 1
271 29 29 TYR HB2 H 3.103 0.039 2
272 29 29 TYR HB3 H 2.5 0.02 2
273 29 29 TYR HD1 H 6.964 0.006 1
274 29 29 TYR HD2 H 6.964 0.006 1
275 29 29 TYR HE1 H 6.678 0.024 1
276 29 29 TYR HE2 H 6.678 0.024 1
277 29 29 TYR C C 177.313 0.5 1
278 29 29 TYR CA C 59.358 0.04 1
279 29 29 TYR CB C 38.456 0.026 1
280 29 29 TYR CD1 C 126.886 0.5 1
281 29 29 TYR CD2 C 126.886 0.5 1
282 29 29 TYR CE1 C 118.394 0.5 1
283 29 29 TYR CE2 C 118.394 0.5 1
284 29 29 TYR N N 116.462 0.022 1
285 30 30 PHE H H 7.991 0.013 1
286 30 30 PHE HA H 4.08 0.017 1
287 30 30 PHE HB2 H 3.072 0.028 1
288 30 30 PHE HB3 H 3.072 0.028 1
289 30 30 PHE HD1 H 6.95 0.035 1
290 30 30 PHE HD2 H 6.95 0.035 1
291 30 30 PHE C C 178.762 0.5 1
292 30 30 PHE CA C 58.572 0.031 1
293 30 30 PHE CB C 42.121 0.009 1
294 30 30 PHE N N 119.334 0.042 1
295 31 31 LYS H H 7.916 0.026 1
296 31 31 LYS HA H 3.904 0.053 1
297 31 31 LYS HB2 H 1.623 0.017 1
298 31 31 LYS HB3 H 1.623 0.017 1
299 31 31 LYS HG2 H 1.268 0.017 1
300 31 31 LYS HG3 H 1.268 0.017 1
301 31 31 LYS HE2 H 2.481 0.001 1
302 31 31 LYS HE3 H 2.481 0.001 1
303 31 31 LYS C C 177.694 0.5 1
304 31 31 LYS CA C 58.62 0.054 1
305 31 31 LYS CB C 31.552 0.122 1
306 31 31 LYS CG C 23.669 0.5 1
307 31 31 LYS CE C 41.671 0.5 1
308 31 31 LYS N N 118.612 0.002 1
309 32 32 LEU H H 7.316 0.02 1
310 32 32 LEU HA H 3.765 0.099 1
311 32 32 LEU HB2 H 1.939 0.017 2
312 32 32 LEU HB3 H 1.392 0.046 2
313 32 32 LEU HG H 1.675 0.017 1
314 32 32 LEU HD1 H 0.685 0.029 2
315 32 32 LEU C C 177.021 0.5 1
316 32 32 LEU CA C 57.341 0.5 1
317 32 32 LEU CB C 41.417 0.5 1
318 32 32 LEU N N 117.737 0.043 1
319 33 33 ILE H H 7.62 0.012 1
320 33 33 ILE HA H 3.652 0.08 1
321 33 33 ILE HB H 2.097 0.025 1
322 33 33 ILE HG12 H 1.299 0.026 1
323 33 33 ILE HG13 H 1.299 0.026 1
324 33 33 ILE HD1 H 0.658 0.019 1
325 33 33 ILE C C 177.489 0.5 1
326 33 33 ILE CA C 61.785 0.5 1
327 33 33 ILE CB C 35.702 0.5 1
328 33 33 ILE N N 119.064 0.5 1
329 34 34 ALA H H 7.594 0.014 1
330 34 34 ALA HA H 3.78 0.03 1
331 34 34 ALA HB H 1.223 0.022 1
332 34 34 ALA C C 179.128 0.5 1
333 34 34 ALA CA C 54.852 0.037 1
334 34 34 ALA CB C 18.25 0.116 1
335 34 34 ALA N N 119.319 0.006 1
336 35 35 ASN H H 7.264 0.017 1
337 35 35 ASN HA H 4.493 0.016 1
338 35 35 ASN HB2 H 2.658 0.033 2
339 35 35 ASN HB3 H 2.499 0.023 2
340 35 35 ASN C C 175.265 0.5 1
341 35 35 ASN CA C 52.596 0.002 1
342 35 35 ASN CB C 38.907 0.082 1
343 35 35 ASN N N 112.212 0.018 1
344 36 36 ALA H H 7.27 0.018 1
345 36 36 ALA HA H 4.009 0.026 1
346 36 36 ALA HB H 1.201 0.017 1
347 36 36 ALA C C 177.826 0.5 1
348 36 36 ALA CA C 53.137 0.044 1
349 36 36 ALA CB C 19.517 0.5 1
350 36 36 ALA N N 124.435 0.043 1
351 37 37 LYS H H 8.682 0.016 1
352 37 37 LYS HA H 4.173 0.045 1
353 37 37 LYS HB2 H 1.819 0.023 2
354 37 37 LYS HB3 H 1.556 0.033 2
355 37 37 LYS HG2 H 1.324 0.012 1
356 37 37 LYS HG3 H 1.324 0.012 1
357 37 37 LYS C C 176.772 0.5 1
358 37 37 LYS CA C 56.537 0.024 1
359 37 37 LYS CB C 34.899 0.095 1
360 37 37 LYS CG C 25.088 0.5 1
361 37 37 LYS CD C 28.542 0.5 1
362 37 37 LYS CE C 41.539 0.5 1
363 37 37 LYS N N 116.671 0.024 1
364 38 38 THR H H 7.232 0.013 1
365 38 38 THR HA H 4.541 0.026 1
366 38 38 THR HB H 4.392 0.041 1
367 38 38 THR HG2 H 0.966 0.018 1
368 38 38 THR C C 173.816 0.5 1
369 38 38 THR CA C 58.209 0.005 1
370 38 38 THR CB C 72.726 0.109 1
371 38 38 THR CG2 C 21.927 0.5 1
372 38 38 THR N N 106.22 0.5 1
373 39 39 VAL H H 8.835 0.018 1
374 39 39 VAL HA H 2.878 0.037 1
375 39 39 VAL HB H 1.628 0.02 1
376 39 39 VAL HG1 H 0.661 0.048 2
377 39 39 VAL C C 176.655 0.5 1
378 39 39 VAL CA C 67.118 0.053 1
379 39 39 VAL CB C 31.26 0.256 1
380 39 39 VAL N N 122.896 0.5 1
381 40 40 GLU H H 8.735 0.013 1
382 40 40 GLU HA H 3.782 0.023 1
383 40 40 GLU HB2 H 1.786 0.025 1
384 40 40 GLU HB3 H 1.786 0.025 1
385 40 40 GLU HG2 H 2.117 0.023 1
386 40 40 GLU HG3 H 2.117 0.023 1
387 40 40 GLU C C 179.362 0.5 1
388 40 40 GLU CA C 59.924 0.134 1
389 40 40 GLU CB C 28.256 0.156 1
390 40 40 GLU CG C 36.68 0.5 1
391 40 40 GLU N N 117.945 0.025 1
392 41 41 GLY H H 8.019 0.011 1
393 41 41 GLY HA2 H 3.603 0.023 2
394 41 41 GLY HA3 H 2.457 0.041 2
395 41 41 GLY C C 176.275 0.5 1
396 41 41 GLY CA C 46.305 0.147 1
397 41 41 GLY N N 108.576 0.055 1
398 42 42 VAL H H 7.705 0.015 1
399 42 42 VAL HA H 3.743 0.016 1
400 42 42 VAL HB H 2.006 0.057 1
401 42 42 VAL HG1 H 0.611 0.026 2
402 42 42 VAL HG2 H 0.681 0.044 2
403 42 42 VAL C C 177.211 0.5 1
404 42 42 VAL CA C 67.317 0.115 1
405 42 42 VAL CB C 30.233 0.002 1
406 42 42 VAL CG1 C 23.688 0.5 1
407 42 42 VAL N N 122.823 0.5 1
408 43 43 TRP H H 7.497 0.048 1
409 43 43 TRP HA H 4.312 0.032 1
410 43 43 TRP HB2 H 3.194 0.025 2
411 43 43 TRP HB3 H 3.09 0.012 2
412 43 43 TRP HD1 H 6.933 0.036 1
413 43 43 TRP HE1 H 9.882 0.004 1
414 43 43 TRP HE3 H 7.276 0.033 1
415 43 43 TRP HZ2 H 7.234 0.002 1
416 43 43 TRP HZ3 H 6.926 0.004 1
417 43 43 TRP HH2 H 6.801 0.105 1
418 43 43 TRP C C 178.879 0.5 1
419 43 43 TRP CA C 59.233 0.03 1
420 43 43 TRP CB C 28.803 0.076 1
421 43 43 TRP CD1 C 129.535 0.5 1
422 43 43 TRP CE3 C 120.116 0.012 1
423 43 43 TRP CZ2 C 114.529 0.5 1
424 43 43 TRP CZ3 C 123.992 0.5 1
425 43 43 TRP CH2 C 121.152 0.5 1
426 43 43 TRP N N 119.439 0.5 1
427 43 43 TRP NE1 N 128.274 0.5 1
428 44 44 THR H H 8.278 0.034 1
429 44 44 THR HA H 3.877 0.034 1
430 44 44 THR HB H 4.099 0.081 1
431 44 44 THR HG2 H 1.059 0.024 1
432 44 44 THR C C 177.299 0.5 1
433 44 44 THR CA C 66.178 0.002 1
434 44 44 THR CB C 68.938 0.106 1
435 44 44 THR CG2 C 22.161 0.5 1
436 44 44 THR N N 115.13 0.02 1
437 45 45 LEU H H 7.835 0.016 1
438 45 45 LEU HA H 3.939 0.038 1
439 45 45 LEU HB2 H 1.671 0.049 1
440 45 45 LEU HB3 H 1.671 0.049 1
441 45 45 LEU HG H 1.098 0.016 1
442 45 45 LEU HD1 H 0.642 0.009 2
443 45 45 LEU C C 178.235 0.5 1
444 45 45 LEU CA C 57.647 0.036 1
445 45 45 LEU CB C 42.308 0.037 1
446 45 45 LEU CG C 24.678 0.5 1
447 45 45 LEU N N 123.159 0.018 1
448 46 46 LYS H H 8.521 0.025 1
449 46 46 LYS HA H 3.52 0.025 1
450 46 46 LYS HB2 H 1.811 0.082 1
451 46 46 LYS HB3 H 1.811 0.082 1
452 46 46 LYS HG2 H 1.222 0.018 1
453 46 46 LYS HG3 H 1.222 0.018 1
454 46 46 LYS C C 177.518 0.5 1
455 46 46 LYS CA C 60.558 0.002 1
456 46 46 LYS CB C 30.225 0.066 1
457 46 46 LYS N N 119.348 0.022 1
458 47 47 ASP H H 7.45 0.012 1
459 47 47 ASP HA H 3.736 0.089 1
460 47 47 ASP HB2 H 2.484 0.029 1
461 47 47 ASP HB3 H 2.484 0.029 1
462 47 47 ASP C C 178.689 0.5 1
463 47 47 ASP CA C 57.139 0.024 1
464 47 47 ASP CB C 39.796 0.157 1
465 47 47 ASP N N 117.39 0.5 1
466 48 48 GLU H H 7.732 0.068 1
467 48 48 GLU HA H 3.76 0.013 1
468 48 48 GLU HB2 H 1.855 0.025 1
469 48 48 GLU HB3 H 1.855 0.025 1
470 48 48 GLU C C 179.201 0.5 1
471 48 48 GLU CA C 59.072 0.021 1
472 48 48 GLU CB C 29.661 0.044 1
473 48 48 GLU CG C 35.685 0.5 1
474 48 48 GLU N N 121.902 0.018 1
475 49 49 ILE H H 8.551 0.01 1
476 49 49 ILE HA H 3.58 0.04 1
477 49 49 ILE HB H 1.47 0.049 1
478 49 49 ILE HD1 H 0.555 0.043 1
479 49 49 ILE C C 178.704 0.5 1
480 49 49 ILE CA C 64.001 0.153 1
481 49 49 ILE CB C 37.963 0.5 1
482 49 49 ILE N N 120.605 0.01 1
483 50 50 LYS H H 7.567 0.024 1
484 50 50 LYS HA H 3.709 0.06 1
485 50 50 LYS HB2 H 1.65 0.055 1
486 50 50 LYS HB3 H 1.65 0.055 1
487 50 50 LYS HE2 H 2.767 0.05 1
488 50 50 LYS HE3 H 2.767 0.05 1
489 50 50 LYS C C 177.753 0.5 1
490 50 50 LYS CA C 59.664 0.186 1
491 50 50 LYS CB C 32.153 0.137 1
492 50 50 LYS CG C 25.44 0.5 1
493 50 50 LYS N N 119.061 0.178 1
494 51 51 THR H H 7.426 0.003 1
495 51 51 THR HA H 4.148 0.003 1
496 51 51 THR HB H 3.853 0.055 1
497 51 51 THR HG2 H 0.963 0.029 1
498 51 51 THR C C 175.44 0.5 1
499 51 51 THR CA C 63.347 0.134 1
500 51 51 THR CB C 69.707 0.23 1
501 51 51 THR N N 109.727 0.046 1
502 52 52 PHE H H 7.446 0.018 1
503 52 52 PHE HA H 4.508 0.043 1
504 52 52 PHE HB2 H 2.965 0.021 2
505 52 52 PHE HB3 H 2.869 0.027 2
506 52 52 PHE HD1 H 6.639 0.025 1
507 52 52 PHE HD2 H 6.639 0.025 1
508 52 52 PHE HE1 H 6.958 0.044 1
509 52 52 PHE HE2 H 6.958 0.044 1
510 52 52 PHE C C 176.816 0.5 1
511 52 52 PHE CA C 56.96 0.034 1
512 52 52 PHE CB C 37.524 0.063 1
513 52 52 PHE CD1 C 130.709 0.5 1
514 52 52 PHE CD2 C 130.709 0.5 1
515 52 52 PHE CE1 C 132.594 0.5 1
516 52 52 PHE CE2 C 132.594 0.5 1
517 52 52 PHE N N 120.966 0.038 1
518 53 53 THR H H 7.953 0.029 1
519 53 53 THR HA H 4.223 0.019 1
520 53 53 THR HB H 4.089 0.009 1
521 53 53 THR HG2 H 1.007 0.05 1
522 53 53 THR C C 180.987 0.5 1
523 53 53 THR CA C 58.214 0.5 1
524 53 53 THR CB C 70.157 0.5 1
525 53 53 THR N N 114.357 0.017 1
526 54 54 VAL H H 8.045 0.02 1
527 54 54 VAL HA H 4.102 0.037 1
528 54 54 VAL HB H 1.998 0.003 1
529 54 54 VAL HG1 H 0.752 0.025 2
530 54 54 VAL C C 179.509 0.5 1
531 54 54 VAL CA C 62.553 0.01 1
532 54 54 VAL CB C 32.722 0.048 1
533 54 54 VAL CG1 C 20.815 0.5 1
534 54 54 VAL N N 122.097 0.5 1
535 55 55 THR H H 8.209 0.007 1
536 55 55 THR HA H 4.235 0.05 1
537 55 55 THR HB H 4.015 0.05 1
538 55 55 THR HG2 H 0.967 0.05 1
539 55 55 THR CA C 61.732 0.5 1
540 55 55 THR CB C 69.869 0.5 1
541 55 55 THR N N 118.59 0.004 1
542 56 56 GLU H H 7.993 0.002 1
543 56 56 GLU CA C 57.985 0.5 1
544 56 56 GLU CB C 30.469 0.5 1
545 56 56 GLU N N 128.656 0.056 1
stop_
save_