data_6891 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MrIA ; _BMRB_accession_number 6891 _BMRB_flat_file_name bmr6891.str _Entry_type original _Submission_date 2005-11-10 _Accession_date 2005-11-29 _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 Craik D. J. . 2 Daly N. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 2005-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of chi-conopeptide MrIA, a modulator of the human norepinephrine transporter ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15931669 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nilsson K. P.R. . 2 Lovelace E. S. . 3 Caesar C. E. . 4 Tynngard N. . . 5 Alewood P. F. . 6 Johansson H. M. . 7 Sharpe I. A. . 8 Lewis R. J. . 9 Daly N. L. . 10 Craik D. J. . stop_ _Journal_abbreviation Biopolymers _Journal_volume 80 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 815 _Page_last 823 _Year 2005 _Details . loop_ _Keyword 'beta hairpin' 'gamma turn' stop_ save_ ################################## # Molecular system description # ################################## save_system_MrIA _Saveframe_category molecular_system _Mol_system_name MrIA _Abbreviation_common MrIA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MrIA $MrIA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MrIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MrIA _Abbreviation_common MrIA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; NGVCCGYKLCHXCX ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLY 3 VAL 4 CYS 5 CYS 6 GLY 7 TYR 8 LYS 9 LEU 10 CYS 11 HIS 12 HYP 13 CYS 14 NH2 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 . _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_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MrIA 'Conus marmoreus' 42752 Eukaryota Metazoa Conus marmoreus 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 $MrIA 'chemical synthesis' . . . . . 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 $MrIA 2 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.7 loop_ _Task 'data analysis' stop_ _Details 'Eccles et al' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guntert et al' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1 . mM pH 3.5 . pH pressure 1 . atm temperature 287 . 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 2,2-dimethyl-2-silapentane-5-sulfonate H 1 'methyl protons' ppm . . . . . . 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 MrIA _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 ASN HA H 4.391 0.003 1 2 . 1 ASN HB2 H 3.040 0.003 2 3 . 1 ASN HB3 H 2.927 0.003 2 4 . 1 ASN HD21 H 7.769 0.006 2 5 . 1 ASN HD22 H 7.121 0.003 2 6 . 2 GLY H H 8.718 0.001 1 7 . 2 GLY HA2 H 4.096 0.009 2 8 . 2 GLY HA3 H 4.061 0.000 2 9 . 3 VAL H H 8.421 0.003 1 10 . 3 VAL HA H 4.349 0.003 1 11 . 3 VAL HB H 1.920 0.003 1 12 . 3 VAL HG1 H 0.852 0.003 1 13 . 3 VAL HG2 H 0.852 0.003 1 14 . 4 CYS H H 8.934 0.003 1 15 . 4 CYS HA H 4.948 0.008 1 16 . 4 CYS HB2 H 2.906 0.008 2 17 . 4 CYS HB3 H 2.679 0.017 2 18 . 5 CYS H H 8.944 0.003 1 19 . 5 CYS HA H 5.188 0.003 1 20 . 5 CYS HB2 H 3.000 0.003 1 21 . 5 CYS HB3 H 3.000 0.003 1 22 . 6 GLY H H 8.502 0.010 1 23 . 6 GLY HA2 H 4.268 0.001 2 24 . 6 GLY HA3 H 3.760 0.002 2 25 . 7 TYR H H 8.705 0.009 1 26 . 7 TYR HA H 4.381 0.002 1 27 . 7 TYR HB2 H 3.119 0.003 2 28 . 7 TYR HB3 H 3.093 0.003 2 29 . 7 TYR HE1 H 6.859 0.002 1 30 . 7 TYR HE2 H 6.859 0.002 1 31 . 7 TYR HD1 H 7.167 0.004 1 32 . 7 TYR HD2 H 7.167 0.004 1 33 . 8 LYS H H 8.507 0.012 1 34 . 8 LYS HA H 4.064 0.001 1 35 . 8 LYS HB2 H 1.815 0.016 1 36 . 8 LYS HB3 H 1.815 0.016 1 37 . 8 LYS HG2 H 1.185 0.017 1 38 . 8 LYS HG3 H 1.185 0.017 1 39 . 8 LYS HD2 H 1.606 0.003 1 40 . 8 LYS HD3 H 1.606 0.003 1 41 . 8 LYS HE2 H 2.897 0.003 1 42 . 8 LYS HE3 H 2.897 0.003 1 43 . 9 LEU H H 8.042 0.003 1 44 . 9 LEU HA H 4.588 0.003 1 45 . 9 LEU HB2 H 1.752 0.005 1 46 . 9 LEU HB3 H 1.752 0.005 1 47 . 9 LEU HG H 1.584 0.010 1 48 . 9 LEU HD1 H 0.974 0.002 2 49 . 9 LEU HD2 H 0.925 0.003 2 50 . 10 CYS H H 8.732 0.007 1 51 . 10 CYS HA H 5.217 0.005 1 52 . 10 CYS HB2 H 2.979 0.001 2 53 . 10 CYS HB3 H 2.652 0.006 2 54 . 11 HIS H H 8.720 0.004 1 55 . 11 HIS HA H 5.203 0.001 1 56 . 11 HIS HB2 H 3.294 0.010 2 57 . 11 HIS HB3 H 3.230 0.002 2 58 . 11 HIS HD2 H 7.302 0.013 1 59 . 12 HYP HA H 4.947 0.003 1 60 . 12 HYP HB2 H 2.454 0.004 1 61 . 12 HYP HB3 H 2.105 0.006 1 62 . 12 HYP HG2 H 4.720 0.003 1 63 . 12 HYP HG3 H 4.720 0.003 1 64 . 12 HYP HD22 H 3.917 0.003 1 65 . 12 HYP HD23 H 3.917 0.003 1 66 . 13 CYS H H 8.813 0.002 1 67 . 13 CYS HA H 4.626 0.003 1 68 . 13 CYS HB2 H 3.250 0.005 2 69 . 13 CYS HB3 H 2.993 0.006 2 70 . 14 NH2 HN1 H 7.995 0.005 2 71 . 14 NH2 HN2 H 7.368 0.002 2 stop_ save_