data_19103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Chi/Lambda Conotoxin fron Conus araneosus ; _BMRB_accession_number 19103 _BMRB_flat_file_name bmr19103.str _Entry_type original _Submission_date 2013-03-19 _Accession_date 2013-03-19 _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 Sarma Siddhartha P. . 2 Ganesan 'Senthil Kumar' . . 3 S Sudarslal . . 4 'Gowd K' Hanume . . 5 'K S' Krishnan . . 6 Padmanabhan Balaram . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 58 "13C chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-14 original author . stop_ _Original_release_date 2014-04-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Solution Structure of a Chi/Lambda conotoxin from the Indian Cone snail Conus araneosus' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sarma Siddhartha P. . 2 Ganesan 'Senthil Kumar' . . 3 S Sudarslal . . 4 'Gowd K' Hanume . . 5 'K S' Krishnan . . 6 Padmanabhan Balaram . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ar1248 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ar1248 $ar1248 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_ar1248 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ar1248 _Molecular_mass 1253.483 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence GVCCGVSFCYXC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 VAL 3 3 CYS 4 4 CYS 5 5 GLY 6 6 VAL 7 7 SER 8 8 PHE 9 9 CYS 10 10 TYR 11 11 HYP 12 12 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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 no _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 $ar1248 Gastropods 101286 Eukaryota Metazoa Conus araneosus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ar1248 'purified from the natural source' . Conus araneosus . 'not applicable' 'not applicable' 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 $ar1248 0.4 mM 'natural abundance' methanol 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task 1 stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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 pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_ar1248_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 methanol C 13 'methyl carbon' ppm 49 internal direct . . . 0.25144953 methanol H 1 'methyl protons' ppm 3.30 internal direct . . . 1 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $ar1248_chemical_shift_reference_1 _Mol_system_component_name ar1248 _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 3.72 0.003 1 2 1 1 GLY HA3 H 3.72 0.003 1 3 1 1 GLY CA C 41.34 0.05 1 4 2 2 VAL H H 8.43 0.05 1 5 2 2 VAL HA H 4.52 0.003 1 6 2 2 VAL HB H 1.80 0.05 1 7 2 2 VAL HG1 H 0.87 0.003 2 8 2 2 VAL HG2 H 0.81 0.003 2 9 2 2 VAL CA C 60.40 0.05 1 10 2 2 VAL CB C 32.94 0.05 1 11 2 2 VAL CG1 C 19.08 0.05 1 12 2 2 VAL CG2 C 19.78 0.05 1 13 3 3 CYS H H 8.63 0.003 1 14 3 3 CYS HA H 4.88 0.003 1 15 3 3 CYS HB2 H 2.46 0.003 2 16 3 3 CYS HB3 H 2.24 0.003 2 17 3 3 CYS CA C 56.97 0.00 1 18 3 3 CYS CB C 36.70 0.05 1 19 4 4 CYS H H 8.79 0.003 1 20 4 4 CYS HA H 5.14 0.003 1 21 4 4 CYS HB2 H 3.08 0.003 2 22 4 4 CYS HB3 H 2.73 0.003 2 23 4 4 CYS CA C 54.80 0.05 1 24 4 4 CYS CB C 45.97 0.05 1 25 5 5 GLY H H 8.79 0.003 1 26 5 5 GLY HA2 H 4.48 0.003 2 27 5 5 GLY HA3 H 3.61 0.003 2 28 5 5 GLY CA C 41.83 0.05 1 29 6 6 VAL H H 8.25 0.003 1 30 6 6 VAL HA H 3.82 0.003 1 31 6 6 VAL HB H 2.09 0.003 1 32 6 6 VAL HG1 H 1.04 0.003 2 33 6 6 VAL HG2 H 1.02 0.003 2 34 6 6 VAL CA C 63.22 0.05 1 35 6 6 VAL CB C 30.20 0.05 1 36 6 6 VAL CG1 C 18.78 0.05 2 37 6 6 VAL CG2 C 19.15 0.05 2 38 7 7 SER H H 7.79 0.003 1 39 7 7 SER HA H 4.48 0.003 1 40 7 7 SER HB2 H 3.84 0.003 2 41 7 7 SER HB3 H 3.75 0.003 2 42 7 7 SER CA C 57.60 0.05 1 43 7 7 SER CB C 63.21 0.05 1 44 8 8 PHE H H 7.19 0.003 1 45 8 8 PHE HA H 4.85 0.003 1 46 8 8 PHE HB2 H 3.42 0.003 2 47 8 8 PHE HB3 H 3.16 0.003 2 48 8 8 PHE HD1 H 7.25 0.003 1 49 8 8 PHE HD2 H 7.25 0.003 1 50 8 8 PHE HE1 H 7.28 0.003 1 51 8 8 PHE HE2 H 7.28 0.003 1 52 8 8 PHE HZ H 7.18 0.003 1 53 8 8 PHE CB C 38.80 0.05 1 54 8 8 PHE CD1 C 130.1 0.05 1 55 8 8 PHE CD2 C 130.1 0.05 1 56 8 8 PHE CE1 C 130.1 0.05 1 57 8 8 PHE CE2 C 130.1 0.05 1 58 8 8 PHE CZ C 128.9 0.05 1 59 9 9 CYS H H 8.80 0.003 1 60 9 9 CYS HA H 5.70 0.003 1 61 9 9 CYS HB2 H 2.89 0.003 2 62 9 9 CYS HB3 H 2.81 0.003 2 63 9 9 CYS CA C 54.84 0.05 1 64 9 9 CYS CB C 46.33 0.05 1 65 10 10 TYR H H 9.23 0.003 1 66 10 10 TYR HA H 5.21 0.003 1 67 10 10 TYR HB2 H 3.10 0.003 2 68 10 10 TYR HB3 H 3.05 0.003 2 69 10 10 TYR HD1 H 7.03 0.003 1 70 10 10 TYR HD2 H 7.03 0.003 1 71 10 10 TYR HE1 H 6.52 0.003 1 72 10 10 TYR HE2 H 6.52 0.003 1 73 10 10 TYR CA C 53.27 0.05 1 74 10 10 TYR CB C 36.42 0.05 1 75 10 10 TYR CD1 C 133.3 0.05 1 76 10 10 TYR CD2 C 133.3 0.05 1 77 10 10 TYR CE1 C 115.2 0.05 1 78 10 10 TYR CE2 C 115.2 0.05 1 79 11 11 HYP CA C 59.74 0.05 1 80 11 11 HYP CB C 38.71 0.05 1 81 11 11 HYP CD C 56.95 0.05 1 82 11 11 HYP CG C 71.10 0.05 1 83 11 11 HYP HA H 5.18 0.003 1 84 11 11 HYP HB2 H 2.32 0.003 2 85 11 11 HYP HB3 H 2.11 0.003 2 86 11 11 HYP HD22 H 3.95 0.003 2 87 11 11 HYP HD23 H 3.86 0.003 2 88 11 11 HYP HG H 4.60 0.003 1 89 12 12 CYS H H 8.25 0.003 1 90 12 12 CYS HA H 4.66 0.003 1 91 12 12 CYS HB2 H 3.36 0.003 2 92 12 12 CYS HB3 H 3.31 0.003 2 93 12 12 CYS CA C 54.75 0.05 1 94 12 12 CYS CB C 42.68 0.05 1 stop_ save_