data_6171 #Corrected using PDB structure: 1SRZA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 2 A HA 4.28 3.18 # 4 F HA 4.62 3.80 # 8 C HA 3.47 4.54 # 31 D HA 4.02 4.86 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 42 D CB 38.05 47.38 # 53 C CB 38.66 45.97 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 -0.15 -0.62 N/A -0.96 -0.15 # #bmr6171.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6171.str file): #HA CA CB CO N HN #N/A -0.39 -0.39 N/A -0.96 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.21 +/-0.29 N/A +/-0.60 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.727 0.951 0.985 N/A 0.774 0.518 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.180 0.842 1.113 N/A 2.340 0.372 # ####################### # 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 trans conformer ; 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_ _BMRB_accession_number 6171 _BMRB_flat_file_name bmr6171.str _Entry_type new _Submission_date 2004-04-02 _Accession_date 2004-04-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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 '15N chemical shifts' 72 '13C chemical shifts' 230 'coupling constants' 20 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _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. . . 4 Uhrin D. . . 4 Smith B. O. . 5 Soares D. C. . 6 Veltel S. . . 7 McIllhinney J. R. . 8 White J. H. . 9 Barlow P. N. . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2004 loop_ _Keyword "GABA(B) receptor" "cis-trans isomerization" "CCP module" "sushi domain" "short consensus repeat" stop_ save_ ################################## # Molecular system description # ################################## save_system_Gamma-aminobutyric _Saveframe_category molecular_system _Mol_system_name "Gamma-aminobutyric acid type B receptor, subunit 1" _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-aminobutyric stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1SRZ ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_Gamma-aminobutyric _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Gamma-aminobutyric acid type B receptor, subunit 1" _Name_variant . _Abbreviation_common "Gamma-aminobutyric acid type B receptor, subunit 1" _Mol_thiol_state 'all disulfide bound' ############################## # 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 2004-09-28 _Sequence_homology_query_revised_last_date 2004-09-16 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 EMBL CAA71398.1 "GABA-BR1a receptor [Rattus norvegicus]" 7.08 960 100 100 10e-33 EMBL CAE84069.1 "gamma-aminobutyric acid (GABA) Breceptor 1 [Rattus norvegicus]" 7.08 960 100 100 10e-33 GenBank AAL26807.1 "GABA B receptor 1g [Rattus norvegicus]" 28.45 239 100 100 2e-31 GenBank AAD19656.1 "GABAb receptor subtype 1a [Rattusnorvegicus]" 7.08 960 100 100 10e-33 GenBank AAK69540.1 "GABA type B receptor 1f [Rattusnorvegicus]" 6.91 984 100 100 2e-31 GenBank AAD19658.1 "GABAb receptor subtype 1c form a [Rattusnorvegicus]" 6.86 991 100 100 10e-33 SWISS-PROT Q9Z0U4 "GBR1_RAT Gamma-aminobutyric acid type Breceptor, subunit 1 precursor (GABA-B receptor 1)(GABA-B-R1) (Gb1)" 6.86 991 100 100 10e-33 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "Gamma-aminobutyric acid type B receptor" 8 CYS SG "Gamma-aminobutyric acid type B receptor" 53 CYS SG single disulfide "Gamma-aminobutyric acid type B receptor" 39 CYS SG "Gamma-aminobutyric acid type B receptor" 65 CYS SG 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-aminobutyric "Norway 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-aminobutyric '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 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gamma-aminobutyric 1 mM "[U-15N; U-13C]" "deuterated sodium acetate buffer" 20 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Task collection stop_ save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.6 loop_ _Task processing stop_ save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task "data analysis" stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task "structure solution" "refinement" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 13C-separated NOESY 3D 15N-separated NOESY HNHA ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . n/a 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 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 H2O H 1 protons ppm 4.766 internal direct . internal . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 GLU CA C 55.36 0.1890 . 2 1 GLU CB C 29.73 0.1400 . 3 1 GLU CG C 34.99 0.2250 . 4 1 GLU HA H 4.04 0.0070 . 5 1 GLU HB2 H 2.12 0.0320 . 6 1 GLU HB3 H 2.09 0.0270 . 7 1 GLU HG2 H 2.42 0.0230 . 8 1 GLU HG3 H 2.42 0.0230 . 9 2 ALA CA C 52.24 0.1350 . 10 2 ALA CB C 18.92 0.1870 . 11 2 ALA HA H 4.31 0.0160 . 12 2 ALA HB H 1.34 0.0170 . 13 2 ALA H H 8.66 0.0060 . 14 2 ALA N N 125.24 0.0000 . 15 3 GLU CA C 56.12 0.1700 . 16 3 GLU CB C 29.70 0.2320 . 17 3 GLU CG C 34.96 0.3030 . 18 3 GLU HA H 4.23 0.0170 . 19 3 GLU HB2 H 1.91 0.0530 . 20 3 GLU HB3 H 1.88 0.0560 . 21 3 GLU HG2 H 2.24 0.0390 . 22 3 GLU HG3 H 2.21 0.0330 . 23 3 GLU H H 8.35 0.0100 . 24 3 GLU N N 119.84 0.0800 . 25 4 PHE CA C 57.02 0.1760 . 26 4 PHE CB C 39.31 0.1730 . 27 4 PHE CD1 C 131.56 0.0730 . 28 4 PHE CD2 C 131.56 0.0730 . 29 4 PHE CE1 C 131.19 0.0000 . 30 4 PHE CE2 C 131.19 0.0000 . 31 4 PHE HA H 4.65 0.0230 . 32 4 PHE HB2 H 3.10 0.0160 . 33 4 PHE HB3 H 3.01 0.0230 . 34 4 PHE HD1 H 7.22 0.0060 . 35 4 PHE HD2 H 7.22 0.0060 . 36 4 PHE HE1 H 7.33 0.0060 . 37 4 PHE HE2 H 7.33 0.0060 . 38 4 PHE H H 8.15 0.0200 . 39 4 PHE N N 120.46 0.0300 . 40 5 VAL CA C 61.84 0.1610 . 41 5 VAL CB C 32.64 0.2200 . 42 5 VAL CG1 C 20.63 0.1660 . 43 5 VAL CG2 C 20.63 0.1660 . 44 5 VAL HA H 4.01 0.0200 . 45 5 VAL HB H 1.95 0.0170 . 46 5 VAL HG1 H 0.86 0.0240 . 47 5 VAL HG2 H 0.86 0.0320 . 48 5 VAL H H 7.90 0.0240 . 49 5 VAL N N 121.72 0.1920 . 50 6 ARG CA C 55.49 0.1830 . 51 6 ARG CB C 30.50 0.2490 . 52 6 ARG CD C 43.35 0.1950 . 53 6 ARG CG C 26.96 0.2190 . 54 6 ARG HA H 4.34 0.0160 . 55 6 ARG HB2 H 1.75 0.0220 . 56 6 ARG HB3 H 1.64 0.0320 . 57 6 ARG HD2 H 3.16 0.0140 . 58 6 ARG HD3 H 3.16 0.0140 . 59 6 ARG HG2 H 1.61 0.0480 . 60 6 ARG HG3 H 1.59 0.0550 . 61 6 ARG H H 8.18 0.0230 . 62 6 ARG N N 125.24 0.1250 . 63 7 ILE CA C 59.41 0.4340 . 64 7 ILE CB C 40.80 0.1610 . 65 7 ILE CD1 C 13.36 0.1060 . 66 7 ILE CG1 C 26.69 0.2100 . 67 7 ILE CG2 C 16.76 0.0830 . 68 7 ILE HA H 4.36 0.0400 . 69 7 ILE HB H 1.67 0.0270 . 70 7 ILE HD1 H 0.84 0.0300 . 71 7 ILE HG12 H 1.38 0.0190 . 72 7 ILE HG13 H 1.03 0.0190 . 73 7 ILE HG2 H 0.85 0.0230 . 74 7 ILE H H 7.91 0.0380 . 75 7 ILE N N 120.69 0.0770 . 76 8 CYS CA C 56.32 0.1870 . 77 8 CYS CB C 43.40 0.2160 . 78 8 CYS HA H 3.50 0.0170 . 79 8 CYS HB2 H 2.44 0.0140 . 80 8 CYS HB3 H 1.80 0.0190 . 81 8 CYS H H 7.65 0.0240 . 82 8 CYS N N 123.45 0.1230 . 83 9 SER CA C 58.83 0.1650 . 84 9 SER CB C 64.08 0.1950 . 85 9 SER HA H 4.36 0.0400 . 86 9 SER HB2 H 4.02 0.0200 . 87 9 SER HB3 H 4.02 0.0200 . 88 9 SER H H 8.35 0.0240 . 89 9 SER N N 113.45 0.1180 . 90 10 LYS CA C 57.91 0.1530 . 91 10 LYS CB C 31.19 0.3400 . 92 10 LYS CD C 28.90 0.2610 . 93 10 LYS CE C 41.94 0.0380 . 94 10 LYS CG C 25.76 0.1220 . 95 10 LYS HA H 4.27 0.0120 . 96 10 LYS HB2 H 2.12 0.0210 . 97 10 LYS HB3 H 1.94 0.0250 . 98 10 LYS HD2 H 1.76 0.0110 . 99 10 LYS HD3 H 1.68 0.0080 . 100 10 LYS HE2 H 3.01 0.0170 . 101 10 LYS HE3 H 3.01 0.0170 . 102 10 LYS HG2 H 1.73 0.0170 . 103 10 LYS HG3 H 1.50 0.0190 . 104 10 LYS H H 9.08 0.0240 . 105 10 LYS N N 126.54 0.0710 . 106 11 SER CA C 60.53 0.3520 . 107 11 SER CB C 62.66 0.3870 . 108 11 SER HA H 4.29 0.0150 . 109 11 SER HB2 H 4.05 0.0170 . 110 11 SER HB3 H 4.05 0.0170 . 111 11 SER H H 8.75 0.0270 . 112 11 SER N N 118.02 0.0500 . 113 12 TYR CA C 60.03 0.1860 . 114 12 TYR CB C 38.13 0.2130 . 115 12 TYR CD1 C 130.80 0.0010 . 116 12 TYR CD2 C 130.80 0.0010 . 117 12 TYR CE1 C 117.30 0.0530 . 118 12 TYR CE2 C 117.30 0.0530 . 119 12 TYR HA H 3.97 0.0160 . 120 12 TYR HB2 H 2.44 0.0170 . 121 12 TYR HB3 H 2.22 0.0160 . 122 12 TYR HD1 H 6.45 0.0140 . 123 12 TYR HD2 H 6.45 0.0140 . 124 12 TYR HE1 H 6.73 0.0180 . 125 12 TYR HE2 H 6.73 0.0180 . 126 12 TYR H H 7.14 0.0190 . 127 12 TYR N N 122.12 0.0850 . 128 13 LEU CA C 55.02 0.1910 . 129 13 LEU CB C 40.28 0.1420 . 130 13 LEU CD1 C 24.90 0.0540 . 131 13 LEU CD2 C 23.06 0.1040 . 132 13 LEU CG C 28.17 0.2410 . 133 13 LEU HA H 4.18 0.0130 . 134 13 LEU HB2 H 1.86 0.0470 . 135 13 LEU HB3 H 1.84 0.0360 . 136 13 LEU HD1 H 1.04 0.0260 . 137 13 LEU HD2 H 0.85 0.0160 . 138 13 LEU HG H 1.72 0.0110 . 139 13 LEU H H 7.34 0.0140 . 140 13 LEU N N 111.18 0.0600 . 141 14 THR CA C 60.30 0.2250 . 142 14 THR CB C 71.14 0.4180 . 143 14 THR CG2 C 20.92 0.1870 . 144 14 THR HA H 4.24 0.0140 . 145 14 THR HB H 3.93 0.0140 . 146 14 THR HG2 H 1.08 0.0140 . 147 14 THR H H 7.29 0.0160 . 148 14 THR N N 110.67 0.0330 . 149 15 LEU CA C 52.95 0.1230 . 150 15 LEU CB C 45.27 0.1930 . 151 15 LEU CD1 C 26.97 0.1090 . 152 15 LEU CD2 C 23.66 0.0740 . 153 15 LEU CG C 26.14 0.1670 . 154 15 LEU HA H 4.39 0.0350 . 155 15 LEU HB2 H 1.34 0.0210 . 156 15 LEU HB3 H 0.95 0.0280 . 157 15 LEU HD1 H 0.64 0.0320 . 158 15 LEU HD2 H 0.48 0.0210 . 159 15 LEU HG H 1.09 0.0180 . 160 15 LEU H H 8.46 0.0150 . 161 15 LEU N N 124.18 0.1340 . 162 16 GLU CA C 57.66 0.1510 . 163 16 GLU CB C 28.56 0.1770 . 164 16 GLU CG C 35.47 0.1210 . 165 16 GLU HA H 3.90 0.0160 . 166 16 GLU HB2 H 1.84 0.0370 . 167 16 GLU HB3 H 1.79 0.0520 . 168 16 GLU HG2 H 2.21 0.0270 . 169 16 GLU HG3 H 2.21 0.0270 . 170 16 GLU H H 8.70 0.0300 . 171 16 GLU N N 129.19 0.0740 . 172 17 ASN CA C 55.26 0.1110 . 173 17 ASN CB C 35.87 0.1660 . 174 17 ASN HA H 3.76 0.0160 . 175 17 ASN HB2 H 1.98 0.0160 . 176 17 ASN HB3 H 1.08 0.0220 . 177 17 ASN HD21 H 7.45 0.0300 . 178 17 ASN HD22 H 6.82 0.0210 . 179 17 ASN H H 8.95 0.0240 . 180 17 ASN N N 117.20 0.0570 . 181 17 ASN ND2 N 116.48 0.0040 . 182 18 GLY CA C 46.03 0.1330 . 183 18 GLY HA2 H 4.34 0.0170 . 184 18 GLY HA3 H 3.87 0.0110 . 185 18 GLY H H 7.57 0.0270 . 186 18 GLY N N 102.33 0.0590 . 187 19 LYS CA C 54.41 0.3130 . 188 19 LYS CB C 37.31 0.1590 . 189 19 LYS CD C 28.78 0.0970 . 190 19 LYS CE C 42.05 0.1010 . 191 19 LYS CG C 24.55 0.1420 . 192 19 LYS HA H 4.60 0.0210 . 193 19 LYS HB2 H 1.51 0.0130 . 194 19 LYS HB3 H 1.51 0.0130 . 195 19 LYS HD2 H 1.69 0.0430 . 196 19 LYS HD3 H 1.61 0.0200 . 197 19 LYS HE2 H 2.95 0.0140 . 198 19 LYS HE3 H 2.95 0.0140 . 199 19 LYS HG2 H 1.32 0.0230 . 200 19 LYS HG3 H 1.24 0.0250 . 201 19 LYS H H 9.01 0.0160 . 202 19 LYS N N 120.08 0.0830 . 203 20 VAL CA C 60.58 0.2020 . 204 20 VAL CB C 34.04 0.1720 . 205 20 VAL CG1 C 21.29 0.1510 . 206 20 VAL CG2 C 21.00 0.2330 . 207 20 VAL HA H 4.54 0.0300 . 208 20 VAL HB H 1.62 0.0190 . 209 20 VAL HG1 H 0.74 0.0250 . 210 20 VAL HG2 H 0.61 0.0210 . 211 20 VAL H H 7.83 0.0170 . 212 20 VAL N N 118.58 0.1310 . 213 21 PHE CA C 56.13 0.1320 . 214 21 PHE CB C 39.55 0.2280 . 215 21 PHE CD1 C 131.54 0.0920 . 216 21 PHE CD2 C 131.54 0.0920 . 217 21 PHE CE1 C 130.64 0.1380 . 218 21 PHE CE2 C 130.64 0.1380 . 219 21 PHE CZ C 129.01 0.0520 . 220 21 PHE HA H 4.75 0.0220 . 221 21 PHE HB2 H 3.05 0.0100 . 222 21 PHE HB3 H 2.90 0.0120 . 223 21 PHE HD1 H 7.15 0.0080 . 224 21 PHE HD2 H 7.15 0.0080 . 225 21 PHE HE1 H 7.17 0.0240 . 226 21 PHE HE2 H 7.17 0.0240 . 227 21 PHE H H 8.97 0.0150 . 228 21 PHE HZ H 7.20 0.0050 . 229 21 PHE N N 126.82 0.0780 . 230 22 LEU CA C 54.16 0.1590 . 231 22 LEU CB C 44.58 0.0740 . 232 22 LEU CD1 C 26.32 0.0730 . 233 22 LEU CD2 C 23.69 0.1120 . 234 22 LEU CG C 27.23 0.0630 . 235 22 LEU HA H 5.05 0.0210 . 236 22 LEU HB2 H 1.89 0.0290 . 237 22 LEU HB3 H 1.29 0.0390 . 238 22 LEU HD1 H 0.93 0.0630 . 239 22 LEU HD2 H 0.89 0.0540 . 240 22 LEU HG H 1.35 0.0390 . 241 22 LEU H H 8.76 0.0210 . 242 22 LEU N N 129.64 0.0110 . 243 23 THR CA C 61.73 0.2000 . 244 23 THR CB C 70.23 0.3180 . 245 23 THR CG2 C 21.04 0.1560 . 246 23 THR HA H 4.56 0.0150 . 247 23 THR HB H 4.07 0.0130 . 248 23 THR HG2 H 1.26 0.0220 . 249 23 THR H H 9.37 0.0180 . 250 23 THR N N 123.41 0.0000 . 251 24 GLY CA C 45.56 0.1780 . 252 24 GLY HA2 H 4.15 0.0170 . 253 24 GLY HA3 H 3.89 0.0120 . 254 24 GLY H H 8.91 0.0210 . 255 24 GLY N N 112.58 0.0000 . 256 25 GLY CA C 46.30 0.1490 . 257 25 GLY HA2 H 3.77 0.0270 . 258 25 GLY HA3 H 3.77 0.0270 . 259 25 GLY H H 8.45 0.0270 . 260 25 GLY N N 105.59 0.0110 . 261 26 ASP CA C 52.96 0.1770 . 262 26 ASP CB C 39.86 0.1440 . 263 26 ASP HA H 4.61 0.0130 . 264 26 ASP HB2 H 2.69 0.0150 . 265 26 ASP HB3 H 2.69 0.0150 . 266 26 ASP H H 8.50 0.0120 . 267 26 ASP N N 115.96 0.0000 . 268 27 LEU CA C 53.35 0.2330 . 269 27 LEU CB C 40.30 0.1290 . 270 27 LEU CD1 C 22.16 0.0390 . 271 27 LEU CD2 C 22.16 0.0390 . 272 27 LEU CG C 24.38 0.0000 . 273 27 LEU HA H 4.45 0.0200 . 274 27 LEU HB2 H 1.60 0.0190 . 275 27 LEU HB3 H 1.47 0.0160 . 276 27 LEU HD1 H 0.90 0.0170 . 277 27 LEU HD2 H 0.90 0.0170 . 278 27 LEU HG H 1.42 0.0170 . 279 27 LEU H H 7.73 0.0180 . 280 27 LEU N N 123.14 0.0000 . 281 28 PRO CA C 63.96 0.2710 . 282 28 PRO CB C 31.00 0.2620 . 283 28 PRO CD C 50.32 0.0830 . 284 28 PRO CG C 27.43 0.2850 . 285 28 PRO HA H 4.28 0.0120 . 286 28 PRO HB2 H 2.26 0.0150 . 287 28 PRO HB3 H 1.93 0.0170 . 288 28 PRO HD2 H 3.90 0.0240 . 289 28 PRO HD3 H 3.70 0.0570 . 290 28 PRO HG2 H 2.17 0.0180 . 291 28 PRO HG3 H 2.05 0.0190 . 292 29 ALA CA C 53.20 0.0920 . 293 29 ALA CB C 17.62 0.2440 . 294 29 ALA HA H 3.93 0.0160 . 295 29 ALA HB H 1.39 0.0140 . 296 29 ALA H H 8.90 0.0260 . 297 29 ALA N N 124.59 0.0000 . 298 30 LEU CA C 56.15 0.1970 . 299 30 LEU CB C 39.64 0.1210 . 300 30 LEU CD1 C 25.82 0.1590 . 301 30 LEU CD2 C 23.48 0.1210 . 302 30 LEU CG C 26.78 0.1340 . 303 30 LEU HA H 3.57 0.0190 . 304 30 LEU HB2 H 2.18 0.0180 . 305 30 LEU HB3 H 1.55 0.0230 . 306 30 LEU HD1 H 0.91 0.0390 . 307 30 LEU HD2 H 0.90 0.0360 . 308 30 LEU HG H 1.57 0.0270 . 309 30 LEU H H 8.18 0.0180 . 310 30 LEU N N 111.09 0.0000 . 311 31 ASP CA C 56.88 0.1540 . 312 31 ASP CB C 40.51 0.1840 . 313 31 ASP HA H 4.05 0.0180 . 314 31 ASP HB2 H 2.78 0.0140 . 315 31 ASP HB3 H 2.50 0.0200 . 316 31 ASP H H 7.59 0.0150 . 317 31 ASP N N 119.45 0.0000 . 318 32 GLY CA C 44.68 0.1340 . 319 32 GLY HA2 H 4.33 0.0260 . 320 32 GLY HA3 H 3.63 0.0120 . 321 32 GLY H H 8.57 0.0110 . 322 32 GLY N N 115.33 0.0000 . 323 33 ALA CA C 52.48 0.0810 . 324 33 ALA CB C 20.05 0.1820 . 325 33 ALA HA H 4.43 0.0230 . 326 33 ALA HB H 1.40 0.0160 . 327 33 ALA H H 8.44 0.0210 . 328 33 ALA N N 124.67 0.1630 . 329 34 ARG CA C 54.35 0.1410 . 330 34 ARG CB C 33.79 0.2080 . 331 34 ARG CD C 43.61 0.0490 . 332 34 ARG CG C 27.46 0.1070 . 333 34 ARG HA H 5.51 0.0160 . 334 34 ARG HB2 H 1.94 0.0330 . 335 34 ARG HB3 H 1.74 0.0170 . 336 34 ARG HD2 H 3.18 0.0160 . 337 34 ARG HD3 H 3.18 0.0160 . 338 34 ARG HE H 7.19 0.0030 . 339 34 ARG HG2 H 1.73 0.0190 . 340 34 ARG HG3 H 1.65 0.0400 . 341 34 ARG H H 8.50 0.0210 . 342 34 ARG N N 116.46 0.0080 . 343 34 ARG NE N 105.55 0.0000 . 344 35 VAL CA C 58.07 0.1790 . 345 35 VAL CB C 34.80 0.1520 . 346 35 VAL CG1 C 23.22 0.1180 . 347 35 VAL CG2 C 20.97 0.1320 . 348 35 VAL HA H 5.24 0.0130 . 349 35 VAL HB H 1.23 0.0200 . 350 35 VAL HG1 H 0.50 0.0220 . 351 35 VAL HG2 H 0.33 0.0180 . 352 35 VAL H H 8.90 0.0210 . 353 35 VAL N N 115.33 0.0000 . 354 36 GLU CA C 53.59 0.1170 . 355 36 GLU CB C 32.62 0.2120 . 356 36 GLU CG C 35.95 0.0840 . 357 36 GLU HA H 5.13 0.0130 . 358 36 GLU HB2 H 2.08 0.0140 . 359 36 GLU HB3 H 1.90 0.0160 . 360 36 GLU HG2 H 2.36 0.0210 . 361 36 GLU HG3 H 2.14 0.0150 . 362 36 GLU H H 8.20 0.0130 . 363 36 GLU N N 121.92 0.0040 . 364 37 PHE CA C 56.72 0.1890 . 365 37 PHE CB C 42.34 0.1950 . 366 37 PHE CD1 C 132.18 0.0330 . 367 37 PHE CD2 C 132.18 0.0330 . 368 37 PHE CE1 C 130.80 0.0020 . 369 37 PHE CE2 C 130.80 0.0020 . 370 37 PHE CZ C 129.67 0.0020 . 371 37 PHE HA H 5.03 0.0200 . 372 37 PHE HB2 H 2.74 0.0120 . 373 37 PHE HB3 H 2.59 0.0290 . 374 37 PHE HD1 H 6.98 0.0240 . 375 37 PHE HD2 H 6.98 0.0240 . 376 37 PHE HE1 H 7.09 0.0180 . 377 37 PHE HE2 H 7.09 0.0180 . 378 37 PHE H H 8.83 0.0230 . 379 37 PHE HZ H 6.84 0.0060 . 380 37 PHE N N 123.19 0.0040 . 381 38 ARG CA C 54.46 0.1300 . 382 38 ARG CB C 34.04 0.1580 . 383 38 ARG CD C 43.29 0.1150 . 384 38 ARG CG C 26.72 0.3770 . 385 38 ARG HA H 4.68 0.0260 . 386 38 ARG HB2 H 1.89 0.0170 . 387 38 ARG HB3 H 1.75 0.0370 . 388 38 ARG HD2 H 3.28 0.0100 . 389 38 ARG HD3 H 3.12 0.0230 . 390 38 ARG HE H 7.10 0.0120 . 391 38 ARG HG2 H 1.72 0.0100 . 392 38 ARG HG3 H 1.61 0.0220 . 393 38 ARG H H 8.60 0.0280 . 394 38 ARG N N 119.42 0.0000 . 395 38 ARG NE N 105.43 0.0000 . 396 39 CYS CA C 54.83 0.1650 . 397 39 CYS CB C 41.14 0.1270 . 398 39 CYS HA H 5.04 0.0130 . 399 39 CYS HB2 H 3.06 0.0190 . 400 39 CYS HB3 H 2.57 0.0150 . 401 39 CYS H H 8.99 0.0250 . 402 39 CYS N N 120.45 0.1440 . 403 40 ASP CA C 53.63 0.1860 . 404 40 ASP CB C 37.58 0.1780 . 405 40 ASP HA H 4.70 0.0210 . 406 40 ASP HB2 H 2.90 0.0170 . 407 40 ASP HB3 H 2.40 0.0190 . 408 40 ASP H H 8.99 0.0240 . 409 40 ASP N N 124.53 0.0000 . 410 41 PRO CA C 64.88 0.2580 . 411 41 PRO CB C 31.63 0.1260 . 412 41 PRO CD C 50.07 0.1960 . 413 41 PRO CG C 27.63 0.2500 . 414 41 PRO HA H 4.44 0.0230 . 415 41 PRO HB2 H 2.40 0.0180 . 416 41 PRO HB3 H 1.89 0.0170 . 417 41 PRO HD2 H 3.84 0.0120 . 418 41 PRO HD3 H 3.65 0.0190 . 419 41 PRO HG2 H 2.16 0.0220 . 420 41 PRO HG3 H 2.07 0.0240 . 421 42 ASP CA C 55.59 0.2990 . 422 42 ASP CB C 38.28 0.2140 . 423 42 ASP HA H 4.41 0.0170 . 424 42 ASP HB2 H 2.90 0.0300 . 425 42 ASP HB3 H 2.81 0.0210 . 426 42 ASP H H 8.57 0.0390 . 427 42 ASP N N 113.92 0.0000 . 428 43 PHE CA C 56.41 0.2040 . 429 43 PHE CB C 43.04 0.1260 . 430 43 PHE CD1 C 131.12 0.0530 . 431 43 PHE CD2 C 131.12 0.0530 . 432 43 PHE CE1 C 131.19 0.0330 . 433 43 PHE CE2 C 131.19 0.0330 . 434 43 PHE CZ C 129.51 0.0000 . 435 43 PHE HA H 4.94 0.0150 . 436 43 PHE HB2 H 3.23 0.0180 . 437 43 PHE HB3 H 2.52 0.0130 . 438 43 PHE HD1 H 6.80 0.0240 . 439 43 PHE HD2 H 6.80 0.0240 . 440 43 PHE HE1 H 7.27 0.0130 . 441 43 PHE HE2 H 7.27 0.0130 . 442 43 PHE H H 8.33 0.0150 . 443 43 PHE HZ H 7.29 0.0000 . 444 43 PHE N N 116.81 0.0000 . 445 44 HIS CA C 53.54 0.1580 . 446 44 HIS CB C 30.48 0.2790 . 447 44 HIS CD2 C 119.84 0.0030 . 448 44 HIS CE1 C 135.61 0.0610 . 449 44 HIS HA H 5.12 0.0130 . 450 44 HIS HB2 H 3.28 0.0450 . 451 44 HIS HB3 H 3.27 0.0240 . 452 44 HIS HD2 H 7.00 0.0150 . 453 44 HIS HE1 H 8.55 0.0020 . 454 44 HIS H H 9.18 0.0130 . 455 44 HIS N N 112.99 0.0250 . 456 45 LEU CA C 56.12 0.1790 . 457 45 LEU CB C 42.86 0.0870 . 458 45 LEU CD1 C 26.01 0.1470 . 459 45 LEU CD2 C 25.08 0.0330 . 460 45 LEU CG C 27.04 0.0470 . 461 45 LEU HA H 4.26 0.0230 . 462 45 LEU HB2 H 1.74 0.0180 . 463 45 LEU HB3 H 1.46 0.0240 . 464 45 LEU HD1 H 0.63 0.0270 . 465 45 LEU HD2 H 0.54 0.0330 . 466 45 LEU HG H 1.15 0.0120 . 467 45 LEU H H 8.73 0.0260 . 468 45 LEU N N 125.23 0.0930 . 469 46 VAL CA C 62.22 0.2110 . 470 46 VAL CB C 31.88 0.2400 . 471 46 VAL CG1 C 20.54 0.2440 . 472 46 VAL CG2 C 20.54 0.2440 . 473 46 VAL HA H 4.13 0.0110 . 474 46 VAL HB H 1.18 0.0320 . 475 46 VAL HG1 H 0.86 0.0340 . 476 46 VAL HG2 H 0.80 0.0580 . 477 46 VAL H H 8.92 0.0160 . 478 46 VAL N N 129.09 0.0110 . 479 47 GLY CA C 42.54 0.1550 . 480 47 GLY HA2 H 4.55 0.0180 . 481 47 GLY HA3 H 3.60 0.0120 . 482 47 GLY H H 8.39 0.0540 . 483 47 GLY N N 114.71 0.0190 . 484 48 SER CA C 58.30 0.1910 . 485 48 SER CB C 63.80 0.1400 . 486 48 SER HA H 4.48 0.0160 . 487 48 SER HB2 H 4.08 0.0100 . 488 48 SER HB3 H 3.91 0.0150 . 489 48 SER H H 8.63 0.0190 . 490 48 SER N N 114.86 0.0000 . 491 49 SER CA C 59.70 0.2580 . 492 49 SER CB C 64.15 0.1830 . 493 49 SER HA H 4.45 0.0240 . 494 49 SER HB2 H 4.38 0.0450 . 495 49 SER HB3 H 3.96 0.0260 . 496 49 SER H H 8.50 0.0290 . 497 49 SER N N 116.45 0.0080 . 498 50 ARG CA C 54.43 0.1430 . 499 50 ARG CB C 34.19 0.1190 . 500 50 ARG CD C 43.38 0.0680 . 501 50 ARG CG C 26.98 0.3710 . 502 50 ARG HA H 5.57 0.0290 . 503 50 ARG HB2 H 1.90 0.0230 . 504 50 ARG HB3 H 1.77 0.0240 . 505 50 ARG HD2 H 3.16 0.0140 . 506 50 ARG HD3 H 3.16 0.0140 . 507 50 ARG HE H 7.35 0.0140 . 508 50 ARG HG2 H 1.69 0.0260 . 509 50 ARG HG3 H 1.61 0.0270 . 510 50 ARG H H 7.67 0.0260 . 511 50 ARG N N 118.33 0.0000 . 512 50 ARG NE N 105.88 0.0000 . 513 51 SER CA C 58.70 0.1910 . 514 51 SER CB C 66.79 0.1930 . 515 51 SER HA H 4.74 0.0300 . 516 51 SER HB2 H 3.84 0.0450 . 517 51 SER HB3 H 3.80 0.0480 . 518 51 SER H H 8.59 0.0170 . 519 51 SER N N 116.32 0.0000 . 520 52 VAL CA C 60.38 0.1930 . 521 52 VAL CB C 35.45 0.0980 . 522 52 VAL CG1 C 21.00 0.1050 . 523 52 VAL CG2 C 20.16 0.1140 . 524 52 VAL HA H 5.30 0.0180 . 525 52 VAL HB H 2.04 0.0130 . 526 52 VAL HG1 H 0.96 0.0560 . 527 52 VAL HG2 H 0.92 0.0680 . 528 52 VAL H H 8.94 0.0230 . 529 52 VAL N N 123.18 0.0000 . 530 53 CYS CA C 54.43 0.1690 . 531 53 CYS CB C 38.89 0.1140 . 532 53 CYS HA H 4.26 0.0170 . 533 53 CYS HB2 H 2.72 0.0180 . 534 53 CYS HB3 H 0.65 0.0360 . 535 53 CYS H H 8.79 0.0330 . 536 53 CYS N N 129.00 0.1960 . 537 54 SER CA C 56.51 0.2630 . 538 54 SER CB C 64.07 0.1730 . 539 54 SER HA H 4.77 0.0180 . 540 54 SER HB2 H 3.73 0.0230 . 541 54 SER HB3 H 3.63 0.0230 . 542 54 SER H H 8.40 0.0190 . 543 54 SER N N 123.66 0.1460 . 544 55 GLN CA C 56.34 0.1700 . 545 55 GLN CB C 26.53 0.2150 . 546 55 GLN CG C 33.93 0.1800 . 547 55 GLN HA H 3.75 0.0370 . 548 55 GLN HB2 H 2.17 0.0200 . 549 55 GLN HB3 H 2.03 0.0260 . 550 55 GLN HE21 H 7.46 0.0000 . 551 55 GLN HE22 H 6.70 0.0000 . 552 55 GLN HG2 H 2.35 0.0460 . 553 55 GLN HG3 H 2.30 0.0390 . 554 55 GLN H H 9.40 0.0260 . 555 55 GLN N N 125.39 0.0000 . 556 55 GLN NE2 N 112.53 0.0010 . 557 56 GLY CA C 45.82 0.2190 . 558 56 GLY HA2 H 3.77 0.0260 . 559 56 GLY HA3 H 3.22 0.0180 . 560 56 GLY H H 8.18 0.0160 . 561 56 GLY N N 103.58 0.0110 . 562 57 GLN CA C 53.35 0.1040 . 563 57 GLN CB C 32.16 0.1890 . 564 57 GLN CG C 33.22 0.1300 . 565 57 GLN HA H 4.50 0.0180 . 566 57 GLN HB2 H 2.02 0.0090 . 567 57 GLN HB3 H 1.85 0.0250 . 568 57 GLN HE21 H 7.53 0.0010 . 569 57 GLN HE22 H 6.79 0.0010 . 570 57 GLN HG2 H 2.27 0.0280 . 571 57 GLN HG3 H 2.27 0.0280 . 572 57 GLN H H 7.53 0.0090 . 573 57 GLN N N 117.71 0.0710 . 574 57 GLN NE2 N 112.47 0.0290 . 575 58 TRP CA C 56.57 0.1710 . 576 58 TRP CB C 30.47 0.1090 . 577 58 TRP CD1 C 126.75 0.0490 . 578 58 TRP CE3 C 120.37 0.0190 . 579 58 TRP CH2 C 122.51 0.0110 . 580 58 TRP CZ2 C 112.86 0.0310 . 581 58 TRP CZ3 C 122.45 0.0780 . 582 58 TRP HA H 5.13 0.0140 . 583 58 TRP HB2 H 3.41 0.0230 . 584 58 TRP HB3 H 2.62 0.0130 . 585 58 TRP HD1 H 6.40 0.0220 . 586 58 TRP HE1 H 10.22 0.0120 . 587 58 TRP HE3 H 7.25 0.0150 . 588 58 TRP HH2 H 6.63 0.0070 . 589 58 TRP H H 8.37 0.0350 . 590 58 TRP HZ2 H 6.92 0.0100 . 591 58 TRP HZ3 H 6.81 0.0120 . 592 58 TRP N N 126.17 0.0000 . 593 58 TRP NE1 N 130.47 0.0020 . 594 59 SER CA C 60.48 0.3270 . 595 59 SER CB C 63.21 0.2070 . 596 59 SER HA H 4.29 0.0230 . 597 59 SER HB2 H 4.30 0.0060 . 598 59 SER HB3 H 4.30 0.0060 . 599 59 SER H H 9.24 0.0180 . 600 59 SER N N 116.88 0.1090 . 601 60 THR CA C 58.48 0.1460 . 602 60 THR CB C 70.38 0.2920 . 603 60 THR CG2 C 21.88 0.1350 . 604 60 THR HA H 5.19 0.0100 . 605 60 THR HB H 4.53 0.0320 . 606 60 THR HG2 H 1.49 0.0150 . 607 60 THR H H 7.62 0.0120 . 608 60 THR N N 110.93 0.0000 . 609 61 PRO CA C 61.91 0.2100 . 610 61 PRO CB C 31.98 0.2330 . 611 61 PRO CD C 51.13 0.1410 . 612 61 PRO CG C 27.24 0.0820 . 613 61 PRO HA H 4.69 0.0180 . 614 61 PRO HB2 H 2.45 0.0090 . 615 61 PRO HB3 H 1.78 0.0120 . 616 61 PRO HD2 H 3.99 0.0110 . 617 61 PRO HD3 H 3.73 0.0090 . 618 61 PRO HG2 H 2.10 0.0120 . 619 61 PRO HG3 H 2.04 0.0200 . 620 62 LYS CA C 54.36 0.1340 . 621 62 LYS CB C 32.71 0.0850 . 622 62 LYS CD C 29.69 0.0790 . 623 62 LYS CE C 42.41 0.1340 . 624 62 LYS CG C 23.89 0.1600 . 625 62 LYS HA H 3.44 0.0140 . 626 62 LYS HB2 H 1.21 0.0150 . 627 62 LYS HB3 H 0.53 0.0250 . 628 62 LYS HD2 H 1.20 0.0150 . 629 62 LYS HD3 H 0.99 0.0180 . 630 62 LYS HE2 H 2.86 0.0190 . 631 62 LYS HE3 H 2.75 0.0130 . 632 62 LYS HG2 H 1.11 0.0190 . 633 62 LYS HG3 H 0.36 0.0280 . 634 62 LYS H H 8.37 0.0170 . 635 62 LYS N N 128.69 0.2460 . 636 63 PRO CA C 62.71 0.2850 . 637 63 PRO CB C 33.07 0.2800 . 638 63 PRO CD C 49.32 0.0910 . 639 63 PRO CG C 26.20 0.1810 . 640 63 PRO HA H 4.72 0.0120 . 641 63 PRO HB2 H 1.88 0.0150 . 642 63 PRO HB3 H 1.42 0.0150 . 643 63 PRO HD2 H 2.89 0.0290 . 644 63 PRO HD3 H 1.81 0.0240 . 645 63 PRO HG2 H 1.49 0.0100 . 646 63 PRO HG3 H 0.38 0.0320 . 647 64 HIS CA C 54.06 0.1590 . 648 64 HIS CB C 31.40 0.2690 . 649 64 HIS CD2 C 119.71 0.0980 . 650 64 HIS CE1 C 136.26 0.0070 . 651 64 HIS HA H 4.71 0.0200 . 652 64 HIS HB2 H 3.05 0.0360 . 653 64 HIS HB3 H 3.05 0.0270 . 654 64 HIS HD2 H 7.06 0.0150 . 655 64 HIS HE1 H 8.59 0.0050 . 656 64 HIS H H 7.90 0.0210 . 657 64 HIS N N 108.27 0.0000 . 658 65 CYS CA C 54.20 0.1220 . 659 65 CYS CB C 40.48 0.1040 . 660 65 CYS HA H 5.07 0.0380 . 661 65 CYS HB2 H 2.67 0.0160 . 662 65 CYS HB3 H 2.55 0.0290 . 663 65 CYS H H 9.31 0.0250 . 664 65 CYS N N 120.40 0.0470 . 665 66 GLN CA C 53.31 0.1820 . 666 66 GLN CB C 31.96 0.0820 . 667 66 GLN CG C 32.94 0.0070 . 668 66 GLN HA H 4.84 0.0180 . 669 66 GLN HB2 H 1.69 0.0160 . 670 66 GLN HB3 H 1.32 0.0280 . 671 66 GLN HE21 H 7.72 0.0020 . 672 66 GLN HE22 H 6.92 0.0120 . 673 66 GLN HG2 H 2.45 0.0170 . 674 66 GLN HG3 H 2.45 0.0170 . 675 66 GLN H H 9.06 0.0150 . 676 66 GLN N N 125.87 0.0000 . 677 66 GLN NE2 N 113.27 0.0050 . 678 67 VAL CA C 62.83 0.2620 . 679 67 VAL CB C 31.91 0.2340 . 680 67 VAL CG1 C 20.02 0.1130 . 681 67 VAL CG2 C 20.89 0.1150 . 682 67 VAL HA H 3.46 0.0180 . 683 67 VAL HB H 1.86 0.0200 . 684 67 VAL HG1 H 0.84 0.0320 . 685 67 VAL HG2 H 0.77 0.0520 . 686 67 VAL H H 8.57 0.0200 . 687 67 VAL N N 126.79 0.1760 . 688 68 ASN CA C 54.82 0.1340 . 689 68 ASN CB C 37.59 0.0530 . 690 68 ASN HA H 4.34 0.0110 . 691 68 ASN HB2 H 2.77 0.0080 . 692 68 ASN HB3 H 2.60 0.0120 . 693 68 ASN HD21 H 7.51 0.0070 . 694 68 ASN HD22 H 6.61 0.0290 . 695 68 ASN H H 7.93 0.0230 . 696 68 ASN N N 128.22 0.0110 . 697 68 ASN ND2 N 110.36 0.0010 . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants 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" loop_ _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_value_error 3JHNHA 8 CYS H 3 CYS HA 1.160 1.000 3JHNHA 10 LYS H 4 LYS HA 4.339 1.000 3JHNHA 13 LEU H 5 LEU HA 9.442 1.000 3JHNHA 14 THR H 7 THR HA 9.662 1.000 3JHNHA 18 GLY H 8 GLY HA 9.999 1.000 3JHNHA 19 LYS H 9 LYS HA 10.664 1.000 3JHNHA 38 ARG H 10 ARG HA 9.059 1.000 3JHNHA 39 CYS H 11 CYS HA 4.292 1.000 3JHNHA 42 ASP H 13 ASP HA 10.793 1.000 3JHNHA 43 PHE H 14 PHE HA 10.409 1.000 3JHNHA 44 HIS H 15 HIS HA 5.815 1.000 3JHNHA 45 LEU H 16 LEU HA 11.088 1.000 3JHNHA 49 SER H 17 SER HA 10.126 1.000 3JHNHA 50 ARG H 18 ARG HA 9.064 1.000 3JHNHA 56 GLY H 21 GLY HA 10.207 1.000 3JHNHA 58 TRP H 22 TRP HA 2.841 1.000 3JHNHA 59 SER H 23 SER HA 9.445 1.000 3JHNHA 63 PRO H 24 PRO HA 8.699 1.000 3JHNHA 64 HIS H 25 HIS HA 10.068 1.000 3JHNHA 65 CYS H 26 CYS HA 10.427 1.000 stop_ save_