data_20023 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure, dynamics and selectivity of the sodium channel blocker mu-conotoxin SIIIA ; _BMRB_accession_number 20023 _BMRB_flat_file_name bmr20023.str _Entry_type new _Submission_date 2008-05-28 _Accession_date 2008-05-28 _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 Yao Shenggen . . 2 Zhang Minmin . . 3 Yoshikami Doju . . 4 Azam Layla . . 5 Olivera Baldomero M. . 6 Bulaj Grzegorz . . 7 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 "13C chemical shifts" 52 "15N chemical shifts" 26 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5881 'proton chemical shifts SmIIIA' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, dynamics and selectivity of the sodium channel blocker mu-conotoxin SIIIA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18798648 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yao Shenggen . . 2 Zhang Min-Min . . 3 Yoshikami Doju . . 4 Azam Layla . . 5 Olivera Baldomero M. . 6 Bulaj Grzegorz . . 7 Norton Raymond S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10940 _Page_last 10949 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SIIIA monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SIIIA $SIIIA 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_SIIIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SIIIA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence XNCCNGGCSSKWCRDHARCX loop_ _Residue_seq_code _Residue_label 1 PCA 2 ASN 3 CYS 4 CYS 5 ASN 6 GLY 7 GLY 8 CYS 9 SER 10 SER 11 LYS 12 TRP 13 CYS 14 ARG 15 ASP 16 HIS 17 ALA 18 ARG 19 CYS 20 CYS_NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 20025 SIIIA 90.00 20 100.00 100.00 8.86e-03 GB AAO48588 "mu conotoxin SIIIA precursor [Conus striatus]" 90.00 73 100.00 100.00 7.12e-04 GB AEX60326 "M superfamily MMSK group conopeptide S3-RDHAR03 [Conus striatus]" 90.00 72 100.00 100.00 7.36e-04 GB AEX60330 "M superfamily MMSK group conopeptide S3-RDHAR02 [Conus striatus]" 90.00 73 100.00 100.00 6.24e-04 GB AEX60428 "M superfamily MMSK group conopeptide S3-RDHAR04 [Conus striatus]" 90.00 73 100.00 100.00 6.83e-04 SP Q86DU6 "RecName: Full=Mu-conotoxin SIIIA; Flags: Precursor [Conus striatus]" 90.00 73 100.00 100.00 7.12e-04 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative PCA _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 20:23:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CG CG C N 0 . ? CD CD C N 0 . ? OE OE O N 0 . ? C C C N 0 . ? O O O N 0 . ? OXT OXT O N 0 . ? H H H N 0 . ? HA HA H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HG2 HG2 H N 0 . ? HG3 HG3 H N 0 . ? HXT HXT H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA N CA SING N CD N CD SING N H N H SING CA CB CA CB SING CA C CA C SING CA HA CA HA SING CB CG CB CG SING CB HB2 CB HB2 SING CB HB3 CB HB3 SING CG CD CG CD SING CG HG2 CG HG2 SING CG HG3 CG HG3 DOUB CD OE CD OE DOUB C O C O SING C OXT C OXT SING OXT HXT OXT HXT stop_ save_ save_CYS_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-CYSTEINAMIDE _Abbreviation_common CYS-NH2 _BMRB_code CYS_NH2 _PDB_code . _Standard_residue_derivative CYS loop_ _Mol_label _Residue_seq_code $SIIIA 20 stop_ _Molecular_mass . _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N . N . 0 . ? CA . C . 0 . ? C . C . 0 . ? O . O . 0 . ? CB . C . 0 . ? SG . S . 0 . ? NT . N . 0 . ? H . H . 0 . ? HA . H . 0 . ? HB2 . H . 0 . ? HB3 . H . 0 . ? HG . H . 0 . ? HT1 . H . 0 . ? HT2 . H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA . . SING N H . . SING CA HA . . SING CA CB . . SING CA C . . SING CB HB2 . . SING CB HB3 . . SING CB SG . . SING SG HG . . DOUB C O . . SING C NT . . SING NT HT1 . . SING NT HT2 . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SIIIA 'striated cone' 6493 Eukaryota Metazoa Conus striatus 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 $SIIIA 'recombinant technology' . . . . . 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 $SIIIA 0.9 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIIIA 0.9 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'using a TXI cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.2 K pH 4.2 0.1 pH stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 0.2 K pH 4.2 0.1 pH stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 310 0.2 K pH 4.2 0.1 pH 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 water H 1 protons ppm 4.766 internal indirect . . . 1.0 water C 13 protons ppm 4.766 internal indirect . . . 0.251449453 water N 15 protons ppm 4.766 internal 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 DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-13C HMQC' '2D 1H-13C HMQC-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SIIIA _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 PCA H H 7.75 0.02 1 2 1 1 PCA HA H 4.28 0.02 1 3 1 1 PCA HB2 H 2.02 0.02 2 4 1 1 PCA HB3 H 2.42 0.02 2 5 1 1 PCA HG2 H 2.19 0.02 2 6 1 1 PCA HG3 H 2.42 0.02 2 7 1 1 PCA CA C 59.7 0.2 1 8 1 1 PCA CB C 28.2 0.2 1 9 1 1 PCA CG C 32.1 0.2 1 10 1 1 PCA N N 124.8 0.2 1 11 2 2 ASN H H 8.70 0.02 1 12 2 2 ASN HA H 4.76 0.02 1 13 2 2 ASN HB2 H 2.77 0.02 2 14 2 2 ASN HB3 H 2.96 0.02 2 15 2 2 ASN HD21 H 6.97 0.02 2 16 2 2 ASN HD22 H 7.64 0.02 2 17 2 2 ASN CA C 53.1 0.2 1 18 2 2 ASN CB C 38.3 0.2 1 19 2 2 ASN N N 119.5 0.2 1 20 2 2 ASN ND2 N 112.7 0.2 1 21 3 3 CYS H H 8.64 0.02 1 22 3 3 CYS HA H 4.45 0.02 1 23 3 3 CYS HB2 H 2.87 0.02 2 24 3 3 CYS HB3 H 2.87 0.02 2 25 3 3 CYS CA C 57.2 0.2 1 26 3 3 CYS CB C 38.1 0.2 1 27 3 3 CYS N N 118.9 0.2 1 28 4 4 CYS H H 8.26 0.02 1 29 4 4 CYS HA H 4.65 0.02 1 30 4 4 CYS HB2 H 2.77 0.02 2 31 4 4 CYS HB3 H 3.53 0.02 2 32 4 4 CYS CA C 54.8 0.2 1 33 4 4 CYS CB C 37.9 0.2 1 34 4 4 CYS N N 113.1 0.2 1 35 5 5 ASN H H 8.01 0.02 1 36 5 5 ASN HA H 5.01 0.02 1 37 5 5 ASN HB2 H 2.61 0.02 2 38 5 5 ASN HB3 H 2.88 0.02 2 39 5 5 ASN HD21 H 6.87 0.02 2 40 5 5 ASN HD22 H 7.60 0.02 2 41 5 5 ASN CA C 52.3 0.2 1 42 5 5 ASN CB C 38.4 0.2 1 43 5 5 ASN N N 119.9 0.2 1 44 5 5 ASN ND2 N 112.3 0.2 1 45 6 6 GLY H H 8.24 0.02 1 46 6 6 GLY HA2 H 3.92 0.02 2 47 6 6 GLY HA3 H 4.28 0.02 2 48 6 6 GLY CA C 46.0 0.2 1 49 6 6 GLY N N 107.8 0.2 1 50 7 7 GLY H H 7.62 0.02 1 51 7 7 GLY HA2 H 3.94 0.02 2 52 7 7 GLY HA3 H 4.50 0.02 2 53 7 7 GLY CA C 46.4 0.2 1 54 7 7 GLY N N 108.0 0.2 1 55 8 8 CYS H H 8.36 0.02 1 56 8 8 CYS HA H 4.48 0.02 1 57 8 8 CYS HB2 H 3.02 0.02 2 58 8 8 CYS HB3 H 3.30 0.02 2 59 8 8 CYS CA C 56.2 0.2 1 60 8 8 CYS CB C 36.5 0.2 1 61 8 8 CYS N N 116.6 0.2 1 62 9 9 SER H H 8.23 0.02 1 63 9 9 SER HA H 4.32 0.02 1 64 9 9 SER HB2 H 3.89 0.02 2 65 9 9 SER HB3 H 3.97 0.02 2 66 9 9 SER CA C 59.9 0.2 1 67 9 9 SER CB C 63.0 0.2 1 68 9 9 SER N N 113.2 0.2 1 69 10 10 SER H H 7.89 0.02 1 70 10 10 SER HA H 4.64 0.02 1 71 10 10 SER HB2 H 4.04 0.02 2 72 10 10 SER HB3 H 4.28 0.02 2 73 10 10 SER CA C 57.1 0.2 1 74 10 10 SER CB C 65.0 0.2 1 75 10 10 SER N N 117.9 0.2 1 76 11 11 LYS H H 8.98 0.02 1 77 11 11 LYS HA H 3.86 0.02 1 78 11 11 LYS HB2 H 1.91 0.02 2 79 11 11 LYS HB3 H 1.91 0.02 2 80 11 11 LYS HD2 H 1.66 0.02 2 81 11 11 LYS HD3 H 1.75 0.02 2 82 11 11 LYS HE2 H 3.03 0.02 2 83 11 11 LYS HE3 H 3.03 0.02 2 84 11 11 LYS HG2 H 1.44 0.02 2 85 11 11 LYS HG3 H 1.44 0.02 2 86 11 11 LYS CA C 59.9 0.2 1 87 11 11 LYS CB C 32.5 0.2 1 88 11 11 LYS CD C 29.0 0.2 1 89 11 11 LYS CE C 42.3 0.2 1 90 11 11 LYS CG C 25.1 0.2 1 91 11 11 LYS N N 127.4 0.2 1 92 12 12 TRP H H 8.72 0.02 1 93 12 12 TRP HA H 4.30 0.02 1 94 12 12 TRP HB2 H 3.20 0.02 2 95 12 12 TRP HB3 H 3.41 0.02 2 96 12 12 TRP HD1 H 7.21 0.02 1 97 12 12 TRP HE1 H 10.01 0.02 1 98 12 12 TRP HE3 H 7.36 0.02 1 99 12 12 TRP HH2 H 7.07 0.02 1 100 12 12 TRP HZ2 H 7.13 0.02 1 101 12 12 TRP HZ3 H 7.12 0.02 1 102 12 12 TRP CA C 62.8 0.2 1 103 12 12 TRP CB C 29.5 0.2 1 104 12 12 TRP CD1 C 127.2 0.2 1 105 12 12 TRP CE3 C 121.0 0.2 1 106 12 12 TRP CZ2 C 114.6 0.2 1 107 12 12 TRP CZ3 C 122.5 0.2 1 108 12 12 TRP N N 117.4 0.2 1 109 12 12 TRP NE1 N 130.0 0.2 1 110 13 13 CYS H H 7.91 0.02 1 111 13 13 CYS HA H 4.45 0.02 1 112 13 13 CYS HB2 H 3.29 0.02 2 113 13 13 CYS HB3 H 3.29 0.02 2 114 13 13 CYS CA C 57.6 0.2 1 115 13 13 CYS CB C 37.1 0.2 1 116 13 13 CYS N N 116.7 0.2 1 117 14 14 ARG H H 8.34 0.02 1 118 14 14 ARG HA H 3.82 0.02 1 119 14 14 ARG HB2 H 1.93 0.02 2 120 14 14 ARG HB3 H 1.93 0.02 2 121 14 14 ARG HD2 H 3.18 0.02 2 122 14 14 ARG HD3 H 3.24 0.02 2 123 14 14 ARG HE H 7.12 0.02 1 124 14 14 ARG HG2 H 1.62 0.02 2 125 14 14 ARG HG3 H 1.62 0.02 2 126 14 14 ARG CA C 60.1 0.2 1 127 14 14 ARG CB C 29.8 0.2 1 128 14 14 ARG CD C 43.8 0.2 1 129 14 14 ARG CG C 28.1 0.2 1 130 14 14 ARG N N 120.9 0.2 1 131 14 14 ARG NE N 84.7 0.2 1 132 15 15 ASP H H 7.97 0.02 1 133 15 15 ASP HA H 4.32 0.02 1 134 15 15 ASP HB2 H 1.87 0.02 2 135 15 15 ASP HB3 H 2.26 0.02 2 136 15 15 ASP CA C 55.7 0.2 1 137 15 15 ASP CB C 41.0 0.2 1 138 15 15 ASP N N 116.1 0.2 1 139 16 16 HIS H H 7.51 0.02 1 140 16 16 HIS HA H 4.45 0.02 1 141 16 16 HIS HB2 H 1.43 0.02 2 142 16 16 HIS HB3 H 2.63 0.02 2 143 16 16 HIS HD2 H 6.42 0.02 1 144 16 16 HIS HE1 H 8.33 0.02 1 145 16 16 HIS CA C 57.2 0.2 1 146 16 16 HIS CB C 29.9 0.2 1 147 16 16 HIS CD2 C 120.4 0.2 1 148 16 16 HIS CE1 C 135.9 0.2 1 149 16 16 HIS N N 112.8 0.2 1 150 17 17 ALA H H 8.46 0.02 1 151 17 17 ALA HA H 4.78 0.02 1 152 17 17 ALA HB H 1.56 0.02 1 153 17 17 ALA CA C 51.8 0.2 1 154 17 17 ALA CB C 20.9 0.2 1 155 17 17 ALA N N 123.6 0.2 1 156 18 18 ARG H H 9.17 0.02 1 157 18 18 ARG HA H 4.03 0.02 1 158 18 18 ARG HB2 H 1.90 0.02 2 159 18 18 ARG HB3 H 1.90 0.02 2 160 18 18 ARG HD2 H 3.22 0.02 2 161 18 18 ARG HD3 H 3.22 0.02 2 162 18 18 ARG HE H 7.21 0.02 1 163 18 18 ARG HG2 H 1.72 0.02 2 164 18 18 ARG HG3 H 1.72 0.02 2 165 18 18 ARG CA C 59.2 0.2 1 166 18 18 ARG CB C 29.6 0.2 1 167 18 18 ARG CD C 43.2 0.2 1 168 18 18 ARG CG C 27.3 0.2 1 169 18 18 ARG N N 129.8 0.2 1 170 18 18 ARG NE N 84.4 0.2 1 171 19 19 CYS H H 8.55 0.02 1 172 19 19 CYS HA H 4.55 0.02 1 173 19 19 CYS HB2 H 3.02 0.02 2 174 19 19 CYS HB3 H 3.96 0.02 2 175 19 19 CYS CA C 56.8 0.2 1 176 19 19 CYS CB C 43.3 0.2 1 177 19 19 CYS N N 114.2 0.2 1 178 20 20 CYS_NH2 H H 7.68 0.02 1 179 20 20 CYS_NH2 HA H 4.96 0.02 1 180 20 20 CYS_NH2 HB2 H 2.90 0.02 2 181 20 20 CYS_NH2 HB3 H 3.24 0.02 2 182 20 20 CYS_NH2 HE1 H 7.18 0.02 1 183 20 20 CYS_NH2 HE2 H 7.37 0.02 1 184 20 20 CYS_NH2 CA C 53.0 0.2 1 185 20 20 CYS_NH2 CB C 37.3 0.2 1 186 20 20 CYS_NH2 N N 119.2 0.2 1 187 20 20 CYS_NH2 NE N 107.7 0.2 1 stop_ save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_