data_51354 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51354 _Entry.Title ; Backbone NMR assignment of the human TRPV2 ion channel N-terminal intrinsically disordered region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-09 _Entry.Accession_date 2022-03-09 _Entry.Last_release_date 2022-03-09 _Entry.Original_release_date 2022-03-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.14.0 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Christoph Wiedemann . . . . 51354 2 Benedikt Goretzki . . . . 51354 3 Zoe Merz . . . . 51354 4 Ute Hellmich . A. . . 51354 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51354 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 51354 '15N chemical shifts' 63 51354 '1H chemical shifts' 240 51354 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 2 . . 2022-10-21 2022-03-09 update BMRB 'update entry citation' 51354 1 . . 2022-06-06 2022-03-09 original author 'original release' 51354 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51353 'human TRPV1 ion channel N-terminal intrinsically disordered region' 51354 BMRB 51355 'human TRPV3 ion channel N-terminal intrinsically disordered region' 51354 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51354 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35666427 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Extent of intrinsic disorder and NMR chemical shift assignments of the distal N-termini from human TRPV1, TRPV2 and TRPV3 ion channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 2 _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 289 _Citation.Page_last 296 _Citation.Year 2022 _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 Christoph Wiedemann . . . . 51354 1 2 Benedikt Goretzki . . . . 51354 1 3 Zoe Merz . N. . . 51354 1 4 Frederike Tebbe . . . . 51354 1 5 Pauline Schmitt . . . . 51354 1 6 Ute Hellmich . A. . . 51354 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51354 _Assembly.ID 1 _Assembly.Name hsTRPV2-IDR _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 hsTRPV2-IDR 1 $entity_1 . . yes native no no . . . 51354 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51354 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hsTRPV2-IDR _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 ; TSPSSSPVFRLETLDGGQED GSEADRGKLDFGSGLPPMES QFQGEDRKFAPQIRVNLNYR KGTGASQPDPNR ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 yes UNP Q9Y5S1-1 . 'Transient receptor potential cation channel subfamily V member 2' . . . . . . . . . . . . . . 51354 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 2 THR . 51354 1 2 3 SER . 51354 1 3 4 PRO . 51354 1 4 5 SER . 51354 1 5 6 SER . 51354 1 6 7 SER . 51354 1 7 8 PRO . 51354 1 8 9 VAL . 51354 1 9 10 PHE . 51354 1 10 11 ARG . 51354 1 11 12 LEU . 51354 1 12 13 GLU . 51354 1 13 14 THR . 51354 1 14 15 LEU . 51354 1 15 16 ASP . 51354 1 16 17 GLY . 51354 1 17 18 GLY . 51354 1 18 19 GLN . 51354 1 19 20 GLU . 51354 1 20 21 ASP . 51354 1 21 22 GLY . 51354 1 22 23 SER . 51354 1 23 24 GLU . 51354 1 24 25 ALA . 51354 1 25 26 ASP . 51354 1 26 27 ARG . 51354 1 27 28 GLY . 51354 1 28 29 LYS . 51354 1 29 30 LEU . 51354 1 30 31 ASP . 51354 1 31 32 PHE . 51354 1 32 33 GLY . 51354 1 33 34 SER . 51354 1 34 35 GLY . 51354 1 35 36 LEU . 51354 1 36 37 PRO . 51354 1 37 38 PRO . 51354 1 38 39 MET . 51354 1 39 40 GLU . 51354 1 40 41 SER . 51354 1 41 42 GLN . 51354 1 42 43 PHE . 51354 1 43 44 GLN . 51354 1 44 45 GLY . 51354 1 45 46 GLU . 51354 1 46 47 ASP . 51354 1 47 48 ARG . 51354 1 48 49 LYS . 51354 1 49 50 PHE . 51354 1 50 51 ALA . 51354 1 51 52 PRO . 51354 1 52 53 GLN . 51354 1 53 54 ILE . 51354 1 54 55 ARG . 51354 1 55 56 VAL . 51354 1 56 57 ASN . 51354 1 57 58 LEU . 51354 1 58 59 ASN . 51354 1 59 60 TYR . 51354 1 60 61 ARG . 51354 1 61 62 LYS . 51354 1 62 63 GLY . 51354 1 63 64 THR . 51354 1 64 65 GLY . 51354 1 65 66 ALA . 51354 1 66 67 SER . 51354 1 67 68 GLN . 51354 1 68 69 PRO . 51354 1 69 70 ASP . 51354 1 70 71 PRO . 51354 1 71 72 ASN . 51354 1 72 73 ARG . 51354 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 51354 1 . SER 2 2 51354 1 . PRO 3 3 51354 1 . SER 4 4 51354 1 . SER 5 5 51354 1 . SER 6 6 51354 1 . PRO 7 7 51354 1 . VAL 8 8 51354 1 . PHE 9 9 51354 1 . ARG 10 10 51354 1 . LEU 11 11 51354 1 . GLU 12 12 51354 1 . THR 13 13 51354 1 . LEU 14 14 51354 1 . ASP 15 15 51354 1 . GLY 16 16 51354 1 . GLY 17 17 51354 1 . GLN 18 18 51354 1 . GLU 19 19 51354 1 . ASP 20 20 51354 1 . GLY 21 21 51354 1 . SER 22 22 51354 1 . GLU 23 23 51354 1 . ALA 24 24 51354 1 . ASP 25 25 51354 1 . ARG 26 26 51354 1 . GLY 27 27 51354 1 . LYS 28 28 51354 1 . LEU 29 29 51354 1 . ASP 30 30 51354 1 . PHE 31 31 51354 1 . GLY 32 32 51354 1 . SER 33 33 51354 1 . GLY 34 34 51354 1 . LEU 35 35 51354 1 . PRO 36 36 51354 1 . PRO 37 37 51354 1 . MET 38 38 51354 1 . GLU 39 39 51354 1 . SER 40 40 51354 1 . GLN 41 41 51354 1 . PHE 42 42 51354 1 . GLN 43 43 51354 1 . GLY 44 44 51354 1 . GLU 45 45 51354 1 . ASP 46 46 51354 1 . ARG 47 47 51354 1 . LYS 48 48 51354 1 . PHE 49 49 51354 1 . ALA 50 50 51354 1 . PRO 51 51 51354 1 . GLN 52 52 51354 1 . ILE 53 53 51354 1 . ARG 54 54 51354 1 . VAL 55 55 51354 1 . ASN 56 56 51354 1 . LEU 57 57 51354 1 . ASN 58 58 51354 1 . TYR 59 59 51354 1 . ARG 60 60 51354 1 . LYS 61 61 51354 1 . GLY 62 62 51354 1 . THR 63 63 51354 1 . GLY 64 64 51354 1 . ALA 65 65 51354 1 . SER 66 66 51354 1 . GLN 67 67 51354 1 . PRO 68 68 51354 1 . ASP 69 69 51354 1 . PRO 70 70 51354 1 . ASN 71 71 51354 1 . ARG 72 72 51354 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51354 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51354 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51354 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . . . . . . plasmid . . pET11a . . . 51354 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51354 _Sample.ID 1 _Sample.Name hsTRPV2-IDR _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hsTRPV2-IDR '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51354 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51354 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51354 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51354 1 5 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 51354 1 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51354 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 51354 _Sample_condition_list.ID 1 _Sample_condition_list.Name hsTRPV2-IDR _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 'ionic strength' 0.11 . M 51354 1 pH 7 . pH 51354 1 pressure 1 . atm 51354 1 temperature 298 . K 51354 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51354 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51354 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51354 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51354 2 processing . 51354 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51354 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51354 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51354 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51354 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51354 1 2 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51354 1 3 '3D HN(CA)CO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51354 1 4 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51354 1 5 '3D HNCACB' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51354 1 6 '3D HBHA(CO)NH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51354 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51354 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name hsTRPV2-IDR _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 na indirect 0.251449530 . . . . . 51354 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51354 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51354 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51354 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name hsTRPV2-IDR _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 51354 1 2 '3D HNCO' . . . 51354 1 3 '3D HN(CA)CO' . . . 51354 1 4 '3D HNCA' . . . 51354 1 5 '3D HNCACB' . . . 51354 1 6 '3D HBHA(CO)NH' . . . 51354 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51354 1 2 $software_2 . . 51354 1 3 $software_3 . . 51354 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 3 3 PRO HA H 1 4.483 0.000 . 1 . . . . . 4 PRO HA . 51354 1 2 . 1 . 1 3 3 PRO HB2 H 1 1.957 0.000 . 2 . . . . . 4 PRO HB2 . 51354 1 3 . 1 . 1 3 3 PRO HB3 H 1 2.329 0.000 . 2 . . . . . 4 PRO HB3 . 51354 1 4 . 1 . 1 3 3 PRO C C 13 176.986 0.015 . 1 . . . . . 4 PRO C . 51354 1 5 . 1 . 1 3 3 PRO CA C 13 63.523 0.000 . 1 . . . . . 4 PRO CA . 51354 1 6 . 1 . 1 3 3 PRO CB C 13 32.148 0.000 . 1 . . . . . 4 PRO CB . 51354 1 7 . 1 . 1 4 4 SER H H 1 8.386 0.001 . 1 . . . . . 5 SER H . 51354 1 8 . 1 . 1 4 4 SER HA H 1 4.444 0.000 . 1 . . . . . 5 SER HA . 51354 1 9 . 1 . 1 4 4 SER HB2 H 1 3.833 0.000 . 2 . . . . . 5 SER HB2 . 51354 1 10 . 1 . 1 4 4 SER HB3 H 1 3.895 0.000 . 2 . . . . . 5 SER HB3 . 51354 1 11 . 1 . 1 4 4 SER C C 13 174.669 0.046 . 1 . . . . . 5 SER C . 51354 1 12 . 1 . 1 4 4 SER CA C 13 58.412 0.021 . 1 . . . . . 5 SER CA . 51354 1 13 . 1 . 1 4 4 SER CB C 13 63.991 0.026 . 1 . . . . . 5 SER CB . 51354 1 14 . 1 . 1 4 4 SER N N 15 115.765 0.007 . 1 . . . . . 5 SER N . 51354 1 15 . 1 . 1 5 5 SER H H 1 8.283 0.001 . 1 . . . . . 6 SER H . 51354 1 16 . 1 . 1 5 5 SER HA H 1 4.506 0.000 . 1 . . . . . 6 SER HA . 51354 1 17 . 1 . 1 5 5 SER HB2 H 1 3.877 0.000 . 1 . . . . . 6 SER HB2 . 51354 1 18 . 1 . 1 5 5 SER HB3 H 1 3.877 0.000 . 1 . . . . . 6 SER HB3 . 51354 1 19 . 1 . 1 5 5 SER C C 13 174.152 0.019 . 1 . . . . . 6 SER C . 51354 1 20 . 1 . 1 5 5 SER CA C 13 58.284 0.006 . 1 . . . . . 6 SER CA . 51354 1 21 . 1 . 1 5 5 SER CB C 13 63.914 0.004 . 1 . . . . . 6 SER CB . 51354 1 22 . 1 . 1 5 5 SER N N 15 117.650 0.026 . 1 . . . . . 6 SER N . 51354 1 23 . 1 . 1 6 6 SER H H 1 8.262 0.002 . 1 . . . . . 7 SER H . 51354 1 24 . 1 . 1 6 6 SER C C 13 172.708 0.000 . 1 . . . . . 7 SER C . 51354 1 25 . 1 . 1 6 6 SER CA C 13 56.486 0.000 . 1 . . . . . 7 SER CA . 51354 1 26 . 1 . 1 6 6 SER CB C 13 63.366 0.000 . 1 . . . . . 7 SER CB . 51354 1 27 . 1 . 1 6 6 SER N N 15 118.797 0.007 . 1 . . . . . 7 SER N . 51354 1 28 . 1 . 1 7 7 PRO HA H 1 4.427 0.000 . 1 . . . . . 8 PRO HA . 51354 1 29 . 1 . 1 7 7 PRO HB2 H 1 1.795 0.000 . 2 . . . . . 8 PRO HB2 . 51354 1 30 . 1 . 1 7 7 PRO HB3 H 1 2.224 0.000 . 2 . . . . . 8 PRO HB3 . 51354 1 31 . 1 . 1 7 7 PRO C C 13 176.676 0.006 . 1 . . . . . 8 PRO C . 51354 1 32 . 1 . 1 7 7 PRO CA C 13 63.343 0.000 . 1 . . . . . 8 PRO CA . 51354 1 33 . 1 . 1 7 7 PRO CB C 13 32.155 0.000 . 1 . . . . . 8 PRO CB . 51354 1 34 . 1 . 1 8 8 VAL H H 1 8.054 0.001 . 1 . . . . . 9 VAL H . 51354 1 35 . 1 . 1 8 8 VAL HA H 1 4.019 0.000 . 1 . . . . . 9 VAL HA . 51354 1 36 . 1 . 1 8 8 VAL HB H 1 1.957 0.000 . 1 . . . . . 9 VAL HB . 51354 1 37 . 1 . 1 8 8 VAL C C 13 175.822 0.017 . 1 . . . . . 9 VAL C . 51354 1 38 . 1 . 1 8 8 VAL CA C 13 62.323 0.004 . 1 . . . . . 9 VAL CA . 51354 1 39 . 1 . 1 8 8 VAL CB C 13 32.824 0.018 . 1 . . . . . 9 VAL CB . 51354 1 40 . 1 . 1 8 8 VAL N N 15 119.679 0.009 . 1 . . . . . 9 VAL N . 51354 1 41 . 1 . 1 9 9 PHE H H 1 8.220 0.002 . 1 . . . . . 10 PHE H . 51354 1 42 . 1 . 1 9 9 PHE HA H 1 4.615 0.000 . 1 . . . . . 10 PHE HA . 51354 1 43 . 1 . 1 9 9 PHE HB2 H 1 3.012 0.000 . 2 . . . . . 10 PHE HB2 . 51354 1 44 . 1 . 1 9 9 PHE HB3 H 1 3.062 0.000 . 2 . . . . . 10 PHE HB3 . 51354 1 45 . 1 . 1 9 9 PHE C C 13 175.234 0.019 . 1 . . . . . 10 PHE C . 51354 1 46 . 1 . 1 9 9 PHE CA C 13 57.681 0.008 . 1 . . . . . 10 PHE CA . 51354 1 47 . 1 . 1 9 9 PHE CB C 13 39.796 0.003 . 1 . . . . . 10 PHE CB . 51354 1 48 . 1 . 1 9 9 PHE N N 15 124.215 0.010 . 1 . . . . . 10 PHE N . 51354 1 49 . 1 . 1 10 10 ARG H H 1 8.131 0.001 . 1 . . . . . 11 ARG H . 51354 1 50 . 1 . 1 10 10 ARG HA H 1 4.296 0.000 . 1 . . . . . 11 ARG HA . 51354 1 51 . 1 . 1 10 10 ARG HB2 H 1 1.667 0.000 . 2 . . . . . 11 ARG HB2 . 51354 1 52 . 1 . 1 10 10 ARG HB3 H 1 1.767 0.000 . 2 . . . . . 11 ARG HB3 . 51354 1 53 . 1 . 1 10 10 ARG C C 13 175.399 0.008 . 1 . . . . . 11 ARG C . 51354 1 54 . 1 . 1 10 10 ARG CA C 13 55.663 0.013 . 1 . . . . . 11 ARG CA . 51354 1 55 . 1 . 1 10 10 ARG CB C 13 31.258 0.026 . 1 . . . . . 11 ARG CB . 51354 1 56 . 1 . 1 10 10 ARG N N 15 123.593 0.003 . 1 . . . . . 11 ARG N . 51354 1 57 . 1 . 1 11 11 LEU H H 1 8.274 0.003 . 1 . . . . . 12 LEU H . 51354 1 58 . 1 . 1 11 11 LEU HA H 1 4.276 0.000 . 1 . . . . . 12 LEU HA . 51354 1 59 . 1 . 1 11 11 LEU HB2 H 1 1.603 0.000 . 1 . . . . . 12 LEU HB2 . 51354 1 60 . 1 . 1 11 11 LEU HB3 H 1 1.603 0.000 . 1 . . . . . 12 LEU HB3 . 51354 1 61 . 1 . 1 11 11 LEU C C 13 177.324 0.011 . 1 . . . . . 12 LEU C . 51354 1 62 . 1 . 1 11 11 LEU CA C 13 55.369 0.000 . 1 . . . . . 12 LEU CA . 51354 1 63 . 1 . 1 11 11 LEU CB C 13 42.450 0.010 . 1 . . . . . 12 LEU CB . 51354 1 64 . 1 . 1 11 11 LEU N N 15 124.284 0.003 . 1 . . . . . 12 LEU N . 51354 1 65 . 1 . 1 12 12 GLU H H 1 8.533 0.003 . 1 . . . . . 13 GLU H . 51354 1 66 . 1 . 1 12 12 GLU HA H 1 4.357 0.000 . 1 . . . . . 13 GLU HA . 51354 1 67 . 1 . 1 12 12 GLU HB2 H 1 1.943 0.000 . 2 . . . . . 13 GLU HB2 . 51354 1 68 . 1 . 1 12 12 GLU HB3 H 1 2.069 0.000 . 2 . . . . . 13 GLU HB3 . 51354 1 69 . 1 . 1 12 12 GLU C C 13 176.455 0.008 . 1 . . . . . 13 GLU C . 51354 1 70 . 1 . 1 12 12 GLU CA C 13 56.545 0.006 . 1 . . . . . 13 GLU CA . 51354 1 71 . 1 . 1 12 12 GLU CB C 13 29.980 0.037 . 1 . . . . . 13 GLU CB . 51354 1 72 . 1 . 1 12 12 GLU N N 15 121.762 0.003 . 1 . . . . . 13 GLU N . 51354 1 73 . 1 . 1 13 13 THR H H 1 8.102 0.002 . 1 . . . . . 14 THR H . 51354 1 74 . 1 . 1 13 13 THR HA H 1 4.328 0.000 . 1 . . . . . 14 THR HA . 51354 1 75 . 1 . 1 13 13 THR HB H 1 4.211 0.000 . 1 . . . . . 14 THR HB . 51354 1 76 . 1 . 1 13 13 THR C C 13 174.576 0.026 . 1 . . . . . 14 THR C . 51354 1 77 . 1 . 1 13 13 THR CA C 13 61.719 0.001 . 1 . . . . . 14 THR CA . 51354 1 78 . 1 . 1 13 13 THR CB C 13 69.865 0.011 . 1 . . . . . 14 THR CB . 51354 1 79 . 1 . 1 13 13 THR N N 15 114.793 0.008 . 1 . . . . . 14 THR N . 51354 1 80 . 1 . 1 14 14 LEU H H 1 8.298 0.002 . 1 . . . . . 15 LEU H . 51354 1 81 . 1 . 1 14 14 LEU HA H 1 4.369 0.000 . 1 . . . . . 15 LEU HA . 51354 1 82 . 1 . 1 14 14 LEU HB2 H 1 1.588 0.000 . 2 . . . . . 15 LEU HB2 . 51354 1 83 . 1 . 1 14 14 LEU HB3 H 1 1.636 0.000 . 2 . . . . . 15 LEU HB3 . 51354 1 84 . 1 . 1 14 14 LEU C C 13 177.210 0.002 . 1 . . . . . 15 LEU C . 51354 1 85 . 1 . 1 14 14 LEU CA C 13 55.292 0.023 . 1 . . . . . 15 LEU CA . 51354 1 86 . 1 . 1 14 14 LEU CB C 13 42.253 0.033 . 1 . . . . . 15 LEU CB . 51354 1 87 . 1 . 1 14 14 LEU N N 15 124.303 0.002 . 1 . . . . . 15 LEU N . 51354 1 88 . 1 . 1 15 15 ASP H H 1 8.327 0.002 . 1 . . . . . 16 ASP H . 51354 1 89 . 1 . 1 15 15 ASP HA H 1 4.610 0.000 . 1 . . . . . 16 ASP HA . 51354 1 90 . 1 . 1 15 15 ASP HB2 H 1 2.703 0.000 . 1 . . . . . 16 ASP HB2 . 51354 1 91 . 1 . 1 15 15 ASP HB3 H 1 2.703 0.000 . 1 . . . . . 16 ASP HB3 . 51354 1 92 . 1 . 1 15 15 ASP C C 13 176.625 0.031 . 1 . . . . . 16 ASP C . 51354 1 93 . 1 . 1 15 15 ASP CA C 13 54.218 0.003 . 1 . . . . . 16 ASP CA . 51354 1 94 . 1 . 1 15 15 ASP CB C 13 40.930 0.006 . 1 . . . . . 16 ASP CB . 51354 1 95 . 1 . 1 15 15 ASP N N 15 120.654 0.010 . 1 . . . . . 16 ASP N . 51354 1 96 . 1 . 1 16 16 GLY H H 1 8.352 0.002 . 1 . . . . . 17 GLY H . 51354 1 97 . 1 . 1 16 16 GLY HA2 H 1 3.961 0.000 . 1 . . . . . 17 GLY HA2 . 51354 1 98 . 1 . 1 16 16 GLY HA3 H 1 3.961 0.000 . 1 . . . . . 17 GLY HA3 . 51354 1 99 . 1 . 1 16 16 GLY C C 13 175.012 0.013 . 1 . . . . . 17 GLY C . 51354 1 100 . 1 . 1 16 16 GLY CA C 13 45.658 0.001 . 1 . . . . . 17 GLY CA . 51354 1 101 . 1 . 1 16 16 GLY N N 15 109.641 0.007 . 1 . . . . . 17 GLY N . 51354 1 102 . 1 . 1 17 17 GLY H H 1 8.331 0.001 . 1 . . . . . 18 GLY H . 51354 1 103 . 1 . 1 17 17 GLY HA2 H 1 3.962 0.000 . 1 . . . . . 18 GLY HA2 . 51354 1 104 . 1 . 1 17 17 GLY HA3 H 1 3.962 0.000 . 1 . . . . . 18 GLY HA3 . 51354 1 105 . 1 . 1 17 17 GLY C C 13 174.260 0.000 . 1 . . . . . 18 GLY C . 51354 1 106 . 1 . 1 17 17 GLY CA C 13 45.322 0.013 . 1 . . . . . 18 GLY CA . 51354 1 107 . 1 . 1 17 17 GLY N N 15 108.762 0.020 . 1 . . . . . 18 GLY N . 51354 1 108 . 1 . 1 18 18 GLN H H 1 8.282 0.001 . 1 . . . . . 19 GLN H . 51354 1 109 . 1 . 1 18 18 GLN HA H 1 4.355 0.000 . 1 . . . . . 19 GLN HA . 51354 1 110 . 1 . 1 18 18 GLN HB2 H 1 1.976 0.000 . 2 . . . . . 19 GLN HB2 . 51354 1 111 . 1 . 1 18 18 GLN HB3 H 1 2.120 0.000 . 2 . . . . . 19 GLN HB3 . 51354 1 112 . 1 . 1 18 18 GLN C C 13 176.191 0.010 . 1 . . . . . 19 GLN C . 51354 1 113 . 1 . 1 18 18 GLN CA C 13 55.875 0.016 . 1 . . . . . 19 GLN CA . 51354 1 114 . 1 . 1 18 18 GLN CB C 13 29.510 0.051 . 1 . . . . . 19 GLN CB . 51354 1 115 . 1 . 1 18 18 GLN N N 15 119.511 0.009 . 1 . . . . . 19 GLN N . 51354 1 116 . 1 . 1 19 19 GLU H H 1 8.558 0.002 . 1 . . . . . 20 GLU H . 51354 1 117 . 1 . 1 19 19 GLU HA H 1 4.328 0.000 . 1 . . . . . 20 GLU HA . 51354 1 118 . 1 . 1 19 19 GLU HB2 H 1 1.946 0.000 . 2 . . . . . 20 GLU HB2 . 51354 1 119 . 1 . 1 19 19 GLU HB3 H 1 2.084 0.000 . 2 . . . . . 20 GLU HB3 . 51354 1 120 . 1 . 1 19 19 GLU C C 13 176.216 0.029 . 1 . . . . . 20 GLU C . 51354 1 121 . 1 . 1 19 19 GLU CA C 13 56.442 0.028 . 1 . . . . . 20 GLU CA . 51354 1 122 . 1 . 1 19 19 GLU CB C 13 29.727 0.011 . 1 . . . . . 20 GLU CB . 51354 1 123 . 1 . 1 19 19 GLU N N 15 121.869 0.000 . 1 . . . . . 20 GLU N . 51354 1 124 . 1 . 1 20 20 ASP H H 1 8.450 0.001 . 1 . . . . . 21 ASP H . 51354 1 125 . 1 . 1 20 20 ASP HA H 1 4.620 0.000 . 1 . . . . . 21 ASP HA . 51354 1 126 . 1 . 1 20 20 ASP HB2 H 1 2.722 0.000 . 1 . . . . . 21 ASP HB2 . 51354 1 127 . 1 . 1 20 20 ASP HB3 H 1 2.722 0.000 . 1 . . . . . 21 ASP HB3 . 51354 1 128 . 1 . 1 20 20 ASP C C 13 176.922 0.038 . 1 . . . . . 21 ASP C . 51354 1 129 . 1 . 1 20 20 ASP CA C 13 54.221 0.009 . 1 . . . . . 21 ASP CA . 51354 1 130 . 1 . 1 20 20 ASP CB C 13 40.922 0.014 . 1 . . . . . 21 ASP CB . 51354 1 131 . 1 . 1 20 20 ASP N N 15 121.359 0.013 . 1 . . . . . 21 ASP N . 51354 1 132 . 1 . 1 21 21 GLY H H 1 8.463 0.002 . 1 . . . . . 22 GLY H . 51354 1 133 . 1 . 1 21 21 GLY HA2 H 1 3.998 0.000 . 1 . . . . . 22 GLY HA2 . 51354 1 134 . 1 . 1 21 21 GLY HA3 H 1 3.998 0.000 . 1 . . . . . 22 GLY HA3 . 51354 1 135 . 1 . 1 21 21 GLY C C 13 174.748 0.004 . 1 . . . . . 22 GLY C . 51354 1 136 . 1 . 1 21 21 GLY CA C 13 45.635 0.006 . 1 . . . . . 22 GLY CA . 51354 1 137 . 1 . 1 21 21 GLY N N 15 110.064 0.015 . 1 . . . . . 22 GLY N . 51354 1 138 . 1 . 1 22 22 SER H H 1 8.335 0.002 . 1 . . . . . 23 SER H . 51354 1 139 . 1 . 1 22 22 SER HA H 1 4.423 0.000 . 1 . . . . . 23 SER HA . 51354 1 140 . 1 . 1 22 22 SER HB2 H 1 3.882 0.000 . 2 . . . . . 23 SER HB2 . 51354 1 141 . 1 . 1 22 22 SER HB3 H 1 3.926 0.000 . 2 . . . . . 23 SER HB3 . 51354 1 142 . 1 . 1 22 22 SER C C 13 175.196 0.002 . 1 . . . . . 23 SER C . 51354 1 143 . 1 . 1 22 22 SER CA C 13 58.956 0.005 . 1 . . . . . 23 SER CA . 51354 1 144 . 1 . 1 22 22 SER CB C 13 63.970 0.004 . 1 . . . . . 23 SER CB . 51354 1 145 . 1 . 1 22 22 SER N N 15 116.038 0.008 . 1 . . . . . 23 SER N . 51354 1 146 . 1 . 1 23 23 GLU H H 1 8.562 0.002 . 1 . . . . . 24 GLU H . 51354 1 147 . 1 . 1 23 23 GLU HA H 1 4.244 0.000 . 1 . . . . . 24 GLU HA . 51354 1 148 . 1 . 1 23 23 GLU HB2 H 1 1.975 0.000 . 2 . . . . . 24 GLU HB2 . 51354 1 149 . 1 . 1 23 23 GLU HB3 H 1 2.092 0.000 . 2 . . . . . 24 GLU HB3 . 51354 1 150 . 1 . 1 23 23 GLU C C 13 176.810 0.016 . 1 . . . . . 24 GLU C . 51354 1 151 . 1 . 1 23 23 GLU CA C 13 57.117 0.004 . 1 . . . . . 24 GLU CA . 51354 1 152 . 1 . 1 23 23 GLU CB C 13 29.387 0.020 . 1 . . . . . 24 GLU CB . 51354 1 153 . 1 . 1 23 23 GLU N N 15 122.531 0.007 . 1 . . . . . 24 GLU N . 51354 1 154 . 1 . 1 24 24 ALA H H 1 8.182 0.003 . 1 . . . . . 25 ALA H . 51354 1 155 . 1 . 1 24 24 ALA HA H 1 4.217 0.000 . 1 . . . . . 25 ALA HA . 51354 1 156 . 1 . 1 24 24 ALA HB1 H 1 1.366 0.000 . 1 . . . . . 25 ALA HB1 . 51354 1 157 . 1 . 1 24 24 ALA HB2 H 1 1.366 0.000 . 1 . . . . . 25 ALA HB2 . 51354 1 158 . 1 . 1 24 24 ALA HB3 H 1 1.366 0.000 . 1 . . . . . 25 ALA HB3 . 51354 1 159 . 1 . 1 24 24 ALA C C 13 177.953 0.018 . 1 . . . . . 25 ALA C . 51354 1 160 . 1 . 1 24 24 ALA CA C 13 53.238 0.007 . 1 . . . . . 25 ALA CA . 51354 1 161 . 1 . 1 24 24 ALA CB C 13 19.048 0.023 . 1 . . . . . 25 ALA CB . 51354 1 162 . 1 . 1 24 24 ALA N N 15 123.787 0.005 . 1 . . . . . 25 ALA N . 51354 1 163 . 1 . 1 25 25 ASP H H 1 8.162 0.001 . 1 . . . . . 26 ASP H . 51354 1 164 . 1 . 1 25 25 ASP HA H 1 4.565 0.000 . 1 . . . . . 26 ASP HA . 51354 1 165 . 1 . 1 25 25 ASP HB2 H 1 2.667 0.000 . 2 . . . . . 26 ASP HB2 . 51354 1 166 . 1 . 1 25 25 ASP HB3 H 1 2.743 0.000 . 2 . . . . . 26 ASP HB3 . 51354 1 167 . 1 . 1 25 25 ASP C C 13 176.579 0.055 . 1 . . . . . 26 ASP C . 51354 1 168 . 1 . 1 25 25 ASP CA C 13 54.487 0.012 . 1 . . . . . 26 ASP CA . 51354 1 169 . 1 . 1 25 25 ASP CB C 13 40.684 0.025 . 1 . . . . . 26 ASP CB . 51354 1 170 . 1 . 1 25 25 ASP N N 15 118.371 0.010 . 1 . . . . . 26 ASP N . 51354 1 171 . 1 . 1 26 26 ARG H H 1 8.140 0.008 . 1 . . . . . 27 ARG H . 51354 1 172 . 1 . 1 26 26 ARG HA H 1 4.230 0.000 . 1 . . . . . 27 ARG HA . 51354 1 173 . 1 . 1 26 26 ARG HB2 H 1 1.795 0.000 . 2 . . . . . 27 ARG HB2 . 51354 1 174 . 1 . 1 26 26 ARG HB3 H 1 1.917 0.000 . 2 . . . . . 27 ARG HB3 . 51354 1 175 . 1 . 1 26 26 ARG C C 13 177.254 0.007 . 1 . . . . . 27 ARG C . 51354 1 176 . 1 . 1 26 26 ARG CA C 13 56.900 0.037 . 1 . . . . . 27 ARG CA . 51354 1 177 . 1 . 1 26 26 ARG CB C 13 30.356 0.050 . 1 . . . . . 27 ARG CB . 51354 1 178 . 1 . 1 26 26 ARG N N 15 121.233 0.033 . 1 . . . . . 27 ARG N . 51354 1 179 . 1 . 1 27 27 GLY H H 1 8.439 0.002 . 1 . . . . . 28 GLY H . 51354 1 180 . 1 . 1 27 27 GLY HA2 H 1 3.900 0.000 . 2 . . . . . 28 GLY HA2 . 51354 1 181 . 1 . 1 27 27 GLY HA3 H 1 3.945 0.000 . 2 . . . . . 28 GLY HA3 . 51354 1 182 . 1 . 1 27 27 GLY C C 13 174.343 0.007 . 1 . . . . . 28 GLY C . 51354 1 183 . 1 . 1 27 27 GLY CA C 13 45.564 0.010 . 1 . . . . . 28 GLY CA . 51354 1 184 . 1 . 1 27 27 GLY N N 15 109.037 0.012 . 1 . . . . . 28 GLY N . 51354 1 185 . 1 . 1 28 28 LYS H H 1 7.951 0.002 . 1 . . . . . 29 LYS H . 51354 1 186 . 1 . 1 28 28 LYS HA H 1 4.285 0.000 . 1 . . . . . 29 LYS HA . 51354 1 187 . 1 . 1 28 28 LYS HB2 H 1 1.743 0.000 . 2 . . . . . 29 LYS HB2 . 51354 1 188 . 1 . 1 28 28 LYS HB3 H 1 1.829 0.000 . 2 . . . . . 29 LYS HB3 . 51354 1 189 . 1 . 1 28 28 LYS C C 13 176.650 0.012 . 1 . . . . . 29 LYS C . 51354 1 190 . 1 . 1 28 28 LYS CA C 13 56.469 0.015 . 1 . . . . . 29 LYS CA . 51354 1 191 . 1 . 1 28 28 LYS CB C 13 33.020 0.032 . 1 . . . . . 29 LYS CB . 51354 1 192 . 1 . 1 28 28 LYS N N 15 120.357 0.010 . 1 . . . . . 29 LYS N . 51354 1 193 . 1 . 1 29 29 LEU H H 1 8.135 0.002 . 1 . . . . . 30 LEU H . 51354 1 194 . 1 . 1 29 29 LEU HA H 1 4.284 0.000 . 1 . . . . . 30 LEU HA . 51354 1 195 . 1 . 1 29 29 LEU HB2 H 1 1.431 0.000 . 2 . . . . . 30 LEU HB2 . 51354 1 196 . 1 . 1 29 29 LEU HB3 H 1 1.589 0.000 . 2 . . . . . 30 LEU HB3 . 51354 1 197 . 1 . 1 29 29 LEU C C 13 176.787 0.019 . 1 . . . . . 30 LEU C . 51354 1 198 . 1 . 1 29 29 LEU CA C 13 55.094 0.004 . 1 . . . . . 30 LEU CA . 51354 1 199 . 1 . 1 29 29 LEU CB C 13 42.414 0.004 . 1 . . . . . 30 LEU CB . 51354 1 200 . 1 . 1 29 29 LEU N N 15 122.532 0.003 . 1 . . . . . 30 LEU N . 51354 1 201 . 1 . 1 30 30 ASP H H 1 8.165 0.002 . 1 . . . . . 31 ASP H . 51354 1 202 . 1 . 1 30 30 ASP HA H 1 4.568 0.000 . 1 . . . . . 31 ASP HA . 51354 1 203 . 1 . 1 30 30 ASP HB2 H 1 2.534 0.000 . 2 . . . . . 31 ASP HB2 . 51354 1 204 . 1 . 1 30 30 ASP HB3 H 1 2.654 0.000 . 2 . . . . . 31 ASP HB3 . 51354 1 205 . 1 . 1 30 30 ASP C C 13 176.010 0.024 . 1 . . . . . 31 ASP C . 51354 1 206 . 1 . 1 30 30 ASP CA C 13 53.854 0.011 . 1 . . . . . 31 ASP CA . 51354 1 207 . 1 . 1 30 30 ASP CB C 13 41.077 0.001 . 1 . . . . . 31 ASP CB . 51354 1 208 . 1 . 1 30 30 ASP N N 15 120.527 0.018 . 1 . . . . . 31 ASP N . 51354 1 209 . 1 . 1 31 31 PHE H H 1 8.234 0.001 . 1 . . . . . 32 PHE H . 51354 1 210 . 1 . 1 31 31 PHE HA H 1 4.572 0.000 . 1 . . . . . 32 PHE HA . 51354 1 211 . 1 . 1 31 31 PHE HB2 H 1 3.022 0.000 . 2 . . . . . 32 PHE HB2 . 51354 1 212 . 1 . 1 31 31 PHE HB3 H 1 3.188 0.000 . 2 . . . . . 32 PHE HB3 . 51354 1 213 . 1 . 1 31 31 PHE C C 13 176.627 0.006 . 1 . . . . . 32 PHE C . 51354 1 214 . 1 . 1 31 31 PHE CA C 13 58.181 0.009 . 1 . . . . . 32 PHE CA . 51354 1 215 . 1 . 1 31 31 PHE CB C 13 39.321 0.009 . 1 . . . . . 32 PHE CB . 51354 1 216 . 1 . 1 31 31 PHE N N 15 121.358 0.008 . 1 . . . . . 32 PHE N . 51354 1 217 . 1 . 1 32 32 GLY H H 1 8.418 0.002 . 1 . . . . . 33 GLY H . 51354 1 218 . 1 . 1 32 32 GLY HA2 H 1 3.889 0.000 . 2 . . . . . 33 GLY HA2 . 51354 1 219 . 1 . 1 32 32 GLY HA3 H 1 3.966 0.000 . 2 . . . . . 33 GLY HA3 . 51354 1 220 . 1 . 1 32 32 GLY C C 13 174.491 0.004 . 1 . . . . . 33 GLY C . 51354 1 221 . 1 . 1 32 32 GLY CA C 13 45.604 0.004 . 1 . . . . . 33 GLY CA . 51354 1 222 . 1 . 1 32 32 GLY N N 15 110.275 0.015 . 1 . . . . . 33 GLY N . 51354 1 223 . 1 . 1 33 33 SER H H 1 8.226 0.002 . 1 . . . . . 34 SER H . 51354 1 224 . 1 . 1 33 33 SER HA H 1 4.447 0.000 . 1 . . . . . 34 SER HA . 51354 1 225 . 1 . 1 33 33 SER HB2 H 1 3.898 0.000 . 1 . . . . . 34 SER HB2 . 51354 1 226 . 1 . 1 33 33 SER HB3 H 1 3.898 0.000 . 1 . . . . . 34 SER HB3 . 51354 1 227 . 1 . 1 33 33 SER C C 13 175.110 0.007 . 1 . . . . . 34 SER C . 51354 1 228 . 1 . 1 33 33 SER CA C 13 58.660 0.017 . 1 . . . . . 34 SER CA . 51354 1 229 . 1 . 1 33 33 SER CB C 13 63.936 0.004 . 1 . . . . . 34 SER CB . 51354 1 230 . 1 . 1 33 33 SER N N 15 115.803 0.009 . 1 . . . . . 34 SER N . 51354 1 231 . 1 . 1 34 34 GLY H H 1 8.428 0.002 . 1 . . . . . 35 GLY H . 51354 1 232 . 1 . 1 34 34 GLY HA2 H 1 3.941 0.000 . 1 . . . . . 35 GLY HA2 . 51354 1 233 . 1 . 1 34 34 GLY HA3 H 1 3.941 0.000 . 1 . . . . . 35 GLY HA3 . 51354 1 234 . 1 . 1 34 34 GLY C C 13 173.683 0.011 . 1 . . . . . 35 GLY C . 51354 1 235 . 1 . 1 34 34 GLY CA C 13 45.185 0.012 . 1 . . . . . 35 GLY CA . 51354 1 236 . 1 . 1 34 34 GLY N N 15 110.738 0.009 . 1 . . . . . 35 GLY N . 51354 1 237 . 1 . 1 35 35 LEU H H 1 8.019 0.002 . 1 . . . . . 36 LEU H . 51354 1 238 . 1 . 1 35 35 LEU C C 13 174.876 0.000 . 1 . . . . . 36 LEU C . 51354 1 239 . 1 . 1 35 35 LEU CA C 13 52.947 0.000 . 1 . . . . . 36 LEU CA . 51354 1 240 . 1 . 1 35 35 LEU CB C 13 41.757 0.000 . 1 . . . . . 36 LEU CB . 51354 1 241 . 1 . 1 35 35 LEU N N 15 122.656 0.010 . 1 . . . . . 36 LEU N . 51354 1 242 . 1 . 1 37 37 PRO HA H 1 4.387 0.000 . 1 . . . . . 38 PRO HA . 51354 1 243 . 1 . 1 37 37 PRO HB2 H 1 1.895 0.000 . 2 . . . . . 38 PRO HB2 . 51354 1 244 . 1 . 1 37 37 PRO HB3 H 1 2.269 0.000 . 2 . . . . . 38 PRO HB3 . 51354 1 245 . 1 . 1 37 37 PRO C C 13 177.181 0.000 . 1 . . . . . 38 PRO C . 51354 1 246 . 1 . 1 37 37 PRO CA C 13 63.113 0.000 . 1 . . . . . 38 PRO CA . 51354 1 247 . 1 . 1 37 37 PRO CB C 13 32.017 0.000 . 1 . . . . . 38 PRO CB . 51354 1 248 . 1 . 1 38 38 MET H H 1 8.449 0.002 . 1 . . . . . 39 MET H . 51354 1 249 . 1 . 1 38 38 MET HA H 1 4.403 0.000 . 1 . . . . . 39 MET HA . 51354 1 250 . 1 . 1 38 38 MET HB2 H 1 2.031 0.000 . 1 . . . . . 39 MET HB2 . 51354 1 251 . 1 . 1 38 38 MET HB3 H 1 2.031 0.000 . 1 . . . . . 39 MET HB3 . 51354 1 252 . 1 . 1 38 38 MET C C 13 176.509 0.019 . 1 . . . . . 39 MET C . 51354 1 253 . 1 . 1 38 38 MET CA C 13 55.864 0.021 . 1 . . . . . 39 MET CA . 51354 1 254 . 1 . 1 38 38 MET CB C 13 33.090 0.005 . 1 . . . . . 39 MET CB . 51354 1 255 . 1 . 1 38 38 MET N N 15 120.511 0.015 . 1 . . . . . 39 MET N . 51354 1 256 . 1 . 1 39 39 GLU H H 1 8.496 0.003 . 1 . . . . . 40 GLU H . 51354 1 257 . 1 . 1 39 39 GLU HA H 1 4.303 0.000 . 1 . . . . . 40 GLU HA . 51354 1 258 . 1 . 1 39 39 GLU HB2 H 1 1.951 0.000 . 2 . . . . . 40 GLU HB2 . 51354 1 259 . 1 . 1 39 39 GLU HB3 H 1 2.083 0.000 . 2 . . . . . 40 GLU HB3 . 51354 1 260 . 1 . 1 39 39 GLU C C 13 176.602 0.007 . 1 . . . . . 40 GLU C . 51354 1 261 . 1 . 1 39 39 GLU CA C 13 56.779 0.001 . 1 . . . . . 40 GLU CA . 51354 1 262 . 1 . 1 39 39 GLU CB C 13 29.967 0.017 . 1 . . . . . 40 GLU CB . 51354 1 263 . 1 . 1 39 39 GLU N N 15 121.651 0.012 . 1 . . . . . 40 GLU N . 51354 1 264 . 1 . 1 40 40 SER H H 1 8.303 0.002 . 1 . . . . . 41 SER H . 51354 1 265 . 1 . 1 40 40 SER HA H 1 4.369 0.000 . 1 . . . . . 41 SER HA . 51354 1 266 . 1 . 1 40 40 SER HB2 H 1 3.828 0.000 . 1 . . . . . 41 SER HB2 . 51354 1 267 . 1 . 1 40 40 SER HB3 H 1 3.828 0.000 . 1 . . . . . 41 SER HB3 . 51354 1 268 . 1 . 1 40 40 SER C C 13 174.713 0.017 . 1 . . . . . 41 SER C . 51354 1 269 . 1 . 1 40 40 SER CA C 13 58.751 0.014 . 1 . . . . . 41 SER CA . 51354 1 270 . 1 . 1 40 40 SER CB C 13 63.790 0.003 . 1 . . . . . 41 SER CB . 51354 1 271 . 1 . 1 40 40 SER N N 15 116.360 0.012 . 1 . . . . . 41 SER N . 51354 1 272 . 1 . 1 41 41 GLN H H 1 8.346 0.001 . 1 . . . . . 42 GLN H . 51354 1 273 . 1 . 1 41 41 GLN HA H 1 4.267 0.000 . 1 . . . . . 42 GLN HA . 51354 1 274 . 1 . 1 41 41 GLN HB2 H 1 1.896 0.000 . 1 . . . . . 42 GLN HB2 . 51354 1 275 . 1 . 1 41 41 GLN HB3 H 1 1.896 0.000 . 1 . . . . . 42 GLN HB3 . 51354 1 276 . 1 . 1 41 41 GLN C C 13 175.743 0.018 . 1 . . . . . 42 GLN C . 51354 1 277 . 1 . 1 41 41 GLN CA C 13 56.163 0.000 . 1 . . . . . 42 GLN CA . 51354 1 278 . 1 . 1 41 41 GLN CB C 13 29.300 0.000 . 1 . . . . . 42 GLN CB . 51354 1 279 . 1 . 1 41 41 GLN N N 15 121.687 0.014 . 1 . . . . . 42 GLN N . 51354 1 280 . 1 . 1 42 42 PHE H H 1 8.191 0.002 . 1 . . . . . 43 PHE H . 51354 1 281 . 1 . 1 42 42 PHE HA H 1 4.630 0.000 . 1 . . . . . 43 PHE HA . 51354 1 282 . 1 . 1 42 42 PHE HB2 H 1 2.994 0.000 . 2 . . . . . 43 PHE HB2 . 51354 1 283 . 1 . 1 42 42 PHE HB3 H 1 3.143 0.000 . 2 . . . . . 43 PHE HB3 . 51354 1 284 . 1 . 1 42 42 PHE C C 13 175.673 0.022 . 1 . . . . . 43 PHE C . 51354 1 285 . 1 . 1 42 42 PHE CA C 13 57.697 0.006 . 1 . . . . . 43 PHE CA . 51354 1 286 . 1 . 1 42 42 PHE CB C 13 39.450 0.001 . 1 . . . . . 43 PHE CB . 51354 1 287 . 1 . 1 42 42 PHE N N 15 120.560 0.021 . 1 . . . . . 43 PHE N . 51354 1 288 . 1 . 1 43 43 GLN H H 1 8.311 0.003 . 1 . . . . . 44 GLN H . 51354 1 289 . 1 . 1 43 43 GLN HA H 1 4.309 0.000 . 1 . . . . . 44 GLN HA . 51354 1 290 . 1 . 1 43 43 GLN HB2 H 1 1.926 0.000 . 2 . . . . . 44 GLN HB2 . 51354 1 291 . 1 . 1 43 43 GLN HB3 H 1 2.089 0.000 . 2 . . . . . 44 GLN HB3 . 51354 1 292 . 1 . 1 43 43 GLN C C 13 176.120 0.006 . 1 . . . . . 44 GLN C . 51354 1 293 . 1 . 1 43 43 GLN CA C 13 55.874 0.008 . 1 . . . . . 44 GLN CA . 51354 1 294 . 1 . 1 43 43 GLN CB C 13 29.517 0.018 . 1 . . . . . 44 GLN CB . 51354 1 295 . 1 . 1 43 43 GLN N N 15 122.115 0.009 . 1 . . . . . 44 GLN N . 51354 1 296 . 1 . 1 44 44 GLY H H 1 8.052 0.002 . 1 . . . . . 45 GLY H . 51354 1 297 . 1 . 1 44 44 GLY HA2 H 1 3.923 0.000 . 1 . . . . . 45 GLY HA2 . 51354 1 298 . 1 . 1 44 44 GLY HA3 H 1 3.923 0.000 . 1 . . . . . 45 GLY HA3 . 51354 1 299 . 1 . 1 44 44 GLY C C 13 174.318 0.006 . 1 . . . . . 45 GLY C . 51354 1 300 . 1 . 1 44 44 GLY CA C 13 45.387 0.005 . 1 . . . . . 45 GLY CA . 51354 1 301 . 1 . 1 44 44 GLY N N 15 109.509 0.010 . 1 . . . . . 45 GLY N . 51354 1 302 . 1 . 1 45 45 GLU H H 1 8.367 0.002 . 1 . . . . . 46 GLU H . 51354 1 303 . 1 . 1 45 45 GLU HA H 1 4.265 0.000 . 1 . . . . . 46 GLU HA . 51354 1 304 . 1 . 1 45 45 GLU HB2 H 1 1.940 0.000 . 2 . . . . . 46 GLU HB2 . 51354 1 305 . 1 . 1 45 45 GLU HB3 H 1 2.083 0.000 . 2 . . . . . 46 GLU HB3 . 51354 1 306 . 1 . 1 45 45 GLU C C 13 176.326 0.015 . 1 . . . . . 46 GLU C . 51354 1 307 . 1 . 1 45 45 GLU CA C 13 56.743 0.001 . 1 . . . . . 46 GLU CA . 51354 1 308 . 1 . 1 45 45 GLU CB C 13 30.073 0.000 . 1 . . . . . 46 GLU CB . 51354 1 309 . 1 . 1 45 45 GLU N N 15 120.617 0.007 . 1 . . . . . 46 GLU N . 51354 1 310 . 1 . 1 46 46 ASP H H 1 8.468 0.002 . 1 . . . . . 47 ASP H . 51354 1 311 . 1 . 1 46 46 ASP HA H 1 4.551 0.000 . 1 . . . . . 47 ASP HA . 51354 1 312 . 1 . 1 46 46 ASP HB2 H 1 2.655 0.000 . 2 . . . . . 47 ASP HB2 . 51354 1 313 . 1 . 1 46 46 ASP HB3 H 1 2.714 0.000 . 2 . . . . . 47 ASP HB3 . 51354 1 314 . 1 . 1 46 46 ASP C C 13 176.460 0.060 . 1 . . . . . 47 ASP C . 51354 1 315 . 1 . 1 46 46 ASP CA C 13 54.394 0.031 . 1 . . . . . 47 ASP CA . 51354 1 316 . 1 . 1 46 46 ASP CB C 13 40.759 0.022 . 1 . . . . . 47 ASP CB . 51354 1 317 . 1 . 1 46 46 ASP N N 15 120.730 0.007 . 1 . . . . . 47 ASP N . 51354 1 318 . 1 . 1 47 47 ARG H H 1 8.162 0.003 . 1 . . . . . 48 ARG H . 51354 1 319 . 1 . 1 47 47 ARG HA H 1 4.375 0.000 . 1 . . . . . 48 ARG HA . 51354 1 320 . 1 . 1 47 47 ARG HB2 H 1 1.746 0.000 . 2 . . . . . 48 ARG HB2 . 51354 1 321 . 1 . 1 47 47 ARG HB3 H 1 1.827 0.000 . 2 . . . . . 48 ARG HB3 . 51354 1 322 . 1 . 1 47 47 ARG C C 13 176.134 0.066 . 1 . . . . . 48 ARG C . 51354 1 323 . 1 . 1 47 47 ARG CA C 13 56.374 0.047 . 1 . . . . . 48 ARG CA . 51354 1 324 . 1 . 1 47 47 ARG CB C 13 30.404 0.012 . 1 . . . . . 48 ARG CB . 51354 1 325 . 1 . 1 47 47 ARG N N 15 121.349 0.000 . 1 . . . . . 48 ARG N . 51354 1 326 . 1 . 1 48 48 LYS H H 1 8.137 0.005 . 1 . . . . . 49 LYS H . 51354 1 327 . 1 . 1 48 48 LYS HA H 1 4.160 0.000 . 1 . . . . . 49 LYS HA . 51354 1 328 . 1 . 1 48 48 LYS HB2 H 1 1.626 0.000 . 1 . . . . . 49 LYS HB2 . 51354 1 329 . 1 . 1 48 48 LYS HB3 H 1 1.626 0.000 . 1 . . . . . 49 LYS HB3 . 51354 1 330 . 1 . 1 48 48 LYS C C 13 176.319 0.008 . 1 . . . . . 49 LYS C . 51354 1 331 . 1 . 1 48 48 LYS CA C 13 56.793 0.001 . 1 . . . . . 49 LYS CA . 51354 1 332 . 1 . 1 48 48 LYS CB C 13 32.755 0.034 . 1 . . . . . 49 LYS CB . 51354 1 333 . 1 . 1 48 48 LYS N N 15 121.332 0.000 . 1 . . . . . 49 LYS N . 51354 1 334 . 1 . 1 49 49 PHE H H 1 8.082 0.003 . 1 . . . . . 50 PHE H . 51354 1 335 . 1 . 1 49 49 PHE HA H 1 4.620 0.000 . 1 . . . . . 50 PHE HA . 51354 1 336 . 1 . 1 49 49 PHE HB2 H 1 2.952 0.000 . 2 . . . . . 50 PHE HB2 . 51354 1 337 . 1 . 1 49 49 PHE HB3 H 1 3.151 0.000 . 2 . . . . . 50 PHE HB3 . 51354 1 338 . 1 . 1 49 49 PHE C C 13 174.946 0.014 . 1 . . . . . 50 PHE C . 51354 1 339 . 1 . 1 49 49 PHE CA C 13 57.253 0.008 . 1 . . . . . 50 PHE CA . 51354 1 340 . 1 . 1 49 49 PHE CB C 13 39.692 0.008 . 1 . . . . . 50 PHE CB . 51354 1 341 . 1 . 1 49 49 PHE N N 15 119.939 0.009 . 1 . . . . . 50 PHE N . 51354 1 342 . 1 . 1 50 50 ALA H H 1 8.071 0.002 . 1 . . . . . 51 ALA H . 51354 1 343 . 1 . 1 50 50 ALA C C 13 175.047 0.000 . 1 . . . . . 51 ALA C . 51354 1 344 . 1 . 1 50 50 ALA CA C 13 50.448 0.000 . 1 . . . . . 51 ALA CA . 51354 1 345 . 1 . 1 50 50 ALA CB C 13 18.410 0.000 . 1 . . . . . 51 ALA CB . 51354 1 346 . 1 . 1 50 50 ALA N N 15 126.702 0.017 . 1 . . . . . 51 ALA N . 51354 1 347 . 1 . 1 51 51 PRO HA H 1 4.363 0.000 . 1 . . . . . 52 PRO HA . 51354 1 348 . 1 . 1 51 51 PRO HB2 H 1 1.875 0.000 . 2 . . . . . 52 PRO HB2 . 51354 1 349 . 1 . 1 51 51 PRO HB3 H 1 2.275 0.000 . 2 . . . . . 52 PRO HB3 . 51354 1 350 . 1 . 1 51 51 PRO C C 13 176.942 0.003 . 1 . . . . . 52 PRO C . 51354 1 351 . 1 . 1 51 51 PRO CA C 13 63.219 0.000 . 1 . . . . . 52 PRO CA . 51354 1 352 . 1 . 1 51 51 PRO CB C 13 32.083 0.000 . 1 . . . . . 52 PRO CB . 51354 1 353 . 1 . 1 52 52 GLN H H 1 8.476 0.003 . 1 . . . . . 53 GLN H . 51354 1 354 . 1 . 1 52 52 GLN HA H 1 4.289 0.000 . 1 . . . . . 53 GLN HA . 51354 1 355 . 1 . 1 52 52 GLN HB2 H 1 1.940 0.000 . 2 . . . . . 53 GLN HB2 . 51354 1 356 . 1 . 1 52 52 GLN HB3 H 1 2.027 0.000 . 2 . . . . . 53 GLN HB3 . 51354 1 357 . 1 . 1 52 52 GLN C C 13 176.002 0.023 . 1 . . . . . 53 GLN C . 51354 1 358 . 1 . 1 52 52 GLN CA C 13 55.851 0.005 . 1 . . . . . 53 GLN CA . 51354 1 359 . 1 . 1 52 52 GLN CB C 13 29.433 0.002 . 1 . . . . . 53 GLN CB . 51354 1 360 . 1 . 1 52 52 GLN N N 15 120.275 0.030 . 1 . . . . . 53 GLN N . 51354 1 361 . 1 . 1 53 53 ILE H H 1 8.139 0.002 . 1 . . . . . 54 ILE H . 51354 1 362 . 1 . 1 53 53 ILE HA H 1 4.135 0.000 . 1 . . . . . 54 ILE HA . 51354 1 363 . 1 . 1 53 53 ILE HB H 1 1.845 0.000 . 1 . . . . . 54 ILE HB . 51354 1 364 . 1 . 1 53 53 ILE C C 13 176.047 0.026 . 1 . . . . . 54 ILE C . 51354 1 365 . 1 . 1 53 53 ILE CA C 13 61.170 0.010 . 1 . . . . . 54 ILE CA . 51354 1 366 . 1 . 1 53 53 ILE CB C 13 38.631 0.009 . 1 . . . . . 54 ILE CB . 51354 1 367 . 1 . 1 53 53 ILE N N 15 122.308 0.003 . 1 . . . . . 54 ILE N . 51354 1 368 . 1 . 1 54 54 ARG H H 1 8.390 0.001 . 1 . . . . . 55 ARG H . 51354 1 369 . 1 . 1 54 54 ARG HA H 1 4.205 0.000 . 1 . . . . . 55 ARG HA . 51354 1 370 . 1 . 1 54 54 ARG HB2 H 1 1.724 0.000 . 2 . . . . . 55 ARG HB2 . 51354 1 371 . 1 . 1 54 54 ARG HB3 H 1 1.800 0.000 . 2 . . . . . 55 ARG HB3 . 51354 1 372 . 1 . 1 54 54 ARG C C 13 176.113 0.063 . 1 . . . . . 55 ARG C . 51354 1 373 . 1 . 1 54 54 ARG CA C 13 55.957 0.004 . 1 . . . . . 55 ARG CA . 51354 1 374 . 1 . 1 54 54 ARG CB C 13 30.765 0.099 . 1 . . . . . 55 ARG CB . 51354 1 375 . 1 . 1 54 54 ARG N N 15 125.403 0.004 . 1 . . . . . 55 ARG N . 51354 1 376 . 1 . 1 55 55 VAL H H 1 8.142 0.007 . 1 . . . . . 56 VAL H . 51354 1 377 . 1 . 1 55 55 VAL HA H 1 4.076 0.000 . 1 . . . . . 56 VAL HA . 51354 1 378 . 1 . 1 55 55 VAL HB H 1 2.030 0.000 . 1 . . . . . 56 VAL HB . 51354 1 379 . 1 . 1 55 55 VAL C C 13 175.565 0.021 . 1 . . . . . 56 VAL C . 51354 1 380 . 1 . 1 55 55 VAL CA C 13 62.251 0.004 . 1 . . . . . 56 VAL CA . 51354 1 381 . 1 . 1 55 55 VAL CB C 13 32.858 0.038 . 1 . . . . . 56 VAL CB . 51354 1 382 . 1 . 1 55 55 VAL N N 15 121.209 0.032 . 1 . . . . . 56 VAL N . 51354 1 383 . 1 . 1 56 56 ASN H H 1 8.498 0.002 . 1 . . . . . 57 ASN H . 51354 1 384 . 1 . 1 56 56 ASN HA H 1 4.695 0.000 . 1 . . . . . 57 ASN HA . 51354 1 385 . 1 . 1 56 56 ASN HB2 H 1 2.722 0.000 . 2 . . . . . 57 ASN HB2 . 51354 1 386 . 1 . 1 56 56 ASN HB3 H 1 2.840 0.000 . 2 . . . . . 57 ASN HB3 . 51354 1 387 . 1 . 1 56 56 ASN C C 13 175.286 0.010 . 1 . . . . . 57 ASN C . 51354 1 388 . 1 . 1 56 56 ASN CA C 13 53.015 0.019 . 1 . . . . . 57 ASN CA . 51354 1 389 . 1 . 1 56 56 ASN CB C 13 38.776 0.002 . 1 . . . . . 57 ASN CB . 51354 1 390 . 1 . 1 56 56 ASN N N 15 122.430 0.015 . 1 . . . . . 57 ASN N . 51354 1 391 . 1 . 1 57 57 LEU H H 1 8.320 0.001 . 1 . . . . . 58 LEU H . 51354 1 392 . 1 . 1 57 57 LEU HA H 1 4.257 0.000 . 1 . . . . . 58 LEU HA . 51354 1 393 . 1 . 1 57 57 LEU HB2 H 1 1.498 0.000 . 2 . . . . . 58 LEU HB2 . 51354 1 394 . 1 . 1 57 57 LEU HB3 H 1 1.576 0.000 . 2 . . . . . 58 LEU HB3 . 51354 1 395 . 1 . 1 57 57 LEU C C 13 177.161 0.021 . 1 . . . . . 58 LEU C . 51354 1 396 . 1 . 1 57 57 LEU CA C 13 55.555 0.026 . 1 . . . . . 58 LEU CA . 51354 1 397 . 1 . 1 57 57 LEU CB C 13 42.160 0.035 . 1 . . . . . 58 LEU CB . 51354 1 398 . 1 . 1 57 57 LEU N N 15 123.427 0.011 . 1 . . . . . 58 LEU N . 51354 1 399 . 1 . 1 58 58 ASN H H 1 8.345 0.003 . 1 . . . . . 59 ASN H . 51354 1 400 . 1 . 1 58 58 ASN HA H 1 4.639 0.000 . 1 . . . . . 59 ASN HA . 51354 1 401 . 1 . 1 58 58 ASN HB2 H 1 2.688 0.000 . 2 . . . . . 59 ASN HB2 . 51354 1 402 . 1 . 1 58 58 ASN HB3 H 1 2.768 0.000 . 2 . . . . . 59 ASN HB3 . 51354 1 403 . 1 . 1 58 58 ASN C C 13 174.961 0.008 . 1 . . . . . 59 ASN C . 51354 1 404 . 1 . 1 58 58 ASN CA C 13 53.322 0.005 . 1 . . . . . 59 ASN CA . 51354 1 405 . 1 . 1 58 58 ASN CB C 13 38.633 0.046 . 1 . . . . . 59 ASN CB . 51354 1 406 . 1 . 1 58 58 ASN N N 15 118.408 0.006 . 1 . . . . . 59 ASN N . 51354 1 407 . 1 . 1 59 59 TYR H H 1 7.925 0.002 . 1 . . . . . 60 TYR H . 51354 1 408 . 1 . 1 59 59 TYR HA H 1 4.505 0.000 . 1 . . . . . 60 TYR HA . 51354 1 409 . 1 . 1 59 59 TYR HB2 H 1 2.986 0.000 . 1 . . . . . 60 TYR HB2 . 51354 1 410 . 1 . 1 59 59 TYR HB3 H 1 2.986 0.000 . 1 . . . . . 60 TYR HB3 . 51354 1 411 . 1 . 1 59 59 TYR C C 13 175.638 0.022 . 1 . . . . . 60 TYR C . 51354 1 412 . 1 . 1 59 59 TYR CA C 13 58.103 0.006 . 1 . . . . . 60 TYR CA . 51354 1 413 . 1 . 1 59 59 TYR CB C 13 38.656 0.030 . 1 . . . . . 60 TYR CB . 51354 1 414 . 1 . 1 59 59 TYR N N 15 120.559 0.006 . 1 . . . . . 60 TYR N . 51354 1 415 . 1 . 1 60 60 ARG H H 1 8.097 0.001 . 1 . . . . . 61 ARG H . 51354 1 416 . 1 . 1 60 60 ARG HA H 1 4.243 0.000 . 1 . . . . . 61 ARG HA . 51354 1 417 . 1 . 1 60 60 ARG HB2 H 1 1.666 0.000 . 2 . . . . . 61 ARG HB2 . 51354 1 418 . 1 . 1 60 60 ARG HB3 H 1 1.784 0.000 . 2 . . . . . 61 ARG HB3 . 51354 1 419 . 1 . 1 60 60 ARG C C 13 175.799 0.019 . 1 . . . . . 61 ARG C . 51354 1 420 . 1 . 1 60 60 ARG CA C 13 55.914 0.018 . 1 . . . . . 61 ARG CA . 51354 1 421 . 1 . 1 60 60 ARG CB C 13 30.807 0.010 . 1 . . . . . 61 ARG CB . 51354 1 422 . 1 . 1 60 60 ARG N N 15 123.007 0.005 . 1 . . . . . 61 ARG N . 51354 1 423 . 1 . 1 61 61 LYS H H 1 8.237 0.001 . 1 . . . . . 62 LYS H . 51354 1 424 . 1 . 1 61 61 LYS HA H 1 4.251 0.000 . 1 . . . . . 62 LYS HA . 51354 1 425 . 1 . 1 61 61 LYS HB2 H 1 1.771 0.000 . 2 . . . . . 62 LYS HB2 . 51354 1 426 . 1 . 1 61 61 LYS HB3 H 1 1.834 0.000 . 2 . . . . . 62 LYS HB3 . 51354 1 427 . 1 . 1 61 61 LYS C C 13 177.084 0.013 . 1 . . . . . 62 LYS C . 51354 1 428 . 1 . 1 61 61 LYS CA C 13 56.615 0.037 . 1 . . . . . 62 LYS CA . 51354 1 429 . 1 . 1 61 61 LYS CB C 13 33.056 0.035 . 1 . . . . . 62 LYS CB . 51354 1 430 . 1 . 1 61 61 LYS N N 15 122.850 0.010 . 1 . . . . . 62 LYS N . 51354 1 431 . 1 . 1 62 62 GLY H H 1 8.453 0.002 . 1 . . . . . 63 GLY H . 51354 1 432 . 1 . 1 62 62 GLY HA2 H 1 4.021 0.000 . 1 . . . . . 63 GLY HA2 . 51354 1 433 . 1 . 1 62 62 GLY HA3 H 1 4.021 0.000 . 1 . . . . . 63 GLY HA3 . 51354 1 434 . 1 . 1 62 62 GLY C C 13 174.488 0.003 . 1 . . . . . 63 GLY C . 51354 1 435 . 1 . 1 62 62 GLY CA C 13 45.300 0.005 . 1 . . . . . 63 GLY CA . 51354 1 436 . 1 . 1 62 62 GLY N N 15 110.462 0.019 . 1 . . . . . 63 GLY N . 51354 1 437 . 1 . 1 63 63 THR H H 1 8.146 0.003 . 1 . . . . . 64 THR H . 51354 1 438 . 1 . 1 63 63 THR HA H 1 4.365 0.000 . 1 . . . . . 64 THR HA . 51354 1 439 . 1 . 1 63 63 THR HB H 1 4.293 0.000 . 1 . . . . . 64 THR HB . 51354 1 440 . 1 . 1 63 63 THR C C 13 175.398 0.045 . 1 . . . . . 64 THR C . 51354 1 441 . 1 . 1 63 63 THR CA C 13 61.947 0.007 . 1 . . . . . 64 THR CA . 51354 1 442 . 1 . 1 63 63 THR CB C 13 69.921 0.008 . 1 . . . . . 64 THR CB . 51354 1 443 . 1 . 1 63 63 THR N N 15 112.920 0.010 . 1 . . . . . 64 THR N . 51354 1 444 . 1 . 1 64 64 GLY H H 1 8.493 0.002 . 1 . . . . . 65 GLY H . 51354 1 445 . 1 . 1 64 64 GLY HA2 H 1 3.949 0.000 . 1 . . . . . 65 GLY HA2 . 51354 1 446 . 1 . 1 64 64 GLY HA3 H 1 3.949 0.000 . 1 . . . . . 65 GLY HA3 . 51354 1 447 . 1 . 1 64 64 GLY C C 13 173.880 0.013 . 1 . . . . . 65 GLY C . 51354 1 448 . 1 . 1 64 64 GLY CA C 13 45.329 0.007 . 1 . . . . . 65 GLY CA . 51354 1 449 . 1 . 1 64 64 GLY N N 15 111.351 0.010 . 1 . . . . . 65 GLY N . 51354 1 450 . 1 . 1 65 65 ALA H H 1 8.163 0.004 . 1 . . . . . 66 ALA H . 51354 1 451 . 1 . 1 65 65 ALA HA H 1 4.357 0.000 . 1 . . . . . 66 ALA HA . 51354 1 452 . 1 . 1 65 65 ALA HB1 H 1 1.377 0.000 . 1 . . . . . 66 ALA HB1 . 51354 1 453 . 1 . 1 65 65 ALA HB2 H 1 1.377 0.000 . 1 . . . . . 66 ALA HB2 . 51354 1 454 . 1 . 1 65 65 ALA HB3 H 1 1.377 0.000 . 1 . . . . . 66 ALA HB3 . 51354 1 455 . 1 . 1 65 65 ALA C C 13 177.861 0.009 . 1 . . . . . 66 ALA C . 51354 1 456 . 1 . 1 65 65 ALA CA C 13 52.444 0.009 . 1 . . . . . 66 ALA CA . 51354 1 457 . 1 . 1 65 65 ALA CB C 13 19.439 0.028 . 1 . . . . . 66 ALA CB . 51354 1 458 . 1 . 1 65 65 ALA N N 15 123.816 0.004 . 1 . . . . . 66 ALA N . 51354 1 459 . 1 . 1 66 66 SER H H 1 8.303 0.002 . 1 . . . . . 67 SER H . 51354 1 460 . 1 . 1 66 66 SER HA H 1 4.423 0.000 . 1 . . . . . 67 SER HA . 51354 1 461 . 1 . 1 66 66 SER HB2 H 1 3.855 0.000 . 1 . . . . . 67 SER HB2 . 51354 1 462 . 1 . 1 66 66 SER HB3 H 1 3.855 0.000 . 1 . . . . . 67 SER HB3 . 51354 1 463 . 1 . 1 66 66 SER C C 13 174.110 0.002 . 1 . . . . . 67 SER C . 51354 1 464 . 1 . 1 66 66 SER CA C 13 58.365 0.008 . 1 . . . . . 67 SER CA . 51354 1 465 . 1 . 1 66 66 SER CB C 13 63.825 0.003 . 1 . . . . . 67 SER CB . 51354 1 466 . 1 . 1 66 66 SER N N 15 115.275 0.004 . 1 . . . . . 67 SER N . 51354 1 467 . 1 . 1 67 67 GLN H H 1 8.310 0.002 . 1 . . . . . 68 GLN H . 51354 1 468 . 1 . 1 67 67 GLN C C 13 173.779 0.000 . 1 . . . . . 68 GLN C . 51354 1 469 . 1 . 1 67 67 GLN CA C 13 53.583 0.000 . 1 . . . . . 68 GLN CA . 51354 1 470 . 1 . 1 67 67 GLN CB C 13 29.150 0.000 . 1 . . . . . 68 GLN CB . 51354 1 471 . 1 . 1 67 67 GLN N N 15 122.763 0.008 . 1 . . . . . 68 GLN N . 51354 1 472 . 1 . 1 68 68 PRO HA H 1 4.386 0.000 . 1 . . . . . 69 PRO HA . 51354 1 473 . 1 . 1 68 68 PRO HB2 H 1 1.846 0.000 . 2 . . . . . 69 PRO HB2 . 51354 1 474 . 1 . 1 68 68 PRO HB3 H 1 2.241 0.000 . 2 . . . . . 69 PRO HB3 . 51354 1 475 . 1 . 1 68 68 PRO C C 13 176.293 0.004 . 1 . . . . . 69 PRO C . 51354 1 476 . 1 . 1 68 68 PRO CA C 13 63.030 0.000 . 1 . . . . . 69 PRO CA . 51354 1 477 . 1 . 1 68 68 PRO CB C 13 32.110 0.000 . 1 . . . . . 69 PRO CB . 51354 1 478 . 1 . 1 69 69 ASP H H 1 8.441 0.001 . 1 . . . . . 70 ASP H . 51354 1 479 . 1 . 1 69 69 ASP C C 13 175.060 0.000 . 1 . . . . . 70 ASP C . 51354 1 480 . 1 . 1 69 69 ASP CA C 13 52.032 0.000 . 1 . . . . . 70 ASP CA . 51354 1 481 . 1 . 1 69 69 ASP CB C 13 41.264 0.000 . 1 . . . . . 70 ASP CB . 51354 1 482 . 1 . 1 69 69 ASP N N 15 122.257 0.009 . 1 . . . . . 70 ASP N . 51354 1 483 . 1 . 1 70 70 PRO HA H 1 4.436 0.000 . 1 . . . . . 71 PRO HA . 51354 1 484 . 1 . 1 70 70 PRO HB2 H 1 2.265 0.000 . 2 . . . . . 71 PRO HB2 . 51354 1 485 . 1 . 1 70 70 PRO HB3 H 1 1.960 0.000 . 2 . . . . . 71 PRO HB3 . 51354 1 486 . 1 . 1 70 70 PRO C C 13 176.892 0.010 . 1 . . . . . 71 PRO C . 51354 1 487 . 1 . 1 70 70 PRO CA C 13 63.586 0.000 . 1 . . . . . 71 PRO CA . 51354 1 488 . 1 . 1 70 70 PRO CB C 13 32.202 0.000 . 1 . . . . . 71 PRO CB . 51354 1 489 . 1 . 1 71 71 ASN H H 1 8.524 0.001 . 1 . . . . . 72 ASN H . 51354 1 490 . 1 . 1 71 71 ASN HA H 1 4.706 0.000 . 1 . . . . . 72 ASN HA . 51354 1 491 . 1 . 1 71 71 ASN HB2 H 1 2.866 0.000 . 2 . . . . . 72 ASN HB2 . 51354 1 492 . 1 . 1 71 71 ASN HB3 H 1 2.744 0.000 . 2 . . . . . 72 ASN HB3 . 51354 1 493 . 1 . 1 71 71 ASN C C 13 174.231 0.044 . 1 . . . . . 72 ASN C . 51354 1 494 . 1 . 1 71 71 ASN CA C 13 53.496 0.012 . 1 . . . . . 72 ASN CA . 51354 1 495 . 1 . 1 71 71 ASN CB C 13 38.945 0.014 . 1 . . . . . 72 ASN CB . 51354 1 496 . 1 . 1 71 71 ASN N N 15 118.272 0.019 . 1 . . . . . 72 ASN N . 51354 1 497 . 1 . 1 72 72 ARG H H 1 7.649 0.004 . 1 . . . . . 73 ARG H . 51354 1 498 . 1 . 1 72 72 ARG C C 13 180.688 0.000 . 1 . . . . . 73 ARG C . 51354 1 499 . 1 . 1 72 72 ARG CA C 13 57.481 0.000 . 1 . . . . . 73 ARG CA . 51354 1 500 . 1 . 1 72 72 ARG CB C 13 31.543 0.000 . 1 . . . . . 73 ARG CB . 51354 1 501 . 1 . 1 72 72 ARG N N 15 125.808 0.010 . 1 . . . . . 73 ARG N . 51354 1 stop_ save_