data_4601 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the channel-former Zervamicin IIB (peptaibol antibiotic) ; _BMRB_accession_number 4601 _BMRB_flat_file_name bmr4601.str _Entry_type original _Submission_date 2000-05-05 _Accession_date 2000-09-07 _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 Balashova T. A. . 2 Shenkarev Z. O. . 3 Tagaev A. A. . 4 Ovchinnikova T. V. . 5 Raap J. . . 6 Arseniev A. 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" 100 "13C chemical shifts" 79 "15N chemical shifts" 16 "coupling constants" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' 2003-01-06 update author 'update of chemical shifts and coupling constants' 2001-02-15 original author 'original release' 2008-03-24 original author . stop_ _Original_release_date 2015-08-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of the Channel-Former Zervamicin IIB in Isotropic Solvents ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20145059 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Balashova T. A. . 2 Shenkarev Z. O. . 3 Tagaev A. A. . 4 Ovchinnikova T. V. . 5 Raap J. . . 6 Arseniev A. S. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 333 _Page_last 336 _Year 2000 _Details . loop_ _Keyword NMR antibiotic 'bent helix' 'channel former' peptaibol zervamicin stop_ save_ ################################## # Molecular system description # ################################## save_system_Zervamicin_IIB _Saveframe_category molecular_system _Mol_system_name 'Zervamicin IIB' _Abbreviation_common 'Zervamicin IIB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Zervamicin IIB' $Zervamicin_IIB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Zervamicin_IIB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Zervamicin IIB' _Abbreviation_common 'Zervamicin IIB' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; XWIQXITXLXXQXXXPX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ACE 2 3 TRP 3 4 ILE 4 5 GLN 5 6 DIV 6 7 ILE 7 8 THR 8 9 AIB 9 10 LEU 10 11 AIB 11 12 HYP 12 13 GLN 13 14 AIB 14 15 HYP 15 16 AIB 16 17 PRO 17 18 PHL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DIV _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ISOVALINE _BMRB_code DIV _PDB_code DIV _Standard_residue_derivative . _Molecular_mass 117.146 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB1 CB1 C . 0 . ? CG1 CG1 C . 0 . ? CB2 CB2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HG11 HG11 H . 0 . ? HG12 HG12 H . 0 . ? HG13 HG13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 H . 0 . ? HXT HXT 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 N H2 ? ? SING CA CB1 ? ? SING CA CB2 ? ? SING CA C ? ? SING CB1 CG1 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CG1 HG11 ? ? SING CG1 HG12 ? ? SING CG1 HG13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code AIB _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 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 N H2 ? ? SING CA C ? ? SING CA CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? stop_ save_ save_chem_comp_PHL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-PHENYLALANINOL _BMRB_code PHL _PDB_code PHL _Standard_residue_derivative . _Molecular_mass 151.206 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HO HO H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ 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 N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? SING C O ? ? SING C HC1 ? ? SING C HC2 ? ? SING O HO ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? stop_ save_ save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT 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 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Zervamicin_IIB 'Emericellopsis salmosynnemata' 118885 Eukaryota Fungi Emericellopsis salmosynnemata 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 $Zervamicin_IIB 'purified from the natural source' 'Emericellopsis salmosynnemata' Emericellopsis salmosynnemata '336 IMI 58330' . 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 $Zervamicin_IIB 10 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Zervamicin_IIB 3 mM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'Structure solution' stop_ _Details 'guntert, mumenthaler' save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version 3.1 loop_ _Task refinement stop_ _Details 'insight II/95' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 . n/a pressure 1 . atm temperature 303 . K 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 MeOH H 1 'methyl protons' ppm 3.30 internal direct . internal . 1.0 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 'Zervamicin IIB' _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 ACE H1 H 2.09 0.003 1 2 . 1 ACE H2 H 2.09 0.003 1 3 . 1 ACE H3 H 2.09 0.003 1 4 . 1 ACE C2 C 23.87 0.1 1 5 . 1 ACE C1 C 176.04 0.1 1 6 . 2 TRP HA H 4.47 0.003 1 7 . 2 TRP CA C 59.36 0.1 1 8 . 2 TRP C C 177.09 0.1 1 9 . 2 TRP N N 125.94 0.1 1 10 . 2 TRP H H 8.19 0.003 1 11 . 2 TRP HB2 H 3.24 0.002 2 12 . 2 TRP HB3 H 3.27 0.002 2 13 . 2 TRP CB C 28.97 0.1 1 14 . 2 TRP HD1 H 7.24 0.002 1 15 . 2 TRP CD1 C 125.82 0.1 1 16 . 2 TRP HE3 H 7.49 0.001 1 17 . 2 TRP CE3 C 120.33 0.1 1 18 . 2 TRP HZ3 H 6.98 0.001 1 19 . 2 TRP CZ3 C 120.65 0.1 1 20 . 2 TRP HE1 H 10.41 0.002 1 21 . 2 TRP HH2 H 7.08 0.001 1 22 . 2 TRP CH2 C 123.72 0.001 1 23 . 2 TRP HZ2 H 7.32 0.001 1 24 . 2 TRP CZ2 C 113.70 0.1 1 25 . 2 TRP NE1 N 127.66 0.1 1 26 . 3 ILE H H 7.92 0.002 1 27 . 3 ILE CA C 63.35 0.1 1 28 . 3 ILE C C 177.54 0.1 1 29 . 3 ILE N N 117.34 0.1 1 30 . 3 ILE HA H 3.69 0.002 1 31 . 3 ILE HB H 1.67 0.002 1 32 . 3 ILE CB C 37.56 0.1 1 33 . 3 ILE HG12 H 0.92 0.000 2 34 . 3 ILE HG13 H 1.23 0.000 2 35 . 3 ILE CG1 C 28.28 0.1 1 36 . 3 ILE HG2 H 0.81 0.003 1 37 . 3 ILE CG2 C 17.03 0.1 1 38 . 3 ILE HD1 H 0.82 0.003 1 39 . 3 ILE CD1 C 12.37 0.1 1 40 . 4 GLN H H 8.20 0.002 1 41 . 4 GLN HA H 3.91 0.002 1 42 . 4 GLN CA C 60.30 0.1 1 43 . 4 GLN C C 176.11 0.1 1 44 . 4 GLN N N 121.92 0.1 1 45 . 4 GLN HB2 H 2.22 0.010 1 46 . 4 GLN HB3 H 1.98 0.007 1 47 . 4 GLN CB C 27.91 0.1 1 48 . 4 GLN HG2 H 2.30 0.012 2 49 . 4 GLN HG3 H 2.48 0.012 2 50 . 4 GLN CG C 34.42 0.1 1 51 . 4 GLN CD C 178.80 0.1 1 52 . 4 GLN HE21 H 7.58 0.012 1 53 . 4 GLN HE22 H 6.87 0.012 1 54 . 4 GLN NE2 N 107.21 0.1 1 55 . 5 DIV H H 7.97 0.002 1 56 . 5 DIV HB12 H 1.70 0.006 2 57 . 5 DIV HB13 H 2.27 0.007 2 58 . 5 DIV CB1 C 27.91 0.1 1 59 . 5 DIV C C 179.59 0.1 1 60 . 5 DIV N N 124.92 0.1 1 61 . 5 DIV HB2 H 1.44 0.002 1 62 . 5 DIV CB2 C 24.39 0.002 1 63 . 5 DIV HG H 0.78 0.001 1 64 . 5 DIV CG C 8.91 0.1 1 65 . 6 ILE H H 7.82 0.001 1 66 . 6 ILE N N 112.85 0.1 1 67 . 6 ILE HA H 3.83 0.002 1 68 . 6 ILE CA C 63.82 0.1 1 69 . 6 ILE C C 177.24 0.1 1 70 . 6 ILE HB H 1.87 0.003 1 71 . 6 ILE CB C 37.91 0.1 1 72 . 6 ILE HG2 H 0.90 0.002 1 73 . 6 ILE CG2 C 17.38 0.1 1 74 . 6 ILE HG12 H 1.32 0.001 2 75 . 6 ILE HG13 H 1.58 0.000 2 76 . 6 ILE CG1 C 28.45 0.1 1 77 . 6 ILE HD1 H 0.85 0.006 1 78 . 6 ILE CD1 C 12.47 0.1 1 79 . 7 THR H H 7.81 0.001 1 80 . 7 THR HA H 3.77 0.003 1 81 . 7 THR CA C 67.76 0.1 1 82 . 7 THR C C 174.99 0.1 1 83 . 7 THR N N 116.22 0.1 1 84 . 7 THR HB H 4.25 0.002 1 85 . 7 THR CB C 68.62 0.1 1 86 . 7 THR HG2 H 1.22 0.003 1 87 . 7 THR CG2 C 21.09 0.1 1 88 . 7 THR HG1 H 5.16 0.001 1 89 . 8 AIB H H 7.79 0.002 1 90 . 8 AIB C C 179.06 0.1 1 91 . 8 AIB N N 128.08 0.1 1 92 . 8 AIB HB1 H 1.50 0.001 1 93 . 8 AIB CB2 C 24.52 0.1 1 94 . 8 AIB HB2 H 1.53 0.003 1 95 . 8 AIB CB1 C 27.71 0.1 1 96 . 9 LEU H H 7.44 0.007 1 97 . 9 LEU N N 112.58 0.1 1 98 . 9 LEU HA H 4.22 0.003 1 99 . 9 LEU CA C 55.85 0.1 1 100 . 9 LEU C C 176.79 0.1 1 101 . 9 LEU HG H 1.87 0.004 1 102 . 9 LEU CG C 26.97 0.1 1 103 . 9 LEU HB2 H 1.81 0.003 1 104 . 9 LEU HB3 H 1.59 0.009 1 105 . 9 LEU CB C 43.15 0.1 1 106 . 9 LEU HD1 H 0.86 0.002 2 107 . 9 LEU CD1 C 22.59 0.1 2 108 . 9 LEU HD2 H 0.89 0.002 2 109 . 9 LEU CD2 C 24.70 0.1 2 110 . 10 AIB H H 8.13 0.002 1 111 . 10 AIB N N 132.08 0.1 1 112 . 10 AIB C C 177.53 0.1 1 113 . 10 AIB HB1 H 1.63 0.003 1 114 . 10 AIB CB1 C 25.26 0.1 1 115 . 10 AIB HB2 H 1.53 0.002 1 116 . 10 AIB CB2 C 27.65 0.1 1 117 . 11 HYP HA H 4.60 0.002 1 118 . 11 HYP CA C 64.20 0.1 1 119 . 11 HYP C C 176.49 0.1 1 120 . 11 HYP HB2 H 1.92 0.001 1 121 . 11 HYP HB3 H 2.36 0.002 1 122 . 11 HYP CB C 39.39 0.1 1 123 . 11 HYP HG H 4.45 0.002 1 124 . 11 HYP CG C 72.75 0.1 1 125 . 11 HYP HD1 H 5.65 0.003 1 126 . 11 HYP HD22 H 3.58 0.002 1 127 . 11 HYP HD23 H 4.08 0.002 1 128 . 11 HYP CD C 59.88 0.1 1 129 . 12 GLN H H 8.27 0.002 1 130 . 12 GLN N N 110.98 0.1 1 131 . 12 GLN HA H 4.35 0.003 1 132 . 12 GLN CA C 55.66 0.1 1 133 . 12 GLN C C 175.10 0.1 1 134 . 12 GLN HB2 H 2.10 0.003 1 135 . 12 GLN HB3 H 2.36 0.005 1 136 . 12 GLN CB C 29.13 0.1 1 137 . 12 GLN HG2 H 2.34 0.005 2 138 . 12 GLN CG C 34.07 0.1 1 139 . 12 GLN CD C 178.59 0.1 1 140 . 12 GLN HE21 H 7.48 0.01 1 141 . 12 GLN HE22 H 6.71 0.01 1 142 . 12 GLN NE2 N 106.59 0.1 1 143 . 13 AIB H H 7.88 0.002 1 144 . 13 AIB N N 131.45 0.1 1 145 . 13 AIB C C 176.23 0.1 1 146 . 13 AIB HB2 H 1.51 0.002 1 147 . 13 AIB CB2 C 28.93 0.1 1 148 . 13 AIB HB1 H 1.63 0.001 1 149 . 13 AIB CB1 C 26.05 0.1 1 150 . 14 HYP HA H 4.75 0.006 1 151 . 14 HYP CA C 63.63 0.1 1 152 . 14 HYP C C 176.20 0.1 1 153 . 14 HYP HB2 H 1.87 0.001 1 154 . 14 HYP HB3 H 2.34 0.001 1 155 . 14 HYP CB C 39.70 0.1 1 156 . 14 HYP HG H 4.41 0.002 1 157 . 14 HYP CG C 72.66 0.1 1 158 . 14 HYP HD1 H 5.59 0.003 1 159 . 14 HYP HD22 H 3.51 0.002 1 160 . 14 HYP HD23 H 3.87 0.002 1 161 . 14 HYP CD C 59.59 0.1 1 162 . 15 AIB H H 8.17 0.002 1 163 . 15 AIB C C 176.40 0.1 1 164 . 15 AIB N N 127.74 0.1 1 165 . 15 AIB HB2 H 1.45 0.001 1 166 . 15 AIB CB2 C 27.34 0.1 1 167 . 15 AIB HB1 H 1.54 0.002 1 168 . 15 AIB CB1 C 25.44 0.1 1 169 . 16 PRO HA H 4.31 0.002 1 170 . 16 PRO CA C 65.26 0.1 1 171 . 16 PRO C C 175.59 0.1 1 172 . 16 PRO CG C 27.66 0.1 1 173 . 16 PRO HG2 H 1.69 0.002 2 174 . 16 PRO HB3 H 2.01 0.001 1 175 . 16 PRO HB2 H 1.26 0.004 1 176 . 16 PRO CB C 31.10 0.1 1 177 . 16 PRO HD3 H 3.71 0.005 1 178 . 16 PRO HD2 H 3.84 0.008 1 179 . 16 PRO CD C 51.05 0.1 1 180 . 17 PHL H H 7.54 0.002 1 181 . 17 PHL N N 117.98 0.1 1 182 . 17 PHL HA H 4.14 0.005 1 183 . 17 PHL CA C 55.95 0.1 1 184 . 17 PHL HB2 H 2.75 0.004 1 185 . 17 PHL HB3 H 2.98 0.008 1 186 . 17 PHL CB C 38.92 0.1 1 187 . 17 PHL H1 H 3.62 0.004 2 188 . 17 PHL H2 H 3.62 0.008 2 189 . 17 PHL C C 66.61 0.1 1 190 . 17 PHL HD H 7.28 0.004 3 191 . 17 PHL CD C 131.88 0.1 2 192 . 17 PHL HE H 7.28 0.008 3 193 . 17 PHL CE C 130.26 0.1 2 194 . 17 PHL HZ H 7.14 0.004 1 195 . 17 PHL CZ C 128.33 0.1 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Zervamicin IIB' _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 2 TRP H 2 TRP HA 4.3 . . 0.25 2 3JHNHA 3 ILE H 3 ILE HA 5.0 . . 0.25 3 3JHNHA 4 GLN H 4 GLN HA 5.7 . . 0.25 4 3JHNHA 6 ILE H 6 ILE HA 5.5 . . 0.25 5 3JHNHA 7 THR H 7 THR HA 5.3 . . 0.25 6 3JHNHA 9 LEU H 9 LEU HA 7.8 . . 0.25 7 3JHNHA 12 GLN H 12 GLN HA 9.0 . . 0.25 8 3JHNHA 17 PHL H 17 PHL HA 9.6 . . 0.25 9 3JHAHB2 2 TRP HA 2 TRP HB2 6.2 . . 0.25 10 3JHAHB3 2 TRP HA 2 TRP HB3 6.8 . . 0.25 11 3JHAHB 3 ILE HA 3 ILE HB 8.5 . . 0.25 12 3JHAHB2 4 GLN HA 4 GLN HB2 10.0 . . 0.25 13 3JHAHB3 4 GLN HA 4 GLN HB3 5.0 . . 0.25 14 3JHAHB 6 ILE HA 6 ILE HB 7.6 . . 0.25 15 3JHAHB 7 THR HA 7 THR HB 8.2 . . 0.25 16 3JHAHB2 9 LEU HA 9 LEU HB2 10.8 . . 0.25 17 3JHAHB3 9 LEU HA 9 LEU HB3 4.0 . . 0.25 18 3JHAHB2 12 GLN HA 12 GLN HB2 11.4 . . 0.25 19 3JHAHB3 12 GLN HA 12 GLN HB3 3.2 . . 0.25 20 3JHAHB2 17 PHL HA 17 PHL HB2 10.8 . . 0.25 21 3JHAHB3 17 PHL HA 17 PHL HB3 5.0 . . 0.25 22 3JNHB2 4 GLN N 4 GLN HB2 0.0 . . 1.00 23 3JNHB3 4 GLN N 4 GLN HB3 4.0 . . 1.00 24 3JNHB2 9 LEU N 9 LEU HB2 2.2 . . 1.00 25 3JNHB3 9 LEU N 9 LEU HB3 3.9 . . 1.00 26 3JNHB2 12 GLN N 12 GLN HB2 1.9 . . 1.00 27 3JNHB3 12 GLN N 12 GLN HB3 5.9 . . 1.00 28 3JNHB2 17 PHL N 17 PHL HB2 1.8 . . 1.00 29 3JNHB3 17 PHL N 17 PHL HB3 4.8 . . 1.00 30 1JNC' 2 TRP N 2 TRP C1 13.1 . . 1.00 31 1JNC' 3 ILE N 2 TRP C 14.6 . . 1.00 32 1JNC' 4 GLN N 3 ILE C 14.9 . . 1.00 33 1JNC' 5 DIV N 4 GLN C 15.0 . . 1.00 34 1JNC' 6 ILE N 5 DIV C 14.6 . . 1.00 35 1JNC' 7 THR N 6 ILE C 15.1 . . 1.00 36 1JNC' 8 AIB N 7 THR C 14.7 . . 1.00 37 1JNC' 9 LEU N 8 AIB C 15.2 . . 1.00 38 1JNC' 10 AIB N 9 LEU C 15.3 . . 1.00 39 1JNC' 12 GLN N 11 HYP C 15.5 . . 1.00 40 1JNC' 13 AIB N 12 GLN C 15.4 . . 1.00 41 1JNC' 15 AIB N 14 HYP C 15.6 . . 1.00 42 1JNC' 17 PHL N 16 PRO C 16.6 . . 1.00 43 3JNC' 5 DIV N 2 TRP C 0.43 . . 0.05 44 3JNC' 6 ILE N 2 TRP C 0.46 . . 0.05 45 3JNC' 7 THR N 3 ILE C 0.35 . . 0.05 46 3JNC' 8 AIB N 4 GLN C 0.59 . . 0.05 47 3JNC' 9 LEU N 5 DIV C 0.26 . . 0.05 48 3JNC' 10 AIB N 6 ILE C 0.43 . . 0.05 49 3JNC' 12 GLN N 9 LEU C 0.38 . . 0.05 50 3JNC' 13 AIB N 9 LEU C 0.08 . . 0.05 51 3JNC' 13 AIB N 10 AIB C 0.09 . . 0.05 52 3JNC' 15 AIB N 12 GLN C 0.30 . . 0.05 53 3JNC' 17 PHL N 14 HYP C 0.46 . . 0.05 54 2JNC' 9 LEU N 9 LEU C 4.80 . . 0.05 55 2JNC' 8 AIB N 8 AIB C 0.47 . . 0.05 56 2JNC' 13 AIB N 13 AIB C 0.41 . . 0.05 57 2JNC' 5 DIV N 5 DIV C 0.33 . . 0.05 58 2JNC' 10 AIB N 10 AIB C 0.49 . . 0.05 59 2JNC' 12 GLN N 12 GLN C 0.17 . . 0.05 stop_ save_