data_16504 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16504 _Entry.Title ; Human cannabinoid receptor 1 - helix 7/8 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-18 _Entry.Accession_date 2009-09-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Lalit Deshmukh . . . 16504 2 Olga Vinogradova . . . 16504 3 Alexandros Makriyannis . . . 16504 4 Elvis Tiburu . . . 16504 5 Sergiy Tyukhtenko . . . 16504 6 David Janero . . . 16504 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 . 'not applicable' 'not applicable' . 16504 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GPCR . 16504 hCB1 . 16504 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16504 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 260 16504 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 . . 2010-05-28 2009-09-18 update BMRB 'edit entity/assembly name' 16504 2 . . 2010-01-20 2009-09-18 update BMRB 'complete entry citation' 16504 1 . . 2009-11-20 2009-09-18 original author 'original release' 16504 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KOE 'BMRB Entry Tracking System' 16504 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16504 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19766594 _Citation.Full_citation . _Citation.Title 'NMR solution structure of human cannabinoid receptor-1 helix 7/8 peptide: candidate electrostatic interactions and microdomain formation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and biophysical research communications' _Citation.Journal_volume 390 _Citation.Journal_issue 3 _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 441 _Citation.Page_last 446 _Citation.Year 2009 _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 Sergiy Tyukhtenko . . . 16504 1 2 Elvis Tiburu . K. . 16504 1 3 Lalit Deshmukh . . . 16504 1 4 Olga Vinogradova . . . 16504 1 5 David Janero . R. . 16504 1 6 Alexandros Makriyannis . . . 16504 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16504 _Assembly.ID 1 _Assembly.Name 'Human cannabinoid receptor 1 - helix 7/8 peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'Human cannabinoid receptor 1' 1 $entity A . yes native no no . . . 16504 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16504 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Human cannabinoid receptor 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TVFAFASMLCLLNSTVNPII YALRSKDLRHAFRSMFPSAE ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4524.348 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KOE . "Human Cannabinoid Receptor 1 - Helix 78 PEPTIDE" . . . . . 100.00 40 100.00 100.00 4.04e-19 . . . . 16504 1 2 no EMBL CDQ70034 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 85.00 468 97.06 97.06 1.22e-11 . . . . 16504 1 3 no GB AAY21179 . "cannabinoid receptor type-I [Homo sapiens]" . . . . . 95.00 472 97.37 97.37 2.89e-15 . . . . 16504 1 4 no GB EGV93809 . "Cannabinoid receptor 1 [Cricetulus griseus]" . . . . . 95.00 415 97.37 97.37 2.48e-15 . . . . 16504 1 5 no REF XP_013999659 . "PREDICTED: cannabinoid receptor type 1A-like [Salmo salar]" . . . . . 85.00 468 97.06 97.06 1.25e-11 . . . . 16504 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 . THR . 16504 1 2 . VAL . 16504 1 3 . PHE . 16504 1 4 . ALA . 16504 1 5 . PHE . 16504 1 6 . ALA . 16504 1 7 . SER . 16504 1 8 . MET . 16504 1 9 . LEU . 16504 1 10 . CYS . 16504 1 11 . LEU . 16504 1 12 . LEU . 16504 1 13 . ASN . 16504 1 14 . SER . 16504 1 15 . THR . 16504 1 16 . VAL . 16504 1 17 . ASN . 16504 1 18 . PRO . 16504 1 19 . ILE . 16504 1 20 . ILE . 16504 1 21 . TYR . 16504 1 22 . ALA . 16504 1 23 . LEU . 16504 1 24 . ARG . 16504 1 25 . SER . 16504 1 26 . LYS . 16504 1 27 . ASP . 16504 1 28 . LEU . 16504 1 29 . ARG . 16504 1 30 . HIS . 16504 1 31 . ALA . 16504 1 32 . PHE . 16504 1 33 . ARG . 16504 1 34 . SER . 16504 1 35 . MET . 16504 1 36 . PHE . 16504 1 37 . PRO . 16504 1 38 . SER . 16504 1 39 . ALA . 16504 1 40 . GLU . 16504 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 . THR 1 1 16504 1 . VAL 2 2 16504 1 . PHE 3 3 16504 1 . ALA 4 4 16504 1 . PHE 5 5 16504 1 . ALA 6 6 16504 1 . SER 7 7 16504 1 . MET 8 8 16504 1 . LEU 9 9 16504 1 . CYS 10 10 16504 1 . LEU 11 11 16504 1 . LEU 12 12 16504 1 . ASN 13 13 16504 1 . SER 14 14 16504 1 . THR 15 15 16504 1 . VAL 16 16 16504 1 . ASN 17 17 16504 1 . PRO 18 18 16504 1 . ILE 19 19 16504 1 . ILE 20 20 16504 1 . TYR 21 21 16504 1 . ALA 22 22 16504 1 . LEU 23 23 16504 1 . ARG 24 24 16504 1 . SER 25 25 16504 1 . LYS 26 26 16504 1 . ASP 27 27 16504 1 . LEU 28 28 16504 1 . ARG 29 29 16504 1 . HIS 30 30 16504 1 . ALA 31 31 16504 1 . PHE 32 32 16504 1 . ARG 33 33 16504 1 . SER 34 34 16504 1 . MET 35 35 16504 1 . PHE 36 36 16504 1 . PRO 37 37 16504 1 . SER 38 38 16504 1 . ALA 39 39 16504 1 . GLU 40 40 16504 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 16504 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'Mutated form of Human Cannabinoid Receptor Helix 7/8' . . 16504 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 16504 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16504 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16504 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '70% H2O/30% TFE' _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 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 16504 1 2 H2O 'natural abundance' . . . . . . 70 . . % . . . . 16504 1 3 TFE 'natural abundance' . . . . . . 30 . . % . . . . 16504 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16504 _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 pressure 1 . atm 16504 1 temperature 310 . K 16504 1 stop_ save_ ############################ # Computer software used # ############################ save_Auremol _Software.Sf_category software _Software.Sf_framecode Auremol _Software.Entry_ID 16504 _Software.ID 1 _Software.Name AUREMOL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16504 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16504 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16504 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16504 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16504 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16504 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16504 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16504 3 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 16504 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 16504 _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 Avance . 700 . . . 16504 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 16504 _Experiment_list.ID 1 _Experiment_list.Details . 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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16504 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16504 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16504 _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 internal direct 1.0 . . . . . . . . . 16504 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16504 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 16504 1 2 '2D 1H-1H NOESY' . . . 16504 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 THR HA H 1 4.374 0.020 . . . . . . 1 THR HA . 16504 1 2 . 1 1 1 1 THR HB H 1 4.081 0.020 . . . . . . 1 THR HB . 16504 1 3 . 1 1 1 1 THR HG21 H 1 1.378 0.020 . . . . . . 1 THR QG2 . 16504 1 4 . 1 1 1 1 THR HG22 H 1 1.378 0.020 . . . . . . 1 THR QG2 . 16504 1 5 . 1 1 1 1 THR HG23 H 1 1.378 0.020 . . . . . . 1 THR QG2 . 16504 1 6 . 1 1 2 2 VAL H H 1 8.629 0.020 . . . . . . 2 VAL H . 16504 1 7 . 1 1 2 2 VAL HA H 1 4.148 0.020 . . . . . . 2 VAL HA . 16504 1 8 . 1 1 2 2 VAL HB H 1 2.114 0.020 . . . . . . 2 VAL HB . 16504 1 9 . 1 1 2 2 VAL HG11 H 1 0.991 0.020 . . . . . . 2 VAL QG1 . 16504 1 10 . 1 1 2 2 VAL HG12 H 1 0.991 0.020 . . . . . . 2 VAL QG1 . 16504 1 11 . 1 1 2 2 VAL HG13 H 1 0.991 0.020 . . . . . . 2 VAL QG1 . 16504 1 12 . 1 1 2 2 VAL HG21 H 1 0.921 0.020 . . . . . . 2 VAL QG2 . 16504 1 13 . 1 1 2 2 VAL HG22 H 1 0.921 0.020 . . . . . . 2 VAL QG2 . 16504 1 14 . 1 1 2 2 VAL HG23 H 1 0.921 0.020 . . . . . . 2 VAL QG2 . 16504 1 15 . 1 1 3 3 PHE H H 1 7.868 0.020 . . . . . . 3 PHE H . 16504 1 16 . 1 1 3 3 PHE HA H 1 4.503 0.020 . . . . . . 3 PHE HA . 16504 1 17 . 1 1 3 3 PHE HB2 H 1 3.053 0.020 . . . . . . 3 PHE HB2 . 16504 1 18 . 1 1 3 3 PHE HB3 H 1 3.125 0.020 . . . . . . 3 PHE HB3 . 16504 1 19 . 1 1 3 3 PHE HD1 H 1 7.272 0.020 . . . . . . 3 PHE QD . 16504 1 20 . 1 1 3 3 PHE HD2 H 1 7.272 0.020 . . . . . . 3 PHE QD . 16504 1 21 . 1 1 4 4 ALA H H 1 7.937 0.020 . . . . . . 4 ALA H . 16504 1 22 . 1 1 4 4 ALA HA H 1 4.160 0.020 . . . . . . 4 ALA HA . 16504 1 23 . 1 1 4 4 ALA HB1 H 1 1.455 0.020 . . . . . . 4 ALA QB . 16504 1 24 . 1 1 4 4 ALA HB2 H 1 1.455 0.020 . . . . . . 4 ALA QB . 16504 1 25 . 1 1 4 4 ALA HB3 H 1 1.455 0.020 . . . . . . 4 ALA QB . 16504 1 26 . 1 1 5 5 PHE H H 1 7.561 0.020 . . . . . . 5 PHE H . 16504 1 27 . 1 1 5 5 PHE HA H 1 4.426 0.020 . . . . . . 5 PHE HA . 16504 1 28 . 1 1 5 5 PHE HB2 H 1 3.168 0.020 . . . . . . 5 PHE QB . 16504 1 29 . 1 1 5 5 PHE HB3 H 1 3.168 0.020 . . . . . . 5 PHE QB . 16504 1 30 . 1 1 5 5 PHE HD1 H 1 7.221 0.020 . . . . . . 5 PHE QD . 16504 1 31 . 1 1 5 5 PHE HD2 H 1 7.221 0.020 . . . . . . 5 PHE QD . 16504 1 32 . 1 1 6 6 ALA H H 1 8.210 0.020 . . . . . . 6 ALA H . 16504 1 33 . 1 1 6 6 ALA HA H 1 4.013 0.020 . . . . . . 6 ALA HA . 16504 1 34 . 1 1 6 6 ALA HB1 H 1 1.496 0.020 . . . . . . 6 ALA QB . 16504 1 35 . 1 1 6 6 ALA HB2 H 1 1.496 0.020 . . . . . . 6 ALA QB . 16504 1 36 . 1 1 6 6 ALA HB3 H 1 1.496 0.020 . . . . . . 6 ALA QB . 16504 1 37 . 1 1 7 7 SER H H 1 7.973 0.020 . . . . . . 7 SER H . 16504 1 38 . 1 1 7 7 SER HA H 1 4.158 0.020 . . . . . . 7 SER HA . 16504 1 39 . 1 1 7 7 SER HB2 H 1 3.835 0.020 . . . . . . 7 SER HB2 . 16504 1 40 . 1 1 7 7 SER HB3 H 1 3.989 0.020 . . . . . . 7 SER HB3 . 16504 1 41 . 1 1 8 8 MET H H 1 7.786 0.020 . . . . . . 8 MET H . 16504 1 42 . 1 1 8 8 MET HA H 1 4.276 0.020 . . . . . . 8 MET HA . 16504 1 43 . 1 1 8 8 MET HB2 H 1 2.085 0.020 . . . . . . 8 MET HB2 . 16504 1 44 . 1 1 8 8 MET HB3 H 1 2.190 0.020 . . . . . . 8 MET HB3 . 16504 1 45 . 1 1 8 8 MET HG2 H 1 2.557 0.020 . . . . . . 8 MET HG2 . 16504 1 46 . 1 1 8 8 MET HG3 H 1 2.628 0.020 . . . . . . 8 MET HG3 . 16504 1 47 . 1 1 9 9 LEU H H 1 8.056 0.020 . . . . . . 9 LEU H . 16504 1 48 . 1 1 9 9 LEU HA H 1 4.015 0.020 . . . . . . 9 LEU HA . 16504 1 49 . 1 1 9 9 LEU HB2 H 1 1.779 0.020 . . . . . . 9 LEU HB2 . 16504 1 50 . 1 1 9 9 LEU HB3 H 1 1.583 0.020 . . . . . . 9 LEU HB3 . 16504 1 51 . 1 1 9 9 LEU HD11 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1 52 . 1 1 9 9 LEU HD12 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1 53 . 1 1 9 9 LEU HD13 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1 54 . 1 1 9 9 LEU HD21 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1 55 . 1 1 9 9 LEU HD22 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1 56 . 1 1 9 9 LEU HD23 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1 57 . 1 1 9 9 LEU HG H 1 1.522 0.020 . . . . . . 9 LEU HG . 16504 1 58 . 1 1 10 10 CYS H H 1 8.043 0.020 . . . . . . 10 CYS H . 16504 1 59 . 1 1 10 10 CYS HA H 1 4.004 0.020 . . . . . . 10 CYS HA . 16504 1 60 . 1 1 10 10 CYS HB2 H 1 3.147 0.020 . . . . . . 10 CYS HB2 . 16504 1 61 . 1 1 10 10 CYS HB3 H 1 2.964 0.020 . . . . . . 10 CYS HB3 . 16504 1 62 . 1 1 11 11 LEU H H 1 8.044 0.020 . . . . . . 11 LEU H . 16504 1 63 . 1 1 11 11 LEU HA H 1 4.162 0.020 . . . . . . 11 LEU HA . 16504 1 64 . 1 1 11 11 LEU HB2 H 1 1.858 0.020 . . . . . . 11 LEU QB . 16504 1 65 . 1 1 11 11 LEU HB3 H 1 1.858 0.020 . . . . . . 11 LEU QB . 16504 1 66 . 1 1 11 11 LEU HD11 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1 67 . 1 1 11 11 LEU HD12 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1 68 . 1 1 11 11 LEU HD13 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1 69 . 1 1 11 11 LEU HD21 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1 70 . 1 1 11 11 LEU HD22 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1 71 . 1 1 11 11 LEU HD23 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1 72 . 1 1 11 11 LEU HG H 1 1.706 0.020 . . . . . . 11 LEU HG . 16504 1 73 . 1 1 12 12 LEU H H 1 8.618 0.020 . . . . . . 12 LEU H . 16504 1 74 . 1 1 12 12 LEU HA H 1 4.129 0.020 . . . . . . 12 LEU HA . 16504 1 75 . 1 1 12 12 LEU HB2 H 1 1.838 0.020 . . . . . . 12 LEU QB . 16504 1 76 . 1 1 12 12 LEU HB3 H 1 1.838 0.020 . . . . . . 12 LEU QB . 16504 1 77 . 1 1 12 12 LEU HD11 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1 78 . 1 1 12 12 LEU HD12 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1 79 . 1 1 12 12 LEU HD13 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1 80 . 1 1 12 12 LEU HD21 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1 81 . 1 1 12 12 LEU HD22 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1 82 . 1 1 12 12 LEU HD23 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1 83 . 1 1 12 12 LEU HG H 1 1.650 0.020 . . . . . . 12 LEU HG . 16504 1 84 . 1 1 13 13 ASN H H 1 8.246 0.020 . . . . . . 13 ASN H . 16504 1 85 . 1 1 13 13 ASN HA H 1 4.644 0.020 . . . . . . 13 ASN HA . 16504 1 86 . 1 1 13 13 ASN HB2 H 1 2.888 0.020 . . . . . . 13 ASN QB . 16504 1 87 . 1 1 13 13 ASN HB3 H 1 2.888 0.020 . . . . . . 13 ASN QB . 16504 1 88 . 1 1 13 13 ASN HD21 H 1 7.530 0.020 . . . . . . 13 ASN HD21 . 16504 1 89 . 1 1 13 13 ASN HD22 H 1 6.501 0.020 . . . . . . 13 ASN HD22 . 16504 1 90 . 1 1 14 14 SER H H 1 7.990 0.020 . . . . . . 14 SER H . 16504 1 91 . 1 1 14 14 SER HA H 1 4.496 0.020 . . . . . . 14 SER HA . 16504 1 92 . 1 1 14 14 SER HB2 H 1 4.130 0.020 . . . . . . 14 SER HB2 . 16504 1 93 . 1 1 14 14 SER HB3 H 1 4.083 0.020 . . . . . . 14 SER HB3 . 16504 1 94 . 1 1 15 15 THR H H 1 7.784 0.020 . . . . . . 15 THR H . 16504 1 95 . 1 1 15 15 THR HA H 1 4.418 0.020 . . . . . . 15 THR HA . 16504 1 96 . 1 1 15 15 THR HB H 1 4.335 0.020 . . . . . . 15 THR HB . 16504 1 97 . 1 1 15 15 THR HG21 H 1 1.296 0.020 . . . . . . 15 THR QG2 . 16504 1 98 . 1 1 15 15 THR HG22 H 1 1.296 0.020 . . . . . . 15 THR QG2 . 16504 1 99 . 1 1 15 15 THR HG23 H 1 1.296 0.020 . . . . . . 15 THR QG2 . 16504 1 100 . 1 1 16 16 VAL H H 1 7.895 0.020 . . . . . . 16 VAL H . 16504 1 101 . 1 1 16 16 VAL HA H 1 4.136 0.020 . . . . . . 16 VAL HA . 16504 1 102 . 1 1 16 16 VAL HB H 1 2.182 0.020 . . . . . . 16 VAL HB . 16504 1 103 . 1 1 16 16 VAL HG11 H 1 0.948 0.020 . . . . . . 16 VAL QG1 . 16504 1 104 . 1 1 16 16 VAL HG12 H 1 0.948 0.020 . . . . . . 16 VAL QG1 . 16504 1 105 . 1 1 16 16 VAL HG13 H 1 0.948 0.020 . . . . . . 16 VAL QG1 . 16504 1 106 . 1 1 16 16 VAL HG21 H 1 1.019 0.020 . . . . . . 16 VAL QG2 . 16504 1 107 . 1 1 16 16 VAL HG22 H 1 1.019 0.020 . . . . . . 16 VAL QG2 . 16504 1 108 . 1 1 16 16 VAL HG23 H 1 1.019 0.020 . . . . . . 16 VAL QG2 . 16504 1 109 . 1 1 17 17 ASN H H 1 7.755 0.020 . . . . . . 17 ASN H . 16504 1 110 . 1 1 17 17 ASN HA H 1 4.930 0.020 . . . . . . 17 ASN HA . 16504 1 111 . 1 1 17 17 ASN HB2 H 1 2.950 0.020 . . . . . . 17 ASN QB . 16504 1 112 . 1 1 17 17 ASN HB3 H 1 2.950 0.020 . . . . . . 17 ASN QB . 16504 1 113 . 1 1 17 17 ASN HD21 H 1 7.642 0.020 . . . . . . 17 ASN HD21 . 16504 1 114 . 1 1 17 17 ASN HD22 H 1 6.430 0.020 . . . . . . 17 ASN HD22 . 16504 1 115 . 1 1 18 18 PRO HA H 1 4.479 0.020 . . . . . . 18 PRO HA . 16504 1 116 . 1 1 18 18 PRO HB2 H 1 2.350 0.020 . . . . . . 18 PRO QB . 16504 1 117 . 1 1 18 18 PRO HB3 H 1 2.350 0.020 . . . . . . 18 PRO QB . 16504 1 118 . 1 1 18 18 PRO HD2 H 1 3.610 0.020 . . . . . . 18 PRO HD2 . 16504 1 119 . 1 1 18 18 PRO HD3 H 1 3.820 0.020 . . . . . . 18 PRO HD3 . 16504 1 120 . 1 1 18 18 PRO HG2 H 1 2.007 0.020 . . . . . . 18 PRO HG2 . 16504 1 121 . 1 1 18 18 PRO HG3 H 1 2.117 0.020 . . . . . . 18 PRO HG3 . 16504 1 122 . 1 1 19 19 ILE H H 1 7.785 0.020 . . . . . . 19 ILE H . 16504 1 123 . 1 1 19 19 ILE HA H 1 3.909 0.020 . . . . . . 19 ILE HA . 16504 1 124 . 1 1 19 19 ILE HB H 1 2.085 0.020 . . . . . . 19 ILE HB . 16504 1 125 . 1 1 19 19 ILE HD11 H 1 0.945 0.020 . . . . . . 19 ILE QD1 . 16504 1 126 . 1 1 19 19 ILE HD12 H 1 0.945 0.020 . . . . . . 19 ILE QD1 . 16504 1 127 . 1 1 19 19 ILE HD13 H 1 0.945 0.020 . . . . . . 19 ILE QD1 . 16504 1 128 . 1 1 19 19 ILE HG12 H 1 1.673 0.020 . . . . . . 19 ILE QG1 . 16504 1 129 . 1 1 19 19 ILE HG13 H 1 1.673 0.020 . . . . . . 19 ILE QG1 . 16504 1 130 . 1 1 20 20 ILE H H 1 7.680 0.020 . . . . . . 20 ILE H . 16504 1 131 . 1 1 20 20 ILE HA H 1 3.812 0.020 . . . . . . 20 ILE HA . 16504 1 132 . 1 1 20 20 ILE HB H 1 2.008 0.020 . . . . . . 20 ILE HB . 16504 1 133 . 1 1 20 20 ILE HD11 H 1 0.957 0.020 . . . . . . 20 ILE QD1 . 16504 1 134 . 1 1 20 20 ILE HD12 H 1 0.957 0.020 . . . . . . 20 ILE QD1 . 16504 1 135 . 1 1 20 20 ILE HD13 H 1 0.957 0.020 . . . . . . 20 ILE QD1 . 16504 1 136 . 1 1 20 20 ILE HG12 H 1 1.352 0.020 . . . . . . 20 ILE QG1 . 16504 1 137 . 1 1 20 20 ILE HG13 H 1 1.352 0.020 . . . . . . 20 ILE QG1 . 16504 1 138 . 1 1 21 21 TYR H H 1 8.159 0.020 . . . . . . 21 TYR H . 16504 1 139 . 1 1 21 21 TYR HA H 1 4.400 0.020 . . . . . . 21 TYR HA . 16504 1 140 . 1 1 21 21 TYR HB2 H 1 3.134 0.020 . . . . . . 21 TYR QB . 16504 1 141 . 1 1 21 21 TYR HB3 H 1 3.134 0.020 . . . . . . 21 TYR QB . 16504 1 142 . 1 1 21 21 TYR HD1 H 1 7.127 0.020 . . . . . . 21 TYR QD . 16504 1 143 . 1 1 21 21 TYR HD2 H 1 7.127 0.020 . . . . . . 21 TYR QD . 16504 1 144 . 1 1 21 21 TYR HE1 H 1 6.830 0.020 . . . . . . 21 TYR QE . 16504 1 145 . 1 1 21 21 TYR HE2 H 1 6.830 0.020 . . . . . . 21 TYR QE . 16504 1 146 . 1 1 22 22 ALA H H 1 8.204 0.020 . . . . . . 22 ALA H . 16504 1 147 . 1 1 22 22 ALA HA H 1 3.809 0.020 . . . . . . 22 ALA HA . 16504 1 148 . 1 1 22 22 ALA HB1 H 1 1.667 0.020 . . . . . . 22 ALA QB . 16504 1 149 . 1 1 22 22 ALA HB2 H 1 1.667 0.020 . . . . . . 22 ALA QB . 16504 1 150 . 1 1 22 22 ALA HB3 H 1 1.667 0.020 . . . . . . 22 ALA QB . 16504 1 151 . 1 1 23 23 LEU H H 1 8.510 0.020 . . . . . . 23 LEU H . 16504 1 152 . 1 1 23 23 LEU HA H 1 4.108 0.020 . . . . . . 23 LEU HA . 16504 1 153 . 1 1 23 23 LEU HB2 H 1 1.950 0.020 . . . . . . 23 LEU HB2 . 16504 1 154 . 1 1 23 23 LEU HB3 H 1 1.667 0.020 . . . . . . 23 LEU HB3 . 16504 1 155 . 1 1 23 23 LEU HD11 H 1 0.900 0.020 . . . . . . 23 LEU QD1 . 16504 1 156 . 1 1 23 23 LEU HD12 H 1 0.900 0.020 . . . . . . 23 LEU QD1 . 16504 1 157 . 1 1 23 23 LEU HD13 H 1 0.900 0.020 . . . . . . 23 LEU QD1 . 16504 1 158 . 1 1 23 23 LEU HD21 H 1 0.963 0.020 . . . . . . 23 LEU QD2 . 16504 1 159 . 1 1 23 23 LEU HD22 H 1 0.963 0.020 . . . . . . 23 LEU QD2 . 16504 1 160 . 1 1 23 23 LEU HD23 H 1 0.963 0.020 . . . . . . 23 LEU QD2 . 16504 1 161 . 1 1 23 23 LEU HG H 1 1.595 0.020 . . . . . . 23 LEU HG . 16504 1 162 . 1 1 24 24 ARG H H 1 8.698 0.020 . . . . . . 24 ARG H . 16504 1 163 . 1 1 24 24 ARG HA H 1 4.098 0.020 . . . . . . 24 ARG HA . 16504 1 164 . 1 1 24 24 ARG HB2 H 1 1.927 0.020 . . . . . . 24 ARG QB . 16504 1 165 . 1 1 24 24 ARG HB3 H 1 1.927 0.020 . . . . . . 24 ARG QB . 16504 1 166 . 1 1 24 24 ARG HD2 H 1 3.118 0.020 . . . . . . 24 ARG QD . 16504 1 167 . 1 1 24 24 ARG HD3 H 1 3.118 0.020 . . . . . . 24 ARG QD . 16504 1 168 . 1 1 24 24 ARG HG2 H 1 1.686 0.020 . . . . . . 24 ARG QG . 16504 1 169 . 1 1 24 24 ARG HG3 H 1 1.686 0.020 . . . . . . 24 ARG QG . 16504 1 170 . 1 1 25 25 SER H H 1 8.136 0.020 . . . . . . 25 SER H . 16504 1 171 . 1 1 25 25 SER HA H 1 4.148 0.020 . . . . . . 25 SER HA . 16504 1 172 . 1 1 25 25 SER HB2 H 1 3.794 0.020 . . . . . . 25 SER HB2 . 16504 1 173 . 1 1 25 25 SER HB3 H 1 3.976 0.020 . . . . . . 25 SER HB3 . 16504 1 174 . 1 1 26 26 LYS H H 1 7.916 0.020 . . . . . . 26 LYS H . 16504 1 175 . 1 1 26 26 LYS HA H 1 4.099 0.020 . . . . . . 26 LYS HA . 16504 1 176 . 1 1 26 26 LYS HB2 H 1 2.014 0.020 . . . . . . 26 LYS QB . 16504 1 177 . 1 1 26 26 LYS HB3 H 1 2.014 0.020 . . . . . . 26 LYS QB . 16504 1 178 . 1 1 26 26 LYS HD2 H 1 1.642 0.020 . . . . . . 26 LYS HD2 . 16504 1 179 . 1 1 26 26 LYS HD3 H 1 1.728 0.020 . . . . . . 26 LYS HD3 . 16504 1 180 . 1 1 26 26 LYS HE2 H 1 2.944 0.020 . . . . . . 26 LYS QE . 16504 1 181 . 1 1 26 26 LYS HE3 H 1 2.944 0.020 . . . . . . 26 LYS QE . 16504 1 182 . 1 1 26 26 LYS HG2 H 1 1.485 0.020 . . . . . . 26 LYS HG2 . 16504 1 183 . 1 1 26 26 LYS HG3 H 1 1.342 0.020 . . . . . . 26 LYS HG3 . 16504 1 184 . 1 1 27 27 ASP H H 1 8.263 0.020 . . . . . . 27 ASP H . 16504 1 185 . 1 1 27 27 ASP HA H 1 4.560 0.020 . . . . . . 27 ASP HA . 16504 1 186 . 1 1 27 27 ASP HB2 H 1 2.954 0.020 . . . . . . 27 ASP HB2 . 16504 1 187 . 1 1 27 27 ASP HB3 H 1 3.058 0.020 . . . . . . 27 ASP HB3 . 16504 1 188 . 1 1 28 28 LEU H H 1 8.328 0.020 . . . . . . 28 LEU H . 16504 1 189 . 1 1 28 28 LEU HA H 1 4.191 0.020 . . . . . . 28 LEU HA . 16504 1 190 . 1 1 28 28 LEU HB2 H 1 1.825 0.020 . . . . . . 28 LEU HB2 . 16504 1 191 . 1 1 28 28 LEU HB3 H 1 1.655 0.020 . . . . . . 28 LEU HB3 . 16504 1 192 . 1 1 28 28 LEU HD11 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1 193 . 1 1 28 28 LEU HD12 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1 194 . 1 1 28 28 LEU HD13 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1 195 . 1 1 28 28 LEU HD21 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1 196 . 1 1 28 28 LEU HD22 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1 197 . 1 1 28 28 LEU HD23 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1 198 . 1 1 28 28 LEU HG H 1 1.505 0.020 . . . . . . 28 LEU HG . 16504 1 199 . 1 1 29 29 ARG H H 1 8.122 0.020 . . . . . . 29 ARG H . 16504 1 200 . 1 1 29 29 ARG HA H 1 4.124 0.020 . . . . . . 29 ARG HA . 16504 1 201 . 1 1 29 29 ARG HB2 H 1 1.927 0.020 . . . . . . 29 ARG HB2 . 16504 1 202 . 1 1 29 29 ARG HB3 H 1 1.978 0.020 . . . . . . 29 ARG HB3 . 16504 1 203 . 1 1 29 29 ARG HD2 H 1 3.373 0.020 . . . . . . 29 ARG HD2 . 16504 1 204 . 1 1 29 29 ARG HD3 H 1 3.413 0.020 . . . . . . 29 ARG HD3 . 16504 1 205 . 1 1 29 29 ARG HG2 H 1 1.661 0.020 . . . . . . 29 ARG QG . 16504 1 206 . 1 1 29 29 ARG HG3 H 1 1.661 0.020 . . . . . . 29 ARG QG . 16504 1 207 . 1 1 30 30 HIS H H 1 8.150 0.020 . . . . . . 30 HIS H . 16504 1 208 . 1 1 30 30 HIS HA H 1 4.458 0.020 . . . . . . 30 HIS HA . 16504 1 209 . 1 1 30 30 HIS HB2 H 1 3.389 0.020 . . . . . . 30 HIS HB2 . 16504 1 210 . 1 1 30 30 HIS HB3 H 1 3.440 0.020 . . . . . . 30 HIS HB3 . 16504 1 211 . 1 1 30 30 HIS HD2 H 1 7.359 0.020 . . . . . . 30 HIS HD2 . 16504 1 212 . 1 1 31 31 ALA H H 1 8.277 0.020 . . . . . . 31 ALA H . 16504 1 213 . 1 1 31 31 ALA HA H 1 4.142 0.020 . . . . . . 31 ALA HA . 16504 1 214 . 1 1 31 31 ALA HB1 H 1 1.503 0.020 . . . . . . 31 ALA QB . 16504 1 215 . 1 1 31 31 ALA HB2 H 1 1.503 0.020 . . . . . . 31 ALA QB . 16504 1 216 . 1 1 31 31 ALA HB3 H 1 1.503 0.020 . . . . . . 31 ALA QB . 16504 1 217 . 1 1 32 32 PHE H H 1 8.417 0.020 . . . . . . 32 PHE H . 16504 1 218 . 1 1 32 32 PHE HA H 1 4.489 0.020 . . . . . . 32 PHE HA . 16504 1 219 . 1 1 32 32 PHE HB2 H 1 3.221 0.020 . . . . . . 32 PHE HB2 . 16504 1 220 . 1 1 32 32 PHE HB3 H 1 3.269 0.020 . . . . . . 32 PHE HB3 . 16504 1 221 . 1 1 32 32 PHE HD1 H 1 7.288 0.020 . . . . . . 32 PHE QD . 16504 1 222 . 1 1 32 32 PHE HD2 H 1 7.288 0.020 . . . . . . 32 PHE QD . 16504 1 223 . 1 1 33 33 ARG H H 1 8.077 0.020 . . . . . . 33 ARG H . 16504 1 224 . 1 1 33 33 ARG HA H 1 4.219 0.020 . . . . . . 33 ARG HA . 16504 1 225 . 1 1 33 33 ARG HB2 H 1 1.971 0.020 . . . . . . 33 ARG QB . 16504 1 226 . 1 1 33 33 ARG HB3 H 1 1.971 0.020 . . . . . . 33 ARG QB . 16504 1 227 . 1 1 33 33 ARG HG2 H 1 1.832 0.020 . . . . . . 33 ARG HG2 . 16504 1 228 . 1 1 33 33 ARG HG3 H 1 1.779 0.020 . . . . . . 33 ARG HG3 . 16504 1 229 . 1 1 34 34 SER H H 1 7.893 0.020 . . . . . . 34 SER H . 16504 1 230 . 1 1 34 34 SER HA H 1 4.384 0.020 . . . . . . 34 SER HA . 16504 1 231 . 1 1 34 34 SER HB2 H 1 3.879 0.020 . . . . . . 34 SER HB2 . 16504 1 232 . 1 1 34 34 SER HB3 H 1 3.981 0.020 . . . . . . 34 SER HB3 . 16504 1 233 . 1 1 35 35 MET H H 1 7.799 0.020 . . . . . . 35 MET H . 16504 1 234 . 1 1 35 35 MET HA H 1 4.309 0.020 . . . . . . 35 MET HA . 16504 1 235 . 1 1 35 35 MET HB2 H 1 1.886 0.020 . . . . . . 35 MET HB2 . 16504 1 236 . 1 1 35 35 MET HB3 H 1 1.781 0.020 . . . . . . 35 MET HB3 . 16504 1 237 . 1 1 35 35 MET HG2 H 1 2.364 0.020 . . . . . . 35 MET HG2 . 16504 1 238 . 1 1 35 35 MET HG3 H 1 2.472 0.020 . . . . . . 35 MET HG3 . 16504 1 239 . 1 1 36 36 PHE H H 1 7.743 0.020 . . . . . . 36 PHE H . 16504 1 240 . 1 1 36 36 PHE HA H 1 4.927 0.020 . . . . . . 36 PHE HA . 16504 1 241 . 1 1 36 36 PHE HB2 H 1 2.873 0.020 . . . . . . 36 PHE HB2 . 16504 1 242 . 1 1 36 36 PHE HB3 H 1 3.117 0.020 . . . . . . 36 PHE HB3 . 16504 1 243 . 1 1 36 36 PHE HD1 H 1 7.221 0.020 . . . . . . 36 PHE QD . 16504 1 244 . 1 1 36 36 PHE HD2 H 1 7.221 0.020 . . . . . . 36 PHE QD . 16504 1 245 . 1 1 37 37 PRO HA H 1 4.517 0.020 . . . . . . 37 PRO HA . 16504 1 246 . 1 1 37 37 PRO HB2 H 1 2.343 0.020 . . . . . . 37 PRO QB . 16504 1 247 . 1 1 37 37 PRO HB3 H 1 2.343 0.020 . . . . . . 37 PRO QB . 16504 1 248 . 1 1 37 37 PRO HD2 H 1 3.580 0.020 . . . . . . 37 PRO HD2 . 16504 1 249 . 1 1 37 37 PRO HD3 H 1 3.717 0.020 . . . . . . 37 PRO HD3 . 16504 1 250 . 1 1 37 37 PRO HG2 H 1 2.038 0.020 . . . . . . 37 PRO QG . 16504 1 251 . 1 1 37 37 PRO HG3 H 1 2.038 0.020 . . . . . . 37 PRO QG . 16504 1 252 . 1 1 38 38 SER H H 1 8.097 0.020 . . . . . . 38 SER H . 16504 1 253 . 1 1 38 38 SER HA H 1 4.531 0.020 . . . . . . 38 SER HA . 16504 1 254 . 1 1 38 38 SER HB2 H 1 3.914 0.020 . . . . . . 38 SER HB2 . 16504 1 255 . 1 1 38 38 SER HB3 H 1 3.982 0.020 . . . . . . 38 SER HB3 . 16504 1 256 . 1 1 39 39 ALA H H 1 8.217 0.020 . . . . . . 39 ALA H . 16504 1 257 . 1 1 39 39 ALA HA H 1 4.265 0.020 . . . . . . 39 ALA HA . 16504 1 258 . 1 1 39 39 ALA HB1 H 1 1.367 0.020 . . . . . . 39 ALA QB . 16504 1 259 . 1 1 39 39 ALA HB2 H 1 1.367 0.020 . . . . . . 39 ALA QB . 16504 1 260 . 1 1 39 39 ALA HB3 H 1 1.367 0.020 . . . . . . 39 ALA QB . 16504 1 stop_ save_