data_19130 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR SOLUTION STRUCTURE OF cis (MINOR) FORM OF In936 in Methanol ; _BMRB_accession_number 19130 _BMRB_flat_file_name bmr19130.str _Entry_type original _Submission_date 2013-03-29 _Accession_date 2013-03-29 _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 Sonti Rajesh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 "13C chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-28 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19128 'cis In936 from C.inscriptus' 19129 'trans (MAJOR) FORM OF In936' 19131 'trans (MAJOR) FORM OF In937 in Methanol' 19132 'cis(C2-P3) trans (D5-P6) FORM OF lO959 IN WATER' 19133 'trans(C2-P3) trans (D5-P6) of LO959 IN METHANOL' stop_ _Original_release_date 2013-10-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational Diversity in Contryphans from Conus Venom: cis-trans Isomerisation and Aromatic/Proline Interactions in the 23-Membered Ring of a 7-Residue Peptide Disulfide Loop' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24115170 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sonti Rajesh . . 2 Gowd Konkallu H. . 3 Rao 'K. N.' S. . 4 Ragothama Srinivasarao . . 5 Rodriguez Alex . . 6 Perez Juan J. . 7 Balaram Padmanabhan . . stop_ _Journal_abbreviation Chemistry _Journal_volume 19 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15175 _Page_last 15189 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cIn936M _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cIn936M $cIn936M 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_cIn936M _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cIn936M _Molecular_mass 940.140 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence GCVLYPWC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 CYS 3 3 VAL 4 4 LEU 5 5 TYR 6 6 PRO 7 7 TRP 8 8 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cIn936M Gastropods 257329 Eukaryota Metazoa Conus inscriptus 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 $cIn936M 'chemical synthesis' . . . . 'not aplicable' 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 TSP ~3 mM 'natural abundance' methanol 100 % 'natural abundance' $cIn936M . mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 . 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-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 273 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' 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 cIn936M _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 HA3 H 3.633 0.005 1 2 1 1 GLY H H 8.147 0.001 1 3 2 2 CYS H H 8.438 0.002 1 4 2 2 CYS HA H 4.769 0.000 1 5 2 2 CYS HB2 H 3.283 0.000 2 6 2 2 CYS HB3 H 3.362 0.010 2 7 3 3 VAL H H 8.716 0.003 1 8 3 3 VAL HA H 3.888 0.002 1 9 3 3 VAL HB H 2.025 0.005 1 10 3 3 VAL HG1 H 1.018 0.014 2 11 3 3 VAL HG2 H 1.027 0.022 2 12 4 4 LEU H H 8.745 0.002 1 13 4 4 LEU HA H 4.563 0.000 1 14 4 4 LEU HB3 H 1.749 0.000 1 15 4 4 LEU HD2 H 0.988 0.003 1 16 4 4 LEU HG H 1.734 0.002 1 17 5 5 TYR H H 7.732 0.002 1 18 5 5 TYR HA H 4.087 0.002 1 19 5 5 TYR HB2 H 2.800 0.002 2 20 5 5 TYR HB3 H 3.462 0.003 2 21 5 5 TYR HD1 H 7.026 0.002 3 22 5 5 TYR HD2 H 7.026 0.002 3 23 5 5 TYR HE1 H 6.682 0.002 3 24 5 5 TYR HE2 H 6.682 0.002 3 25 5 5 TYR CD1 C 132.874 0.000 3 26 5 5 TYR CD2 C 132.874 0.000 3 27 5 5 TYR CE1 C 117.979 0.000 3 28 5 5 TYR CE2 C 117.979 0.000 3 29 6 6 PRO HA H 3.167 0.001 1 30 6 6 PRO HB2 H 1.490 0.003 2 31 6 6 PRO HB3 H 0.925 0.001 2 32 6 6 PRO HG2 H 1.159 0.001 2 33 6 6 PRO HG3 H 0.199 0.004 2 34 6 6 PRO HD2 H 2.996 0.003 2 35 6 6 PRO HD3 H 2.800 0.001 2 36 6 6 PRO CA C 61.440 0.000 1 37 6 6 PRO CB C 31.459 0.000 1 38 6 6 PRO CG C 21.457 0.000 1 39 6 6 PRO CD C 47.343 0.000 1 40 7 7 TRP H H 8.425 0.001 1 41 7 7 TRP HA H 4.548 0.001 1 42 7 7 TRP HB3 H 3.272 0.002 1 43 7 7 TRP HD1 H 7.090 0.002 1 44 7 7 TRP HE1 H 10.436 0.001 1 45 7 7 TRP HE3 H 7.594 0.001 1 46 7 7 TRP HZ2 H 7.283 0.001 1 47 7 7 TRP HZ3 H 6.961 0.003 1 48 7 7 TRP HH2 H 7.051 0.000 1 49 7 7 TRP CD1 C 125.921 0.000 1 50 7 7 TRP CE3 C 120.367 0.000 1 51 7 7 TRP CZ2 C 113.459 0.000 1 52 7 7 TRP CZ3 C 121.147 0.000 1 53 7 7 TRP CH2 C 123.613 0.000 1 54 8 8 CYS H H 7.542 0.001 1 55 8 8 CYS HA H 4.634 0.001 1 56 8 8 CYS HB2 H 3.068 0.001 2 57 8 8 CYS HB3 H 3.295 0.000 2 stop_ save_