data_15175 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; proton and alpha-carbon chemical shift of [D-Phe44]iota-RXIA ; _BMRB_accession_number 15175 _BMRB_flat_file_name bmr15175.str _Entry_type original _Submission_date 2007-03-15 _Accession_date 2007-03-15 _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 Buczek Olga . . 2 Wei Daxiu . . 3 Babon Jeffrey J. . 4 Yang Xiaodong . . 5 Fiedler Brain . . 6 Yoshikami Doju . . 7 Olivera Baldomero M. . 8 Bulaj Grzegorz . . 9 Norton Raymond S. . 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" 237 "15N chemical shifts" 39 "coupling constants" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-21 update BMRB 'update atoms of HYP' 2007-10-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15174 [D-Phe44]iota-RXIA stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and sodium channel activity of an excitatory I1-superfamily conotoxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17696362 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buczek Olga . . 2 Wei Daxiu . . 3 Babon Jeffrey J. . 4 Yang Xiaodong . . 5 Fiedler Brain . . 6 Chen P. . . 7 Yoshikami Doju . . 8 Olivera Baldomero M. . 9 Bulaj Grzegorz . . 10 Norton Raymond S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 35 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9929 _Page_last 9940 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name [D-Phe44]iota-RXIA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label iota-RXIA $(D-Phe44)iota-RXIA 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_(D-Phe44)iota-RXIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common [D-Phe44]iota-RXIA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GXSFCKADEKXCEYHADCCN CCLSGICAXSTNWILPGCST SSFFKI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HYP 3 SER 4 PHE 5 CYS 6 LYS 7 ALA 8 ASP 9 GLU 10 LYS 11 HYP 12 CYS 13 GLU 14 TYR 15 HIS 16 ALA 17 ASP 18 CYS 19 CYS 20 ASN 21 CYS 22 CYS 23 LEU 24 SER 25 GLY 26 ILE 27 CYS 28 ALA 29 HYP 30 SER 31 THR 32 ASN 33 TRP 34 ILE 35 LEU 36 PRO 37 GLY 38 CYS 39 SER 40 THR 41 SER 42 SER 43 PHE 44 PHE 45 LYS 46 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 15174 [L-Phe44]iota-RXIA_(r11a) 100.00 46 100.00 100.00 8.90e-21 PDB 2JRY "Structure And Sodium Channel Activity Of An Excitatory I1- Superfamily Conotoxin" 100.00 46 97.83 97.83 9.79e-20 PDB 2JTU "Nmr Structure Of Iota-Rxia(38)" 82.61 38 100.00 100.00 3.18e-15 PDB 2P4L "Structure And Sodium Channel Activity Of An Excitatory I1- Superfamily Conotoxin" 100.00 46 100.00 100.00 8.90e-21 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 4-HYDROXYPROLINE _BMRB_code . _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:36:58 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HG HG H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 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 CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_HYP _Saveframe_category ligand _Mol_type non-polymer _Name_common HYP _Molecular_mass . _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $(D-Phe44)iota-RXIA 'Conus radiatus' 61198 Eukaryota Metazoa Conus radiatus 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 $(D-Phe44)iota-RXIA 'chemical synthesis' . Conus radiatus . . 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 $(D-Phe44)iota-RXIA 0.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.9 . pH pressure 1 . atm temperature 298 . 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 water H 1 protons ppm 0 internal indirect . . . 1.0 . N 15 . ppm 0 internal indirect . . . . 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-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' 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 iota-RXIA _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 GLY HA2 H 3.93 0.02 2 2 1 1 GLY HA3 H 4.02 0.02 2 3 2 2 HYP HA H 4.5 0.02 1 4 2 2 HYP HB2 H 1.99 0.02 2 5 2 2 HYP HB3 H 2.04 0.02 2 6 3 3 SER H H 8.58 0.02 1 7 3 3 SER HA H 4.39 0.02 1 8 3 3 SER HB2 H 3.8 0.02 1 9 3 3 SER HB3 H 3.8 0.02 1 10 3 3 SER N N 117.6 0.02 1 11 4 4 PHE H H 8.22 0.02 1 12 4 4 PHE HA H 4.73 0.02 2 13 4 4 PHE HB2 H 3.03 0.02 2 14 4 4 PHE HB3 H 3.17 0.02 2 15 4 4 PHE HD1 H 7.38 0.02 1 16 4 4 PHE HD2 H 7.38 0.02 1 17 4 4 PHE HE1 H 7.26 0.02 1 18 4 4 PHE HE2 H 7.26 0.02 1 19 4 4 PHE N N 121.4 0.02 1 20 5 5 CYS H H 7.98 0.02 1 21 5 5 CYS HA H 4.52 0.02 1 22 5 5 CYS HB2 H 2.8 0.02 2 23 5 5 CYS HB3 H 3.05 0.02 2 24 5 5 CYS N N 118.7 0.02 1 25 6 6 LYS H H 8.69 0.02 1 26 6 6 LYS HA H 4.34 0.02 1 27 6 6 LYS HB2 H 1.75 0.02 2 28 6 6 LYS HB3 H 2.14 0.02 2 29 6 6 LYS HG2 H 1.46 0.02 2 30 6 6 LYS HG3 H 1.56 0.02 2 31 6 6 LYS HD2 H 1.6 0.02 1 32 6 6 LYS HD3 H 1.6 0.02 1 33 6 6 LYS HE2 H 2.99 0.02 1 34 6 6 LYS HE3 H 2.99 0.02 1 35 6 6 LYS N N 119.5 0.02 1 36 7 7 ALA H H 8.43 0.02 1 37 7 7 ALA HA H 4.07 0.02 1 38 7 7 ALA HB H 1.45 0.02 1 39 7 7 ALA N N 126.3 0.02 1 40 8 8 ASP H H 8.16 0.02 1 41 8 8 ASP HA H 4.1 0.02 1 42 8 8 ASP HB2 H 2.54 0.02 2 43 8 8 ASP HB3 H 2.73 0.02 2 44 8 8 ASP N N 117.6 0.02 1 45 9 9 GLU H H 9.21 0.02 1 46 9 9 GLU HA H 3.8 0.02 1 47 9 9 GLU HB2 H 2.27 0.02 2 48 9 9 GLU HB3 H 2.3 0.02 2 49 9 9 GLU HG2 H 2.57 0.02 1 50 9 9 GLU HG3 H 2.57 0.02 1 51 9 9 GLU N N 111.9 0.02 1 52 10 10 LYS H H 7.5 0.02 1 53 10 10 LYS HA H 4.7 0.02 1 54 10 10 LYS HB2 H 1.76 0.02 2 55 10 10 LYS HB3 H 2.04 0.02 2 56 10 10 LYS HG2 H 1.48 0.02 2 57 10 10 LYS HG3 H 1.56 0.02 2 58 10 10 LYS HE2 H 3.05 0.02 1 59 10 10 LYS HE3 H 3.05 0.02 1 60 10 10 LYS N N 119.3 0.02 1 61 11 11 HYP HA H 4.61 0.02 1 62 11 11 HYP HB2 H 2 0.02 2 63 11 11 HYP HB3 H 2.39 0.02 2 64 11 11 HYP HG H 5.18 0.02 1 65 11 11 HYP HD22 H 3.8 0.02 2 66 11 11 HYP HD23 H 3.89 0.02 2 67 12 12 CYS H H 8.29 0.02 1 68 12 12 CYS HA H 4.8 0.02 1 69 12 12 CYS HB2 H 3.1 0.02 2 70 12 12 CYS HB3 H 3.16 0.02 2 71 12 12 CYS N N 124.3 0.02 1 72 13 13 GLU H H 8.77 0.02 1 73 13 13 GLU HA H 4.16 0.02 1 74 13 13 GLU HB2 H 1.44 0.02 2 75 13 13 GLU HB3 H 1.62 0.02 2 76 13 13 GLU HG2 H 1.75 0.02 2 77 13 13 GLU HG3 H 1.95 0.02 2 78 13 13 GLU N N 117.6 0.02 1 79 14 14 TYR H H 7.91 0.02 2 80 14 14 TYR HA H 4.82 0.02 1 81 14 14 TYR HB2 H 2.55 0.02 2 82 14 14 TYR HB3 H 3.39 0.02 2 83 14 14 TYR HD1 H 6.8 0.02 1 84 14 14 TYR HD2 H 6.8 0.02 1 85 14 14 TYR HE1 H 7.23 0.02 1 86 14 14 TYR HE2 H 7.23 0.02 1 87 14 14 TYR N N 117.9 0.02 1 88 15 15 HIS H H 8.52 0.02 1 89 15 15 HIS HA H 4.5 0.02 1 90 15 15 HIS HB2 H 3.09 0.02 2 91 15 15 HIS HB3 H 3.31 0.02 2 92 15 15 HIS HD1 H 7.14 0.02 1 93 15 15 HIS HE2 H 7.79 0.02 1 94 15 15 HIS N N 122.2 0.02 1 95 16 16 ALA H H 8.38 0.02 1 96 16 16 ALA HA H 4.21 0.02 1 97 16 16 ALA HB H 1.46 0.02 1 98 16 16 ALA N N 117.2 0.02 1 99 17 17 ASP H H 7.88 0.02 1 100 17 17 ASP HA H 4.45 0.02 1 101 17 17 ASP HB2 H 2.71 0.02 2 102 17 17 ASP HB3 H 3.19 0.02 2 103 17 17 ASP N N 116.1 0.02 1 104 18 18 CYS H H 7.93 0.02 1 105 18 18 CYS HA H 4.89 0.02 1 106 18 18 CYS HB2 H 2.51 0.02 2 107 18 18 CYS HB3 H 3.11 0.02 2 108 18 18 CYS N N 117.3 0.02 1 109 19 19 CYS H H 9.23 0.02 1 110 19 19 CYS HA H 4.5 0.02 1 111 19 19 CYS HB2 H 2.59 0.02 2 112 19 19 CYS HB3 H 3.14 0.02 2 113 19 19 CYS N N 121.7 0.02 1 114 20 20 ASN H H 8.58 0.02 1 115 20 20 ASN HA H 5.03 0.02 1 116 20 20 ASN HB2 H 2.53 0.02 2 117 20 20 ASN HB3 H 2.96 0.02 2 118 20 20 ASN HD21 H 6.59 0.02 1 119 20 20 ASN HD22 H 9.07 0.02 1 120 20 20 ASN N N 118.6 0.02 1 121 21 21 CYS H H 8.12 0.02 1 122 21 21 CYS HA H 5.23 0.02 1 123 21 21 CYS HB2 H 2.6 0.02 2 124 21 21 CYS HB3 H 3.06 0.02 2 125 21 21 CYS N N 118.8 0.02 1 126 22 22 CYS H H 12.03 0.02 1 127 22 22 CYS HA H 5.05 0.02 1 128 22 22 CYS HB2 H 2.57 0.02 2 129 22 22 CYS HB3 H 2.76 0.02 2 130 23 23 LEU H H 8.76 0.02 1 131 23 23 LEU HA H 4.69 0.02 1 132 23 23 LEU HB2 H 1.6 0.02 1 133 23 23 LEU HB3 H 1.6 0.02 1 134 23 23 LEU HG H 1.45 0.02 1 135 23 23 LEU HD1 H 0.82 0.02 2 136 23 23 LEU HD2 H 1.07 0.02 2 137 23 23 LEU N N 131.4 0.02 1 138 24 24 SER H H 8.92 0.02 1 139 24 24 SER HA H 3.88 0.02 1 140 24 24 SER HB2 H 4.09 0.02 1 141 24 24 SER HB3 H 4.09 0.02 1 142 24 24 SER N N 103.4 0.02 1 143 25 25 GLY H H 7.59 0.02 1 144 25 25 GLY HA2 H 3.78 0.02 2 145 25 25 GLY HA3 H 4.08 0.02 2 146 25 25 GLY N N 103.4 0.02 1 147 26 26 ILE H H 7.52 0.02 1 148 26 26 ILE HA H 4.73 0.02 1 149 26 26 ILE HB H 1.61 0.02 1 150 26 26 ILE HG12 H 1.07 0.02 2 151 26 26 ILE HG13 H 1.37 0.02 2 152 26 26 ILE HG2 H 0.81 0.02 1 153 26 26 ILE HD1 H 0.75 0.02 1 154 26 26 ILE N N 121.3 0.02 1 155 27 27 CYS H H 8.97 0.02 1 156 27 27 CYS HA H 5.61 0.02 1 157 27 27 CYS HB2 H 3 0.02 2 158 27 27 CYS HB3 H 3.7 0.02 2 159 27 27 CYS N N 125.5 0.02 1 160 28 28 ALA H H 10.34 0.02 1 161 28 28 ALA HA H 4.62 0.02 1 162 28 28 ALA HB H 1.38 0.02 1 163 28 28 ALA N N 130 0.02 1 164 29 29 HYP HA H 4.49 0.02 1 165 29 29 HYP HB2 H 1.82 0.02 2 166 29 29 HYP HB3 H 2.29 0.02 2 167 29 29 HYP HD22 H 3.64 0.02 2 168 29 29 HYP HD23 H 3.79 0.02 2 169 30 30 SER H H 8.47 0.02 1 170 30 30 SER HA H 4.3 0.02 1 171 30 30 SER HB2 H 3.76 0.02 2 172 30 30 SER HB3 H 3.89 0.02 2 173 30 30 SER N N 118.6 0.02 1 174 31 31 THR H H 8.02 0.02 1 175 31 31 THR HA H 4.3 0.02 1 176 31 31 THR HB H 4.26 0.02 1 177 31 31 THR HG2 H 1.15 0.02 1 178 31 31 THR N N 115.7 0.02 1 179 32 32 ASN H H 8.27 0.02 1 180 32 32 ASN HA H 4.58 0.02 1 181 32 32 ASN HB2 H 2.61 0.02 2 182 32 32 ASN HB3 H 2.79 0.02 2 183 32 32 ASN HD21 H 6.78 0.02 1 184 32 32 ASN HD22 H 7.41 0.02 2 185 32 32 ASN N N 119.2 0.02 1 186 33 33 TRP H H 7.94 0.02 1 187 33 33 TRP HA H 4.62 0.02 1 188 33 33 TRP HB2 H 3.26 0.02 1 189 33 33 TRP HB3 H 3.26 0.02 1 190 33 33 TRP HD1 H 7.22 0.02 1 191 33 33 TRP HE1 H 10.07 0.02 1 192 33 33 TRP HZ2 H 7.48 0.02 4 193 33 33 TRP HH2 H 7.15 0.02 1 194 33 33 TRP N N 120 0.02 1 195 34 34 ILE H H 7.63 0.02 1 196 34 34 ILE HA H 4 0.02 1 197 34 34 ILE HB H 1.73 0.02 1 198 34 34 ILE HG12 H 0.76 0.02 2 199 34 34 ILE HG13 H 0.98 0.02 2 200 34 34 ILE HG2 H 1.22 0.02 1 201 34 34 ILE HD1 H 1.16 0.02 1 202 34 34 ILE N N 119.7 0.02 1 203 35 35 LEU H H 7.71 0.02 1 204 35 35 LEU HA H 4.71 0.02 1 205 35 35 LEU HB2 H 1.47 0.02 1 206 35 35 LEU HB3 H 1.47 0.02 1 207 35 35 LEU HD1 H 0.89 0.02 2 208 35 35 LEU HD2 H 0.89 0.02 2 209 35 35 LEU N N 124.3 0.02 1 210 36 36 PRO HA H 4.41 0.02 1 211 36 36 PRO HB2 H 1.92 0.02 2 212 36 36 PRO HB3 H 2.29 0.02 2 213 36 36 PRO HD2 H 3.63 0.02 2 214 36 36 PRO HD3 H 3.77 0.02 2 215 37 37 GLY H H 8.43 0.02 1 216 37 37 GLY HA2 H 3.86 0.02 2 217 37 37 GLY HA3 H 4.15 0.02 2 218 37 37 GLY N N 108.9 0.02 1 219 38 38 CYS H H 8.13 0.02 1 220 38 38 CYS HA H 4.43 0.02 1 221 38 38 CYS HB2 H 2.03 0.02 2 222 38 38 CYS HB3 H 2.26 0.02 2 223 39 39 SER H H 8.36 0.02 1 224 39 39 SER HA H 4.52 0.02 1 225 39 39 SER HB2 H 3.73 0.02 1 226 39 39 SER HB3 H 3.73 0.02 1 227 39 39 SER N N 119 0.02 1 228 40 40 THR H H 8.26 0.02 1 229 40 40 THR HA H 4.61 0.02 1 230 40 40 THR HB H 4.33 0.02 1 231 40 40 THR HG2 H 1.23 0.02 1 232 40 40 THR N N 114.6 0.02 1 233 41 41 SER H H 8.46 0.02 1 234 41 41 SER HA H 4.43 0.02 1 235 41 41 SER HB2 H 3.83 0.02 2 236 41 41 SER HB3 H 3.89 0.02 2 237 41 41 SER N N 117.6 0.02 1 238 42 42 SER H H 8.25 0.02 1 239 42 42 SER HA H 4.75 0.02 1 240 42 42 SER HB2 H 3.73 0.02 1 241 42 42 SER HB3 H 3.73 0.02 1 242 42 42 SER N N 117.7 0.02 1 243 43 43 PHE H H 8 0.02 1 244 43 43 PHE HA H 4.5 0.02 1 245 43 43 PHE HB2 H 2.84 0.02 2 246 43 43 PHE HB3 H 3 0.02 2 247 43 43 PHE HD1 H 7.11 0.02 1 248 43 43 PHE HD2 H 7.11 0.02 1 249 43 43 PHE HE1 H 7.31 0.02 1 250 43 43 PHE HE2 H 7.31 0.02 1 251 43 43 PHE N N 120 0.02 1 252 44 44 PHE H H 7.9 0.02 1 253 44 44 PHE HA H 4.6 0.02 1 254 44 44 PHE HB2 H 2.88 0.02 2 255 44 44 PHE HB3 H 3.01 0.02 2 256 44 44 PHE HD1 H 7.2 0.02 1 257 44 44 PHE HD2 H 7.2 0.02 1 258 44 44 PHE HE1 H 7.34 0.02 1 259 44 44 PHE HE2 H 7.34 0.02 1 260 44 44 PHE N N 122 0.02 1 261 45 45 LYS H H 8.26 0.02 1 262 45 45 LYS HA H 4.28 0.02 1 263 45 45 LYS HB2 H 1.56 0.02 2 264 45 45 LYS HB3 H 1.73 0.02 2 265 45 45 LYS HG2 H 1.35 0.02 1 266 45 45 LYS HG3 H 1.35 0.02 1 267 45 45 LYS HE2 H 2.97 0.02 1 268 45 45 LYS HE3 H 2.97 0.02 1 269 45 45 LYS N N 116.1 0.02 1 270 46 46 ILE H H 7.83 0.02 1 271 46 46 ILE HA H 4.08 0.02 1 272 46 46 ILE HB H 1.81 0.02 1 273 46 46 ILE HG12 H 1.08 0.02 1 274 46 46 ILE HG13 H 1.08 0.02 1 275 46 46 ILE HG2 H 0.86 0.02 1 276 46 46 ILE N N 127.1 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D DQF-COSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name iota-RXIA _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 3 SER H 3 SER HA 7.7 . . 0.1 2 3JHNHA 4 PHE H 4 PHE HA 7.3 . . 0.1 3 3JHNHA 5 CYS H 5 CYS HA 6.5 . . 0.1 4 3JHNHA 6 LYS H 6 LYS HA 6.0 . . 0.1 5 3JHNHA 7 ALA H 7 ALA HA 6.9 . . 0.1 6 3JHNHA 8 ASP H 8 ASP HA 7.3 . . 0.1 7 3JHNHA 10 LYS H 10 LYS HA 6.5 . . 0.1 8 3JHNHA 12 CYS H 12 CYS HA 7.6 . . 0.1 9 3JHNHA 13 GLU H 13 GLU HA 7.8 . . 0.1 10 3JHNHA 14 TYR H 14 TYR HA 7.1 . . 0.1 11 3JHNHA 16 ALA H 16 ALA HA 7.3 . . 0.1 12 3JHNHA 17 ASP H 17 ASP HA 7.0 . . 0.1 13 3JHNHA 18 CYS H 18 CYS HA 9.3 . . 0.1 14 3JHNHA 19 CYS H 19 CYS HA 6.9 . . 0.1 15 3JHNHA 20 ASN H 20 ASN HA 9.7 . . 0.1 16 3JHNHA 21 CYS H 21 CYS HA 8.9 . . 0.1 17 3JHNHA 23 LEU H 23 LEU HA 10.0 . . 0.1 18 3JHNHA 24 SER H 24 SER HA 8.3 . . 0.1 19 3JHNHA 26 ILE H 26 ILE HA 7.6 . . 0.1 20 3JHNHA 28 ALA H 28 ALA HA 10.5 . . 0.1 21 3JHNHA 30 SER H 30 SER HA 7.1 . . 0.1 22 3JHNHA 31 THR H 31 THR HA 8.9 . . 0.1 23 3JHNHA 32 ASN H 32 ASN HA 9.2 . . 0.1 24 3JHNHA 33 TRP H 33 TRP HA 8.8 . . 0.1 25 3JHNHA 34 ILE H 34 ILE HA 7.6 . . 0.1 26 3JHNHA 35 LEU H 35 LEU HA 7.4 . . 0.1 27 3JHNHA 38 CYS H 38 CYS HA 6.9 . . 0.1 28 3JHNHA 40 THR H 40 THR HA 7.9 . . 0.1 29 3JHNHA 41 SER H 41 SER HA 7.8 . . 0.1 30 3JHNHA 42 SER H 42 SER HA 6.5 . . 0.1 31 3JHNHA 44 PHE H 44 PHE HA 8.0 . . 0.1 32 3JHNHA 45 LYS H 45 LYS HA 8.3 . . 0.1 33 3JHNHA 46 ILE H 46 ILE HA 7.9 . . 0.1 stop_ save_