data_51486 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51486 _Entry.Title ; Assignment of SAM1-SASH1 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-09 _Entry.Accession_date 2022-06-09 _Entry.Last_release_date 2022-06-09 _Entry.Original_release_date 2022-06-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 Christopher Clements . M. . . 51486 2 Yiqun Shellman . G. . . 51486 3 Beat Vogeli . R. . . 51486 4 Morkos Henen . A. . . 51486 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Colorado, Anschutz Medical Campus, Aurora, Colorado, USA' . 51486 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51486 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 192 51486 '15N chemical shifts' 57 51486 '1H chemical shifts' 57 51486 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 . . 2022-11-11 . original BMRB . 51486 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51486 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36341956 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; SAM1 domain in SASH1 is showing two solution species among them one is monomeric disordered and the other is folded oligomeric. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full 'Journal of structural biology' _Citation.Journal_volume 214 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-8657 _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 107914 _Citation.Page_last 107914 _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 Christopher Clements . M. . . 51486 1 2 Beat Vogeli . R. . . 51486 1 3 Yiqun Shellman . G. . . 51486 1 4 Morkos Henen . A. . . 51486 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SAM1, SASH1, NMR, lung, respiratory distress , disordered proteins' 51486 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51486 _Assembly.ID 1 _Assembly.Name SAM1-SASH1 _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 yes _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 SAM1-SASH1 1 $entity_1 . . yes native no no . . . 51486 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51486 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SKGRPPQPKSVEDLLDRINL KEHMPTFLFNGYEDLDTFKL LEEEDLDELNIRDPEHRAVL LTAVELLQEYDSNSDQHHHH HH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . _Entity.DB_query_revised_last_date . 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 1 628 SER . 51486 1 2 629 LYS . 51486 1 3 630 GLY . 51486 1 4 631 ARG . 51486 1 5 632 PRO . 51486 1 6 633 PRO . 51486 1 7 634 GLN . 51486 1 8 635 PRO . 51486 1 9 636 LYS . 51486 1 10 637 SER . 51486 1 11 638 VAL . 51486 1 12 639 GLU . 51486 1 13 640 ASP . 51486 1 14 641 LEU . 51486 1 15 642 LEU . 51486 1 16 643 ASP . 51486 1 17 644 ARG . 51486 1 18 645 ILE . 51486 1 19 646 ASN . 51486 1 20 647 LEU . 51486 1 21 648 LYS . 51486 1 22 649 GLU . 51486 1 23 650 HIS . 51486 1 24 651 MET . 51486 1 25 652 PRO . 51486 1 26 653 THR . 51486 1 27 654 PHE . 51486 1 28 655 LEU . 51486 1 29 656 PHE . 51486 1 30 657 ASN . 51486 1 31 658 GLY . 51486 1 32 659 TYR . 51486 1 33 660 GLU . 51486 1 34 661 ASP . 51486 1 35 662 LEU . 51486 1 36 663 ASP . 51486 1 37 664 THR . 51486 1 38 665 PHE . 51486 1 39 666 LYS . 51486 1 40 667 LEU . 51486 1 41 668 LEU . 51486 1 42 669 GLU . 51486 1 43 670 GLU . 51486 1 44 671 GLU . 51486 1 45 672 ASP . 51486 1 46 673 LEU . 51486 1 47 674 ASP . 51486 1 48 675 GLU . 51486 1 49 676 LEU . 51486 1 50 677 ASN . 51486 1 51 678 ILE . 51486 1 52 679 ARG . 51486 1 53 680 ASP . 51486 1 54 681 PRO . 51486 1 55 682 GLU . 51486 1 56 683 HIS . 51486 1 57 684 ARG . 51486 1 58 685 ALA . 51486 1 59 686 VAL . 51486 1 60 687 LEU . 51486 1 61 688 LEU . 51486 1 62 689 THR . 51486 1 63 690 ALA . 51486 1 64 691 VAL . 51486 1 65 692 GLU . 51486 1 66 693 LEU . 51486 1 67 694 LEU . 51486 1 68 695 GLN . 51486 1 69 696 GLU . 51486 1 70 697 TYR . 51486 1 71 698 ASP . 51486 1 72 699 SER . 51486 1 73 700 ASN . 51486 1 74 701 SER . 51486 1 75 702 ASP . 51486 1 76 703 GLN . 51486 1 77 704 HIS . 51486 1 78 705 HIS . 51486 1 79 706 HIS . 51486 1 80 707 HIS . 51486 1 81 708 HIS . 51486 1 82 709 HIS . 51486 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 . SER 1 1 51486 1 . LYS 2 2 51486 1 . GLY 3 3 51486 1 . ARG 4 4 51486 1 . PRO 5 5 51486 1 . PRO 6 6 51486 1 . GLN 7 7 51486 1 . PRO 8 8 51486 1 . LYS 9 9 51486 1 . SER 10 10 51486 1 . VAL 11 11 51486 1 . GLU 12 12 51486 1 . ASP 13 13 51486 1 . LEU 14 14 51486 1 . LEU 15 15 51486 1 . ASP 16 16 51486 1 . ARG 17 17 51486 1 . ILE 18 18 51486 1 . ASN 19 19 51486 1 . LEU 20 20 51486 1 . LYS 21 21 51486 1 . GLU 22 22 51486 1 . HIS 23 23 51486 1 . MET 24 24 51486 1 . PRO 25 25 51486 1 . THR 26 26 51486 1 . PHE 27 27 51486 1 . LEU 28 28 51486 1 . PHE 29 29 51486 1 . ASN 30 30 51486 1 . GLY 31 31 51486 1 . TYR 32 32 51486 1 . GLU 33 33 51486 1 . ASP 34 34 51486 1 . LEU 35 35 51486 1 . ASP 36 36 51486 1 . THR 37 37 51486 1 . PHE 38 38 51486 1 . LYS 39 39 51486 1 . LEU 40 40 51486 1 . LEU 41 41 51486 1 . GLU 42 42 51486 1 . GLU 43 43 51486 1 . GLU 44 44 51486 1 . ASP 45 45 51486 1 . LEU 46 46 51486 1 . ASP 47 47 51486 1 . GLU 48 48 51486 1 . LEU 49 49 51486 1 . ASN 50 50 51486 1 . ILE 51 51 51486 1 . ARG 52 52 51486 1 . ASP 53 53 51486 1 . PRO 54 54 51486 1 . GLU 55 55 51486 1 . HIS 56 56 51486 1 . ARG 57 57 51486 1 . ALA 58 58 51486 1 . VAL 59 59 51486 1 . LEU 60 60 51486 1 . LEU 61 61 51486 1 . THR 62 62 51486 1 . ALA 63 63 51486 1 . VAL 64 64 51486 1 . GLU 65 65 51486 1 . LEU 66 66 51486 1 . LEU 67 67 51486 1 . GLN 68 68 51486 1 . GLU 69 69 51486 1 . TYR 70 70 51486 1 . ASP 71 71 51486 1 . SER 72 72 51486 1 . ASN 73 73 51486 1 . SER 74 74 51486 1 . ASP 75 75 51486 1 . GLN 76 76 51486 1 . HIS 77 77 51486 1 . HIS 78 78 51486 1 . HIS 79 79 51486 1 . HIS 80 80 51486 1 . HIS 81 81 51486 1 . HIS 82 82 51486 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 51486 _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 . . . . . . . . . . . . . 51486 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 51486 _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' . . . Escherichia coli e.coli Lemo21(DE3) . plasmid . . pMAL-c4x-1-H . . . 51486 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51486 _Sample.ID 1 _Sample.Name SAM1-SASH1 _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 SAM1-SASH1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 345.7 . . uM . . . . 51486 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51486 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 51486 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'SAM1 condition' _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' 100 . mM 51486 1 pH 7.0 . pH 51486 1 pressure 1 . atm 51486 1 temperature 278 . K 51486 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51486 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51486 1 'data analysis' . 51486 1 'peak picking' . 51486 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51486 _Software.ID 2 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51486 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51486 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51486 3 'peak picking' . 51486 3 processing . 51486 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51486 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51486 4 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 51486 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51486 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'BRUKER 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51486 _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 HSQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51486 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51486 1 3 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51486 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51486 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51486 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 51486 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'References SAM1' _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 na 'methyl carbon' . . . . Hz 0 na indirect 1 . . . . . 51486 1 H 1 DSS 'methyl protons' . . . . Hz 0 external direct 1 . . . . . 51486 1 N 15 na nitrogen . . . . Hz 0 na indirect 1 . . . . . 51486 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 51486 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SAM1-SASH1 LIST' _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 HSQC' . . . 51486 1 2 '3D HNCACB' . . . 51486 1 3 '3D HN(CA)CO' . . . 51486 1 4 '3D HNCO' . . . 51486 1 5 '3D HN(CO)CACB' . . . 51486 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 . . 51486 1 2 $software_2 . . 51486 1 3 $software_3 . . 51486 1 4 $software_4 . . 51486 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 1 1 SER C C 13 174.952 0.000 . 1 . . . . . 628 S C . 51486 1 2 . 1 . 1 1 1 SER CA C 13 59.415 0.000 . 1 . . . . . 628 S CA . 51486 1 3 . 1 . 1 1 1 SER CB C 13 63.368 0.000 . 1 . . . . . 628 S CB . 51486 1 4 . 1 . 1 1 1 SER N N 15 117.433 0.046 . 1 . . . . . 628 S N . 51486 1 5 . 1 . 1 2 2 LYS C C 13 176.998 0.000 . 1 . . . . . 629 K C . 51486 1 6 . 1 . 1 2 2 LYS CA C 13 56.687 0.036 . 1 . . . . . 629 K CA . 51486 1 7 . 1 . 1 2 2 LYS CB C 13 32.963 0.015 . 1 . . . . . 629 K CB . 51486 1 8 . 1 . 1 3 3 GLY H H 1 8.605 0.013 . 1 . . . . . 630 G HN . 51486 1 9 . 1 . 1 3 3 GLY C C 13 173.639 0.020 . 1 . . . . . 630 G C . 51486 1 10 . 1 . 1 3 3 GLY CA C 13 44.910 0.066 . 1 . . . . . 630 G CA . 51486 1 11 . 1 . 1 3 3 GLY N N 15 110.621 0.046 . 1 . . . . . 630 G N . 51486 1 12 . 1 . 1 4 4 ARG H H 1 8.302 0.019 . 1 . . . . . 631 R HN . 51486 1 13 . 1 . 1 4 4 ARG C C 13 174.054 0.000 . 1 . . . . . 631 R C . 51486 1 14 . 1 . 1 4 4 ARG CA C 13 53.791 0.000 . 1 . . . . . 631 R CA . 51486 1 15 . 1 . 1 4 4 ARG CB C 13 30.198 0.000 . 1 . . . . . 631 R CB . 51486 1 16 . 1 . 1 4 4 ARG N N 15 121.997 0.049 . 1 . . . . . 631 R N . 51486 1 17 . 1 . 1 5 5 PRO C C 13 173.330 0.000 . 1 . . . . . 632 P C . 51486 1 18 . 1 . 1 5 5 PRO CA C 13 63.069 0.000 . 1 . . . . . 632 P CA . 51486 1 19 . 1 . 1 5 5 PRO CB C 13 32.202 0.000 . 1 . . . . . 632 P CB . 51486 1 20 . 1 . 1 6 6 PRO C C 13 176.667 0.000 . 1 . . . . . 633 P C . 51486 1 21 . 1 . 1 6 6 PRO CA C 13 62.722 0.000 . 1 . . . . . 633 P CA . 51486 1 22 . 1 . 1 6 6 PRO CB C 13 32.116 0.000 . 1 . . . . . 633 P CB . 51486 1 23 . 1 . 1 7 7 GLN H H 1 8.570 0.030 . 1 . . . . . 634 Q HN . 51486 1 24 . 1 . 1 7 7 GLN C C 13 174.040 0.000 . 1 . . . . . 634 Q C . 51486 1 25 . 1 . 1 7 7 GLN CA C 13 53.452 0.000 . 1 . . . . . 634 Q CA . 51486 1 26 . 1 . 1 7 7 GLN CB C 13 29.148 0.000 . 1 . . . . . 634 Q CB . 51486 1 27 . 1 . 1 7 7 GLN N N 15 122.037 0.151 . 1 . . . . . 634 Q N . 51486 1 28 . 1 . 1 8 8 PRO C C 13 176.825 0.000 . 1 . . . . . 635 P C . 51486 1 29 . 1 . 1 8 8 PRO CA C 13 63.010 0.000 . 1 . . . . . 635 P CA . 51486 1 30 . 1 . 1 8 8 PRO CB C 13 32.125 0.000 . 1 . . . . . 635 P CB . 51486 1 31 . 1 . 1 9 9 LYS H H 1 8.631 0.011 . 1 . . . . . 636 K HN . 51486 1 32 . 1 . 1 9 9 LYS C C 13 176.734 0.002 . 1 . . . . . 636 K C . 51486 1 33 . 1 . 1 9 9 LYS CA C 13 56.459 0.006 . 1 . . . . . 636 K CA . 51486 1 34 . 1 . 1 9 9 LYS CB C 13 33.122 0.002 . 1 . . . . . 636 K CB . 51486 1 35 . 1 . 1 9 9 LYS N N 15 122.364 0.042 . 1 . . . . . 636 K N . 51486 1 36 . 1 . 1 10 10 SER H H 1 8.549 0.010 . 1 . . . . . 637 S HN . 51486 1 37 . 1 . 1 10 10 SER C C 13 174.922 0.007 . 1 . . . . . 637 S C . 51486 1 38 . 1 . 1 10 10 SER CA C 13 58.220 0.083 . 1 . . . . . 637 S CA . 51486 1 39 . 1 . 1 10 10 SER CB C 13 63.875 0.032 . 1 . . . . . 637 S CB . 51486 1 40 . 1 . 1 10 10 SER N N 15 117.617 0.083 . 1 . . . . . 637 S N . 51486 1 41 . 1 . 1 11 11 VAL H H 1 8.338 0.010 . 1 . . . . . 638 V HN . 51486 1 42 . 1 . 1 11 11 VAL C C 13 176.726 0.007 . 1 . . . . . 638 V C . 51486 1 43 . 1 . 1 11 11 VAL CA C 13 63.049 0.005 . 1 . . . . . 638 V CA . 51486 1 44 . 1 . 1 11 11 VAL CB C 13 32.397 0.000 . 1 . . . . . 638 V CB . 51486 1 45 . 1 . 1 11 11 VAL N N 15 121.758 0.053 . 1 . . . . . 638 V N . 51486 1 46 . 1 . 1 13 13 ASP H H 1 8.359 0.010 . 1 . . . . . 640 D HN . 51486 1 47 . 1 . 1 13 13 ASP C C 13 176.728 0.010 . 1 . . . . . 640 D C . 51486 1 48 . 1 . 1 13 13 ASP CA C 13 54.602 0.010 . 1 . . . . . 640 D CA . 51486 1 49 . 1 . 1 13 13 ASP CB C 13 41.126 0.004 . 1 . . . . . 640 D CB . 51486 1 50 . 1 . 1 13 13 ASP N N 15 121.391 0.150 . 1 . . . . . 640 D N . 51486 1 51 . 1 . 1 14 14 LEU H H 1 8.162 0.014 . 1 . . . . . 641 L HN . 51486 1 52 . 1 . 1 14 14 LEU C C 13 177.974 0.013 . 1 . . . . . 641 L C . 51486 1 53 . 1 . 1 14 14 LEU CA C 13 55.653 0.000 . 1 . . . . . 641 L CA . 51486 1 54 . 1 . 1 14 14 LEU CB C 13 41.970 0.038 . 1 . . . . . 641 L CB . 51486 1 55 . 1 . 1 14 14 LEU N N 15 122.367 0.046 . 1 . . . . . 641 L N . 51486 1 56 . 1 . 1 16 16 ASP H H 1 8.205 0.028 . 1 . . . . . 643 D HN . 51486 1 57 . 1 . 1 16 16 ASP C C 13 176.472 0.000 . 1 . . . . . 643 D C . 51486 1 58 . 1 . 1 16 16 ASP CA C 13 54.661 0.001 . 1 . . . . . 643 D CA . 51486 1 59 . 1 . 1 16 16 ASP CB C 13 40.830 0.036 . 1 . . . . . 643 D CB . 51486 1 60 . 1 . 1 16 16 ASP N N 15 120.183 0.080 . 1 . . . . . 643 D N . 51486 1 61 . 1 . 1 17 17 ARG H H 1 8.119 0.022 . 1 . . . . . 644 R HN . 51486 1 62 . 1 . 1 17 17 ARG C C 13 176.799 0.003 . 1 . . . . . 644 R C . 51486 1 63 . 1 . 1 17 17 ARG CA C 13 56.343 0.008 . 1 . . . . . 644 R CA . 51486 1 64 . 1 . 1 17 17 ARG CB C 13 30.503 0.025 . 1 . . . . . 644 R CB . 51486 1 65 . 1 . 1 17 17 ARG N N 15 120.593 0.095 . 1 . . . . . 644 R N . 51486 1 66 . 1 . 1 19 19 ASN H H 1 8.476 0.024 . 1 . . . . . 646 N HN . 51486 1 67 . 1 . 1 19 19 ASN C C 13 175.363 0.000 . 1 . . . . . 646 N C . 51486 1 68 . 1 . 1 19 19 ASN CA C 13 53.119 0.025 . 1 . . . . . 646 N CA . 51486 1 69 . 1 . 1 19 19 ASN CB C 13 38.702 0.036 . 1 . . . . . 646 N CB . 51486 1 70 . 1 . 1 19 19 ASN N N 15 121.798 0.068 . 1 . . . . . 646 N N . 51486 1 71 . 1 . 1 20 20 LEU H H 1 8.221 0.011 . 1 . . . . . 647 L HN . 51486 1 72 . 1 . 1 20 20 LEU C C 13 177.298 0.005 . 1 . . . . . 647 L C . 51486 1 73 . 1 . 1 20 20 LEU CA C 13 55.232 0.015 . 1 . . . . . 647 L CA . 51486 1 74 . 1 . 1 20 20 LEU CB C 13 42.296 0.000 . 1 . . . . . 647 L CB . 51486 1 75 . 1 . 1 20 20 LEU N N 15 123.026 0.064 . 1 . . . . . 647 L N . 51486 1 76 . 1 . 1 21 21 LYS H H 1 8.290 0.014 . 1 . . . . . 648 K HN . 51486 1 77 . 1 . 1 21 21 LYS C C 13 176.452 0.005 . 1 . . . . . 648 K C . 51486 1 78 . 1 . 1 21 21 LYS CA C 13 56.157 0.075 . 1 . . . . . 648 K CA . 51486 1 79 . 1 . 1 21 21 LYS CB C 13 32.935 0.011 . 1 . . . . . 648 K CB . 51486 1 80 . 1 . 1 21 21 LYS N N 15 121.885 0.029 . 1 . . . . . 648 K N . 51486 1 81 . 1 . 1 22 22 GLU H H 1 8.421 0.020 . 1 . . . . . 649 E HN . 51486 1 82 . 1 . 1 22 22 GLU C C 13 175.531 0.010 . 1 . . . . . 649 E C . 51486 1 83 . 1 . 1 22 22 GLU CA C 13 56.676 0.000 . 1 . . . . . 649 E CA . 51486 1 84 . 1 . 1 22 22 GLU CB C 13 30.447 0.000 . 1 . . . . . 649 E CB . 51486 1 85 . 1 . 1 22 22 GLU N N 15 122.462 0.048 . 1 . . . . . 649 E N . 51486 1 86 . 1 . 1 23 23 HIS H H 1 8.080 0.017 . 1 . . . . . 650 H HN . 51486 1 87 . 1 . 1 23 23 HIS C C 13 179.011 0.000 . 1 . . . . . 650 H C . 51486 1 88 . 1 . 1 23 23 HIS CA C 13 57.018 0.000 . 1 . . . . . 650 H CA . 51486 1 89 . 1 . 1 23 23 HIS CB C 13 30.537 0.000 . 1 . . . . . 650 H CB . 51486 1 90 . 1 . 1 23 23 HIS N N 15 123.860 0.088 . 1 . . . . . 650 H N . 51486 1 91 . 1 . 1 25 25 PRO C C 13 176.665 0.000 . 1 . . . . . 652 P C . 51486 1 92 . 1 . 1 25 25 PRO CA C 13 63.033 0.000 . 1 . . . . . 652 P CA . 51486 1 93 . 1 . 1 25 25 PRO CB C 13 32.068 0.000 . 1 . . . . . 652 P CB . 51486 1 94 . 1 . 1 26 26 THR H H 1 8.228 0.012 . 1 . . . . . 653 T HN . 51486 1 95 . 1 . 1 26 26 THR C C 13 174.008 0.017 . 1 . . . . . 653 T C . 51486 1 96 . 1 . 1 26 26 THR CA C 13 61.917 0.008 . 1 . . . . . 653 T CA . 51486 1 97 . 1 . 1 26 26 THR CB C 13 69.862 0.008 . 1 . . . . . 653 T CB . 51486 1 98 . 1 . 1 26 26 THR N N 15 114.326 0.126 . 1 . . . . . 653 T N . 51486 1 99 . 1 . 1 29 29 PHE H H 1 8.270 0.010 . 1 . . . . . 656 F HN . 51486 1 100 . 1 . 1 29 29 PHE C C 13 175.489 0.004 . 1 . . . . . 656 F C . 51486 1 101 . 1 . 1 29 29 PHE CA C 13 57.836 0.004 . 1 . . . . . 656 F CA . 51486 1 102 . 1 . 1 29 29 PHE CB C 13 39.403 0.014 . 1 . . . . . 656 F CB . 51486 1 103 . 1 . 1 29 29 PHE N N 15 121.541 0.111 . 1 . . . . . 656 F N . 51486 1 104 . 1 . 1 30 30 ASN H H 1 8.547 0.018 . 1 . . . . . 657 N HN . 51486 1 105 . 1 . 1 30 30 ASN C C 13 175.304 0.001 . 1 . . . . . 657 N C . 51486 1 106 . 1 . 1 30 30 ASN CA C 13 52.983 0.020 . 1 . . . . . 657 N CA . 51486 1 107 . 1 . 1 30 30 ASN CB C 13 38.825 0.019 . 1 . . . . . 657 N CB . 51486 1 108 . 1 . 1 30 30 ASN N N 15 121.408 0.154 . 1 . . . . . 657 N N . 51486 1 109 . 1 . 1 31 31 GLY H H 1 7.763 0.013 . 1 . . . . . 658 G HN . 51486 1 110 . 1 . 1 31 31 GLY C C 13 173.817 0.006 . 1 . . . . . 658 G C . 51486 1 111 . 1 . 1 31 31 GLY CA C 13 45.305 0.038 . 1 . . . . . 658 G CA . 51486 1 112 . 1 . 1 31 31 GLY N N 15 108.524 0.042 . 1 . . . . . 658 G N . 51486 1 113 . 1 . 1 32 32 TYR H H 1 8.042 0.008 . 1 . . . . . 659 Y HN . 51486 1 114 . 1 . 1 32 32 TYR C C 13 175.683 0.002 . 1 . . . . . 659 Y C . 51486 1 115 . 1 . 1 32 32 TYR CA C 13 58.010 0.007 . 1 . . . . . 659 Y CA . 51486 1 116 . 1 . 1 32 32 TYR CB C 13 38.713 0.009 . 1 . . . . . 659 Y CB . 51486 1 117 . 1 . 1 32 32 TYR N N 15 119.696 0.044 . 1 . . . . . 659 Y N . 51486 1 118 . 1 . 1 33 33 GLU H H 1 8.441 0.029 . 1 . . . . . 660 E HN . 51486 1 119 . 1 . 1 33 33 GLU C C 13 176.046 0.010 . 1 . . . . . 660 E C . 51486 1 120 . 1 . 1 33 33 GLU CA C 13 56.601 0.021 . 1 . . . . . 660 E CA . 51486 1 121 . 1 . 1 33 33 GLU CB C 13 30.460 0.002 . 1 . . . . . 660 E CB . 51486 1 122 . 1 . 1 33 33 GLU N N 15 122.292 0.031 . 1 . . . . . 660 E N . 51486 1 123 . 1 . 1 34 34 ASP H H 1 8.519 0.024 . 1 . . . . . 661 D HN . 51486 1 124 . 1 . 1 34 34 ASP C C 13 176.323 0.004 . 1 . . . . . 661 D C . 51486 1 125 . 1 . 1 34 34 ASP CA C 13 54.260 0.031 . 1 . . . . . 661 D CA . 51486 1 126 . 1 . 1 34 34 ASP CB C 13 40.905 0.007 . 1 . . . . . 661 D CB . 51486 1 127 . 1 . 1 34 34 ASP N N 15 122.097 0.071 . 1 . . . . . 661 D N . 51486 1 128 . 1 . 1 35 35 LEU H H 1 8.192 0.022 . 1 . . . . . 662 L HN . 51486 1 129 . 1 . 1 35 35 LEU C C 13 177.617 0.001 . 1 . . . . . 662 L C . 51486 1 130 . 1 . 1 35 35 LEU CA C 13 55.475 0.011 . 1 . . . . . 662 L CA . 51486 1 131 . 1 . 1 35 35 LEU CB C 13 42.212 0.019 . 1 . . . . . 662 L CB . 51486 1 132 . 1 . 1 35 35 LEU N N 15 122.406 0.073 . 1 . . . . . 662 L N . 51486 1 133 . 1 . 1 36 36 ASP H H 1 8.423 0.014 . 1 . . . . . 663 D HN . 51486 1 134 . 1 . 1 36 36 ASP C C 13 176.844 0.010 . 1 . . . . . 663 D C . 51486 1 135 . 1 . 1 36 36 ASP CA C 13 54.657 0.007 . 1 . . . . . 663 D CA . 51486 1 136 . 1 . 1 36 36 ASP CB C 13 40.803 0.011 . 1 . . . . . 663 D CB . 51486 1 137 . 1 . 1 36 36 ASP N N 15 121.046 0.073 . 1 . . . . . 663 D N . 51486 1 138 . 1 . 1 37 37 THR H H 1 7.958 0.010 . 1 . . . . . 664 T HN . 51486 1 139 . 1 . 1 37 37 THR C C 13 174.697 0.006 . 1 . . . . . 664 T C . 51486 1 140 . 1 . 1 37 37 THR CA C 13 62.695 0.001 . 1 . . . . . 664 T CA . 51486 1 141 . 1 . 1 37 37 THR CB C 13 69.316 0.001 . 1 . . . . . 664 T CB . 51486 1 142 . 1 . 1 37 37 THR N N 15 114.233 0.055 . 1 . . . . . 664 T N . 51486 1 143 . 1 . 1 38 38 PHE H H 1 8.173 0.014 . 1 . . . . . 665 F HN . 51486 1 144 . 1 . 1 38 38 PHE C C 13 175.641 0.006 . 1 . . . . . 665 F C . 51486 1 145 . 1 . 1 38 38 PHE CA C 13 58.343 0.027 . 1 . . . . . 665 F CA . 51486 1 146 . 1 . 1 38 38 PHE CB C 13 39.210 0.013 . 1 . . . . . 665 F CB . 51486 1 147 . 1 . 1 38 38 PHE N N 15 122.321 0.095 . 1 . . . . . 665 F N . 51486 1 148 . 1 . 1 39 39 LYS H H 1 7.983 0.008 . 1 . . . . . 666 K HN . 51486 1 149 . 1 . 1 39 39 LYS C C 13 175.953 0.002 . 1 . . . . . 666 K C . 51486 1 150 . 1 . 1 39 39 LYS CA C 13 56.107 0.006 . 1 . . . . . 666 K CA . 51486 1 151 . 1 . 1 39 39 LYS CB C 13 33.273 0.041 . 1 . . . . . 666 K CB . 51486 1 152 . 1 . 1 39 39 LYS N N 15 123.340 0.088 . 1 . . . . . 666 K N . 51486 1 153 . 1 . 1 40 40 LEU H H 1 8.222 0.018 . 1 . . . . . 667 L HN . 51486 1 154 . 1 . 1 40 40 LEU C C 13 176.460 0.000 . 1 . . . . . 667 L C . 51486 1 155 . 1 . 1 40 40 LEU CA C 13 55.236 0.000 . 1 . . . . . 667 L CA . 51486 1 156 . 1 . 1 40 40 LEU CB C 13 42.201 0.000 . 1 . . . . . 667 L CB . 51486 1 157 . 1 . 1 40 40 LEU N N 15 123.599 0.092 . 1 . . . . . 667 L N . 51486 1 158 . 1 . 1 44 44 GLU H H 1 8.483 0.000 . 1 . . . . . 671 E HN . 51486 1 159 . 1 . 1 44 44 GLU C C 13 176.074 0.000 . 1 . . . . . 671 E C . 51486 1 160 . 1 . 1 44 44 GLU CA C 13 55.869 0.000 . 1 . . . . . 671 E CA . 51486 1 161 . 1 . 1 44 44 GLU CB C 13 28.985 0.000 . 1 . . . . . 671 E CB . 51486 1 162 . 1 . 1 45 45 ASP H H 1 8.247 0.016 . 1 . . . . . 672 D HN . 51486 1 163 . 1 . 1 45 45 ASP C C 13 175.080 0.001 . 1 . . . . . 672 D C . 51486 1 164 . 1 . 1 45 45 ASP CA C 13 53.229 0.021 . 1 . . . . . 672 D CA . 51486 1 165 . 1 . 1 45 45 ASP CB C 13 38.656 0.054 . 1 . . . . . 672 D CB . 51486 1 166 . 1 . 1 45 45 ASP N N 15 118.523 0.105 . 1 . . . . . 672 D N . 51486 1 167 . 1 . 1 46 46 LEU H H 1 8.241 0.017 . 1 . . . . . 673 L HN . 51486 1 168 . 1 . 1 46 46 LEU C C 13 177.603 0.016 . 1 . . . . . 673 L C . 51486 1 169 . 1 . 1 46 46 LEU CA C 13 55.479 0.004 . 1 . . . . . 673 L CA . 51486 1 170 . 1 . 1 46 46 LEU CB C 13 42.217 0.004 . 1 . . . . . 673 L CB . 51486 1 171 . 1 . 1 46 46 LEU N N 15 122.948 0.091 . 1 . . . . . 673 L N . 51486 1 172 . 1 . 1 47 47 ASP H H 1 8.443 0.008 . 1 . . . . . 674 D HN . 51486 1 173 . 1 . 1 47 47 ASP C C 13 176.795 0.000 . 1 . . . . . 674 D C . 51486 1 174 . 1 . 1 47 47 ASP CA C 13 54.758 0.000 . 1 . . . . . 674 D CA . 51486 1 175 . 1 . 1 47 47 ASP CB C 13 40.846 0.000 . 1 . . . . . 674 D CB . 51486 1 176 . 1 . 1 47 47 ASP N N 15 120.734 0.047 . 1 . . . . . 674 D N . 51486 1 177 . 1 . 1 48 48 GLU C C 13 177.060 0.000 . 1 . . . . . 675 E C . 51486 1 178 . 1 . 1 48 48 GLU CA C 13 57.087 0.000 . 1 . . . . . 675 E CA . 51486 1 179 . 1 . 1 48 48 GLU CB C 13 30.240 0.000 . 1 . . . . . 675 E CB . 51486 1 180 . 1 . 1 49 49 LEU H H 1 8.329 0.018 . 1 . . . . . 676 L HN . 51486 1 181 . 1 . 1 49 49 LEU C C 13 177.554 0.036 . 1 . . . . . 676 L C . 51486 1 182 . 1 . 1 49 49 LEU CA C 13 55.904 0.001 . 1 . . . . . 676 L CA . 51486 1 183 . 1 . 1 49 49 LEU CB C 13 41.971 0.001 . 1 . . . . . 676 L CB . 51486 1 184 . 1 . 1 49 49 LEU N N 15 123.108 0.061 . 1 . . . . . 676 L N . 51486 1 185 . 1 . 1 50 50 ASN H H 1 8.255 0.017 . 1 . . . . . 677 N HN . 51486 1 186 . 1 . 1 50 50 ASN C C 13 175.205 0.009 . 1 . . . . . 677 N C . 51486 1 187 . 1 . 1 50 50 ASN CA C 13 53.446 0.007 . 1 . . . . . 677 N CA . 51486 1 188 . 1 . 1 50 50 ASN CB C 13 38.628 0.000 . 1 . . . . . 677 N CB . 51486 1 189 . 1 . 1 50 50 ASN N N 15 118.804 0.274 . 1 . . . . . 677 N N . 51486 1 190 . 1 . 1 51 51 ILE H H 1 7.995 0.035 . 1 . . . . . 678 I HN . 51486 1 191 . 1 . 1 51 51 ILE C C 13 176.500 0.007 . 1 . . . . . 678 I C . 51486 1 192 . 1 . 1 51 51 ILE CA C 13 61.426 0.011 . 1 . . . . . 678 I CA . 51486 1 193 . 1 . 1 51 51 ILE CB C 13 38.414 0.018 . 1 . . . . . 678 I CB . 51486 1 194 . 1 . 1 51 51 ILE N N 15 120.387 0.068 . 1 . . . . . 678 I N . 51486 1 195 . 1 . 1 52 52 ARG H H 1 8.372 0.028 . 1 . . . . . 679 R HN . 51486 1 196 . 1 . 1 52 52 ARG C C 13 175.812 0.000 . 1 . . . . . 679 R C . 51486 1 197 . 1 . 1 52 52 ARG CA C 13 55.927 0.000 . 1 . . . . . 679 R CA . 51486 1 198 . 1 . 1 52 52 ARG CB C 13 30.754 0.000 . 1 . . . . . 679 R CB . 51486 1 199 . 1 . 1 52 52 ARG N N 15 124.469 0.117 . 1 . . . . . 679 R N . 51486 1 200 . 1 . 1 53 53 ASP H H 1 9.389 0.000 . 1 . . . . . 680 D HN . 51486 1 201 . 1 . 1 53 53 ASP N N 15 120.366 0.000 . 1 . . . . . 680 D N . 51486 1 202 . 1 . 1 54 54 PRO C C 13 177.385 0.000 . 1 . . . . . 681 P C . 51486 1 203 . 1 . 1 54 54 PRO CA C 13 63.837 0.000 . 1 . . . . . 681 P CA . 51486 1 204 . 1 . 1 54 54 PRO CB C 13 32.119 0.000 . 1 . . . . . 681 P CB . 51486 1 205 . 1 . 1 55 55 GLU H H 1 8.487 0.006 . 1 . . . . . 682 E HN . 51486 1 206 . 1 . 1 55 55 GLU C C 13 176.442 0.009 . 1 . . . . . 682 E C . 51486 1 207 . 1 . 1 55 55 GLU CA C 13 56.704 0.019 . 1 . . . . . 682 E CA . 51486 1 208 . 1 . 1 55 55 GLU CB C 13 29.742 0.033 . 1 . . . . . 682 E CB . 51486 1 209 . 1 . 1 55 55 GLU N N 15 118.585 0.049 . 1 . . . . . 682 E N . 51486 1 210 . 1 . 1 56 56 HIS H H 1 8.150 0.039 . 1 . . . . . 683 H HN . 51486 1 211 . 1 . 1 56 56 HIS C C 13 174.693 0.008 . 1 . . . . . 683 H C . 51486 1 212 . 1 . 1 56 56 HIS CA C 13 55.742 0.011 . 1 . . . . . 683 H CA . 51486 1 213 . 1 . 1 56 56 HIS CB C 13 29.460 0.001 . 1 . . . . . 683 H CB . 51486 1 214 . 1 . 1 56 56 HIS N N 15 119.423 0.028 . 1 . . . . . 683 H N . 51486 1 215 . 1 . 1 57 57 ARG H H 1 8.279 0.010 . 1 . . . . . 684 R HN . 51486 1 216 . 1 . 1 57 57 ARG C C 13 175.865 0.002 . 1 . . . . . 684 R C . 51486 1 217 . 1 . 1 57 57 ARG CA C 13 55.927 0.033 . 1 . . . . . 684 R CA . 51486 1 218 . 1 . 1 57 57 ARG CB C 13 31.028 0.059 . 1 . . . . . 684 R CB . 51486 1 219 . 1 . 1 57 57 ARG N N 15 122.516 0.142 . 1 . . . . . 684 R N . 51486 1 220 . 1 . 1 58 58 ALA H H 1 8.462 0.022 . 1 . . . . . 685 A HN . 51486 1 221 . 1 . 1 58 58 ALA C C 13 178.478 0.004 . 1 . . . . . 685 A C . 51486 1 222 . 1 . 1 58 58 ALA CA C 13 53.192 0.029 . 1 . . . . . 685 A CA . 51486 1 223 . 1 . 1 58 58 ALA CB C 13 19.092 0.087 . 1 . . . . . 685 A CB . 51486 1 224 . 1 . 1 58 58 ALA N N 15 125.504 0.233 . 1 . . . . . 685 A N . 51486 1 225 . 1 . 1 59 59 VAL H H 1 8.113 0.011 . 1 . . . . . 686 V HN . 51486 1 226 . 1 . 1 59 59 VAL C C 13 176.887 0.004 . 1 . . . . . 686 V C . 51486 1 227 . 1 . 1 59 59 VAL CA C 13 63.296 0.012 . 1 . . . . . 686 V CA . 51486 1 228 . 1 . 1 59 59 VAL CB C 13 32.510 0.079 . 1 . . . . . 686 V CB . 51486 1 229 . 1 . 1 59 59 VAL N N 15 119.133 0.023 . 1 . . . . . 686 V N . 51486 1 230 . 1 . 1 60 60 LEU H H 1 8.342 0.010 . 1 . . . . . 687 L HN . 51486 1 231 . 1 . 1 60 60 LEU C C 13 177.612 0.001 . 1 . . . . . 687 L C . 51486 1 232 . 1 . 1 60 60 LEU CA C 13 55.376 0.005 . 1 . . . . . 687 L CA . 51486 1 233 . 1 . 1 60 60 LEU CB C 13 42.235 0.009 . 1 . . . . . 687 L CB . 51486 1 234 . 1 . 1 60 60 LEU N N 15 123.924 0.130 . 1 . . . . . 687 L N . 51486 1 235 . 1 . 1 61 61 LEU H H 1 8.104 0.009 . 1 . . . . . 688 L HN . 51486 1 236 . 1 . 1 61 61 LEU C C 13 177.382 0.003 . 1 . . . . . 688 L C . 51486 1 237 . 1 . 1 61 61 LEU CA C 13 55.093 0.001 . 1 . . . . . 688 L CA . 51486 1 238 . 1 . 1 61 61 LEU CB C 13 42.515 0.001 . 1 . . . . . 688 L CB . 51486 1 239 . 1 . 1 61 61 LEU N N 15 122.583 0.052 . 1 . . . . . 688 L N . 51486 1 240 . 1 . 1 62 62 THR H H 1 8.295 0.041 . 1 . . . . . 689 T HN . 51486 1 241 . 1 . 1 62 62 THR C C 13 174.155 0.000 . 1 . . . . . 689 T C . 51486 1 242 . 1 . 1 62 62 THR CA C 13 61.390 0.001 . 1 . . . . . 689 T CA . 51486 1 243 . 1 . 1 62 62 THR CB C 13 70.031 0.006 . 1 . . . . . 689 T CB . 51486 1 244 . 1 . 1 62 62 THR N N 15 114.985 0.126 . 1 . . . . . 689 T N . 51486 1 245 . 1 . 1 63 63 ALA H H 1 8.450 0.041 . 1 . . . . . 690 A HN . 51486 1 246 . 1 . 1 63 63 ALA C C 13 178.480 0.000 . 1 . . . . . 690 A C . 51486 1 247 . 1 . 1 63 63 ALA CA C 13 53.166 0.000 . 1 . . . . . 690 A CA . 51486 1 248 . 1 . 1 63 63 ALA CB C 13 19.007 0.000 . 1 . . . . . 690 A CB . 51486 1 249 . 1 . 1 63 63 ALA N N 15 125.887 0.021 . 1 . . . . . 690 A N . 51486 1 250 . 1 . 1 64 64 VAL CA C 13 63.028 0.000 . 1 . . . . . 691 V CA . 51486 1 251 . 1 . 1 64 64 VAL CB C 13 32.395 0.000 . 1 . . . . . 691 V CB . 51486 1 252 . 1 . 1 65 65 GLU H H 1 8.484 0.016 . 1 . . . . . 692 E HN . 51486 1 253 . 1 . 1 65 65 GLU C C 13 176.995 0.002 . 1 . . . . . 692 E C . 51486 1 254 . 1 . 1 65 65 GLU CA C 13 56.956 0.249 . 1 . . . . . 692 E CA . 51486 1 255 . 1 . 1 65 65 GLU CB C 13 30.083 0.139 . 1 . . . . . 692 E CB . 51486 1 256 . 1 . 1 65 65 GLU N N 15 123.079 0.115 . 1 . . . . . 692 E N . 51486 1 257 . 1 . 1 66 66 LEU H H 1 8.268 0.016 . 1 . . . . . 693 L HN . 51486 1 258 . 1 . 1 66 66 LEU C C 13 176.777 0.006 . 1 . . . . . 693 L C . 51486 1 259 . 1 . 1 66 66 LEU CA C 13 54.975 0.680 . 1 . . . . . 693 L CA . 51486 1 260 . 1 . 1 66 66 LEU CB C 13 41.411 0.553 . 1 . . . . . 693 L CB . 51486 1 261 . 1 . 1 66 66 LEU N N 15 121.066 0.055 . 1 . . . . . 693 L N . 51486 1 262 . 1 . 1 68 68 GLN H H 1 8.265 0.013 . 1 . . . . . 695 Q HN . 51486 1 263 . 1 . 1 68 68 GLN C C 13 175.990 0.007 . 1 . . . . . 695 Q C . 51486 1 264 . 1 . 1 68 68 GLN CA C 13 55.944 0.001 . 1 . . . . . 695 Q CA . 51486 1 265 . 1 . 1 68 68 GLN CB C 13 29.357 0.001 . 1 . . . . . 695 Q CB . 51486 1 266 . 1 . 1 68 68 GLN N N 15 120.796 0.040 . 1 . . . . . 695 Q N . 51486 1 267 . 1 . 1 69 69 GLU H H 1 8.369 0.017 . 1 . . . . . 696 E HN . 51486 1 268 . 1 . 1 69 69 GLU C C 13 176.256 0.001 . 1 . . . . . 696 E C . 51486 1 269 . 1 . 1 69 69 GLU CA C 13 56.644 0.020 . 1 . . . . . 696 E CA . 51486 1 270 . 1 . 1 69 69 GLU CB C 13 30.212 0.001 . 1 . . . . . 696 E CB . 51486 1 271 . 1 . 1 69 69 GLU N N 15 121.901 0.080 . 1 . . . . . 696 E N . 51486 1 272 . 1 . 1 70 70 TYR H H 1 8.269 0.019 . 1 . . . . . 697 Y HN . 51486 1 273 . 1 . 1 70 70 TYR C C 13 175.472 0.004 . 1 . . . . . 697 Y C . 51486 1 274 . 1 . 1 70 70 TYR CA C 13 58.113 0.003 . 1 . . . . . 697 Y CA . 51486 1 275 . 1 . 1 70 70 TYR CB C 13 38.964 0.005 . 1 . . . . . 697 Y CB . 51486 1 276 . 1 . 1 70 70 TYR N N 15 121.284 0.074 . 1 . . . . . 697 Y N . 51486 1 277 . 1 . 1 71 71 ASP H H 1 8.362 0.012 . 1 . . . . . 698 D HN . 51486 1 278 . 1 . 1 71 71 ASP C C 13 176.580 0.005 . 1 . . . . . 698 D C . 51486 1 279 . 1 . 1 71 71 ASP CA C 13 53.728 0.001 . 1 . . . . . 698 D CA . 51486 1 280 . 1 . 1 71 71 ASP CB C 13 41.414 0.000 . 1 . . . . . 698 D CB . 51486 1 281 . 1 . 1 71 71 ASP N N 15 123.211 0.051 . 1 . . . . . 698 D N . 51486 1 282 . 1 . 1 72 72 SER H H 1 8.462 0.020 . 1 . . . . . 699 S HN . 51486 1 283 . 1 . 1 72 72 SER C C 13 174.854 0.026 . 1 . . . . . 699 S C . 51486 1 284 . 1 . 1 72 72 SER CA C 13 59.334 0.005 . 1 . . . . . 699 S CA . 51486 1 285 . 1 . 1 72 72 SER CB C 13 63.312 0.001 . 1 . . . . . 699 S CB . 51486 1 286 . 1 . 1 72 72 SER N N 15 118.278 0.147 . 1 . . . . . 699 S N . 51486 1 287 . 1 . 1 73 73 ASN H H 1 8.496 0.032 . 1 . . . . . 700 N HN . 51486 1 288 . 1 . 1 73 73 ASN C C 13 175.651 0.003 . 1 . . . . . 700 N C . 51486 1 289 . 1 . 1 73 73 ASN CA C 13 53.663 0.020 . 1 . . . . . 700 N CA . 51486 1 290 . 1 . 1 73 73 ASN CB C 13 38.957 0.008 . 1 . . . . . 700 N CB . 51486 1 291 . 1 . 1 73 73 ASN N N 15 120.149 0.054 . 1 . . . . . 700 N N . 51486 1 292 . 1 . 1 74 74 SER H H 1 8.056 0.056 . 1 . . . . . 701 S HN . 51486 1 293 . 1 . 1 74 74 SER C C 13 174.627 0.011 . 1 . . . . . 701 S C . 51486 1 294 . 1 . 1 74 74 SER CA C 13 58.914 0.005 . 1 . . . . . 701 S CA . 51486 1 295 . 1 . 1 74 74 SER CB C 13 63.723 0.041 . 1 . . . . . 701 S CB . 51486 1 296 . 1 . 1 74 74 SER N N 15 115.814 0.088 . 1 . . . . . 701 S N . 51486 1 297 . 1 . 1 75 75 ASP H H 1 8.382 0.030 . 1 . . . . . 702 D HN . 51486 1 298 . 1 . 1 75 75 ASP C C 13 176.616 0.002 . 1 . . . . . 702 D C . 51486 1 299 . 1 . 1 75 75 ASP CA C 13 54.546 0.002 . 1 . . . . . 702 D CA . 51486 1 300 . 1 . 1 75 75 ASP CB C 13 40.873 0.001 . 1 . . . . . 702 D CB . 51486 1 301 . 1 . 1 75 75 ASP N N 15 122.340 0.095 . 1 . . . . . 702 D N . 51486 1 302 . 1 . 1 76 76 GLN H H 1 8.270 0.014 . 1 . . . . . 703 Q HN . 51486 1 303 . 1 . 1 76 76 GLN C C 13 176.086 0.000 . 1 . . . . . 703 Q C . 51486 1 304 . 1 . 1 76 76 GLN CA C 13 56.131 0.000 . 1 . . . . . 703 Q CA . 51486 1 305 . 1 . 1 76 76 GLN CB C 13 28.829 0.000 . 1 . . . . . 703 Q CB . 51486 1 306 . 1 . 1 76 76 GLN N N 15 119.657 0.038 . 1 . . . . . 703 Q N . 51486 1 stop_ save_