data_20117 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20117 _Entry.Title ; Substance P 40 structures in water pH 5.5 298 K NMR DATA & STRUCTURES ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-12-31 _Entry.Accession_date 2009-12-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'structures generated by XPLOR-NIH checked by PSVS server in DMPC/CHAPS/GM1' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anindita Gayen . . . 20117 2 Chaitali Mukhopadhyay . . . 20117 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' CU 20117 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 NMR 'University of Calcutta' CU 20117 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BICELLE lipid 20117 DMPC/CHAPS/GM1 bicelle 20117 NMR solution 20117 'Substance P' peptide 20117 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20117 conformer_family_coord_set 1 20117 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 88 20117 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2011-03-17 2009-12-31 update BMRB 'PDBj annotated the coordinate file' 20117 2 . . 2011-02-03 2009-12-31 update BMRB 'update entry citation' 20117 1 . . 2010-10-27 2009-12-31 original author 'original release' 20117 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16660 'Substance P in water complexed with NK1R' 20117 BMRB 20115 'Substance P 40 structures in water pH 5.5 298 K' 20117 BMRB 20116 'Substance P in DMPC:CHAPS q=0.25 bicelles' 20117 PDB 2KSB 'BMRB Entry Tracking System' 20117 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20117 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20937248 _Citation.Full_citation . _Citation.Title 'NMR evidence of GM1-induced conformational change of Substance P using isotropic bicelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1808 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 127 _Citation.Page_last 139 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anindita Gayen . . . 20117 1 2 'Sudipto Kishore' Goswami . . . 20117 1 3 Chaitali Mukhopadhyay . . . 20117 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20117 _Assembly.ID 1 _Assembly.Name 'Substance P in DMPC/CHAPS/GM1 bicelles' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Substance P' 1 $Substance_P A . yes native no no . 'substance P' neuromodulator 20117 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binds to NK1R' 20117 1 neuromodulator 20117 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Substance_P _Entity.Sf_category entity _Entity.Sf_framecode Substance_P _Entity.Entry_ID 20117 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Substance_P _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code RPKPQQFFGLM _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID neuromodulator 20117 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 20117 1 2 . PRO . 20117 1 3 . LYS . 20117 1 4 . PRO . 20117 1 5 . GLN . 20117 1 6 . GLN . 20117 1 7 . PHE . 20117 1 8 . PHE . 20117 1 9 . GLY . 20117 1 10 . LEU . 20117 1 11 . MET . 20117 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 20117 1 . PRO 2 2 20117 1 . LYS 3 3 20117 1 . PRO 4 4 20117 1 . GLN 5 5 20117 1 . GLN 6 6 20117 1 . PHE 7 7 20117 1 . PHE 8 8 20117 1 . GLY 9 9 20117 1 . LEU 10 10 20117 1 . MET 11 11 20117 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 20117 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Substance_P . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 20117 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 20117 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Substance_P . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20117 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Substance_P_in_DMPC_CHAPS_GM1_bicelles _Sample.Sf_category sample _Sample.Sf_framecode Substance_P_in_DMPC_CHAPS_GM1_bicelles _Sample.Entry_ID 20117 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'q=0.25 pH 5.5 298K' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Substance P' 'natural abundance' . . 1 $Substance_P . . 3.92 . . mM . SIGMA . . 20117 1 2 DMPC 'natural abundance' . . . . . . 18.50 . . mM . SIGMA . . 20117 1 3 CHAPS 'natural abundance' . . . . . . 74.00 . . mM . SIGMA . . 20117 1 4 GM1 'natural abundance' . . . . . . 5.55 . . mM . SIGMA . . 20117 1 stop_ save_ ####################### # Sample conditions # ####################### save_DMPC_CHAPS_GM1_bicelles _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode DMPC_CHAPS_GM1_bicelles _Sample_condition_list.Entry_ID 20117 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 20117 1 temperature 298 . K 20117 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20117 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Charles Schwieters' . . 20117 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20117 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20117 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20117 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 NMR . . 20117 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 20117 _Experiment_list.ID 1 _Experiment_list.Details XWINNMR loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $Substance_P_in_DMPC_CHAPS_GM1_bicelles isotropic . . 1 $DMPC_CHAPS_GM1_bicelles . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20117 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Substance_P_in_DMPC_CHAPS_GM1_bicelles isotropic . . 1 $DMPC_CHAPS_GM1_bicelles . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20117 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $Substance_P_in_DMPC_CHAPS_GM1_bicelles isotropic . . 1 $DMPC_CHAPS_GM1_bicelles . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20117 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 20117 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20117 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_1H_NMR _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H_NMR _Assigned_chem_shift_list.Entry_ID 20117 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $DMPC_CHAPS_GM1_bicelles _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 20117 1 3 '2D DQF-COSY' . . . 20117 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $X-PLOR_NIH . . 20117 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 4.072 . . 1 . . . . 1 ARG HA . 20117 1 2 . 1 1 1 1 ARG HB2 H 1 1.655 . . 2 . . . . 1 ARG HB2 . 20117 1 3 . 1 1 1 1 ARG HB3 H 1 1.704 . . 2 . . . . 1 ARG HB3 . 20117 1 4 . 1 1 1 1 ARG HD2 H 1 3.173 . . 1 . . . . 1 ARG HD2 . 20117 1 5 . 1 1 1 1 ARG HD3 H 1 3.173 . . 1 . . . . 1 ARG HD3 . 20117 1 6 . 1 1 1 1 ARG HG2 H 1 1.204 . . 1 . . . . 1 ARG HG2 . 20117 1 7 . 1 1 1 1 ARG HG3 H 1 1.204 . . 1 . . . . 1 ARG HG3 . 20117 1 8 . 1 1 2 2 PRO HA H 1 4.468 . . 1 . . . . 2 PRO HA . 20117 1 9 . 1 1 2 2 PRO HB2 H 1 2.003 . . 2 . . . . 2 PRO HB2 . 20117 1 10 . 1 1 2 2 PRO HB3 H 1 2.304 . . 2 . . . . 2 PRO HB3 . 20117 1 11 . 1 1 2 2 PRO HD2 H 1 3.671 . . 2 . . . . 2 PRO HD2 . 20117 1 12 . 1 1 2 2 PRO HD3 H 1 3.715 . . 2 . . . . 2 PRO HD3 . 20117 1 13 . 1 1 2 2 PRO HG2 H 1 1.839 . . 2 . . . . 2 PRO HG2 . 20117 1 14 . 1 1 2 2 PRO HG3 H 1 1.862 . . 2 . . . . 2 PRO HG3 . 20117 1 15 . 1 1 3 3 LYS H H 1 8.445 . . 1 . . . . 3 LYS H . 20117 1 16 . 1 1 3 3 LYS HA H 1 4.525 . . 1 . . . . 3 LYS HA . 20117 1 17 . 1 1 3 3 LYS HB2 H 1 1.803 . . 1 . . . . 3 LYS HB2 . 20117 1 18 . 1 1 3 3 LYS HB3 H 1 1.803 . . 1 . . . . 3 LYS HB3 . 20117 1 19 . 1 1 3 3 LYS HD2 H 1 1.716 . . 1 . . . . 3 LYS HD2 . 20117 1 20 . 1 1 3 3 LYS HD3 H 1 1.716 . . 1 . . . . 3 LYS HD3 . 20117 1 21 . 1 1 3 3 LYS HE2 H 1 2.958 . . 1 . . . . 3 LYS HE2 . 20117 1 22 . 1 1 3 3 LYS HE3 H 1 2.958 . . 1 . . . . 3 LYS HE3 . 20117 1 23 . 1 1 3 3 LYS HG2 H 1 1.448 . . 1 . . . . 3 LYS HG2 . 20117 1 24 . 1 1 3 3 LYS HG3 H 1 1.448 . . 1 . . . . 3 LYS HG3 . 20117 1 25 . 1 1 4 4 PRO HA H 1 4.376 . . 1 . . . . 4 PRO HA . 20117 1 26 . 1 1 4 4 PRO HB2 H 1 1.966 . . 2 . . . . 4 PRO HB2 . 20117 1 27 . 1 1 4 4 PRO HB3 H 1 2.240 . . 2 . . . . 4 PRO HB3 . 20117 1 28 . 1 1 4 4 PRO HD2 H 1 3.594 . . 2 . . . . 4 PRO HD2 . 20117 1 29 . 1 1 4 4 PRO HD3 H 1 3.796 . . 2 . . . . 4 PRO HD3 . 20117 1 30 . 1 1 4 4 PRO HG2 H 1 1.800 . . 2 . . . . 4 PRO HG2 . 20117 1 31 . 1 1 4 4 PRO HG3 H 1 1.892 . . 2 . . . . 4 PRO HG3 . 20117 1 32 . 1 1 5 5 GLN H H 1 7.949 . . 1 . . . . 5 GLN H . 20117 1 33 . 1 1 5 5 GLN HA H 1 4.103 . . 1 . . . . 5 GLN HA . 20117 1 34 . 1 1 5 5 GLN HB2 H 1 1.911 . . 1 . . . . 5 GLN HB2 . 20117 1 35 . 1 1 5 5 GLN HB3 H 1 1.911 . . 1 . . . . 5 GLN HB3 . 20117 1 36 . 1 1 5 5 GLN HE21 H 1 6.792 . . 2 . . . . 5 GLN HE21 . 20117 1 37 . 1 1 5 5 GLN HE22 H 1 7.526 . . 2 . . . . 5 GLN HE22 . 20117 1 38 . 1 1 5 5 GLN HG2 H 1 2.265 . . 1 . . . . 5 GLN HG2 . 20117 1 39 . 1 1 5 5 GLN HG3 H 1 2.265 . . 1 . . . . 5 GLN HG3 . 20117 1 40 . 1 1 6 6 GLN H H 1 7.946 . . 1 . . . . 6 GLN H . 20117 1 41 . 1 1 6 6 GLN HA H 1 4.089 . . 1 . . . . 6 GLN HA . 20117 1 42 . 1 1 6 6 GLN HB2 H 1 1.816 . . 1 . . . . 6 GLN HB2 . 20117 1 43 . 1 1 6 6 GLN HB3 H 1 1.816 . . 1 . . . . 6 GLN HB3 . 20117 1 44 . 1 1 6 6 GLN HE21 H 1 6.825 . . 2 . . . . 6 GLN HE21 . 20117 1 45 . 1 1 6 6 GLN HE22 H 1 7.452 . . 2 . . . . 6 GLN HE22 . 20117 1 46 . 1 1 6 6 GLN HG2 H 1 2.040 . . 1 . . . . 6 GLN HG2 . 20117 1 47 . 1 1 6 6 GLN HG3 H 1 2.040 . . 1 . . . . 6 GLN HG3 . 20117 1 48 . 1 1 7 7 PHE H H 1 8.299 . . 1 . . . . 7 PHE H . 20117 1 49 . 1 1 7 7 PHE HA H 1 5.540 . . 1 . . . . 7 PHE HA . 20117 1 50 . 1 1 7 7 PHE HB2 H 1 2.830 . . 2 . . . . 7 PHE HB2 . 20117 1 51 . 1 1 7 7 PHE HB3 H 1 3.052 . . 2 . . . . 7 PHE HB3 . 20117 1 52 . 1 1 7 7 PHE HD1 H 1 7.172 . . 1 . . . . 7 PHE HD1 . 20117 1 53 . 1 1 7 7 PHE HD2 H 1 7.172 . . 1 . . . . 7 PHE HD2 . 20117 1 54 . 1 1 7 7 PHE HE1 H 1 7.283 . . 1 . . . . 7 PHE HE1 . 20117 1 55 . 1 1 7 7 PHE HE2 H 1 7.283 . . 1 . . . . 7 PHE HE2 . 20117 1 56 . 1 1 7 7 PHE HZ H 1 7.254 . . 1 . . . . 7 PHE HZ . 20117 1 57 . 1 1 8 8 PHE H H 1 8.351 . . 1 . . . . 8 PHE H . 20117 1 58 . 1 1 8 8 PHE HA H 1 4.552 . . 1 . . . . 8 PHE HA . 20117 1 59 . 1 1 8 8 PHE HB2 H 1 2.830 . . 2 . . . . 8 PHE HB2 . 20117 1 60 . 1 1 8 8 PHE HB3 H 1 3.052 . . 2 . . . . 8 PHE HB3 . 20117 1 61 . 1 1 8 8 PHE HD1 H 1 7.191 . . 1 . . . . 8 PHE HD1 . 20117 1 62 . 1 1 8 8 PHE HD2 H 1 7.191 . . 1 . . . . 8 PHE HD2 . 20117 1 63 . 1 1 8 8 PHE HE1 H 1 7.305 . . 1 . . . . 8 PHE HE1 . 20117 1 64 . 1 1 8 8 PHE HE2 H 1 7.305 . . 1 . . . . 8 PHE HE2 . 20117 1 65 . 1 1 8 8 PHE HZ H 1 7.305 . . 1 . . . . 8 PHE HZ . 20117 1 66 . 1 1 9 9 GLY H H 1 7.994 . . 1 . . . . 9 GLY H . 20117 1 67 . 1 1 9 9 GLY HA2 H 1 3.773 . . 1 . . . . 9 GLY HA2 . 20117 1 68 . 1 1 9 9 GLY HA3 H 1 3.773 . . 1 . . . . 9 GLY HA3 . 20117 1 69 . 1 1 10 10 LEU H H 1 8.028 . . 1 . . . . 10 LEU H . 20117 1 70 . 1 1 10 10 LEU HA H 1 4.333 . . 1 . . . . 10 LEU HA . 20117 1 71 . 1 1 10 10 LEU HB2 H 1 1.583 . . 1 . . . . 10 LEU HB2 . 20117 1 72 . 1 1 10 10 LEU HB3 H 1 1.583 . . 1 . . . . 10 LEU HB3 . 20117 1 73 . 1 1 10 10 LEU HD11 H 1 0.804 . . 1 . . . . 10 LEU MD1 . 20117 1 74 . 1 1 10 10 LEU HD12 H 1 0.804 . . 1 . . . . 10 LEU MD1 . 20117 1 75 . 1 1 10 10 LEU HD13 H 1 0.804 . . 1 . . . . 10 LEU MD1 . 20117 1 76 . 1 1 10 10 LEU HD21 H 1 0.890 . . 1 . . . . 10 LEU MD2 . 20117 1 77 . 1 1 10 10 LEU HD22 H 1 0.890 . . 1 . . . . 10 LEU MD2 . 20117 1 78 . 1 1 10 10 LEU HD23 H 1 0.890 . . 1 . . . . 10 LEU MD2 . 20117 1 79 . 1 1 10 10 LEU HG H 1 1.583 . . 1 . . . . 10 LEU HG . 20117 1 80 . 1 1 11 11 MET H H 1 8.240 . . 1 . . . . 11 MET H . 20117 1 81 . 1 1 11 11 MET HA H 1 4.242 . . 1 . . . . 11 MET HA . 20117 1 82 . 1 1 11 11 MET HB2 H 1 1.974 . . 2 . . . . 11 MET HB2 . 20117 1 83 . 1 1 11 11 MET HB3 H 1 2.150 . . 2 . . . . 11 MET HB3 . 20117 1 84 . 1 1 11 11 MET HE1 H 1 7.131 . . 1 . . . . 11 MET ME . 20117 1 85 . 1 1 11 11 MET HE2 H 1 7.131 . . 1 . . . . 11 MET ME . 20117 1 86 . 1 1 11 11 MET HE3 H 1 7.131 . . 1 . . . . 11 MET ME . 20117 1 87 . 1 1 11 11 MET HG2 H 1 2.481 . . 2 . . . . 11 MET HG2 . 20117 1 88 . 1 1 11 11 MET HG3 H 1 2.580 . . 2 . . . . 11 MET HG3 . 20117 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20117 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 5 _Conformer_stat_list.Conformer_submitted_total_num 5 _Conformer_stat_list.Conformer_selection_criteria 'structures with acceptable covalent geometry' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'randomly chosen' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20117 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $DMPC_CHAPS_GM1_bicelles _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' 'using XPLOR NIH' . . 20117 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $Substance_P_in_DMPC_CHAPS_GM1_bicelles solution 20117 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20117 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method . _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num . _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num . _Constraint_stat_list.NOE_sequential_tot_num . _Constraint_stat_list.NOE_medium_range_tot_num . _Constraint_stat_list.NOE_long_range_tot_num . _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num . _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_stats_constr_list.Constraint_list_category _Constraint_stats_constr_list.Constraint_list_ID _Constraint_stats_constr_list.Constraint_list_label _Constraint_stats_constr_list.Entry_ID _Constraint_stats_constr_list.Constraint_stat_list_ID diatsnce 1 . 20117 1 stop_ loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 SPROE_GB.tbl 1 . X-PLOR_NIH 1 distance NOE simple . 20117 1 stop_ save_