data_4993 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of Zervamicin IIB bound to DPC micelles. ; _BMRB_accession_number 4993 _BMRB_flat_file_name bmr4993.str _Entry_type original _Submission_date 2001-04-20 _Accession_date 2001-04-20 _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 Shenkarev Zakhar O. . 2 Balashova Tamara A. . 3 Efremov Roman G. . 4 Yakimenko Zoya A. . 5 Ovchinnikova Tatyana V. . 6 Raap Jan . . 7 Arseniev Alexander 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" 113 "13C chemical shifts" 56 "15N chemical shifts" 16 "coupling constants" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-29 update author 'Updating chemical shifts' 2008-07-17 update BMRB 'Updating non-standard residues' 2008-03-24 update BMRB . 2002-04-04 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4601 'Solution structure of the channel-former Zervamicin IIB (peptaibol antibiotic)' 4604 'NMR Structure of the Peptaibol Chrysospermin C Bound to DPC Micelles' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Spatial Structure of Zervamicin IIB bound to DPC Micelles: Implications for Voltage-gating' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21665736 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shenkarev Zakhar O. . 2 Balashova Tamara A. . 3 Efremov Roman G. . 4 Yakimenko Zoya A. . 5 Ovchinnikova Tatyana V. . 6 Raap Jan . . 7 Arseniev Alexander S. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 82 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 762 _Page_last 771 _Year 2002 _Details . loop_ _Keyword Antibiotic Peptaibol 'Channel-forming peptide' 'dodecylphosphocholine micelle' 'doxylstearate relaxation probe' stop_ save_ ################################## # Molecular system description # ################################## save_system_Zrv-IIB _Saveframe_category molecular_system _Mol_system_name 'Zervamicin IIB' _Abbreviation_common Zrv-IIB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Zervamicin IIB' $Zrv-IIB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function antibiotic channel-former stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Zrv-IIB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Zervamicin IIB' _Abbreviation_common Zrv-IIB _Molecular_mass 1838 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence XWIQXITXLXXQXXXPX loop_ _Residue_seq_code _Residue_label 1 ACE 2 TRP 3 ILE 4 GLN 5 DIV 6 ILE 7 THR 8 AIB 9 LEU 10 AIB 11 HYP 12 GLN 13 AIB 14 HYP 15 AIB 16 PRO 17 PHL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 11:53:59 2011 ; 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_DIV _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ISOVALINE _BMRB_code . _PDB_code DIV _Standard_residue_derivative . _Molecular_mass 117.146 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 11:55:43 2011 ; 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_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code . _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 11:57:50 2011 ; 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_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 Thu Jul 21 12:02:16 2011 ; 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_ save_chem_comp_PHL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-PHENYLALANINOL _BMRB_code . _PDB_code PHL _Standard_residue_derivative . _Molecular_mass 151.206 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 12:04:28 2011 ; 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Zrv-IIB 'Emericellopsis salmosynnemata' 118885 Eukaryota Fungi Emericellopsis salmosynnemata '336 IMI 58330' 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 $Zrv-IIB 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Zrv-IIB 1.8 mM . DPC 70 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 5.3 loop_ _Task aquisition processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 2.1 loop_ _Task assignment integration stop_ _Details . save_ save_Dyana _Saveframe_category software _Name Dyana _Version 1.5 loop_ _Task 'structure calculation' stop_ _Details . save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version 'INSIGHT II/95' loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Sample_1 save_ save_2D_1H-1H_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label $Sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 n/a temperature 303 1 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 H2O H 1 proton ppm 4.75 internal direct . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Ex-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 1 ACE CH3 C 22.504 0.000 1 2 1 1 ACE H1 H 2.222 0.000 1 3 1 1 ACE H2 H 2.222 0.000 1 4 1 1 ACE H3 H 2.222 0.000 1 5 2 2 TRP H H 8.781 0.000 1 6 2 2 TRP HA H 4.449 0.000 1 7 2 2 TRP HB2 H 3.295 0.000 2 8 2 2 TRP HB3 H 3.363 0.000 2 9 2 2 TRP HD1 H 7.553 0.000 1 10 2 2 TRP HE1 H 10.717 0.000 1 11 2 2 TRP HE3 H 7.497 0.000 1 12 2 2 TRP HZ2 H 7.544 0.000 1 13 2 2 TRP HZ3 H 6.994 0.000 1 14 2 2 TRP HH2 H 7.131 0.000 1 15 2 2 TRP CA C 57.467 0.000 1 16 2 2 TRP CB C 27.014 0.015 1 17 2 2 TRP CD1 C 124.607 0.000 1 18 2 2 TRP CE3 C 117.397 0.000 1 19 2 2 TRP CZ2 C 112.033 0.000 1 20 2 2 TRP CZ3 C 118.560 0.000 1 21 2 2 TRP CH2 C 125.619 0.000 1 22 2 2 TRP N N 128.321 0.000 1 23 2 2 TRP NE1 N 130.196 0.000 1 24 3 3 ILE H H 8.459 0.000 1 25 3 3 ILE HA H 3.835 0.000 1 26 3 3 ILE HB H 1.898 0.000 1 27 3 3 ILE HG12 H 1.178 0.000 2 28 3 3 ILE HG13 H 1.494 0.000 2 29 3 3 ILE HG2 H 0.920 0.000 1 30 3 3 ILE HD1 H 0.912 0.000 1 31 3 3 ILE CA C 61.577 0.000 1 32 3 3 ILE CB C 34.085 0.000 1 33 3 3 ILE CG1 C 26.385 0.000 1 34 3 3 ILE CG2 C 64.906 0.000 1 35 3 3 ILE CD1 C 14.981 0.000 1 36 3 3 ILE N N 118.242 0.000 1 37 4 4 GLN H H 8.195 0.000 1 38 4 4 GLN HA H 4.013 0.000 1 39 4 4 GLN HB2 H 2.242 0.000 2 40 4 4 GLN HB3 H 2.135 0.000 2 41 4 4 GLN HG2 H 2.516 0.000 1 42 4 4 GLN HG3 H 2.516 0.000 1 43 4 4 GLN HE21 H 7.601 0.000 2 44 4 4 GLN HE22 H 6.911 0.000 2 45 4 4 GLN CA C 57.517 0.000 1 46 4 4 GLN CB C 25.546 0.007 1 47 4 4 GLN CG C 31.713 0.000 1 48 4 4 GLN N N 116.367 0.000 1 49 4 4 GLN NE2 N 111.679 0.000 1 50 5 5 DIV H H 7.916 0.000 1 51 5 5 DIV HB11 H 2.327 0.000 2 52 5 5 DIV HB12 H 1.882 0.000 2 53 5 5 DIV CB1 C 25.641 0.000 1 54 5 5 DIV CB2 C 22.414 0.000 1 55 5 5 DIV CG1 C 62.186 0.000 1 56 5 5 DIV N N 126.524 0.000 1 57 5 5 DIV HB21 H 1.603 0.000 1 58 5 5 DIV HB22 H 1.603 0.000 1 59 5 5 DIV HB23 H 1.603 0.000 1 60 5 5 DIV HG11 H 0.899 0.000 1 61 5 5 DIV HG12 H 0.899 0.000 1 62 5 5 DIV HG13 H 0.899 0.000 1 63 6 6 ILE HA H 3.879 0.000 1 64 6 6 ILE HB H 2.084 0.000 1 65 6 6 ILE HG12 H 1.466 0.000 2 66 6 6 ILE HG13 H 1.931 0.000 2 67 6 6 ILE HG2 H 1.093 0.000 1 68 6 6 ILE HD1 H 1.029 0.000 1 69 6 6 ILE CA C 61.896 0.000 1 70 6 6 ILE CB C 35.444 0.000 1 71 6 6 ILE CG1 C 26.695 0.021 1 72 6 6 ILE CG2 C 15.543 0.000 1 73 6 6 ILE CD1 C 65.809 0.000 1 74 6 6 ILE N N 114.023 0.000 1 75 7 7 THR H H 8.209 0.000 1 76 7 7 THR HA H 3.845 0.000 1 77 7 7 THR HB H 4.387 0.000 1 78 7 7 THR HG2 H 1.338 0.000 1 79 7 7 THR CA C 65.423 0.000 1 80 7 7 THR CB C 66.065 0.000 1 81 7 7 THR CG2 C 18.812 0.000 1 82 7 7 THR N N 122.383 0.000 1 83 8 8 AIB H H 7.872 0.000 1 84 8 8 AIB CB1 C 26.858 0.000 1 85 8 8 AIB CB2 C 22.239 0.000 1 86 8 8 AIB N N 130.275 0.000 1 87 8 8 AIB HB11 H 1.658 0.000 2 88 8 8 AIB HB12 H 1.658 0.000 2 89 8 8 AIB HB13 H 1.658 0.000 2 90 8 8 AIB HB21 H 1.634 0.000 2 91 8 8 AIB HB22 H 1.634 0.000 2 92 8 8 AIB HB23 H 1.634 0.000 2 93 9 9 LEU H H 7.492 0.000 1 94 9 9 LEU HA H 4.301 0.000 1 95 9 9 LEU HB2 H 1.931 0.000 2 96 9 9 LEU HB3 H 1.671 0.000 2 97 9 9 LEU HG H 2.016 0.000 1 98 9 9 LEU HD1 H 0.983 0.000 2 99 9 9 LEU HD2 H 0.956 0.000 2 100 9 9 LEU CA C 53.524 0.000 1 101 9 9 LEU CB C 40.867 0.000 1 102 9 9 LEU CG C 24.345 0.000 1 103 9 9 LEU CD1 C 22.842 0.000 1 104 9 9 LEU CD2 C 20.972 0.000 1 105 9 9 LEU N N 114.546 0.000 1 106 10 10 AIB H H 8.195 0.000 1 107 10 10 AIB CB1 C 23.257 0.000 1 108 10 10 AIB CB2 C 25.567 0.000 1 109 10 10 AIB N N 131.994 0.000 1 110 10 10 AIB HB11 H 1.706 0.000 2 111 10 10 AIB HB12 H 1.706 0.000 2 112 10 10 AIB HB13 H 1.706 0.000 2 113 10 10 AIB HB21 H 1.612 0.000 2 114 10 10 AIB HB22 H 1.612 0.000 2 115 10 10 AIB HB23 H 1.612 0.000 2 116 11 11 HYP HB2 H 2.082 0.000 2 117 11 11 HYP HB3 H 2.546 0.000 2 118 11 11 HYP HD22 H 3.635 0.000 2 119 11 11 HYP HD23 H 4.193 0.000 2 120 11 11 HYP CB C 36.150 0.013 1 121 11 11 HYP CD C 57.073 0.008 1 122 12 12 GLN H H 8.466 0.000 1 123 12 12 GLN HA H 4.526 0.000 1 124 12 12 GLN HB2 H 2.128 0.000 1 125 12 12 GLN HB3 H 2.128 0.000 1 126 12 12 GLN HG2 H 2.516 0.000 2 127 12 12 GLN HG3 H 2.439 0.000 2 128 12 12 GLN HE21 H 7.491 0.000 2 129 12 12 GLN HE22 H 6.728 0.000 2 130 12 12 GLN CA C 52.602 0.000 1 131 12 12 GLN CB C 26.388 0.004 1 132 12 12 GLN CG C 31.420 0.000 1 133 12 12 GLN N N 113.085 0.000 1 134 12 12 GLN NE2 N 110.194 0.000 1 135 13 13 AIB H H 7.791 0.000 1 136 13 13 AIB CB1 C 24.065 0.000 1 137 13 13 AIB CB2 C 25.769 0.000 1 138 13 13 AIB N N 131.447 0.000 1 139 13 13 AIB HB11 H 1.672 0.000 2 140 13 13 AIB HB12 H 1.672 0.000 2 141 13 13 AIB HB13 H 1.672 0.000 2 142 13 13 AIB HB21 H 1.579 0.000 2 143 13 13 AIB HB22 H 1.579 0.000 2 144 13 13 AIB HB23 H 1.579 0.000 2 145 14 14 HYP HB2 H 2.014 0.000 2 146 14 14 HYP HB3 H 2.485 0.000 2 147 14 14 HYP HD22 H 3.635 0.000 2 148 14 14 HYP HD23 H 3.835 0.000 2 149 14 14 HYP CB C 36.990 0.000 1 150 14 14 HYP CD C 56.561 0.000 1 151 15 15 AIB H H 8.158 0.000 1 152 15 15 AIB CB1 C 23.222 0.000 1 153 15 15 AIB CB2 C 24.961 0.000 1 154 15 15 AIB N N 129.024 0.000 1 155 15 15 AIB HB11 H 1.641 0.000 2 156 15 15 AIB HB12 H 1.641 0.000 2 157 15 15 AIB HB13 H 1.641 0.000 2 158 15 15 AIB HB21 H 1.532 0.000 2 159 15 15 AIB HB22 H 1.532 0.000 2 160 15 15 AIB HB23 H 1.532 0.000 2 161 16 16 PRO HA H 4.348 0.000 1 162 16 16 PRO HB2 H 0.987 0.000 2 163 16 16 PRO HB3 H 1.947 0.000 2 164 16 16 PRO HD2 H 3.985 0.000 2 165 16 16 PRO HD3 H 3.769 0.000 2 166 16 16 PRO CA C 62.382 0.000 1 167 16 16 PRO CB C 28.716 0.013 1 168 16 16 PRO CD C 48.423 0.000 1 169 17 17 PHL H H 7.180 0.000 1 170 17 17 PHL H2 H 3.748 0.000 1 171 17 17 PHL HA H 4.210 0.000 1 172 17 17 PHL HB2 H 2.673 0.000 2 173 17 17 PHL HB3 H 3.183 0.000 2 174 17 17 PHL HD1 H 7.449 0.000 1 175 17 17 PHL HD2 H 7.449 0.000 1 176 17 17 PHL HE1 H 7.360 0.000 1 177 17 17 PHL HE2 H 7.360 0.000 1 178 17 17 PHL HZ H 7.134 0.000 1 179 17 17 PHL C C 64.279 0.000 1 180 17 17 PHL CA C 53.457 0.000 1 181 17 17 PHL CB C 37.072 0.015 1 182 17 17 PHL CD1 C 129.971 0.000 1 183 17 17 PHL CE1 C 128.251 0.000 1 184 17 17 PHL CZ C 121.242 0.000 1 185 17 17 PHL N N 118.004 0.000 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Ex-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 5.0 . . 0.5 2 3JHNHA 3 ILE H 3 ILE HA 5.7 . . 0.5 3 3JHNHA 4 GLN H 4 GLN HA 4.5 . . 0.5 4 3JHNHA 6 ILE H 6 ILE HA 5.0 . . 0.5 5 3JHNHA 7 THR H 7 THR HA 5.3 . . 0.5 6 3JHNHA 9 LEU H 9 LEU HA 6.2 . . 0.5 7 3JHNHA 12 GLN H 12 GLN HA 8.5 . . 0.5 8 3JHNHA 17 PHL H 17 PHL HA 9.5 . . 0.5 stop_ save_