data_6166
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the second complement control protein (CCP) module of the GABA(B)R1a receptor, Pro-119 cis conformer
;
_BMRB_accession_number 6166
_BMRB_flat_file_name bmr6166.str
_Entry_type original
_Submission_date 2004-04-02
_Accession_date 2004-04-02
_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 Blein S. C. .
2 Uhrin D. . .
3 Smith B. O. .
4 White J. H. .
5 Barlow P. N. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
coupling_constants 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 395
"13C chemical shifts" 230
"15N chemical shifts" 72
"coupling constants" 23
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2004-09-07 original author .
stop_
_Original_release_date 2004-09-07
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structural analysis of the CCP modules of the GABAB receptor 1a: Only one of the two CCP modules is compactly folded.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15304491
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Blein S. C. .
2 Ginham R. . .
3 Uhrin D. . .
4 Smith B. O. .
5 Soares D. C. .
6 Veltel S. . .
7 McIlhinney R.A. J. .
8 White J. H. .
9 Barlow P. N. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume 279
_Journal_issue 46
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 48292
_Page_last 48306
_Year 2004
_Details .
loop_
_Keyword
'GABA(B) receptor'
'cis-trans isomerisation'
'CCP module'
'sushi domain'
'short consensus repeat'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Gamma_B
_Saveframe_category molecular_system
_Mol_system_name 'Gamma-aminobutyric acid type B receptor'
_Abbreviation_common 'Gamma-aminobutyric acid type B receptor'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Gamma-aminobutyric acid type B receptor' $Gamma_B
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Gamma_B
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Gamma-aminobutyric acid type B receptor'
_Abbreviation_common 'Gamma-aminobutyric acid type B receptor'
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 68
_Mol_residue_sequence
;
EAEFVRICSKSYLTLENGKV
FLTGGDLPALDGARVEFRCD
PDFHLVGSSRSVCSQGQWST
PKPHCQVN
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 92 GLU 2 93 ALA 3 94 GLU 4 95 PHE 5 96 VAL
6 97 ARG 7 98 ILE 8 99 CYS 9 100 SER 10 101 LYS
11 102 SER 12 103 TYR 13 104 LEU 14 105 THR 15 106 LEU
16 107 GLU 17 108 ASN 18 109 GLY 19 110 LYS 20 111 VAL
21 112 PHE 22 113 LEU 23 114 THR 24 115 GLY 25 116 GLY
26 117 ASP 27 118 LEU 28 119 PRO 29 120 ALA 30 121 LEU
31 122 ASP 32 123 GLY 33 124 ALA 34 125 ARG 35 126 VAL
36 127 GLU 37 128 PHE 38 129 ARG 39 130 CYS 40 131 ASP
41 132 PRO 42 133 ASP 43 134 PHE 44 135 HIS 45 136 LEU
46 137 VAL 47 138 GLY 48 139 SER 49 140 SER 50 141 ARG
51 142 SER 52 143 VAL 53 144 CYS 54 145 SER 55 146 GLN
56 147 GLY 57 148 GLN 58 149 TRP 59 150 SER 60 151 THR
61 152 PRO 62 153 LYS 63 154 PRO 64 155 HIS 65 156 CYS
66 157 GLN 67 158 VAL 68 159 ASN
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
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
BMRB 6171 Gamma-aminobutyric 100.00 68 100.00 100.00 1.69e-42
PDB 1SRZ "Solution Structure Of The Second Complement Control Protein (Ccp) Module Of The Gaba(B)r1a Receptor, Pro-119 Trans Conformer" 100.00 68 100.00 100.00 1.69e-42
PDB 1SS2 "Solution Structure Of The Second Complement Control Protein (Ccp) Module Of The Gaba(B)r1a Receptor, Pro-119 Cis Conformer" 100.00 68 100.00 100.00 1.69e-42
EMBL CAA71398 "GABA-BR1a receptor [Rattus norvegicus]" 94.12 960 100.00 100.00 4.14e-36
EMBL CAE84069 "gamma-aminobutyric acid (GABA) B receptor 1 [Rattus norvegicus]" 94.12 960 100.00 100.00 4.14e-36
EMBL CAH40831 "GABA-BR1h receptor [Rattus norvegicus]" 94.12 203 100.00 100.00 1.57e-37
EMBL CAH40832 "GABA-BR1i receptor [Rattus norvegicus]" 91.18 206 100.00 100.00 1.57e-36
EMBL CAL91172 "GABA-B1j [Rattus norvegicus]" 91.18 229 100.00 100.00 1.55e-35
GB AAD19656 "GABAb receptor subtype 1a [Rattus norvegicus]" 94.12 960 100.00 100.00 4.14e-36
GB AAD19658 "GABAb receptor subtype 1c form a [Rattus norvegicus]" 94.12 991 100.00 100.00 3.95e-36
GB AAK69540 "GABA type B receptor 1f [Rattus norvegicus]" 91.18 984 100.00 100.00 1.10e-34
GB AAL26807 "GABA B receptor 1g [Rattus norvegicus]" 91.18 239 100.00 100.00 2.99e-36
GB EDL84628 "gamma-aminobutyric acid (GABA) B receptor 1, isoform CRA_a [Rattus norvegicus]" 91.18 984 100.00 100.00 1.10e-34
REF NP_112290 "gamma-aminobutyric acid type B receptor subunit 1 precursor [Rattus norvegicus]" 94.12 960 100.00 100.00 4.14e-36
REF XP_006255941 "PREDICTED: gamma-aminobutyric acid type B receptor subunit 1 isoform X1 [Rattus norvegicus]" 94.12 991 100.00 100.00 3.95e-36
REF XP_008770922 "PREDICTED: gamma-aminobutyric acid type B receptor subunit 1 isoform X2 [Rattus norvegicus]" 91.18 984 100.00 100.00 1.10e-34
SP Q9Z0U4 "RecName: Full=Gamma-aminobutyric acid type B receptor subunit 1; Short=GABA-B receptor 1; Short=GABA-B-R1; Short=GABA-BR1; Shor" 94.12 991 100.00 100.00 3.95e-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
$Gamma_B Rat 10116 Eukaryota Metazoa Rattus norvegicus
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$Gamma_B 'recombinant technology' 'P. pastoris' fungal yeast KM71 plasmid PPICZALPHA
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
_Isotopic_labeling
$Gamma_B 1 mM '[U-15N; U-13C]'
'deuterated sodium acetate' 20 mM .
D2O 10 % .
H2O 90 % .
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Saveframe_category software
_Name VNMR
_Version 6.1
loop_
_Task
collection
stop_
_Details Varian
save_
save_AZARA
_Saveframe_category software
_Name AZARA
_Version 2.6
loop_
_Task
processing
stop_
_Details 'Boucher, W.'
save_
save_ANSIG
_Saveframe_category software
_Name ANSIG
_Version 3.3
loop_
_Task
'data analysis'
stop_
_Details 'Kraulis, P.'
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.0
loop_
_Task
'structure solution'
refinement
stop_
_Details Brunger
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_13C-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label $sample_1
save_
save_3D_15N-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label $sample_1
save_
save_HNHA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 4 . pH
temperature 310 . K
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
H2O H 1 protons ppm 4.766 internal direct . internal . 1.0 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation
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_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Gamma-aminobutyric acid type B receptor'
_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 92 1 GLU CA C 55.7441 0.1890 .
2 92 1 GLU CB C 30.1111 0.1400 .
3 92 1 GLU CG C 35.3798 0.2250 .
4 92 1 GLU HA H 4.0401 0.0070 .
5 92 1 GLU HB2 H 2.1159 0.0320 .
6 92 1 GLU HB3 H 2.0948 0.0270 .
7 92 1 GLU HG2 H 2.4169 0.0230 .
8 92 1 GLU HG3 H 2.4169 0.0230 .
9 93 2 ALA CA C 52.6277 0.1350 .
10 93 2 ALA CB C 19.3063 0.1870 .
11 93 2 ALA HA H 4.3090 0.0160 .
12 93 2 ALA HB H 1.3428 0.0170 .
13 93 2 ALA H H 8.6569 0.0060 .
14 93 2 ALA N N 126.1970 0.0000 .
15 94 3 GLU CA C 56.5002 0.1700 .
16 94 3 GLU CB C 30.0895 0.2320 .
17 94 3 GLU CG C 35.3414 0.3030 .
18 94 3 GLU HA H 4.2285 0.0170 .
19 94 3 GLU HB2 H 1.9051 0.0530 .
20 94 3 GLU HB3 H 1.8782 0.0560 .
21 94 3 GLU HG2 H 2.2394 0.0390 .
22 94 3 GLU HG3 H 2.2140 0.0330 .
23 94 3 GLU H H 8.3538 0.0100 .
24 94 3 GLU N N 120.7947 0.0800 .
25 95 4 PHE CA C 57.4009 0.1760 .
26 95 4 PHE CB C 39.6964 0.1730 .
27 95 4 PHE CD1 C 131.9493 0.0730 .
28 95 4 PHE CD2 C 131.9493 0.0730 .
29 95 4 PHE CE1 C 131.5760 0.0000 .
30 95 4 PHE CE2 C 131.5760 0.0000 .
31 95 4 PHE HA H 4.6518 0.0230 .
32 95 4 PHE HB2 H 3.1013 0.0160 .
33 95 4 PHE HB3 H 3.0059 0.0230 .
34 95 4 PHE HD1 H 7.2250 0.0060 .
35 95 4 PHE HD2 H 7.2250 0.0060 .
36 95 4 PHE HE1 H 7.3300 0.0060 .
37 95 4 PHE HE2 H 7.3300 0.0060 .
38 95 4 PHE H H 8.1489 0.0200 .
39 95 4 PHE N N 121.4153 0.0300 .
40 96 5 VAL CA C 62.2060 0.1430 .
41 96 5 VAL CB C 32.9950 0.1850 .
42 96 5 VAL CG1 C 21.0160 0.0000 .
43 96 5 VAL CG2 C 21.0160 0.0000 .
44 96 5 VAL HA H 4.0273 0.0120 .
45 96 5 VAL HB H 1.9563 0.0010 .
46 96 5 VAL HG1 H 0.8650 0.0040 .
47 96 5 VAL HG2 H 0.8650 0.0040 .
48 96 5 VAL H H 7.9035 0.0240 .
49 96 5 VAL N N 122.6818 0.1920 .
50 97 6 ARG CA C 55.8500 0.0000 .
51 97 6 ARG CB C 30.7470 0.0000 .
52 97 6 ARG CD C 43.7380 0.1950 .
53 97 6 ARG CG C 27.3430 0.2190 .
54 97 6 ARG HA H 4.3370 0.0140 .
55 97 6 ARG HB2 H 1.7425 0.0070 .
56 97 6 ARG HB3 H 1.6365 0.0110 .
57 97 6 ARG HD2 H 3.1530 0.0000 .
58 97 6 ARG HD3 H 3.1530 0.0000 .
59 97 6 ARG HG2 H 1.6062 0.0480 .
60 97 6 ARG HG3 H 1.5880 0.0000 .
61 97 6 ARG H H 8.2126 0.0170 .
62 97 6 ARG N N 126.1991 0.1240 .
63 98 7 ILE CA C 59.6192 0.2050 .
64 98 7 ILE CB C 41.2404 0.1630 .
65 98 7 ILE CD1 C 13.3277 0.0590 .
66 98 7 ILE CG1 C 27.0830 0.1880 .
67 98 7 ILE CG2 C 17.5080 0.1170 .
68 98 7 ILE HA H 4.3602 0.0250 .
69 98 7 ILE HB H 1.7092 0.0190 .
70 98 7 ILE HD1 H 0.8174 0.0310 .
71 98 7 ILE HG12 H 1.3834 0.0120 .
72 98 7 ILE HG13 H 1.0315 0.0190 .
73 98 7 ILE HG2 H 0.8695 0.0360 .
74 98 7 ILE H H 7.9672 0.0900 .
75 98 7 ILE N N 121.7745 0.1970 .
76 99 8 CYS CA C 56.2993 0.2510 .
77 99 8 CYS CB C 43.5344 0.2150 .
78 99 8 CYS HA H 3.5201 0.0150 .
79 99 8 CYS HB2 H 2.4546 0.0220 .
80 99 8 CYS HB3 H 1.9975 0.0200 .
81 99 8 CYS H H 8.2652 0.0280 .
82 99 8 CYS N N 125.1209 0.1690 .
83 100 9 SER CA C 59.1474 0.3540 .
84 100 9 SER CB C 64.4361 0.1960 .
85 100 9 SER HA H 4.3682 0.0280 .
86 100 9 SER HB2 H 4.0184 0.0100 .
87 100 9 SER HB3 H 4.0184 0.0100 .
88 100 9 SER H H 8.3483 0.0090 .
89 100 9 SER N N 115.0221 0.0650 .
90 101 10 LYS CA C 58.2225 0.2330 .
91 101 10 LYS CB C 31.6957 0.0950 .
92 101 10 LYS CD C 29.3433 0.1480 .
93 101 10 LYS CE C 42.3220 0.0000 .
94 101 10 LYS CG C 25.7737 0.1090 .
95 101 10 LYS HA H 4.2701 0.0280 .
96 101 10 LYS HB2 H 2.1015 0.0230 .
97 101 10 LYS HB3 H 1.9763 0.0320 .
98 101 10 LYS HD2 H 1.7662 0.0090 .
99 101 10 LYS HD3 H 1.6796 0.0080 .
100 101 10 LYS HE2 H 3.0345 0.0260 .
101 101 10 LYS HE3 H 3.0345 0.0260 .
102 101 10 LYS HG2 H 1.6645 0.0180 .
103 101 10 LYS HG3 H 1.5683 0.0280 .
104 101 10 LYS H H 9.0418 0.0280 .
105 101 10 LYS N N 127.1644 0.1460 .
106 102 11 SER CA C 60.9109 0.3520 .
107 102 11 SER CB C 63.0489 0.3870 .
108 102 11 SER HA H 4.2905 0.0150 .
109 102 11 SER HB2 H 4.0510 0.0170 .
110 102 11 SER HB3 H 4.0510 0.0170 .
111 102 11 SER H H 8.7520 0.0000 .
112 102 11 SER N N 118.9700 0.0000 .
113 103 12 TYR CA C 60.4139 0.1860 .
114 103 12 TYR CB C 38.5154 0.2130 .
115 103 12 TYR CD1 C 131.1851 0.0010 .
116 103 12 TYR CD2 C 131.1851 0.0010 .
117 103 12 TYR CE1 C 117.6835 0.0530 .
118 103 12 TYR CE2 C 117.6835 0.0530 .
119 103 12 TYR HA H 3.9714 0.0160 .
120 103 12 TYR HB2 H 2.4381 0.0170 .
121 103 12 TYR HB3 H 2.2226 0.0160 .
122 103 12 TYR HD1 H 6.4546 0.0140 .
123 103 12 TYR HD2 H 6.4546 0.0140 .
124 103 12 TYR HE1 H 6.7267 0.0180 .
125 103 12 TYR HE2 H 6.7267 0.0180 .
126 103 12 TYR H H 7.1408 0.0190 .
127 103 12 TYR N N 123.0764 0.0850 .
128 104 13 LEU CA C 55.4090 0.1910 .
129 104 13 LEU CB C 40.6619 0.1420 .
130 104 13 LEU CD1 C 25.2824 0.0540 .
131 104 13 LEU CD2 C 23.4442 0.1040 .
132 104 13 LEU CG C 28.5516 0.2410 .
133 104 13 LEU HA H 4.1790 0.0130 .
134 104 13 LEU HB2 H 1.8640 0.0470 .
135 104 13 LEU HB3 H 1.8393 0.0360 .
136 104 13 LEU HD1 H 1.0413 0.0260 .
137 104 13 LEU HD2 H 0.8525 0.0160 .
138 104 13 LEU HG H 1.7233 0.0110 .
139 104 13 LEU H H 7.3389 0.0140 .
140 104 13 LEU N N 112.1435 0.0600 .
141 105 14 THR CA C 60.5975 0.1770 .
142 105 14 THR CB C 71.5055 0.1570 .
143 105 14 THR CG2 C 21.3024 0.1870 .
144 105 14 THR HA H 4.2434 0.0140 .
145 105 14 THR HB H 3.9305 0.0140 .
146 105 14 THR HG2 H 1.0842 0.0140 .
147 105 14 THR H H 7.2910 0.0160 .
148 105 14 THR N N 111.6303 0.0330 .
149 106 15 LEU CA C 53.1970 0.0000 .
150 106 15 LEU CB C 45.6120 0.0000 .
151 106 15 LEU CD1 C 27.3573 0.1090 .
152 106 15 LEU CD2 C 24.0467 0.0740 .
153 106 15 LEU CG C 26.5282 0.1670 .
154 106 15 LEU HA H 4.3891 0.0350 .
155 106 15 LEU HB2 H 1.3431 0.0210 .
156 106 15 LEU HB3 H 0.9456 0.0280 .
157 106 15 LEU HD1 H 0.6404 0.0320 .
158 106 15 LEU HD2 H 0.4778 0.0210 .
159 106 15 LEU HG H 1.0923 0.0180 .
160 106 15 LEU H H 8.4708 0.0040 .
161 106 15 LEU N N 125.3040 0.0000 .
162 107 16 GLU CA C 58.0434 0.1510 .
163 107 16 GLU CB C 28.9429 0.1770 .
164 107 16 GLU CG C 35.8507 0.1210 .
165 107 16 GLU HA H 3.8954 0.0160 .
166 107 16 GLU HB2 H 1.8358 0.0370 .
167 107 16 GLU HB3 H 1.7888 0.0520 .
168 107 16 GLU HG2 H 2.2140 0.0270 .
169 107 16 GLU HG3 H 2.2140 0.0270 .
170 107 16 GLU H H 8.7011 0.0300 .
171 107 16 GLU N N 130.1500 0.0740 .
172 108 17 ASN CA C 55.6494 0.1110 .
173 108 17 ASN CB C 36.2597 0.1660 .
174 108 17 ASN HA H 3.7637 0.0160 .
175 108 17 ASN HB2 H 1.9793 0.0160 .
176 108 17 ASN HB3 H 1.0835 0.0220 .
177 108 17 ASN HD21 H 7.4547 0.0300 .
178 108 17 ASN HD22 H 6.8153 0.0210 .
179 108 17 ASN H H 8.9479 0.0240 .
180 108 17 ASN N N 118.1581 0.0570 .
181 108 17 ASN ND2 N 116.4826 0.0040 .
182 109 18 GLY CA C 46.4138 0.1330 .
183 109 18 GLY HA2 H 4.3443 0.0170 .
184 109 18 GLY HA3 H 3.8748 0.0110 .
185 109 18 GLY H H 7.5654 0.0270 .
186 109 18 GLY N N 103.2916 0.0590 .
187 110 19 LYS CA C 54.7577 0.0790 .
188 110 19 LYS CB C 37.6253 0.0990 .
189 110 19 LYS CD C 29.1240 0.0000 .
190 110 19 LYS CE C 42.3860 0.0000 .
191 110 19 LYS CG C 24.9480 0.0000 .
192 110 19 LYS HA H 4.5973 0.0060 .
193 110 19 LYS HB2 H 1.5112 0.0110 .
194 110 19 LYS HB3 H 1.5112 0.0110 .
195 110 19 LYS HD2 H 1.6910 0.0430 .
196 110 19 LYS HD3 H 1.6112 0.0200 .
197 110 19 LYS HE2 H 2.9480 0.0000 .
198 110 19 LYS HE3 H 2.9480 0.0000 .
199 110 19 LYS HG2 H 1.3184 0.0230 .
200 110 19 LYS HG3 H 1.2352 0.0250 .
201 110 19 LYS H H 9.0093 0.0160 .
202 110 19 LYS N N 121.0380 0.0830 .
203 111 20 VAL CA C 60.9277 0.1830 .
204 111 20 VAL CB C 34.4168 0.0520 .
205 111 20 VAL CG1 C 21.5840 0.0000 .
206 111 20 VAL CG2 C 21.4835 0.2010 .
207 111 20 VAL HA H 4.5672 0.0350 .
208 111 20 VAL HB H 1.6103 0.0110 .
209 111 20 VAL HG1 H 0.7405 0.0050 .
210 111 20 VAL HG2 H 0.6101 0.0020 .
211 111 20 VAL H H 7.7982 0.0120 .
212 111 20 VAL N N 119.4568 0.1050 .
213 112 21 PHE CA C 56.4637 0.2280 .
214 112 21 PHE CB C 40.2804 0.2130 .
215 112 21 PHE CD1 C 131.9280 0.0000 .
216 112 21 PHE CD2 C 131.9280 0.0000 .
217 112 21 PHE CE1 C 131.0295 0.1380 .
218 112 21 PHE CE2 C 131.0295 0.1380 .
219 112 21 PHE CZ C 129.3957 0.0520 .
220 112 21 PHE HA H 4.7570 0.0190 .
221 112 21 PHE HB2 H 3.0364 0.0100 .
222 112 21 PHE HB3 H 2.8838 0.0180 .
223 112 21 PHE HD1 H 7.1470 0.0060 .
224 112 21 PHE HD2 H 7.1470 0.0060 .
225 112 21 PHE HE1 H 7.1697 0.0240 .
226 112 21 PHE HE2 H 7.1697 0.0240 .
227 112 21 PHE H H 8.8854 0.0120 .
228 112 21 PHE HZ H 7.1963 0.0050 .
229 112 21 PHE N N 127.4597 0.0800 .
230 113 22 LEU CA C 54.6267 0.1620 .
231 113 22 LEU CB C 44.9344 0.2300 .
232 113 22 LEU CD1 C 26.1770 0.0810 .
233 113 22 LEU CD2 C 24.9159 0.0750 .
234 113 22 LEU CG C 27.6830 0.1080 .
235 113 22 LEU HA H 5.1314 0.0160 .
236 113 22 LEU HB2 H 1.8395 0.0220 .
237 113 22 LEU HB3 H 1.3048 0.0270 .
238 113 22 LEU HD1 H 0.8937 0.0260 .
239 113 22 LEU HD2 H 0.8913 0.0310 .
240 113 22 LEU HG H 1.4803 0.0180 .
241 113 22 LEU H H 8.6901 0.0160 .
242 113 22 LEU N N 130.1214 0.0490 .
243 114 23 THR CA C 61.3393 0.1300 .
244 114 23 THR CB C 71.4679 0.2240 .
245 114 23 THR CG2 C 21.6241 0.0130 .
246 114 23 THR HA H 4.6422 0.0150 .
247 114 23 THR HB H 4.0869 0.0100 .
248 114 23 THR HG2 H 1.1891 0.0120 .
249 114 23 THR H H 9.1872 0.0140 .
250 114 23 THR N N 121.1660 0.0000 .
251 115 24 GLY CA C 45.5904 0.1320 .
252 115 24 GLY HA2 H 4.1648 0.0110 .
253 115 24 GLY HA3 H 3.8905 0.0240 .
254 115 24 GLY H H 8.4267 0.0140 .
255 115 24 GLY N N 111.3420 0.0000 .
256 116 25 GLY CA C 45.0202 0.1380 .
257 116 25 GLY HA2 H 3.8298 0.0460 .
258 116 25 GLY HA3 H 3.8078 0.0420 .
259 116 25 GLY H H 7.9255 0.0450 .
260 116 25 GLY N N 106.0702 0.0110 .
261 117 26 ASP CA C 52.6876 0.1230 .
262 117 26 ASP CB C 41.3096 0.2270 .
263 117 26 ASP HA H 4.9199 0.0180 .
264 117 26 ASP HB2 H 2.7581 0.0370 .
265 117 26 ASP HB3 H 2.5362 0.0330 .
266 117 26 ASP H H 8.1883 0.0310 .
267 117 26 ASP N N 120.6820 0.0000 .
268 118 27 LEU CA C 54.3464 0.1560 .
269 118 27 LEU CB C 40.9343 0.1260 .
270 118 27 LEU CD1 C 25.5144 0.1130 .
271 118 27 LEU CD2 C 23.0584 0.0730 .
272 118 27 LEU CG C 24.7550 0.0000 .
273 118 27 LEU HA H 4.1905 0.0090 .
274 118 27 LEU HB2 H 1.6581 0.0240 .
275 118 27 LEU HB3 H 1.4021 0.0260 .
276 118 27 LEU HD1 H 0.9267 0.0100 .
277 118 27 LEU HD2 H 0.8463 0.0130 .
278 118 27 LEU HG H 1.3858 0.0210 .
279 118 27 LEU H H 8.1410 0.0500 .
280 118 27 LEU N N 122.1190 0.0000 .
281 119 28 PRO CA C 63.7205 0.3050 .
282 119 28 PRO CB C 34.9594 0.2040 .
283 119 28 PRO CD C 50.4970 0.2040 .
284 119 28 PRO CG C 24.5542 0.1490 .
285 119 28 PRO HA H 4.3467 0.0170 .
286 119 28 PRO HB2 H 2.3556 0.0270 .
287 119 28 PRO HB3 H 2.1616 0.0120 .
288 119 28 PRO HD2 H 3.6506 0.0170 .
289 119 28 PRO HD3 H 3.4798 0.0160 .
290 119 28 PRO HG2 H 1.9677 0.0270 .
291 119 28 PRO HG3 H 1.7876 0.0180 .
292 120 29 ALA CA C 54.0132 0.2260 .
293 120 29 ALA CB C 19.3305 0.1740 .
294 120 29 ALA HA H 4.2978 0.0310 .
295 120 29 ALA HB H 1.4751 0.0100 .
296 120 29 ALA H H 8.3140 0.0260 .
297 120 29 ALA N N 126.9810 0.0000 .
298 121 30 LEU CA C 55.1782 0.2580 .
299 121 30 LEU CB C 41.9319 0.2480 .
300 121 30 LEU CD1 C 26.2142 0.0290 .
301 121 30 LEU CD2 C 23.7212 0.0930 .
302 121 30 LEU CG C 27.0736 0.1930 .
303 121 30 LEU HA H 3.9626 0.0350 .
304 121 30 LEU HB2 H 1.8319 0.0280 .
305 121 30 LEU HB3 H 1.4842 0.0390 .
306 121 30 LEU HD1 H 0.9063 0.0210 .
307 121 30 LEU HD2 H 0.7635 0.0170 .
308 121 30 LEU HG H 1.5520 0.0250 .
309 121 30 LEU H H 8.2003 0.0240 .
310 121 30 LEU N N 115.8300 0.0000 .
311 122 31 ASP CA C 57.2661 0.1700 .
312 122 31 ASP CB C 41.1992 0.1600 .
313 122 31 ASP HA H 4.0725 0.0260 .
314 122 31 ASP HB2 H 2.5477 0.0140 .
315 122 31 ASP HB3 H 2.5477 0.0140 .
316 122 31 ASP H H 7.5178 0.0190 .
317 122 31 ASP N N 119.1230 0.0000 .
318 123 32 GLY CA C 45.5483 0.1070 .
319 123 32 GLY HA2 H 4.2155 0.0280 .
320 123 32 GLY HA3 H 3.7045 0.0120 .
321 123 32 GLY H H 8.4137 0.0220 .
322 123 32 GLY N N 115.5700 0.0000 .
323 124 33 ALA CA C 52.6104 0.1740 .
324 124 33 ALA CB C 20.7534 0.2310 .
325 124 33 ALA HA H 4.3664 0.0250 .
326 124 33 ALA HB H 1.3415 0.0140 .
327 124 33 ALA H H 8.2621 0.0290 .
328 124 33 ALA N N 123.5540 0.0000 .
329 125 34 ARG CA C 54.7019 0.1490 .
330 125 34 ARG CB C 33.3823 0.2030 .
331 125 34 ARG CD C 43.9890 0.0160 .
332 125 34 ARG CG C 27.8620 0.1070 .
333 125 34 ARG HA H 5.4249 0.0210 .
334 125 34 ARG HB2 H 1.8953 0.0250 .
335 125 34 ARG HB3 H 1.7686 0.0300 .
336 125 34 ARG HD2 H 3.1725 0.0110 .
337 125 34 ARG HD3 H 3.1725 0.0110 .
338 125 34 ARG HE H 7.1875 0.0030 .
339 125 34 ARG HG2 H 1.7275 0.0280 .
340 125 34 ARG HG3 H 1.6346 0.0440 .
341 125 34 ARG H H 8.7098 0.0220 .
342 125 34 ARG N N 118.8200 0.0000 .
343 125 34 ARG NE N 105.5510 0.0000 .
344 126 35 VAL CA C 58.3571 0.1690 .
345 126 35 VAL CB C 34.9691 0.1800 .
346 126 35 VAL CG1 C 23.4663 0.1240 .
347 126 35 VAL CG2 C 21.3956 0.0940 .
348 126 35 VAL HA H 5.2993 0.0150 .
349 126 35 VAL HB H 1.2691 0.0270 .
350 126 35 VAL HG1 H 0.5078 0.0220 .
351 126 35 VAL HG2 H 0.3516 0.0200 .
352 126 35 VAL H H 8.8989 0.0220 .
353 126 35 VAL N N 116.7210 0.0000 .
354 127 36 GLU CA C 53.9356 0.1050 .
355 127 36 GLU CB C 32.9774 0.1180 .
356 127 36 GLU CG C 36.3303 0.0170 .
357 127 36 GLU HA H 5.1211 0.0160 .
358 127 36 GLU HB2 H 2.0623 0.0190 .
359 127 36 GLU HB3 H 1.8883 0.0200 .
360 127 36 GLU HG2 H 2.3490 0.0210 .
361 127 36 GLU HG3 H 2.1310 0.0060 .
362 127 36 GLU H H 8.2650 0.0140 .
363 127 36 GLU N N 122.8844 0.0040 .
364 128 37 PHE CA C 57.0546 0.1530 .
365 128 37 PHE CB C 42.6564 0.2070 .
366 128 37 PHE CD1 C 132.5643 0.0330 .
367 128 37 PHE CD2 C 132.5643 0.0330 .
368 128 37 PHE CE1 C 131.1802 0.0020 .
369 128 37 PHE CE2 C 131.1802 0.0020 .
370 128 37 PHE CZ C 130.0573 0.0020 .
371 128 37 PHE HA H 5.0123 0.0400 .
372 128 37 PHE HB2 H 2.7417 0.0130 .
373 128 37 PHE HB3 H 2.5952 0.0200 .
374 128 37 PHE HD1 H 6.9710 0.0140 .
375 128 37 PHE HD2 H 6.9710 0.0140 .
376 128 37 PHE HE1 H 7.0943 0.0180 .
377 128 37 PHE HE2 H 7.0943 0.0180 .
378 128 37 PHE H H 8.7792 0.0140 .
379 128 37 PHE HZ H 6.8430 0.0060 .
380 128 37 PHE N N 124.1444 0.0040 .
381 129 38 ARG CA C 54.7690 0.0000 .
382 129 38 ARG CB C 34.4200 0.0000 .
383 129 38 ARG CD C 43.6773 0.1150 .
384 129 38 ARG CG C 27.1067 0.3770 .
385 129 38 ARG HA H 4.6745 0.0010 .
386 129 38 ARG HB2 H 1.8850 0.0140 .
387 129 38 ARG HB3 H 1.7365 0.0070 .
388 129 38 ARG HD2 H 3.2785 0.0100 .
389 129 38 ARG HD3 H 3.1245 0.0230 .
390 129 38 ARG HE H 7.1020 0.0120 .
391 129 38 ARG HG2 H 1.7206 0.0100 .
392 129 38 ARG HG3 H 1.6133 0.0220 .
393 129 38 ARG H H 8.6153 0.0060 .
394 129 38 ARG N N 120.4431 0.0710 .
395 129 38 ARG NE N 105.4290 0.0000 .
396 130 39 CYS CA C 55.2187 0.1650 .
397 130 39 CYS CB C 41.5234 0.1270 .
398 130 39 CYS HA H 5.0378 0.0130 .
399 130 39 CYS HB2 H 3.0591 0.0190 .
400 130 39 CYS HB3 H 2.5651 0.0150 .
401 130 39 CYS H H 8.9909 0.0250 .
402 130 39 CYS N N 121.4126 0.1440 .
403 131 40 ASP CA C 54.0198 0.1860 .
404 131 40 ASP CB C 37.9674 0.1780 .
405 131 40 ASP HA H 4.6980 0.0210 .
406 131 40 ASP HB2 H 2.9045 0.0170 .
407 131 40 ASP HB3 H 2.4006 0.0190 .
408 131 40 ASP H H 8.9865 0.0240 .
409 131 40 ASP N N 125.4910 0.0000 .
410 132 41 PRO CA C 65.2693 0.2580 .
411 132 41 PRO CB C 32.0156 0.1260 .
412 132 41 PRO CD C 50.4523 0.1960 .
413 132 41 PRO CG C 28.0162 0.2500 .
414 132 41 PRO HA H 4.4409 0.0230 .
415 132 41 PRO HB2 H 2.4030 0.0180 .
416 132 41 PRO HB3 H 1.8909 0.0170 .
417 132 41 PRO HD2 H 3.8416 0.0120 .
418 132 41 PRO HD3 H 3.6526 0.0190 .
419 132 41 PRO HG2 H 2.1590 0.0220 .
420 132 41 PRO HG3 H 2.0654 0.0240 .
421 133 42 ASP CA C 55.9737 0.2990 .
422 133 42 ASP CB C 38.6697 0.2140 .
423 133 42 ASP HA H 4.4132 0.0170 .
424 133 42 ASP HB2 H 2.8957 0.0300 .
425 133 42 ASP HB3 H 2.8119 0.0210 .
426 133 42 ASP H H 8.5700 0.0390 .
427 133 42 ASP N N 114.8790 0.0000 .
428 134 43 PHE CA C 56.7948 0.2040 .
429 134 43 PHE CB C 43.4266 0.1260 .
430 134 43 PHE CD1 C 131.5024 0.0530 .
431 134 43 PHE CD2 C 131.5024 0.0530 .
432 134 43 PHE CE1 C 131.5731 0.0330 .
433 134 43 PHE CE2 C 131.5731 0.0330 .
434 134 43 PHE CZ C 129.8920 0.0000 .
435 134 43 PHE HA H 4.9351 0.0150 .
436 134 43 PHE HB2 H 3.2336 0.0180 .
437 134 43 PHE HB3 H 2.5243 0.0130 .
438 134 43 PHE HD1 H 6.8043 0.0240 .
439 134 43 PHE HD2 H 6.8043 0.0240 .
440 134 43 PHE HE1 H 7.2735 0.0130 .
441 134 43 PHE HE2 H 7.2735 0.0130 .
442 134 43 PHE H H 8.3260 0.0150 .
443 134 43 PHE HZ H 7.2920 0.0000 .
444 134 43 PHE N N 117.7730 0.0000 .
445 135 44 HIS CA C 53.9206 0.1580 .
446 135 44 HIS CB C 30.8693 0.2790 .
447 135 44 HIS CD2 C 120.2300 0.0030 .
448 135 44 HIS CE1 C 135.9967 0.0610 .
449 135 44 HIS HA H 5.1224 0.0130 .
450 135 44 HIS HB2 H 3.2817 0.0450 .
451 135 44 HIS HB3 H 3.2735 0.0240 .
452 135 44 HIS HD2 H 7.0026 0.0150 .
453 135 44 HIS HE1 H 8.5470 0.0020 .
454 135 44 HIS H H 9.1797 0.0130 .
455 135 44 HIS N N 113.9443 0.0250 .
456 136 45 LEU CA C 56.5080 0.1790 .
457 136 45 LEU CB C 43.2440 0.0870 .
458 136 45 LEU CD1 C 26.3977 0.1470 .
459 136 45 LEU CD2 C 25.4676 0.0330 .
460 136 45 LEU CG C 27.4251 0.0470 .
461 136 45 LEU HA H 4.2644 0.0230 .
462 136 45 LEU HB2 H 1.7358 0.0180 .
463 136 45 LEU HB3 H 1.4556 0.0240 .
464 136 45 LEU HD1 H 0.6267 0.0270 .
465 136 45 LEU HD2 H 0.5427 0.0330 .
466 136 45 LEU HG H 1.1472 0.0120 .
467 136 45 LEU H H 8.7275 0.0260 .
468 136 45 LEU N N 126.1880 0.0930 .
469 137 46 VAL CA C 62.6021 0.2110 .
470 137 46 VAL CB C 32.2604 0.2400 .
471 137 46 VAL CG1 C 20.9243 0.2440 .
472 137 46 VAL CG2 C 20.9243 0.2440 .
473 137 46 VAL HA H 4.1298 0.0110 .
474 137 46 VAL HB H 1.1758 0.0320 .
475 137 46 VAL HG1 H 0.8624 0.0340 .
476 137 46 VAL HG2 H 0.8026 0.0580 .
477 137 46 VAL H H 8.9238 0.0160 .
478 137 46 VAL N N 130.0522 0.0110 .
479 138 47 GLY CA C 42.9207 0.1550 .
480 138 47 GLY HA2 H 4.5518 0.0180 .
481 138 47 GLY HA3 H 3.5970 0.0120 .
482 138 47 GLY H H 8.3906 0.0540 .
483 138 47 GLY N N 115.6705 0.0190 .
484 139 48 SER CA C 58.6858 0.1910 .
485 139 48 SER CB C 64.1823 0.1400 .
486 139 48 SER HA H 4.4811 0.0160 .
487 139 48 SER HB2 H 4.0792 0.0100 .
488 139 48 SER HB3 H 3.9085 0.0150 .
489 139 48 SER H H 8.6303 0.0190 .
490 139 48 SER N N 115.8190 0.0000 .
491 140 49 SER CA C 60.0863 0.2580 .
492 140 49 SER CB C 64.5385 0.1830 .
493 140 49 SER HA H 4.4290 0.0000 .
494 140 49 SER HB2 H 4.3784 0.0450 .
495 140 49 SER HB3 H 3.9577 0.0260 .
496 140 49 SER H H 8.5049 0.0290 .
497 140 49 SER N N 117.4126 0.0080 .
498 141 50 ARG CA C 54.8330 0.0820 .
499 141 50 ARG CB C 34.5761 0.1190 .
500 141 50 ARG CD C 43.7678 0.0680 .
501 141 50 ARG CG C 27.3651 0.3710 .
502 141 50 ARG HA H 5.6031 0.0070 .
503 141 50 ARG HB2 H 1.8965 0.0230 .
504 141 50 ARG HB3 H 1.7706 0.0240 .
505 141 50 ARG HD2 H 3.1634 0.0140 .
506 141 50 ARG HD3 H 3.1634 0.0140 .
507 141 50 ARG HE H 7.3460 0.0140 .
508 141 50 ARG HG2 H 1.6869 0.0260 .
509 141 50 ARG HG3 H 1.6128 0.0270 .
510 141 50 ARG H H 7.6680 0.0000 .
511 141 50 ARG N N 119.2840 0.0000 .
512 141 50 ARG NE N 105.8780 0.0000 .
513 142 51 SER CA C 59.0330 0.1130 .
514 142 51 SER CB C 67.0077 0.1550 .
515 142 51 SER HA H 4.7248 0.0030 .
516 142 51 SER HB2 H 3.8210 0.0070 .
517 142 51 SER HB3 H 3.8210 0.0070 .
518 142 51 SER H H 8.5800 0.0000 .
519 142 51 SER N N 117.2740 0.0000 .
520 143 52 VAL CA C 60.7597 0.1400 .
521 143 52 VAL CB C 35.8473 0.0780 .
522 143 52 VAL CG1 C 21.3957 0.0950 .
523 143 52 VAL CG2 C 20.5970 0.1600 .
524 143 52 VAL HA H 5.3731 0.0200 .
525 143 52 VAL HB H 2.0404 0.0250 .
526 143 52 VAL HG1 H 0.9697 0.0270 .
527 143 52 VAL HG2 H 0.9097 0.0230 .
528 143 52 VAL H H 8.9060 0.0080 .
529 143 52 VAL N N 123.8270 0.0000 .
530 144 53 CYS CA C 54.8605 0.1080 .
531 144 53 CYS CB C 39.4383 0.1650 .
532 144 53 CYS HA H 4.2729 0.0120 .
533 144 53 CYS HB2 H 2.5393 0.0240 .
534 144 53 CYS HB3 H 0.6281 0.0220 .
535 144 53 CYS H H 8.7979 0.0190 .
536 144 53 CYS N N 129.8579 0.2990 .
537 145 54 SER CA C 56.9220 0.3180 .
538 145 54 SER CB C 64.3930 0.1370 .
539 145 54 SER HA H 4.7234 0.0380 .
540 145 54 SER HB2 H 3.7238 0.0350 .
541 145 54 SER HB3 H 3.6288 0.0220 .
542 145 54 SER H H 8.4157 0.0210 .
543 145 54 SER N N 124.6250 0.0480 .
544 146 55 GLN CA C 56.6712 0.2240 .
545 146 55 GLN CB C 26.8330 0.1710 .
546 146 55 GLN CG C 34.2380 0.0000 .
547 146 55 GLN HA H 3.7718 0.0180 .
548 146 55 GLN HB2 H 2.1716 0.0220 .
549 146 55 GLN HB3 H 2.0388 0.0290 .
550 146 55 GLN HE21 H 7.4220 0.0000 .
551 146 55 GLN HE22 H 6.7270 0.0000 .
552 146 55 GLN HG2 H 2.3405 0.0410 .
553 146 55 GLN HG3 H 2.3105 0.0190 .
554 146 55 GLN H H 9.4121 0.0220 .
555 146 55 GLN N N 126.0273 0.1920 .
556 146 55 GLN NE2 N 112.4605 0.0050 .
557 147 56 GLY CA C 46.2030 0.1880 .
558 147 56 GLY HA2 H 3.7644 0.0260 .
559 147 56 GLY HA3 H 3.2047 0.0200 .
560 147 56 GLY H H 8.3172 0.0140 .
561 147 56 GLY N N 104.5083 0.0400 .
562 148 57 GLN CA C 53.6770 0.0930 .
563 148 57 GLN CB C 32.5973 0.2300 .
564 148 57 GLN CG C 33.6480 0.0000 .
565 148 57 GLN HA H 4.4890 0.0180 .
566 148 57 GLN HB2 H 2.0093 0.0110 .
567 148 57 GLN HB3 H 1.8458 0.0250 .
568 148 57 GLN HE21 H 7.5275 0.0010 .
569 148 57 GLN HE22 H 6.7935 0.0010 .
570 148 57 GLN HG2 H 2.2530 0.0140 .
571 148 57 GLN HG3 H 2.2530 0.0140 .
572 148 57 GLN H H 7.5001 0.0140 .
573 148 57 GLN N N 118.1820 0.0000 .
574 148 57 GLN NE2 N 112.4725 0.0290 .
575 149 58 TRP CA C 56.8755 0.1610 .
576 149 58 TRP CB C 30.8810 0.0630 .
577 149 58 TRP CD1 C 127.2350 0.0280 .
578 149 58 TRP CE3 C 120.7572 0.0190 .
579 149 58 TRP CH2 C 122.8910 0.0110 .
580 149 58 TRP CZ2 C 113.2713 0.0280 .
581 149 58 TRP CZ3 C 122.8399 0.0780 .
582 149 58 TRP HA H 5.1327 0.0110 .
583 149 58 TRP HB2 H 3.4032 0.0210 .
584 149 58 TRP HB3 H 2.6180 0.0120 .
585 149 58 TRP HD1 H 6.4321 0.0090 .
586 149 58 TRP HE1 H 10.0914 0.0040 .
587 149 58 TRP HE3 H 7.2705 0.0090 .
588 149 58 TRP HH2 H 6.6315 0.0050 .
589 149 58 TRP H H 8.3674 0.0160 .
590 149 58 TRP HZ2 H 6.9696 0.0050 .
591 149 58 TRP HZ3 H 6.8225 0.0030 .
592 149 58 TRP N N 126.6560 0.0000 .
593 149 58 TRP NE1 N 129.9387 0.0020 .
594 150 59 SER CA C 60.8687 0.3270 .
595 150 59 SER CB C 63.5937 0.2070 .
596 150 59 SER HA H 4.2909 0.0230 .
597 150 59 SER HB2 H 4.2830 0.0000 .
598 150 59 SER HB3 H 4.2830 0.0000 .
599 150 59 SER H H 9.2340 0.0000 .
600 150 59 SER N N 117.8386 0.1090 .
601 151 60 THR CA C 58.8667 0.1460 .
602 151 60 THR CB C 70.7630 0.2920 .
603 151 60 THR CG2 C 22.2656 0.1350 .
604 151 60 THR HA H 5.1902 0.0100 .
605 151 60 THR HB H 4.5288 0.0320 .
606 151 60 THR HG2 H 1.4930 0.0150 .
607 151 60 THR H H 7.6228 0.0120 .
608 151 60 THR N N 111.8850 0.0000 .
609 152 61 PRO CA C 62.2770 0.1970 .
610 152 61 PRO CB C 32.3190 0.2010 .
611 152 61 PRO CD C 51.4560 0.0000 .
612 152 61 PRO CG C 27.6130 0.0000 .
613 152 61 PRO HA H 4.6847 0.0010 .
614 152 61 PRO HB2 H 2.4483 0.0030 .
615 152 61 PRO HB3 H 1.7723 0.0010 .
616 152 61 PRO HD2 H 3.9810 0.0000 .
617 152 61 PRO HD3 H 3.7230 0.0000 .
618 152 61 PRO HG2 H 2.0991 0.0120 .
619 152 61 PRO HG3 H 2.0370 0.0200 .
620 153 62 LYS CA C 54.6320 0.0000 .
621 153 62 LYS CB C 33.0720 0.0000 .
622 153 62 LYS CD C 30.0793 0.0790 .
623 153 62 LYS CE C 42.7942 0.1340 .
624 153 62 LYS CG C 24.2760 0.1600 .
625 153 62 LYS HA H 3.4210 0.0000 .
626 153 62 LYS HB2 H 1.2000 0.0000 .
627 153 62 LYS HB3 H 0.5320 0.0080 .
628 153 62 LYS HD2 H 1.2005 0.0150 .
629 153 62 LYS HD3 H 0.9896 0.0180 .
630 153 62 LYS HE2 H 2.8595 0.0190 .
631 153 62 LYS HE3 H 2.7508 0.0130 .
632 153 62 LYS HG2 H 1.1143 0.0190 .
633 153 62 LYS HG3 H 0.3569 0.0280 .
634 153 62 LYS H H 8.3483 0.0050 .
635 153 62 LYS N N 129.5444 0.1610 .
636 154 63 PRO CA C 63.0933 0.2850 .
637 154 63 PRO CB C 33.4549 0.2800 .
638 154 63 PRO CD C 49.7083 0.0910 .
639 154 63 PRO CG C 26.5870 0.1810 .
640 154 63 PRO HA H 4.7221 0.0120 .
641 154 63 PRO HB2 H 1.8767 0.0150 .
642 154 63 PRO HB3 H 1.4156 0.0150 .
643 154 63 PRO HD2 H 2.8947 0.0290 .
644 154 63 PRO HD3 H 1.8075 0.0240 .
645 154 63 PRO HG2 H 1.4901 0.0100 .
646 154 63 PRO HG3 H 0.3828 0.0320 .
647 155 64 HIS CA C 54.4486 0.1590 .
648 155 64 HIS CB C 31.7892 0.2690 .
649 155 64 HIS CD2 C 120.0939 0.0980 .
650 155 64 HIS CE1 C 136.6497 0.0070 .
651 155 64 HIS HA H 4.7129 0.0200 .
652 155 64 HIS HB2 H 3.0504 0.0360 .
653 155 64 HIS HB3 H 3.0482 0.0270 .
654 155 64 HIS HD2 H 7.0556 0.0150 .
655 155 64 HIS HE1 H 8.5855 0.0050 .
656 155 64 HIS H H 7.8996 0.0210 .
657 155 64 HIS N N 109.2260 0.0000 .
658 156 65 CYS CA C 54.5862 0.1220 .
659 156 65 CYS CB C 40.8628 0.1040 .
660 156 65 CYS HA H 5.0615 0.0070 .
661 156 65 CYS HB2 H 2.6660 0.0000 .
662 156 65 CYS HB3 H 2.5370 0.0040 .
663 156 65 CYS H H 9.3146 0.0250 .
664 156 65 CYS N N 121.3607 0.0470 .
665 157 66 GLN CA C 53.6908 0.1820 .
666 157 66 GLN CB C 32.3424 0.0820 .
667 157 66 GLN CG C 33.3208 0.0070 .
668 157 66 GLN HA H 4.8430 0.0000 .
669 157 66 GLN HB2 H 1.6800 0.0000 .
670 157 66 GLN HB3 H 1.3180 0.0000 .
671 157 66 GLN HE21 H 7.7250 0.0020 .
672 157 66 GLN HE22 H 6.9242 0.0120 .
673 157 66 GLN HG2 H 2.4510 0.0170 .
674 157 66 GLN HG3 H 2.4510 0.0170 .
675 157 66 GLN H H 9.0566 0.0090 .
676 157 66 GLN N N 127.1540 0.0000 .
677 157 66 GLN NE2 N 113.2677 0.0050 .
678 158 67 VAL CA C 63.2152 0.2620 .
679 158 67 VAL CB C 32.2973 0.2340 .
680 158 67 VAL CG1 C 20.4082 0.1130 .
681 158 67 VAL CG2 C 21.2747 0.1150 .
682 158 67 VAL HA H 3.4564 0.0180 .
683 158 67 VAL HB H 1.8623 0.0200 .
684 158 67 VAL HG1 H 0.8449 0.0320 .
685 158 67 VAL HG2 H 0.7708 0.0520 .
686 158 67 VAL H H 8.5717 0.0200 .
687 158 67 VAL N N 127.7491 0.1760 .
688 159 68 ASN CA C 55.2017 0.1340 .
689 159 68 ASN CB C 37.9763 0.0530 .
690 159 68 ASN HA H 4.3351 0.0110 .
691 159 68 ASN HB2 H 2.7659 0.0080 .
692 159 68 ASN HB3 H 2.5959 0.0120 .
693 159 68 ASN HD21 H 7.5080 0.0070 .
694 159 68 ASN HD22 H 6.6099 0.0290 .
695 159 68 ASN H H 7.9302 0.0230 .
696 159 68 ASN N N 129.1743 0.0110 .
697 159 68 ASN ND2 N 110.3615 0.0010 .
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constants_set_1
_Saveframe_category coupling_constants
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Spectrometer_frequency_1H 800
_Mol_system_component_name 'Gamma-aminobutyric acid type B receptor'
_Text_data_format .
_Text_data .
loop_
_Coupling_constant_ID
_Coupling_constant_code
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_name
_Coupling_constant_value
_Coupling_constant_min_value
_Coupling_constant_max_value
_Coupling_constant_value_error
1 3JHNHA 9 SER H 9 SER HA 1.807 . . 1.000
2 3JHNHA 11 SER H 11 SER HA 4.339 . . 1.000
3 3JHNHA 14 THR H 14 THR HA 9.442 . . 1.000
4 3JHNHA 15 LEU H 15 LEU HA 9.662 . . 1.000
5 3JHNHA 19 LYS H 19 LYS HA 9.999 . . 1.000
6 3JHNHA 20 VAL H 20 VAL HA 10.900 . . 1.000
7 3JHNHA 21 PHE H 21 PHE HA 10.938 . . 1.000
8 3JHNHA 31 ASP H 31 ASP HA 5.315 . . 1.000
9 3JHNHA 34 ARG H 34 ARG HA 10.825 . . 1.000
10 3JHNHA 39 CYS H 39 CYS HA 9.059 . . 1.000
11 3JHNHA 40 ASP H 40 ASP HA 4.292 . . 1.000
12 3JHNHA 43 PHE H 43 PHE HA 10.793 . . 1.000
13 3JHNHA 44 HIS H 44 HIS HA 10.409 . . 1.000
14 3JHNHA 45 LEU H 45 LEU HA 5.815 . . 1.000
15 3JHNHA 46 VAL H 46 VAL HA 11.088 . . 1.000
16 3JHNHA 50 ARG H 50 ARG HA 10.126 . . 1.000
17 3JHNHA 51 SER H 51 SER HA 9.064 . . 1.000
18 3JHNHA 58 TRP H 58 TRP HA 8.432 . . 1.000
19 3JHNHA 59 SER H 59 SER HA 2.841 . . 1.000
20 3JHNHA 60 THR H 60 THR HA 9.445 . . 1.000
21 3JHNHA 64 HIS H 64 HIS HA 8.699 . . 1.000
22 3JHNHA 65 CYS H 65 CYS HA 10.068 . . 1.000
23 3JHNHA 66 GLN H 66 GLN HA 10.427 . . 1.000
stop_
save_