data_6455 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6455 _Entry.Title ; 1H, 13C, and 15N Chemical shift Assignments for crambin in acetone-water (3:1) mixed solvent ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-01-11 _Entry.Accession_date 2005-01-11 _Entry.Last_release_date 2005-01-11 _Entry.Original_release_date 2005-01-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Hee-Chul Ahn . . . . 6455 2 Nenad Juranic . . . . 6455 3 John Markley . L. . . 6455 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6455 coupling_constants 1 6455 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 168 6455 '15N chemical shifts' 43 6455 '1H chemical shifts' 272 6455 'coupling constants' 19 6455 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 1 . . 2006-06-26 . original BMRB . 6455 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6504 'crambin in DPC micelles' 6455 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 6455 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16569017 _Citation.Full_citation . _Citation.Title ; Three-dimensional structure of the water-insoluble protein crambin in dodecylphosphocholine micelles and its minimal solvent-exposed surface ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 128 _Citation.Journal_issue 13 _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 4398 _Citation.Page_last 4404 _Citation.Year 2006 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hee-Chul Ahn . . . . 6455 1 2 Nenad Juranic . . . . 6455 1 3 Slobodan Macura . . . . 6455 1 4 John Markley . L. . . 6455 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6455 _Assembly.ID 1 _Assembly.Name crambin _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6455 1 stop_ 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 crambin 1 $crambin . . . native . . . . . 6455 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 6455 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 6455 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 6455 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID crambin abbreviation 6455 1 crambin system 6455 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_crambin _Entity.Sf_category entity _Entity.Sf_framecode crambin _Entity.Entry_ID 6455 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name crambin _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 ; TTCCPSIVARSNFNVCRLPG TPEALCATYTGCIIIPGATC PGDYAN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2010-09-18 _Entity.DB_query_revised_last_date 2010-09-11 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 BMRB 6504 . crambin . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 2 no BMRB 90 . crambin . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 3 no PDB 1CCM . 'Direct Noe Refinement Of Crambin From 2d Nmr Data Using A Slow-Cooling Annealing Protocol' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 4 no PDB 1CCN . 'Direct Noe Refinement Of Crambin From 2d Nmr Data Using A Slow-Cooling Annealing Protocol' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 5 no PDB 1CNR . 'Correlated Disorder Of The Pure Pro22(Slash)leu25 Form Of Crambin At 150k Refined To 1.05 Angstroms Resolution' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 6 no PDB 1YV8 . 'Solution Structure Of Crambin In AcetoneWATER MIXED SOLVENT' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 7 no PDB 1YVA . 'Nmr Solution Structure Of Crambin In Dpc Micelles' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 8 no PDB 2EYA . 'Dmso Refined Solution Structure Of Crambin In AcetoneWATER' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 9 no PDB 2EYB . 'Water Refined Solution Structure Of Crambin In AcetoneWATER' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 10 no PDB 2EYC . 'Dmso Refined Solution Structure Of Crambin In Dpc Micelles' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 11 no PDB 2EYD . 'Water Refined Solution Structure Of Crambin In Dpc Micelles' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 12 no PDB 2FD7 . 'X-Ray Crystal Structure Of Chemically Synthesized Crambin' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 13 no PDB 2FD9 . 'X-Ray Crystal Structure Of Chemically Synthesized Crambin- {alpha}carboxamide' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 14 no SP P01542 . 'RecName: Full=Crambin' . . . . . 100.00 46 100.00 100.00 1.66e-17 . . . . 6455 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID crambin abbreviation 6455 1 crambin common 6455 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 . 6455 1 2 . THR . 6455 1 3 . CYS . 6455 1 4 . CYS . 6455 1 5 . PRO . 6455 1 6 . SER . 6455 1 7 . ILE . 6455 1 8 . VAL . 6455 1 9 . ALA . 6455 1 10 . ARG . 6455 1 11 . SER . 6455 1 12 . ASN . 6455 1 13 . PHE . 6455 1 14 . ASN . 6455 1 15 . VAL . 6455 1 16 . CYS . 6455 1 17 . ARG . 6455 1 18 . LEU . 6455 1 19 . PRO . 6455 1 20 . GLY . 6455 1 21 . THR . 6455 1 22 . PRO . 6455 1 23 . GLU . 6455 1 24 . ALA . 6455 1 25 . LEU . 6455 1 26 . CYS . 6455 1 27 . ALA . 6455 1 28 . THR . 6455 1 29 . TYR . 6455 1 30 . THR . 6455 1 31 . GLY . 6455 1 32 . CYS . 6455 1 33 . ILE . 6455 1 34 . ILE . 6455 1 35 . ILE . 6455 1 36 . PRO . 6455 1 37 . GLY . 6455 1 38 . ALA . 6455 1 39 . THR . 6455 1 40 . CYS . 6455 1 41 . PRO . 6455 1 42 . GLY . 6455 1 43 . ASP . 6455 1 44 . TYR . 6455 1 45 . ALA . 6455 1 46 . ASN . 6455 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 6455 1 . THR 2 2 6455 1 . CYS 3 3 6455 1 . CYS 4 4 6455 1 . PRO 5 5 6455 1 . SER 6 6 6455 1 . ILE 7 7 6455 1 . VAL 8 8 6455 1 . ALA 9 9 6455 1 . ARG 10 10 6455 1 . SER 11 11 6455 1 . ASN 12 12 6455 1 . PHE 13 13 6455 1 . ASN 14 14 6455 1 . VAL 15 15 6455 1 . CYS 16 16 6455 1 . ARG 17 17 6455 1 . LEU 18 18 6455 1 . PRO 19 19 6455 1 . GLY 20 20 6455 1 . THR 21 21 6455 1 . PRO 22 22 6455 1 . GLU 23 23 6455 1 . ALA 24 24 6455 1 . LEU 25 25 6455 1 . CYS 26 26 6455 1 . ALA 27 27 6455 1 . THR 28 28 6455 1 . TYR 29 29 6455 1 . THR 30 30 6455 1 . GLY 31 31 6455 1 . CYS 32 32 6455 1 . ILE 33 33 6455 1 . ILE 34 34 6455 1 . ILE 35 35 6455 1 . PRO 36 36 6455 1 . GLY 37 37 6455 1 . ALA 38 38 6455 1 . THR 39 39 6455 1 . CYS 40 40 6455 1 . PRO 41 41 6455 1 . GLY 42 42 6455 1 . ASP 43 43 6455 1 . TYR 44 44 6455 1 . ALA 45 45 6455 1 . ASN 46 46 6455 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 6455 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $crambin . 3721 organism . 'Crambe abyssinica' 'Abyssinian crambe' . . Eukaryota Viridiplantae Crambe abyssinica . . . . . . . . . . . . . 6455 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 6455 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $crambin . 'recombinant technology' . . . . . . . . . . . . . . . . 6455 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6455 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 crambin '[U-13C; U-15N]' . . 1 $crambin . . 0.5 . . mM . . . . 6455 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6455 _Sample_condition_list.ID 1 _Sample_condition_list.Details acetone:water=3:1 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 temperature 298 0.2 K 6455 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 6455 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6455 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6455 _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 Varian Inova . 600 . . . 6455 1 2 spectrometer_2 Varian Inova . 800 . . . 6455 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 6455 _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 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6455 1 2 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6455 1 3 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6455 1 4 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6455 1 5 C(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6455 1 6 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6455 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6455 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect . . . . 0.251449530 . 6455 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1.0 . 6455 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect . . . . 0.101329118 . 6455 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6455 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 HNCA 1 $sample_1 . 6455 1 2 HNCACB 1 $sample_1 . 6455 1 3 CBCA(CO)NH 1 $sample_1 . 6455 1 4 HCCH-TOCSY 1 $sample_1 . 6455 1 5 C(CO)NH 1 $sample_1 . 6455 1 6 HNCO 1 $sample_1 . 6455 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.Ambiguity_set_ID _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 CA C 13 62.021 0.4 . 1 . . . . . . . . . 6455 1 2 . 1 1 1 1 THR CB C 13 69.506 0.4 . 1 . . . . . . . . . 6455 1 3 . 1 1 1 1 THR CG2 C 13 21.967 0.4 . 1 . . . . . . . . . 6455 1 4 . 1 1 1 1 THR C C 13 170.162 0.4 . 1 . . . . . . . . . 6455 1 5 . 1 1 1 1 THR HA H 1 4.439 0.05 . 1 . . . . . . . . . 6455 1 6 . 1 1 1 1 THR HB H 1 4.219 0.05 . 1 . . . . . . . . . 6455 1 7 . 1 1 1 1 THR HG21 H 1 1.187 0.05 . 1 . . . . . . . . . 6455 1 8 . 1 1 1 1 THR HG22 H 1 1.187 0.05 . 1 . . . . . . . . . 6455 1 9 . 1 1 1 1 THR HG23 H 1 1.187 0.05 . 1 . . . . . . . . . 6455 1 10 . 1 1 2 2 THR CA C 13 61.833 0.4 . 1 . . . . . . . . . 6455 1 11 . 1 1 2 2 THR CB C 13 70.662 0.4 . 1 . . . . . . . . . 6455 1 12 . 1 1 2 2 THR CG2 C 13 22.785 0.4 . 1 . . . . . . . . . 6455 1 13 . 1 1 2 2 THR C C 13 174.147 0.4 . 1 . . . . . . . . . 6455 1 14 . 1 1 2 2 THR H H 1 8.77 0.05 . 1 . . . . . . . . . 6455 1 15 . 1 1 2 2 THR HA H 1 5.201 0.05 . 1 . . . . . . . . . 6455 1 16 . 1 1 2 2 THR HB H 1 3.762 0.05 . 1 . . . . . . . . . 6455 1 17 . 1 1 2 2 THR HG21 H 1 0.784 0.05 . 1 . . . . . . . . . 6455 1 18 . 1 1 2 2 THR HG22 H 1 0.784 0.05 . 1 . . . . . . . . . 6455 1 19 . 1 1 2 2 THR HG23 H 1 0.784 0.05 . 1 . . . . . . . . . 6455 1 20 . 1 1 2 2 THR N N 15 121.209 0.2 . 1 . . . . . . . . . 6455 1 21 . 1 1 3 3 CYS CA C 13 54.402 0.4 . 1 . . . . . . . . . 6455 1 22 . 1 1 3 3 CYS CB C 13 42.105 0.4 . 1 . . . . . . . . . 6455 1 23 . 1 1 3 3 CYS C C 13 174.096 0.4 . 1 . . . . . . . . . 6455 1 24 . 1 1 3 3 CYS H H 1 9.15 0.05 . 1 . . . . . . . . . 6455 1 25 . 1 1 3 3 CYS HA H 1 4.998 0.05 . 1 . . . . . . . . . 6455 1 26 . 1 1 3 3 CYS HB3 H 1 2.581 0.05 . 2 . . . . . . . . . 6455 1 27 . 1 1 3 3 CYS HB2 H 1 4.651 0.05 . 2 . . . . . . . . . 6455 1 28 . 1 1 3 3 CYS N N 15 125.073 0.2 . 1 . . . . . . . . . 6455 1 29 . 1 1 4 4 CYS CA C 13 54.071 0.4 . 1 . . . . . . . . . 6455 1 30 . 1 1 4 4 CYS CB C 13 45.5 0.4 . 1 . . . . . . . . . 6455 1 31 . 1 1 4 4 CYS C C 13 173.19 0.4 . 1 . . . . . . . . . 6455 1 32 . 1 1 4 4 CYS H H 1 9.062 0.05 . 1 . . . . . . . . . 6455 1 33 . 1 1 4 4 CYS HA H 1 5.492 0.05 . 1 . . . . . . . . . 6455 1 34 . 1 1 4 4 CYS HB2 H 1 2.938 0.05 . 2 . . . . . . . . . 6455 1 35 . 1 1 4 4 CYS N N 15 122.21 0.2 . 1 . . . . . . . . . 6455 1 36 . 1 1 5 5 PRO CA C 13 64.524 0.4 . 1 . . . . . . . . . 6455 1 37 . 1 1 5 5 PRO CB C 13 32.257 0.4 . 1 . . . . . . . . . 6455 1 38 . 1 1 5 5 PRO CG C 13 27.16 0.4 . 1 . . . . . . . . . 6455 1 39 . 1 1 5 5 PRO CD C 13 51.833 0.4 . 1 . . . . . . . . . 6455 1 40 . 1 1 5 5 PRO C C 13 174.572 0.4 . 1 . . . . . . . . . 6455 1 41 . 1 1 5 5 PRO HA H 1 4.586 0.05 . 1 . . . . . . . . . 6455 1 42 . 1 1 5 5 PRO HB3 H 1 1.715 0.05 . 2 . . . . . . . . . 6455 1 43 . 1 1 5 5 PRO HB2 H 1 2.021 0.05 . 2 . . . . . . . . . 6455 1 44 . 1 1 5 5 PRO HG2 H 1 2.266 0.05 . 2 . . . . . . . . . 6455 1 45 . 1 1 5 5 PRO HD2 H 1 3.843 0.05 . 2 . . . . . . . . . 6455 1 46 . 1 1 5 5 PRO HD3 H 1 4.072 0.05 . 2 . . . . . . . . . 6455 1 47 . 1 1 6 6 SER CA C 13 57.134 0.4 . 1 . . . . . . . . . 6455 1 48 . 1 1 6 6 SER CB C 13 66.932 0.4 . 1 . . . . . . . . . 6455 1 49 . 1 1 6 6 SER C C 13 174.548 0.4 . 1 . . . . . . . . . 6455 1 50 . 1 1 6 6 SER H H 1 7.042 0.05 . 1 . . . . . . . . . 6455 1 51 . 1 1 6 6 SER HA H 1 4.831 0.05 . 1 . . . . . . . . . 6455 1 52 . 1 1 6 6 SER HB3 H 1 4.064 0.05 . 2 . . . . . . . . . 6455 1 53 . 1 1 6 6 SER HB2 H 1 4.358 0.05 . 2 . . . . . . . . . 6455 1 54 . 1 1 6 6 SER N N 15 109.54 0.2 . 1 . . . . . . . . . 6455 1 55 . 1 1 7 7 ILE CA C 13 64.585 0.4 . 1 . . . . . . . . . 6455 1 56 . 1 1 7 7 ILE CB C 13 38.629 0.4 . 1 . . . . . . . . . 6455 1 57 . 1 1 7 7 ILE CG1 C 13 29.275 0.4 . 2 . . . . . . . . . 6455 1 58 . 1 1 7 7 ILE CD1 C 13 14.224 0.4 . 1 . . . . . . . . . 6455 1 59 . 1 1 7 7 ILE CG2 C 13 18.012 0.4 . 2 . . . . . . . . . 6455 1 60 . 1 1 7 7 ILE C C 13 177.84 0.4 . 1 . . . . . . . . . 6455 1 61 . 1 1 7 7 ILE H H 1 9.241 0.05 . 1 . . . . . . . . . 6455 1 62 . 1 1 7 7 ILE HA H 1 4.152 0.05 . 1 . . . . . . . . . 6455 1 63 . 1 1 7 7 ILE HB H 1 2.024 0.05 . 1 . . . . . . . . . 6455 1 64 . 1 1 7 7 ILE HG13 H 1 1.361 0.05 . 9 . . . . . . . . . 6455 1 65 . 1 1 7 7 ILE HG12 H 1 1.75 0.05 . 9 . . . . . . . . . 6455 1 66 . 1 1 7 7 ILE HD11 H 1 1.016 0.05 . 1 . . . . . . . . . 6455 1 67 . 1 1 7 7 ILE HD12 H 1 1.016 0.05 . 1 . . . . . . . . . 6455 1 68 . 1 1 7 7 ILE HD13 H 1 1.016 0.05 . 1 . . . . . . . . . 6455 1 69 . 1 1 7 7 ILE HG21 H 1 1.061 0.05 . 4 . . . . . . . . . 6455 1 70 . 1 1 7 7 ILE HG22 H 1 1.061 0.05 . 4 . . . . . . . . . 6455 1 71 . 1 1 7 7 ILE HG23 H 1 1.061 0.05 . 4 . . . . . . . . . 6455 1 72 . 1 1 7 7 ILE N N 15 121.624 0.2 . 1 . . . . . . . . . 6455 1 73 . 1 1 8 8 VAL CA C 13 66.755 0.4 . 1 . . . . . . . . . 6455 1 74 . 1 1 8 8 VAL CB C 13 32.492 0.4 . 1 . . . . . . . . . 6455 1 75 . 1 1 8 8 VAL CG2 C 13 21.606 0.4 . 2 . . . . . . . . . 6455 1 76 . 1 1 8 8 VAL CG1 C 13 23.438 0.4 . 2 . . . . . . . . . 6455 1 77 . 1 1 8 8 VAL C C 13 177.201 0.4 . 1 . . . . . . . . . 6455 1 78 . 1 1 8 8 VAL H H 1 7.713 0.05 . 1 . . . . . . . . . 6455 1 79 . 1 1 8 8 VAL HA H 1 3.811 0.05 . 1 . . . . . . . . . 6455 1 80 . 1 1 8 8 VAL HB H 1 2.079 0.05 . 1 . . . . . . . . . 6455 1 81 . 1 1 8 8 VAL HG21 H 1 1.039 0.05 . 2 . . . . . . . . . 6455 1 82 . 1 1 8 8 VAL HG22 H 1 1.039 0.05 . 2 . . . . . . . . . 6455 1 83 . 1 1 8 8 VAL HG23 H 1 1.039 0.05 . 2 . . . . . . . . . 6455 1 84 . 1 1 8 8 VAL HG11 H 1 1.121 0.05 . 2 . . . . . . . . . 6455 1 85 . 1 1 8 8 VAL HG12 H 1 1.121 0.05 . 2 . . . . . . . . . 6455 1 86 . 1 1 8 8 VAL HG13 H 1 1.121 0.05 . 2 . . . . . . . . . 6455 1 87 . 1 1 8 8 VAL N N 15 121.826 0.2 . 1 . . . . . . . . . 6455 1 88 . 1 1 9 9 ALA CA C 13 56.089 0.4 . 1 . . . . . . . . . 6455 1 89 . 1 1 9 9 ALA CB C 13 20.089 0.4 . 1 . . . . . . . . . 6455 1 90 . 1 1 9 9 ALA C C 13 179.105 0.4 . 1 . . . . . . . . . 6455 1 91 . 1 1 9 9 ALA H H 1 8.109 0.05 . 1 . . . . . . . . . 6455 1 92 . 1 1 9 9 ALA HA H 1 4.526 0.05 . 1 . . . . . . . . . 6455 1 93 . 1 1 9 9 ALA HB1 H 1 1.735 0.05 . 1 . . . . . . . . . 6455 1 94 . 1 1 9 9 ALA HB2 H 1 1.735 0.05 . 1 . . . . . . . . . 6455 1 95 . 1 1 9 9 ALA HB3 H 1 1.735 0.05 . 1 . . . . . . . . . 6455 1 96 . 1 1 9 9 ALA N N 15 123.023 0.2 . 1 . . . . . . . . . 6455 1 97 . 1 1 10 10 ARG CA C 13 58.037 0.4 . 1 . . . . . . . . . 6455 1 98 . 1 1 10 10 ARG CB C 13 28.306 0.4 . 1 . . . . . . . . . 6455 1 99 . 1 1 10 10 ARG CG C 13 25.511 0.4 . 1 . . . . . . . . . 6455 1 100 . 1 1 10 10 ARG CD C 13 40.866 0.4 . 1 . . . . . . . . . 6455 1 101 . 1 1 10 10 ARG C C 13 177.725 0.4 . 1 . . . . . . . . . 6455 1 102 . 1 1 10 10 ARG H H 1 7.845 0.05 . 1 . . . . . . . . . 6455 1 103 . 1 1 10 10 ARG HA H 1 4.622 0.05 . 1 . . . . . . . . . 6455 1 104 . 1 1 10 10 ARG HB3 H 1 2.094 0.05 . 2 . . . . . . . . . 6455 1 105 . 1 1 10 10 ARG HB2 H 1 2.192 0.05 . 2 . . . . . . . . . 6455 1 106 . 1 1 10 10 ARG HG3 H 1 2.052 0.05 . 2 . . . . . . . . . 6455 1 107 . 1 1 10 10 ARG HG2 H 1 1.797 0.05 . 2 . . . . . . . . . 6455 1 108 . 1 1 10 10 ARG HD2 H 1 3.461 0.05 . 2 . . . . . . . . . 6455 1 109 . 1 1 10 10 ARG HE H 1 9.724 0.05 . 1 . . . . . . . . . 6455 1 110 . 1 1 10 10 ARG HH11 H 1 6.65 0.05 . 1 . . . . . . . . . 6455 1 111 . 1 1 10 10 ARG N N 15 116.254 0.2 . 1 . . . . . . . . . 6455 1 112 . 1 1 11 11 SER CA C 13 62.743 0.4 . 1 . . . . . . . . . 6455 1 113 . 1 1 11 11 SER CB C 13 63.124 0.4 . 1 . . . . . . . . . 6455 1 114 . 1 1 11 11 SER C C 13 176.704 0.4 . 1 . . . . . . . . . 6455 1 115 . 1 1 11 11 SER H H 1 8.459 0.05 . 1 . . . . . . . . . 6455 1 116 . 1 1 11 11 SER HA H 1 4.429 0.05 . 1 . . . . . . . . . 6455 1 117 . 1 1 11 11 SER HB2 H 1 4.12 0.05 . 2 . . . . . . . . . 6455 1 118 . 1 1 11 11 SER N N 15 115.579 0.2 . 1 . . . . . . . . . 6455 1 119 . 1 1 12 12 ASN CA C 13 56.453 0.4 . 1 . . . . . . . . . 6455 1 120 . 1 1 12 12 ASN CB C 13 38.548 0.4 . 1 . . . . . . . . . 6455 1 121 . 1 1 12 12 ASN C C 13 177.766 0.4 . 1 . . . . . . . . . 6455 1 122 . 1 1 12 12 ASN H H 1 8.585 0.05 . 1 . . . . . . . . . 6455 1 123 . 1 1 12 12 ASN HA H 1 4.577 0.05 . 1 . . . . . . . . . 6455 1 124 . 1 1 12 12 ASN HB3 H 1 2.754 0.05 . 2 . . . . . . . . . 6455 1 125 . 1 1 12 12 ASN HB2 H 1 3.218 0.05 . 2 . . . . . . . . . 6455 1 126 . 1 1 12 12 ASN HD21 H 1 7.603 0.05 . 2 . . . . . . . . . 6455 1 127 . 1 1 12 12 ASN HD22 H 1 6.763 0.05 . 2 . . . . . . . . . 6455 1 128 . 1 1 12 12 ASN N N 15 119.232 0.2 . 1 . . . . . . . . . 6455 1 129 . 1 1 12 12 ASN ND2 N 15 108.798 0.2 . 1 . . . . . . . . . 6455 1 130 . 1 1 13 13 PHE CA C 13 63.783 0.4 . 1 . . . . . . . . . 6455 1 131 . 1 1 13 13 PHE CB C 13 39.357 0.4 . 1 . . . . . . . . . 6455 1 132 . 1 1 13 13 PHE C C 13 176.525 0.4 . 1 . . . . . . . . . 6455 1 133 . 1 1 13 13 PHE H H 1 9.354 0.05 . 1 . . . . . . . . . 6455 1 134 . 1 1 13 13 PHE HA H 1 3.986 0.05 . 1 . . . . . . . . . 6455 1 135 . 1 1 13 13 PHE HB3 H 1 3.582 0.05 . 2 . . . . . . . . . 6455 1 136 . 1 1 13 13 PHE HB2 H 1 3.85 0.05 . 2 . . . . . . . . . 6455 1 137 . 1 1 13 13 PHE HD1 H 1 7.237 0.05 . 3 . . . . . . . . . 6455 1 138 . 1 1 13 13 PHE HE1 H 1 7.461 0.05 . 3 . . . . . . . . . 6455 1 139 . 1 1 13 13 PHE N N 15 124.924 0.2 . 1 . . . . . . . . . 6455 1 140 . 1 1 14 14 ASN CA C 13 56.253 0.4 . 1 . . . . . . . . . 6455 1 141 . 1 1 14 14 ASN CB C 13 37.941 0.4 . 1 . . . . . . . . . 6455 1 142 . 1 1 14 14 ASN C C 13 178.443 0.4 . 1 . . . . . . . . . 6455 1 143 . 1 1 14 14 ASN H H 1 8.834 0.05 . 1 . . . . . . . . . 6455 1 144 . 1 1 14 14 ASN HA H 1 4.45 0.05 . 1 . . . . . . . . . 6455 1 145 . 1 1 14 14 ASN HB3 H 1 2.813 0.05 . 2 . . . . . . . . . 6455 1 146 . 1 1 14 14 ASN HB2 H 1 3.338 0.05 . 2 . . . . . . . . . 6455 1 147 . 1 1 14 14 ASN HD21 H 1 7.824 0.05 . 2 . . . . . . . . . 6455 1 148 . 1 1 14 14 ASN HD22 H 1 7.099 0.05 . 2 . . . . . . . . . 6455 1 149 . 1 1 14 14 ASN N N 15 118.841 0.2 . 1 . . . . . . . . . 6455 1 150 . 1 1 14 14 ASN ND2 N 15 108.1 0.2 . 1 . . . . . . . . . 6455 1 151 . 1 1 15 15 VAL CA C 13 67.318 0.4 . 1 . . . . . . . . . 6455 1 152 . 1 1 15 15 VAL CB C 13 32.147 0.4 . 1 . . . . . . . . . 6455 1 153 . 1 1 15 15 VAL CG2 C 13 22.254 0.4 . 2 . . . . . . . . . 6455 1 154 . 1 1 15 15 VAL CG1 C 13 23.956 0.4 . 2 . . . . . . . . . 6455 1 155 . 1 1 15 15 VAL C C 13 177.388 0.4 . 1 . . . . . . . . . 6455 1 156 . 1 1 15 15 VAL H H 1 8.261 0.05 . 1 . . . . . . . . . 6455 1 157 . 1 1 15 15 VAL HA H 1 3.736 0.05 . 1 . . . . . . . . . 6455 1 158 . 1 1 15 15 VAL HB H 1 2.274 0.05 . 1 . . . . . . . . . 6455 1 159 . 1 1 15 15 VAL HG21 H 1 1.031 0.05 . 2 . . . . . . . . . 6455 1 160 . 1 1 15 15 VAL HG22 H 1 1.031 0.05 . 2 . . . . . . . . . 6455 1 161 . 1 1 15 15 VAL HG23 H 1 1.031 0.05 . 2 . . . . . . . . . 6455 1 162 . 1 1 15 15 VAL HG11 H 1 1.205 0.05 . 2 . . . . . . . . . 6455 1 163 . 1 1 15 15 VAL HG12 H 1 1.205 0.05 . 2 . . . . . . . . . 6455 1 164 . 1 1 15 15 VAL HG13 H 1 1.205 0.05 . 2 . . . . . . . . . 6455 1 165 . 1 1 15 15 VAL N N 15 119.558 0.2 . 1 . . . . . . . . . 6455 1 166 . 1 1 16 16 CYS CA C 13 59.4 0.4 . 1 . . . . . . . . . 6455 1 167 . 1 1 16 16 CYS CB C 13 38.578 0.4 . 1 . . . . . . . . . 6455 1 168 . 1 1 16 16 CYS C C 13 175.395 0.4 . 1 . . . . . . . . . 6455 1 169 . 1 1 16 16 CYS H H 1 8.196 0.05 . 1 . . . . . . . . . 6455 1 170 . 1 1 16 16 CYS HA H 1 4.13 0.05 . 1 . . . . . . . . . 6455 1 171 . 1 1 16 16 CYS HB3 H 1 3.243 0.05 . 2 . . . . . . . . . 6455 1 172 . 1 1 16 16 CYS HB2 H 1 3.557 0.05 . 2 . . . . . . . . . 6455 1 173 . 1 1 16 16 CYS N N 15 118.505 0.2 . 1 . . . . . . . . . 6455 1 174 . 1 1 17 17 ARG CA C 13 56.843 0.4 . 1 . . . . . . . . . 6455 1 175 . 1 1 17 17 ARG CB C 13 30.3 0.4 . 1 . . . . . . . . . 6455 1 176 . 1 1 17 17 ARG CG C 13 27.648 0.4 . 1 . . . . . . . . . 6455 1 177 . 1 1 17 17 ARG CD C 13 42.621 0.4 . 1 . . . . . . . . . 6455 1 178 . 1 1 17 17 ARG C C 13 178.722 0.4 . 1 . . . . . . . . . 6455 1 179 . 1 1 17 17 ARG H H 1 7.85 0.05 . 1 . . . . . . . . . 6455 1 180 . 1 1 17 17 ARG HA H 1 4.088 0.05 . 1 . . . . . . . . . 6455 1 181 . 1 1 17 17 ARG HB3 H 1 1.73 0.05 . 2 . . . . . . . . . 6455 1 182 . 1 1 17 17 ARG HB2 H 1 1.892 0.05 . 2 . . . . . . . . . 6455 1 183 . 1 1 17 17 ARG HG2 H 1 1.317 0.05 . 2 . . . . . . . . . 6455 1 184 . 1 1 17 17 ARG HD3 H 1 2.661 0.05 . 2 . . . . . . . . . 6455 1 185 . 1 1 17 17 ARG HD2 H 1 3.342 0.05 . 2 . . . . . . . . . 6455 1 186 . 1 1 17 17 ARG HE H 1 7.556 0.05 . 1 . . . . . . . . . 6455 1 187 . 1 1 17 17 ARG N N 15 116.046 0.2 . 1 . . . . . . . . . 6455 1 188 . 1 1 18 18 LEU CA C 13 60.504 0.4 . 1 . . . . . . . . . 6455 1 189 . 1 1 18 18 LEU CB C 13 39.7 0.4 . 1 . . . . . . . . . 6455 1 190 . 1 1 18 18 LEU H H 1 7.672 0.05 . 1 . . . . . . . . . 6455 1 191 . 1 1 18 18 LEU HA H 1 4.258 0.05 . 1 . . . . . . . . . 6455 1 192 . 1 1 18 18 LEU HB3 H 1 1.698 0.05 . 2 . . . . . . . . . 6455 1 193 . 1 1 18 18 LEU HB2 H 1 2.11 0.05 . 2 . . . . . . . . . 6455 1 194 . 1 1 18 18 LEU HD11 H 1 1.047 0.05 . 2 . . . . . . . . . 6455 1 195 . 1 1 18 18 LEU HD12 H 1 1.047 0.05 . 2 . . . . . . . . . 6455 1 196 . 1 1 18 18 LEU HD13 H 1 1.047 0.05 . 2 . . . . . . . . . 6455 1 197 . 1 1 18 18 LEU HD21 H 1 0.964 0.05 . 2 . . . . . . . . . 6455 1 198 . 1 1 18 18 LEU HD22 H 1 0.964 0.05 . 2 . . . . . . . . . 6455 1 199 . 1 1 18 18 LEU HD23 H 1 0.964 0.05 . 2 . . . . . . . . . 6455 1 200 . 1 1 18 18 LEU N N 15 122.095 0.2 . 1 . . . . . . . . . 6455 1 201 . 1 1 19 19 PRO CA C 13 64.44 0.4 . 1 . . . . . . . . . 6455 1 202 . 1 1 19 19 PRO CB C 13 32.006 0.4 . 1 . . . . . . . . . 6455 1 203 . 1 1 19 19 PRO CG C 13 28.124 0.4 . 1 . . . . . . . . . 6455 1 204 . 1 1 19 19 PRO CD C 13 50.39 0.4 . 1 . . . . . . . . . 6455 1 205 . 1 1 19 19 PRO C C 13 176.261 0.4 . 1 . . . . . . . . . 6455 1 206 . 1 1 19 19 PRO HA H 1 4.708 0.05 . 1 . . . . . . . . . 6455 1 207 . 1 1 19 19 PRO HB3 H 1 2.021 0.05 . 2 . . . . . . . . . 6455 1 208 . 1 1 19 19 PRO HB2 H 1 2.293 0.05 . 2 . . . . . . . . . 6455 1 209 . 1 1 19 19 PRO HG2 H 1 2.032 0.05 . 2 . . . . . . . . . 6455 1 210 . 1 1 19 19 PRO HD2 H 1 3.713 0.05 . 2 . . . . . . . . . 6455 1 211 . 1 1 19 19 PRO HD3 H 1 4.103 0.05 . 2 . . . . . . . . . 6455 1 212 . 1 1 20 20 GLY CA C 13 44.909 0.4 . 1 . . . . . . . . . 6455 1 213 . 1 1 20 20 GLY C C 13 173.202 0.4 . 1 . . . . . . . . . 6455 1 214 . 1 1 20 20 GLY H H 1 8.272 0.05 . 1 . . . . . . . . . 6455 1 215 . 1 1 20 20 GLY HA3 H 1 3.602 0.05 . 2 . . . . . . . . . 6455 1 216 . 1 1 20 20 GLY HA2 H 1 4.371 0.05 . 2 . . . . . . . . . 6455 1 217 . 1 1 20 20 GLY N N 15 104.572 0.2 . 1 . . . . . . . . . 6455 1 218 . 1 1 21 21 THR CA C 13 61.199 0.4 . 1 . . . . . . . . . 6455 1 219 . 1 1 21 21 THR CG2 C 13 23.5 0.4 . 1 . . . . . . . . . 6455 1 220 . 1 1 21 21 THR H H 1 7.005 0.05 . 1 . . . . . . . . . 6455 1 221 . 1 1 21 21 THR HA H 1 4.177 0.05 . 1 . . . . . . . . . 6455 1 222 . 1 1 21 21 THR HB H 1 4.122 0.05 . 1 . . . . . . . . . 6455 1 223 . 1 1 21 21 THR HG21 H 1 1.372 0.05 . 1 . . . . . . . . . 6455 1 224 . 1 1 21 21 THR HG22 H 1 1.372 0.05 . 1 . . . . . . . . . 6455 1 225 . 1 1 21 21 THR HG23 H 1 1.372 0.05 . 1 . . . . . . . . . 6455 1 226 . 1 1 21 21 THR N N 15 117.876 0.2 . 1 . . . . . . . . . 6455 1 227 . 1 1 22 22 PRO CA C 13 64.315 0.4 . 1 . . . . . . . . . 6455 1 228 . 1 1 22 22 PRO CB C 13 33.32 0.4 . 1 . . . . . . . . . 6455 1 229 . 1 1 22 22 PRO CG C 13 28.259 0.4 . 1 . . . . . . . . . 6455 1 230 . 1 1 22 22 PRO CD C 13 51.725 0.4 . 1 . . . . . . . . . 6455 1 231 . 1 1 22 22 PRO C C 13 177.214 0.4 . 1 . . . . . . . . . 6455 1 232 . 1 1 22 22 PRO HA H 1 4.432 0.05 . 1 . . . . . . . . . 6455 1 233 . 1 1 22 22 PRO HB3 H 1 1.96 0.05 . 2 . . . . . . . . . 6455 1 234 . 1 1 22 22 PRO HB2 H 1 2.69 0.05 . 2 . . . . . . . . . 6455 1 235 . 1 1 22 22 PRO HG2 H 1 2.219 0.05 . 2 . . . . . . . . . 6455 1 236 . 1 1 22 22 PRO HD2 H 1 3.714 0.05 . 2 . . . . . . . . . 6455 1 237 . 1 1 22 22 PRO HD3 H 1 4.156 0.05 . 2 . . . . . . . . . 6455 1 238 . 1 1 23 23 GLU CA C 13 61.773 0.4 . 1 . . . . . . . . . 6455 1 239 . 1 1 23 23 GLU CB C 13 30.543 0.4 . 1 . . . . . . . . . 6455 1 240 . 1 1 23 23 GLU CG C 13 37.04 0.4 . 1 . . . . . . . . . 6455 1 241 . 1 1 23 23 GLU C C 13 178.072 0.4 . 1 . . . . . . . . . 6455 1 242 . 1 1 23 23 GLU H H 1 9.311 0.05 . 1 . . . . . . . . . 6455 1 243 . 1 1 23 23 GLU HA H 1 3.732 0.05 . 1 . . . . . . . . . 6455 1 244 . 1 1 23 23 GLU HB2 H 1 2.23 0.05 . 2 . . . . . . . . . 6455 1 245 . 1 1 23 23 GLU HG3 H 1 2.407 0.05 . 2 . . . . . . . . . 6455 1 246 . 1 1 23 23 GLU HG2 H 1 2.551 0.05 . 2 . . . . . . . . . 6455 1 247 . 1 1 23 23 GLU N N 15 124.766 0.2 . 1 . . . . . . . . . 6455 1 248 . 1 1 24 24 ALA CA C 13 56 0.4 . 1 . . . . . . . . . 6455 1 249 . 1 1 24 24 ALA CB C 13 18.808 0.4 . 1 . . . . . . . . . 6455 1 250 . 1 1 24 24 ALA C C 13 180.056 0.4 . 1 . . . . . . . . . 6455 1 251 . 1 1 24 24 ALA H H 1 9.506 0.05 . 1 . . . . . . . . . 6455 1 252 . 1 1 24 24 ALA HA H 1 4.137 0.05 . 1 . . . . . . . . . 6455 1 253 . 1 1 24 24 ALA HB1 H 1 1.499 0.05 . 1 . . . . . . . . . 6455 1 254 . 1 1 24 24 ALA HB2 H 1 1.499 0.05 . 1 . . . . . . . . . 6455 1 255 . 1 1 24 24 ALA HB3 H 1 1.499 0.05 . 1 . . . . . . . . . 6455 1 256 . 1 1 24 24 ALA N N 15 118.88 0.2 . 1 . . . . . . . . . 6455 1 257 . 1 1 25 25 LEU CA C 13 57.76 0.4 . 1 . . . . . . . . . 6455 1 258 . 1 1 25 25 LEU CB C 13 42.179 0.4 . 1 . . . . . . . . . 6455 1 259 . 1 1 25 25 LEU CG C 13 28.117 0.4 . 1 . . . . . . . . . 6455 1 260 . 1 1 25 25 LEU CD1 C 13 24.802 0.4 . 2 . . . . . . . . . 6455 1 261 . 1 1 25 25 LEU C C 13 178.068 0.4 . 1 . . . . . . . . . 6455 1 262 . 1 1 25 25 LEU H H 1 7.082 0.05 . 1 . . . . . . . . . 6455 1 263 . 1 1 25 25 LEU HA H 1 4.213 0.05 . 1 . . . . . . . . . 6455 1 264 . 1 1 25 25 LEU HB3 H 1 1.709 0.05 . 2 . . . . . . . . . 6455 1 265 . 1 1 25 25 LEU HB2 H 1 1.762 0.05 . 2 . . . . . . . . . 6455 1 266 . 1 1 25 25 LEU HG H 1 1.619 0.05 . 1 . . . . . . . . . 6455 1 267 . 1 1 25 25 LEU HD11 H 1 0.999 0.05 . 2 . . . . . . . . . 6455 1 268 . 1 1 25 25 LEU HD12 H 1 0.999 0.05 . 2 . . . . . . . . . 6455 1 269 . 1 1 25 25 LEU HD13 H 1 0.999 0.05 . 2 . . . . . . . . . 6455 1 270 . 1 1 25 25 LEU HD21 H 1 0.945 0.05 . 2 . . . . . . . . . 6455 1 271 . 1 1 25 25 LEU HD22 H 1 0.945 0.05 . 2 . . . . . . . . . 6455 1 272 . 1 1 25 25 LEU HD23 H 1 0.945 0.05 . 2 . . . . . . . . . 6455 1 273 . 1 1 25 25 LEU N N 15 117.191 0.2 . 1 . . . . . . . . . 6455 1 274 . 1 1 26 26 CYS CA C 13 57.269 0.4 . 1 . . . . . . . . . 6455 1 275 . 1 1 26 26 CYS CB C 13 38.542 0.4 . 1 . . . . . . . . . 6455 1 276 . 1 1 26 26 CYS C C 13 178.187 0.4 . 1 . . . . . . . . . 6455 1 277 . 1 1 26 26 CYS H H 1 7.894 0.05 . 1 . . . . . . . . . 6455 1 278 . 1 1 26 26 CYS HA H 1 4.647 0.05 . 1 . . . . . . . . . 6455 1 279 . 1 1 26 26 CYS HB3 H 1 2.545 0.05 . 2 . . . . . . . . . 6455 1 280 . 1 1 26 26 CYS HB2 H 1 2.819 0.05 . 2 . . . . . . . . . 6455 1 281 . 1 1 26 26 CYS N N 15 115.479 0.2 . 1 . . . . . . . . . 6455 1 282 . 1 1 27 27 ALA CA C 13 56.927 0.4 . 1 . . . . . . . . . 6455 1 283 . 1 1 27 27 ALA CB C 13 17.786 0.4 . 1 . . . . . . . . . 6455 1 284 . 1 1 27 27 ALA C C 13 177.644 0.4 . 1 . . . . . . . . . 6455 1 285 . 1 1 27 27 ALA H H 1 9.415 0.05 . 1 . . . . . . . . . 6455 1 286 . 1 1 27 27 ALA HA H 1 4.086 0.05 . 1 . . . . . . . . . 6455 1 287 . 1 1 27 27 ALA HB1 H 1 1.549 0.05 . 1 . . . . . . . . . 6455 1 288 . 1 1 27 27 ALA HB2 H 1 1.549 0.05 . 1 . . . . . . . . . 6455 1 289 . 1 1 27 27 ALA HB3 H 1 1.549 0.05 . 1 . . . . . . . . . 6455 1 290 . 1 1 27 27 ALA N N 15 124.709 0.2 . 1 . . . . . . . . . 6455 1 291 . 1 1 28 28 THR CA C 13 67.495 0.4 . 1 . . . . . . . . . 6455 1 292 . 1 1 28 28 THR CB C 13 69.229 0.4 . 1 . . . . . . . . . 6455 1 293 . 1 1 28 28 THR CG2 C 13 22.13 0.4 . 1 . . . . . . . . . 6455 1 294 . 1 1 28 28 THR C C 13 176.263 0.4 . 1 . . . . . . . . . 6455 1 295 . 1 1 28 28 THR H H 1 7.624 0.05 . 1 . . . . . . . . . 6455 1 296 . 1 1 28 28 THR HA H 1 4.072 0.05 . 1 . . . . . . . . . 6455 1 297 . 1 1 28 28 THR HB H 1 4.382 0.05 . 1 . . . . . . . . . 6455 1 298 . 1 1 28 28 THR HG21 H 1 1.244 0.05 . 1 . . . . . . . . . 6455 1 299 . 1 1 28 28 THR HG22 H 1 1.244 0.05 . 1 . . . . . . . . . 6455 1 300 . 1 1 28 28 THR HG23 H 1 1.244 0.05 . 1 . . . . . . . . . 6455 1 301 . 1 1 28 28 THR N N 15 113.911 0.2 . 1 . . . . . . . . . 6455 1 302 . 1 1 29 29 TYR CA C 13 60.141 0.4 . 1 . . . . . . . . . 6455 1 303 . 1 1 29 29 TYR CB C 13 39.62 0.4 . 1 . . . . . . . . . 6455 1 304 . 1 1 29 29 TYR C C 13 175.99 0.4 . 1 . . . . . . . . . 6455 1 305 . 1 1 29 29 TYR H H 1 7.975 0.05 . 1 . . . . . . . . . 6455 1 306 . 1 1 29 29 TYR HA H 1 4.56 0.05 . 1 . . . . . . . . . 6455 1 307 . 1 1 29 29 TYR HB3 H 1 3.15 0.05 . 2 . . . . . . . . . 6455 1 308 . 1 1 29 29 TYR HB2 H 1 3.296 0.05 . 2 . . . . . . . . . 6455 1 309 . 1 1 29 29 TYR HD1 H 1 7.211 0.05 . 3 . . . . . . . . . 6455 1 310 . 1 1 29 29 TYR N N 15 116.073 0.2 . 1 . . . . . . . . . 6455 1 311 . 1 1 30 30 THR CA C 13 62.6 0.4 . 1 . . . . . . . . . 6455 1 312 . 1 1 30 30 THR CB C 13 72.572 0.4 . 1 . . . . . . . . . 6455 1 313 . 1 1 30 30 THR CG2 C 13 22.331 0.4 . 1 . . . . . . . . . 6455 1 314 . 1 1 30 30 THR C C 13 175.678 0.4 . 1 . . . . . . . . . 6455 1 315 . 1 1 30 30 THR H H 1 7.66 0.05 . 1 . . . . . . . . . 6455 1 316 . 1 1 30 30 THR HA H 1 4.666 0.05 . 1 . . . . . . . . . 6455 1 317 . 1 1 30 30 THR HB H 1 4.704 0.05 . 1 . . . . . . . . . 6455 1 318 . 1 1 30 30 THR HG21 H 1 1.463 0.05 . 1 . . . . . . . . . 6455 1 319 . 1 1 30 30 THR HG22 H 1 1.463 0.05 . 1 . . . . . . . . . 6455 1 320 . 1 1 30 30 THR HG23 H 1 1.463 0.05 . 1 . . . . . . . . . 6455 1 321 . 1 1 30 30 THR N N 15 103.108 0.2 . 1 . . . . . . . . . 6455 1 322 . 1 1 31 31 GLY CA C 13 45.97 0.4 . 1 . . . . . . . . . 6455 1 323 . 1 1 31 31 GLY C C 13 175.129 0.4 . 1 . . . . . . . . . 6455 1 324 . 1 1 31 31 GLY H H 1 8.054 0.05 . 1 . . . . . . . . . 6455 1 325 . 1 1 31 31 GLY HA3 H 1 3.993 0.05 . 2 . . . . . . . . . 6455 1 326 . 1 1 31 31 GLY HA2 H 1 4.426 0.05 . 2 . . . . . . . . . 6455 1 327 . 1 1 31 31 GLY N N 15 108.049 0.2 . 1 . . . . . . . . . 6455 1 328 . 1 1 32 32 CYS CA C 13 59.117 0.4 . 1 . . . . . . . . . 6455 1 329 . 1 1 32 32 CYS CB C 13 48.493 0.4 . 1 . . . . . . . . . 6455 1 330 . 1 1 32 32 CYS C C 13 171.388 0.4 . 1 . . . . . . . . . 6455 1 331 . 1 1 32 32 CYS H H 1 7.836 0.05 . 1 . . . . . . . . . 6455 1 332 . 1 1 32 32 CYS HA H 1 5.225 0.05 . 1 . . . . . . . . . 6455 1 333 . 1 1 32 32 CYS HB3 H 1 2.582 0.05 . 2 . . . . . . . . . 6455 1 334 . 1 1 32 32 CYS HB2 H 1 2.928 0.05 . 2 . . . . . . . . . 6455 1 335 . 1 1 32 32 CYS N N 15 116.799 0.2 . 1 . . . . . . . . . 6455 1 336 . 1 1 33 33 ILE CA C 13 59.991 0.4 . 1 . . . . . . . . . 6455 1 337 . 1 1 33 33 ILE CB C 13 42.189 0.4 . 1 . . . . . . . . . 6455 1 338 . 1 1 33 33 ILE CG1 C 13 26.426 0.4 . 2 . . . . . . . . . 6455 1 339 . 1 1 33 33 ILE CD1 C 13 13.363 0.4 . 1 . . . . . . . . . 6455 1 340 . 1 1 33 33 ILE CG2 C 13 17.62 0.4 . 2 . . . . . . . . . 6455 1 341 . 1 1 33 33 ILE C C 13 174.133 0.4 . 1 . . . . . . . . . 6455 1 342 . 1 1 33 33 ILE H H 1 9.065 0.05 . 1 . . . . . . . . . 6455 1 343 . 1 1 33 33 ILE HA H 1 4.802 0.05 . 1 . . . . . . . . . 6455 1 344 . 1 1 33 33 ILE HB H 1 1.647 0.05 . 1 . . . . . . . . . 6455 1 345 . 1 1 33 33 ILE HG13 H 1 0.816 0.05 . 1 . . . . . . . . . 6455 1 346 . 1 1 33 33 ILE HG12 H 1 1.122 0.05 . 9 . . . . . . . . . 6455 1 347 . 1 1 33 33 ILE HD11 H 1 0.164 0.05 . 1 . . . . . . . . . 6455 1 348 . 1 1 33 33 ILE HD12 H 1 0.164 0.05 . 1 . . . . . . . . . 6455 1 349 . 1 1 33 33 ILE HD13 H 1 0.164 0.05 . 1 . . . . . . . . . 6455 1 350 . 1 1 33 33 ILE HG21 H 1 0.625 0.05 . 1 . . . . . . . . . 6455 1 351 . 1 1 33 33 ILE HG22 H 1 0.625 0.05 . 1 . . . . . . . . . 6455 1 352 . 1 1 33 33 ILE HG23 H 1 0.625 0.05 . 1 . . . . . . . . . 6455 1 353 . 1 1 33 33 ILE N N 15 112.458 0.2 . 1 . . . . . . . . . 6455 1 354 . 1 1 34 34 ILE CA C 13 60.507 0.4 . 1 . . . . . . . . . 6455 1 355 . 1 1 34 34 ILE CB C 13 39.389 0.4 . 1 . . . . . . . . . 6455 1 356 . 1 1 34 34 ILE CG1 C 13 27.673 0.4 . 2 . . . . . . . . . 6455 1 357 . 1 1 34 34 ILE CD1 C 13 14.173 0.4 . 1 . . . . . . . . . 6455 1 358 . 1 1 34 34 ILE CG2 C 13 17.927 0.4 . 1 . . . . . . . . . 6455 1 359 . 1 1 34 34 ILE C C 13 175.309 0.4 . 1 . . . . . . . . . 6455 1 360 . 1 1 34 34 ILE H H 1 8.16 0.05 . 1 . . . . . . . . . 6455 1 361 . 1 1 34 34 ILE HA H 1 4.822 0.05 . 1 . . . . . . . . . 6455 1 362 . 1 1 34 34 ILE HB H 1 1.683 0.05 . 1 . . . . . . . . . 6455 1 363 . 1 1 34 34 ILE HG13 H 1 1.163 0.05 . 9 . . . . . . . . . 6455 1 364 . 1 1 34 34 ILE HG12 H 1 1.37 0.05 . 1 . . . . . . . . . 6455 1 365 . 1 1 34 34 ILE HD11 H 1 0.846 0.05 . 1 . . . . . . . . . 6455 1 366 . 1 1 34 34 ILE HD12 H 1 0.846 0.05 . 1 . . . . . . . . . 6455 1 367 . 1 1 34 34 ILE HD13 H 1 0.846 0.05 . 1 . . . . . . . . . 6455 1 368 . 1 1 34 34 ILE HG21 H 1 0.821 0.05 . 4 . . . . . . . . . 6455 1 369 . 1 1 34 34 ILE HG22 H 1 0.821 0.05 . 4 . . . . . . . . . 6455 1 370 . 1 1 34 34 ILE HG23 H 1 0.821 0.05 . 4 . . . . . . . . . 6455 1 371 . 1 1 34 34 ILE N N 15 122.213 0.2 . 1 . . . . . . . . . 6455 1 372 . 1 1 35 35 ILE CA C 13 57.556 0.4 . 1 . . . . . . . . . 6455 1 373 . 1 1 35 35 ILE CB C 13 39.6 0.4 . 1 . . . . . . . . . 6455 1 374 . 1 1 35 35 ILE CG1 C 13 25.6 0.4 . 2 . . . . . . . . . 6455 1 375 . 1 1 35 35 ILE CD1 C 13 15 0.4 . 1 . . . . . . . . . 6455 1 376 . 1 1 35 35 ILE CG2 C 13 17.5 0.4 . 1 . . . . . . . . . 6455 1 377 . 1 1 35 35 ILE H H 1 8.62 0.05 . 1 . . . . . . . . . 6455 1 378 . 1 1 35 35 ILE HA H 1 5.027 0.05 . 1 . . . . . . . . . 6455 1 379 . 1 1 35 35 ILE HB H 1 2.079 0.05 . 1 . . . . . . . . . 6455 1 380 . 1 1 35 35 ILE HG13 H 1 1.015 0.05 . 1 . . . . . . . . . 6455 1 381 . 1 1 35 35 ILE HG12 H 1 1.515 0.05 . 1 . . . . . . . . . 6455 1 382 . 1 1 35 35 ILE HD11 H 1 0.794 0.05 . 1 . . . . . . . . . 6455 1 383 . 1 1 35 35 ILE HD12 H 1 0.794 0.05 . 1 . . . . . . . . . 6455 1 384 . 1 1 35 35 ILE HD13 H 1 0.794 0.05 . 1 . . . . . . . . . 6455 1 385 . 1 1 35 35 ILE HG21 H 1 0.848 0.05 . 1 . . . . . . . . . 6455 1 386 . 1 1 35 35 ILE HG22 H 1 0.848 0.05 . 1 . . . . . . . . . 6455 1 387 . 1 1 35 35 ILE HG23 H 1 0.848 0.05 . 1 . . . . . . . . . 6455 1 388 . 1 1 35 35 ILE N N 15 119.209 0.2 . 1 . . . . . . . . . 6455 1 389 . 1 1 36 36 PRO CA C 13 63.63 0.4 . 1 . . . . . . . . . 6455 1 390 . 1 1 36 36 PRO CB C 13 32.218 0.4 . 1 . . . . . . . . . 6455 1 391 . 1 1 36 36 PRO CG C 13 27.726 0.4 . 1 . . . . . . . . . 6455 1 392 . 1 1 36 36 PRO CD C 13 50.766 0.4 . 1 . . . . . . . . . 6455 1 393 . 1 1 36 36 PRO C C 13 177.397 0.4 . 1 . . . . . . . . . 6455 1 394 . 1 1 36 36 PRO HA H 1 4.663 0.05 . 1 . . . . . . . . . 6455 1 395 . 1 1 36 36 PRO HB3 H 1 2.042 0.05 . 2 . . . . . . . . . 6455 1 396 . 1 1 36 36 PRO HB2 H 1 2.284 0.05 . 2 . . . . . . . . . 6455 1 397 . 1 1 36 36 PRO HD2 H 1 3.849 0.05 . 2 . . . . . . . . . 6455 1 398 . 1 1 37 37 GLY CA C 13 44.917 0.4 . 1 . . . . . . . . . 6455 1 399 . 1 1 37 37 GLY C C 13 173.016 0.4 . 1 . . . . . . . . . 6455 1 400 . 1 1 37 37 GLY H H 1 7.922 0.05 . 1 . . . . . . . . . 6455 1 401 . 1 1 37 37 GLY HA3 H 1 4.099 0.05 . 2 . . . . . . . . . 6455 1 402 . 1 1 37 37 GLY HA2 H 1 4.145 0.05 . 2 . . . . . . . . . 6455 1 403 . 1 1 37 37 GLY N N 15 105.934 0.2 . 1 . . . . . . . . . 6455 1 404 . 1 1 38 38 ALA CA C 13 53.043 0.4 . 1 . . . . . . . . . 6455 1 405 . 1 1 38 38 ALA CB C 13 21.274 0.4 . 1 . . . . . . . . . 6455 1 406 . 1 1 38 38 ALA C C 13 176.687 0.4 . 1 . . . . . . . . . 6455 1 407 . 1 1 38 38 ALA H H 1 8.466 0.05 . 1 . . . . . . . . . 6455 1 408 . 1 1 38 38 ALA HA H 1 4.459 0.05 . 1 . . . . . . . . . 6455 1 409 . 1 1 38 38 ALA HB1 H 1 1.482 0.05 . 1 . . . . . . . . . 6455 1 410 . 1 1 38 38 ALA HB2 H 1 1.482 0.05 . 1 . . . . . . . . . 6455 1 411 . 1 1 38 38 ALA HB3 H 1 1.482 0.05 . 1 . . . . . . . . . 6455 1 412 . 1 1 38 38 ALA N N 15 119.308 0.2 . 1 . . . . . . . . . 6455 1 413 . 1 1 39 39 THR CA C 13 61.335 0.4 . 1 . . . . . . . . . 6455 1 414 . 1 1 39 39 THR CB C 13 70.929 0.4 . 1 . . . . . . . . . 6455 1 415 . 1 1 39 39 THR CG2 C 13 22.442 0.4 . 1 . . . . . . . . . 6455 1 416 . 1 1 39 39 THR C C 13 173.611 0.4 . 1 . . . . . . . . . 6455 1 417 . 1 1 39 39 THR H H 1 7.724 0.05 . 1 . . . . . . . . . 6455 1 418 . 1 1 39 39 THR HA H 1 4.564 0.05 . 1 . . . . . . . . . 6455 1 419 . 1 1 39 39 THR HB H 1 4 0.05 . 1 . . . . . . . . . 6455 1 420 . 1 1 39 39 THR HG21 H 1 1.231 0.05 . 1 . . . . . . . . . 6455 1 421 . 1 1 39 39 THR HG22 H 1 1.231 0.05 . 1 . . . . . . . . . 6455 1 422 . 1 1 39 39 THR HG23 H 1 1.231 0.05 . 1 . . . . . . . . . 6455 1 423 . 1 1 39 39 THR N N 15 111.003 0.2 . 1 . . . . . . . . . 6455 1 424 . 1 1 40 40 CYS CA C 13 54.309 0.4 . 1 . . . . . . . . . 6455 1 425 . 1 1 40 40 CYS CB C 13 40.826 0.4 . 1 . . . . . . . . . 6455 1 426 . 1 1 40 40 CYS C C 13 172.63 0.4 . 1 . . . . . . . . . 6455 1 427 . 1 1 40 40 CYS H H 1 8.81 0.05 . 1 . . . . . . . . . 6455 1 428 . 1 1 40 40 CYS HA H 1 4.906 0.05 . 1 . . . . . . . . . 6455 1 429 . 1 1 40 40 CYS HB2 H 1 2.670 0.05 . 2 . . . . . . . . . 6455 1 430 . 1 1 40 40 CYS HB3 H 1 3.493 0.05 . 2 . . . . . . . . . 6455 1 431 . 1 1 40 40 CYS N N 15 123.919 0.2 . 1 . . . . . . . . . 6455 1 432 . 1 1 41 41 PRO CA C 13 62.78 0.4 . 1 . . . . . . . . . 6455 1 433 . 1 1 41 41 PRO CB C 13 32.72 0.4 . 1 . . . . . . . . . 6455 1 434 . 1 1 41 41 PRO CG C 13 28.051 0.4 . 1 . . . . . . . . . 6455 1 435 . 1 1 41 41 PRO CD C 13 50.17 0.4 . 1 . . . . . . . . . 6455 1 436 . 1 1 41 41 PRO C C 13 178.198 0.4 . 1 . . . . . . . . . 6455 1 437 . 1 1 41 41 PRO HA H 1 4.653 0.05 . 1 . . . . . . . . . 6455 1 438 . 1 1 41 41 PRO HB3 H 1 2.317 0.05 . 2 . . . . . . . . . 6455 1 439 . 1 1 41 41 PRO HB2 H 1 2.493 0.05 . 2 . . . . . . . . . 6455 1 440 . 1 1 41 41 PRO HG2 H 1 2.066 0.05 . 2 . . . . . . . . . 6455 1 441 . 1 1 41 41 PRO HD2 H 1 3.855 0.05 . 2 . . . . . . . . . 6455 1 442 . 1 1 42 42 GLY CA C 13 47.983 0.4 . 1 . . . . . . . . . 6455 1 443 . 1 1 42 42 GLY C C 13 173.811 0.4 . 1 . . . . . . . . . 6455 1 444 . 1 1 42 42 GLY H H 1 8.859 0.05 . 1 . . . . . . . . . 6455 1 445 . 1 1 42 42 GLY HA3 H 1 3.877 0.05 . 2 . . . . . . . . . 6455 1 446 . 1 1 42 42 GLY HA2 H 1 3.922 0.05 . 2 . . . . . . . . . 6455 1 447 . 1 1 42 42 GLY N N 15 106.991 0.2 . 1 . . . . . . . . . 6455 1 448 . 1 1 43 43 ASP CA C 13 53.892 0.4 . 1 . . . . . . . . . 6455 1 449 . 1 1 43 43 ASP CB C 13 37.994 0.4 . 1 . . . . . . . . . 6455 1 450 . 1 1 43 43 ASP C C 13 174.374 0.4 . 1 . . . . . . . . . 6455 1 451 . 1 1 43 43 ASP H H 1 8.677 0.05 . 1 . . . . . . . . . 6455 1 452 . 1 1 43 43 ASP HA H 1 4.664 0.05 . 1 . . . . . . . . . 6455 1 453 . 1 1 43 43 ASP HB3 H 1 2.825 0.05 . 2 . . . . . . . . . 6455 1 454 . 1 1 43 43 ASP HB2 H 1 2.967 0.05 . 2 . . . . . . . . . 6455 1 455 . 1 1 43 43 ASP N N 15 113.447 0.2 . 1 . . . . . . . . . 6455 1 456 . 1 1 44 44 TYR CA C 13 57.339 0.4 . 1 . . . . . . . . . 6455 1 457 . 1 1 44 44 TYR CB C 13 40.006 0.4 . 1 . . . . . . . . . 6455 1 458 . 1 1 44 44 TYR C C 13 174.24 0.4 . 1 . . . . . . . . . 6455 1 459 . 1 1 44 44 TYR H H 1 8.116 0.05 . 1 . . . . . . . . . 6455 1 460 . 1 1 44 44 TYR HA H 1 4.5 0.05 . 1 . . . . . . . . . 6455 1 461 . 1 1 44 44 TYR HB3 H 1 2.435 0.05 . 2 . . . . . . . . . 6455 1 462 . 1 1 44 44 TYR HB2 H 1 2.949 0.05 . 2 . . . . . . . . . 6455 1 463 . 1 1 44 44 TYR HD1 H 1 6.895 0.05 . 3 . . . . . . . . . 6455 1 464 . 1 1 44 44 TYR N N 15 121.488 0.2 . 1 . . . . . . . . . 6455 1 465 . 1 1 45 45 ALA CA C 13 52.448 0.4 . 1 . . . . . . . . . 6455 1 466 . 1 1 45 45 ALA CB C 13 19.588 0.4 . 1 . . . . . . . . . 6455 1 467 . 1 1 45 45 ALA C C 13 176.417 0.4 . 1 . . . . . . . . . 6455 1 468 . 1 1 45 45 ALA H H 1 7.66 0.05 . 1 . . . . . . . . . 6455 1 469 . 1 1 45 45 ALA HA H 1 4.47 0.05 . 1 . . . . . . . . . 6455 1 470 . 1 1 45 45 ALA HB1 H 1 1.409 0.05 . 1 . . . . . . . . . 6455 1 471 . 1 1 45 45 ALA HB2 H 1 1.409 0.05 . 1 . . . . . . . . . 6455 1 472 . 1 1 45 45 ALA HB3 H 1 1.409 0.05 . 1 . . . . . . . . . 6455 1 473 . 1 1 45 45 ALA N N 15 120.514 0.2 . 1 . . . . . . . . . 6455 1 474 . 1 1 46 46 ASN CA C 13 54.824 0.4 . 1 . . . . . . . . . 6455 1 475 . 1 1 46 46 ASN CB C 13 42.944 0.4 . 1 . . . . . . . . . 6455 1 476 . 1 1 46 46 ASN H H 1 8.137 0.05 . 1 . . . . . . . . . 6455 1 477 . 1 1 46 46 ASN HA H 1 4.743 0.05 . 1 . . . . . . . . . 6455 1 478 . 1 1 46 46 ASN HB3 H 1 1.953 0.05 . 2 . . . . . . . . . 6455 1 479 . 1 1 46 46 ASN HB2 H 1 2.6 0.05 . 2 . . . . . . . . . 6455 1 480 . 1 1 46 46 ASN HD21 H 1 6.989 0.05 . 2 . . . . . . . . . 6455 1 481 . 1 1 46 46 ASN HD22 H 1 6.732 0.05 . 2 . . . . . . . . . 6455 1 482 . 1 1 46 46 ASN N N 15 120.708 0.2 . 1 . . . . . . . . . 6455 1 483 . 1 1 46 46 ASN ND2 N 15 109.695 0.2 . 1 . . . . . . . . . 6455 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 6455 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 HNCA 1 $sample_1 . 6455 1 2 HNCACB 1 $sample_1 . 6455 1 3 CBCA(CO)NH 1 $sample_1 . 6455 1 4 HCCH-TOCSY 1 $sample_1 . 6455 1 5 C(CO)NH 1 $sample_1 . 6455 1 6 HNCO 1 $sample_1 . 6455 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 H3JNiCj . 1 1 3 3 CYS N N 15 . . 1 1 33 33 ILE C C 13 . 0.80 . . 0.20 . . . . . . . . . . . . . 6455 1 2 H3JNiCj . 1 1 4 4 CYS N N 15 . . 1 1 46 46 ASN C C 13 . 0.46 . . 0.05 . . . . . . . . . . . . . 6455 1 3 H3JNiCj . 1 1 10 10 ARG N N 15 . . 1 1 6 6 SER C C 13 . 0.31 . . 0.05 . . . . . . . . . . . . . 6455 1 4 H3JNiCj . 1 1 11 11 SER N N 15 . . 1 1 7 7 ILE C C 13 . 0.40 . . 0.10 . . . . . . . . . . . . . 6455 1 5 H3JNiCj . 1 1 12 12 ASN N N 15 . . 1 1 8 8 VAL C C 13 . 0.58 . . 0.05 . . . . . . . . . . . . . 6455 1 6 H3JNiCj . 1 1 13 13 PHE N N 15 . . 1 1 9 9 ALA C C 13 . 0.63 . . 0.05 . . . . . . . . . . . . . 6455 1 7 H3JNiCj . 1 1 14 14 ASN N N 15 . . 1 1 10 10 ARG C C 13 . 0.59 . . 0.05 . . . . . . . . . . . . . 6455 1 8 H3JNiCj . 1 1 15 15 VAL N N 15 . . 1 1 11 11 SER C C 13 . 0.46 . . 0.10 . . . . . . . . . . . . . 6455 1 9 H3JNiCj . 1 1 16 16 CYS N N 15 . . 1 1 12 12 ASN C C 13 . 0.50 . . 0.05 . . . . . . . . . . . . . 6455 1 10 H3JNiCj . 1 1 17 17 ARG N N 15 . . 1 1 13 13 PHE C C 13 . 0.37 . . 0.05 . . . . . . . . . . . . . 6455 1 11 H3JNiCj . 1 1 26 26 CYS N N 15 . . 1 1 22 22 PRO C C 13 . 0.36 . . 0.06 . . . . . . . . . . . . . 6455 1 12 H3JNiCj . 1 1 27 27 ALA N N 15 . . 1 1 23 23 GLU C C 13 . 0.40 . . 0.10 . . . . . . . . . . . . . 6455 1 13 H3JNiCj . 1 1 28 28 THR N N 15 . . 1 1 24 24 ALA C C 13 . 0.10 . . 0.10 . . . . . . . . . . . . . 6455 1 14 H3JNiCj . 1 1 29 29 TYR N N 15 . . 1 1 25 25 LEU C C 13 . 0.27 . . 0.06 . . . . . . . . . . . . . 6455 1 15 H3JNiCj . 1 1 31 31 GLY N N 15 . . 1 1 27 27 ALA C C 13 . 0.46 . . 0.05 . . . . . . . . . . . . . 6455 1 16 H3JNiCj . 1 1 33 33 ILE N N 15 . . 1 1 3 3 CYS C C 13 . 0.90 . . 0.30 . . . . . . . . . . . . . 6455 1 17 H3JNiCj . 1 1 35 35 ILE N N 15 . . 1 1 1 1 THR C C 13 . 0.66 . . 0.05 . . . . . . . . . . . . . 6455 1 18 H3JNiCj . 1 1 45 45 ALA N N 15 . . 1 1 40 40 CYS C C 13 . 0.18 . . 0.09 . . . . . . . . . . . . . 6455 1 19 H3JNiCj . 1 1 46 46 ASN N N 15 . . 1 1 4 4 CYS C C 13 . 0.39 . . 0.05 . . . . . . . . . . . . . 6455 1 stop_ save_