data_19875 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19875 _Entry.Title ; Backbone resonance assignments of the pyrin domain of human Pyrin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-26 _Entry.Accession_date 2014-03-26 _Entry.Last_release_date 2014-03-26 _Entry.Original_release_date 2014-03-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Stephanie Soh . L. . . 19875 2 Sarah Smith . J. . . 19875 3 Justine Hill . M. . . 19875 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19875 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 297 19875 '15N chemical shifts' 93 19875 '1H chemical shifts' 194 19875 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 . . 2019-07-12 2014-03-26 update BMRB 'update entry citation' 19875 1 . . 2014-07-14 2014-03-26 original author 'original release' 19875 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19875 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25006247 _Citation.Full_citation . _Citation.Title ; Identification of multifaceted binding modes for pyrin and ASC pyrin domains gives insights into pyrin inflammasome assembly ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 23504 _Citation.Page_last 23519 _Citation.Year 2014 _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 Parimala Vajjhala . R. . . 19875 1 2 Sebastian Kaiser . . . . 19875 1 3 Sarah Smith . J. . . 19875 1 4 Qi-Rui Ong . . . . 19875 1 5 Stephanie Soh . L. . . 19875 1 6 Katryn Stacey . J. . . 19875 1 7 Justine Hill . M. . . 19875 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'death domain' 19875 1 'familial Mediterranean fever' 19875 1 inflammation 19875 1 'innate immunity' 19875 1 'protein-protein interactions' 19875 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19875 _Assembly.ID 1 _Assembly.Name Pyrin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Pyrin 1 $Pyrin A . yes native no no . . . 19875 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pyrin _Entity.Sf_category entity _Entity.Sf_framecode Pyrin _Entity.Entry_ID 19875 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pyrin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAKTPSDHLLSTLEELVPYD FEKFKFKLQNTSVQKEHSRI PRSQIQRARPVKMATLLVTY YGEEYAVQLTLQVLRAINQR LLAEELHRAAIQLEHHHHHH ; _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 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Pyrin domain (PYD)' _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 NCBI AF018080 . Pyrin . . . . . . . . . . . . . . 19875 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 1 MET . 19875 1 2 2 ALA . 19875 1 3 3 LYS . 19875 1 4 4 THR . 19875 1 5 5 PRO . 19875 1 6 6 SER . 19875 1 7 7 ASP . 19875 1 8 8 HIS . 19875 1 9 9 LEU . 19875 1 10 10 LEU . 19875 1 11 11 SER . 19875 1 12 12 THR . 19875 1 13 13 LEU . 19875 1 14 14 GLU . 19875 1 15 15 GLU . 19875 1 16 16 LEU . 19875 1 17 17 VAL . 19875 1 18 18 PRO . 19875 1 19 19 TYR . 19875 1 20 20 ASP . 19875 1 21 21 PHE . 19875 1 22 22 GLU . 19875 1 23 23 LYS . 19875 1 24 24 PHE . 19875 1 25 25 LYS . 19875 1 26 26 PHE . 19875 1 27 27 LYS . 19875 1 28 28 LEU . 19875 1 29 29 GLN . 19875 1 30 30 ASN . 19875 1 31 31 THR . 19875 1 32 32 SER . 19875 1 33 33 VAL . 19875 1 34 34 GLN . 19875 1 35 35 LYS . 19875 1 36 36 GLU . 19875 1 37 37 HIS . 19875 1 38 38 SER . 19875 1 39 39 ARG . 19875 1 40 40 ILE . 19875 1 41 41 PRO . 19875 1 42 42 ARG . 19875 1 43 43 SER . 19875 1 44 44 GLN . 19875 1 45 45 ILE . 19875 1 46 46 GLN . 19875 1 47 47 ARG . 19875 1 48 48 ALA . 19875 1 49 49 ARG . 19875 1 50 50 PRO . 19875 1 51 51 VAL . 19875 1 52 52 LYS . 19875 1 53 53 MET . 19875 1 54 54 ALA . 19875 1 55 55 THR . 19875 1 56 56 LEU . 19875 1 57 57 LEU . 19875 1 58 58 VAL . 19875 1 59 59 THR . 19875 1 60 60 TYR . 19875 1 61 61 TYR . 19875 1 62 62 GLY . 19875 1 63 63 GLU . 19875 1 64 64 GLU . 19875 1 65 65 TYR . 19875 1 66 66 ALA . 19875 1 67 67 VAL . 19875 1 68 68 GLN . 19875 1 69 69 LEU . 19875 1 70 70 THR . 19875 1 71 71 LEU . 19875 1 72 72 GLN . 19875 1 73 73 VAL . 19875 1 74 74 LEU . 19875 1 75 75 ARG . 19875 1 76 76 ALA . 19875 1 77 77 ILE . 19875 1 78 78 ASN . 19875 1 79 79 GLN . 19875 1 80 80 ARG . 19875 1 81 81 LEU . 19875 1 82 82 LEU . 19875 1 83 83 ALA . 19875 1 84 84 GLU . 19875 1 85 85 GLU . 19875 1 86 86 LEU . 19875 1 87 87 HIS . 19875 1 88 88 ARG . 19875 1 89 89 ALA . 19875 1 90 90 ALA . 19875 1 91 91 ILE . 19875 1 92 92 GLN . 19875 1 93 93 LEU . 19875 1 94 94 GLU . 19875 1 95 95 HIS . 19875 1 96 96 HIS . 19875 1 97 97 HIS . 19875 1 98 98 HIS . 19875 1 99 99 HIS . 19875 1 100 100 HIS . 19875 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 . MET 1 1 19875 1 . ALA 2 2 19875 1 . LYS 3 3 19875 1 . THR 4 4 19875 1 . PRO 5 5 19875 1 . SER 6 6 19875 1 . ASP 7 7 19875 1 . HIS 8 8 19875 1 . LEU 9 9 19875 1 . LEU 10 10 19875 1 . SER 11 11 19875 1 . THR 12 12 19875 1 . LEU 13 13 19875 1 . GLU 14 14 19875 1 . GLU 15 15 19875 1 . LEU 16 16 19875 1 . VAL 17 17 19875 1 . PRO 18 18 19875 1 . TYR 19 19 19875 1 . ASP 20 20 19875 1 . PHE 21 21 19875 1 . GLU 22 22 19875 1 . LYS 23 23 19875 1 . PHE 24 24 19875 1 . LYS 25 25 19875 1 . PHE 26 26 19875 1 . LYS 27 27 19875 1 . LEU 28 28 19875 1 . GLN 29 29 19875 1 . ASN 30 30 19875 1 . THR 31 31 19875 1 . SER 32 32 19875 1 . VAL 33 33 19875 1 . GLN 34 34 19875 1 . LYS 35 35 19875 1 . GLU 36 36 19875 1 . HIS 37 37 19875 1 . SER 38 38 19875 1 . ARG 39 39 19875 1 . ILE 40 40 19875 1 . PRO 41 41 19875 1 . ARG 42 42 19875 1 . SER 43 43 19875 1 . GLN 44 44 19875 1 . ILE 45 45 19875 1 . GLN 46 46 19875 1 . ARG 47 47 19875 1 . ALA 48 48 19875 1 . ARG 49 49 19875 1 . PRO 50 50 19875 1 . VAL 51 51 19875 1 . LYS 52 52 19875 1 . MET 53 53 19875 1 . ALA 54 54 19875 1 . THR 55 55 19875 1 . LEU 56 56 19875 1 . LEU 57 57 19875 1 . VAL 58 58 19875 1 . THR 59 59 19875 1 . TYR 60 60 19875 1 . TYR 61 61 19875 1 . GLY 62 62 19875 1 . GLU 63 63 19875 1 . GLU 64 64 19875 1 . TYR 65 65 19875 1 . ALA 66 66 19875 1 . VAL 67 67 19875 1 . GLN 68 68 19875 1 . LEU 69 69 19875 1 . THR 70 70 19875 1 . LEU 71 71 19875 1 . GLN 72 72 19875 1 . VAL 73 73 19875 1 . LEU 74 74 19875 1 . ARG 75 75 19875 1 . ALA 76 76 19875 1 . ILE 77 77 19875 1 . ASN 78 78 19875 1 . GLN 79 79 19875 1 . ARG 80 80 19875 1 . LEU 81 81 19875 1 . LEU 82 82 19875 1 . ALA 83 83 19875 1 . GLU 84 84 19875 1 . GLU 85 85 19875 1 . LEU 86 86 19875 1 . HIS 87 87 19875 1 . ARG 88 88 19875 1 . ALA 89 89 19875 1 . ALA 90 90 19875 1 . ILE 91 91 19875 1 . GLN 92 92 19875 1 . LEU 93 93 19875 1 . GLU 94 94 19875 1 . HIS 95 95 19875 1 . HIS 96 96 19875 1 . HIS 97 97 19875 1 . HIS 98 98 19875 1 . HIS 99 99 19875 1 . HIS 100 100 19875 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19875 _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 $Pyrin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 19875 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19875 _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 $Pyrin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET-28b . . . 19875 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19875 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Pyrin '[U-100% 13C; U-100% 15N]' . . 1 $Pyrin . . 0.8 . . mM . . . . 19875 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19875 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19875 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 19875 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 19875 1 pH 4.0 . pH 19875 1 pressure 1 . atm 19875 1 temperature 298 . K 19875 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19875 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19875 1 CCPN . . 19875 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19875 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19875 1 'data analysis' 19875 1 processing 19875 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19875 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19875 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19875 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 750 . . . 19875 1 2 spectrometer_2 Bruker Avance . 900 'Equipped with cryoprobe' . . 19875 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19875 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19875 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19875 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19875 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19875 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19875 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19875 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19875 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19875 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 na indirect 0.25144954 . . . . . 19875 1 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . 19875 1 N 15 water protons . . . . ppm 4.773 na indirect 0.10132900 . . . . . 19875 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19875 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19875 1 2 '3D HNCO' . . . 19875 1 3 '3D HN(CA)CO' . . . 19875 1 4 '3D CBCA(CO)NH' . . . 19875 1 5 '3D HNCACB' . . . 19875 1 6 '3D C(CO)NH' . . . 19875 1 7 '3D HBHA(CO)NH' . . . 19875 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 175.653 . . . . . . . . 1 M C . 19875 1 2 . 1 1 1 1 MET CA C 13 54.513 . . . . . . . . 1 M CA . 19875 1 3 . 1 1 1 1 MET CB C 13 33.382 . . . . . . . . 1 M CB . 19875 1 4 . 1 1 1 1 MET N N 15 128.590 . . . . . . . . 1 M N . 19875 1 5 . 1 1 2 2 ALA H H 1 8.418 . . . . . . . . 2 A HN . 19875 1 6 . 1 1 2 2 ALA HA H 1 4.110 . . . . . . . . 2 A HA . 19875 1 7 . 1 1 2 2 ALA C C 13 177.445 . . . . . . . . 2 A C . 19875 1 8 . 1 1 2 2 ALA CA C 13 52.866 . . . . . . . . 2 A CA . 19875 1 9 . 1 1 2 2 ALA CB C 13 19.074 . . . . . . . . 2 A CB . 19875 1 10 . 1 1 3 3 LYS H H 1 8.408 . . . . . . . . 3 K HN . 19875 1 11 . 1 1 3 3 LYS HA H 1 4.560 . . . . . . . . 3 K HA . 19875 1 12 . 1 1 3 3 LYS C C 13 176.614 . . . . . . . . 3 K C . 19875 1 13 . 1 1 3 3 LYS CA C 13 56.238 . . . . . . . . 3 K CA . 19875 1 14 . 1 1 3 3 LYS CB C 13 33.960 . . . . . . . . 3 K CB . 19875 1 15 . 1 1 3 3 LYS N N 15 120.839 . . . . . . . . 3 K N . 19875 1 16 . 1 1 4 4 THR H H 1 8.572 . . . . . . . . 4 T HN . 19875 1 17 . 1 1 4 4 THR HA H 1 4.635 . . . . . . . . 4 T HA . 19875 1 18 . 1 1 4 4 THR CA C 13 59.773 . . . . . . . . 4 T CA . 19875 1 19 . 1 1 4 4 THR CB C 13 69.868 . . . . . . . . 4 T CB . 19875 1 20 . 1 1 4 4 THR N N 15 114.798 . . . . . . . . 4 T N . 19875 1 21 . 1 1 5 5 PRO HA H 1 4.223 . . . . . . . . 5 P HA . 19875 1 22 . 1 1 5 5 PRO C C 13 177.665 . . . . . . . . 5 P C . 19875 1 23 . 1 1 5 5 PRO CA C 13 65.699 . . . . . . . . 5 P CA . 19875 1 24 . 1 1 5 5 PRO CB C 13 32.094 . . . . . . . . 5 P CB . 19875 1 25 . 1 1 6 6 SER H H 1 8.254 . . . . . . . . 6 S HN . 19875 1 26 . 1 1 6 6 SER HA H 1 4.087 . . . . . . . . 6 S HA . 19875 1 27 . 1 1 6 6 SER C C 13 177.665 . . . . . . . . 6 S C . 19875 1 28 . 1 1 6 6 SER CA C 13 61.777 . . . . . . . . 6 S CA . 19875 1 29 . 1 1 6 6 SER CB C 13 63.510 . . . . . . . . 6 S CB . 19875 1 30 . 1 1 6 6 SER N N 15 113.468 . . . . . . . . 6 S N . 19875 1 31 . 1 1 7 7 ASP H H 1 7.946 . . . . . . . . 7 D HN . 19875 1 32 . 1 1 7 7 ASP HA H 1 4.388 . . . . . . . . 7 D HA . 19875 1 33 . 1 1 7 7 ASP C C 13 177.930 . . . . . . . . 7 D C . 19875 1 34 . 1 1 7 7 ASP CA C 13 57.006 . . . . . . . . 7 D CA . 19875 1 35 . 1 1 7 7 ASP CB C 13 40.852 . . . . . . . . 7 D CB . 19875 1 36 . 1 1 7 7 ASP N N 15 122.793 . . . . . . . . 7 D N . 19875 1 37 . 1 1 8 8 HIS HA H 1 4.448 . . . . . . . . 8 H HA . 19875 1 38 . 1 1 8 8 HIS C C 13 176.857 . . . . . . . . 8 H C . 19875 1 39 . 1 1 8 8 HIS CA C 13 58.263 . . . . . . . . 8 H CA . 19875 1 40 . 1 1 8 8 HIS CB C 13 28.207 . . . . . . . . 8 H CB . 19875 1 41 . 1 1 9 9 LEU H H 1 8.555 . . . . . . . . 9 L HN . 19875 1 42 . 1 1 9 9 LEU HA H 1 3.939 . . . . . . . . 9 L HA . 19875 1 43 . 1 1 9 9 LEU C C 13 177.432 . . . . . . . . 9 L C . 19875 1 44 . 1 1 9 9 LEU CA C 13 59.360 . . . . . . . . 9 L CA . 19875 1 45 . 1 1 9 9 LEU CB C 13 42.214 . . . . . . . . 9 L CB . 19875 1 46 . 1 1 9 9 LEU N N 15 124.539 . . . . . . . . 9 L N . 19875 1 47 . 1 1 10 10 LEU H H 1 7.937 . . . . . . . . 10 L HN . 19875 1 48 . 1 1 10 10 LEU HA H 1 3.806 . . . . . . . . 10 L HA . 19875 1 49 . 1 1 10 10 LEU C C 13 177.937 . . . . . . . . 10 L C . 19875 1 50 . 1 1 10 10 LEU CA C 13 58.784 . . . . . . . . 10 L CA . 19875 1 51 . 1 1 10 10 LEU CB C 13 40.830 . . . . . . . . 10 L CB . 19875 1 52 . 1 1 10 10 LEU N N 15 119.062 . . . . . . . . 10 L N . 19875 1 53 . 1 1 11 11 SER H H 1 8.099 . . . . . . . . 11 S HN . 19875 1 54 . 1 1 11 11 SER HA H 1 4.011 . . . . . . . . 11 S HA . 19875 1 55 . 1 1 11 11 SER C C 13 176.773 . . . . . . . . 11 S C . 19875 1 56 . 1 1 11 11 SER CA C 13 58.162 . . . . . . . . 11 S CA . 19875 1 57 . 1 1 11 11 SER CB C 13 62.391 . . . . . . . . 11 S CB . 19875 1 58 . 1 1 11 11 SER N N 15 112.735 . . . . . . . . 11 S N . 19875 1 59 . 1 1 12 12 THR H H 1 7.830 . . . . . . . . 12 T HN . 19875 1 60 . 1 1 12 12 THR HA H 1 3.930 . . . . . . . . 12 T HA . 19875 1 61 . 1 1 12 12 THR C C 13 175.759 . . . . . . . . 12 T C . 19875 1 62 . 1 1 12 12 THR CA C 13 67.604 . . . . . . . . 12 T CA . 19875 1 63 . 1 1 12 12 THR CB C 13 68.824 . . . . . . . . 12 T CB . 19875 1 64 . 1 1 12 12 THR N N 15 117.680 . . . . . . . . 12 T N . 19875 1 65 . 1 1 13 13 LEU H H 1 7.792 . . . . . . . . 13 L HN . 19875 1 66 . 1 1 13 13 LEU HA H 1 3.717 . . . . . . . . 13 L HA . 19875 1 67 . 1 1 13 13 LEU C C 13 179.653 . . . . . . . . 13 L C . 19875 1 68 . 1 1 13 13 LEU CA C 13 57.733 . . . . . . . . 13 L CA . 19875 1 69 . 1 1 13 13 LEU CB C 13 41.394 . . . . . . . . 13 L CB . 19875 1 70 . 1 1 13 13 LEU N N 15 117.973 . . . . . . . . 13 L N . 19875 1 71 . 1 1 14 14 GLU H H 1 8.078 . . . . . . . . 14 E HN . 19875 1 72 . 1 1 14 14 GLU HA H 1 3.869 . . . . . . . . 14 E HA . 19875 1 73 . 1 1 14 14 GLU C C 13 176.484 . . . . . . . . 14 E C . 19875 1 74 . 1 1 14 14 GLU CA C 13 58.261 . . . . . . . . 14 E CA . 19875 1 75 . 1 1 14 14 GLU CB C 13 28.782 . . . . . . . . 14 E CB . 19875 1 76 . 1 1 14 14 GLU N N 15 115.191 . . . . . . . . 14 E N . 19875 1 77 . 1 1 15 15 GLU H H 1 7.489 . . . . . . . . 15 E HN . 19875 1 78 . 1 1 15 15 GLU HA H 1 4.107 . . . . . . . . 15 E HA . 19875 1 79 . 1 1 15 15 GLU C C 13 177.192 . . . . . . . . 15 E C . 19875 1 80 . 1 1 15 15 GLU CA C 13 57.176 . . . . . . . . 15 E CA . 19875 1 81 . 1 1 15 15 GLU CB C 13 29.479 . . . . . . . . 15 E CB . 19875 1 82 . 1 1 15 15 GLU N N 15 117.686 . . . . . . . . 15 E N . 19875 1 83 . 1 1 16 16 LEU H H 1 6.725 . . . . . . . . 16 L HN . 19875 1 84 . 1 1 16 16 LEU HA H 1 4.545 . . . . . . . . 16 L HA . 19875 1 85 . 1 1 16 16 LEU C C 13 178.129 . . . . . . . . 16 L C . 19875 1 86 . 1 1 16 16 LEU CA C 13 54.317 . . . . . . . . 16 L CA . 19875 1 87 . 1 1 16 16 LEU CB C 13 42.271 . . . . . . . . 16 L CB . 19875 1 88 . 1 1 16 16 LEU N N 15 119.044 . . . . . . . . 16 L N . 19875 1 89 . 1 1 17 17 VAL H H 1 9.322 . . . . . . . . 17 V HN . 19875 1 90 . 1 1 17 17 VAL HA H 1 4.517 . . . . . . . . 17 V HA . 19875 1 91 . 1 1 17 17 VAL C C 13 175.824 . . . . . . . . 17 V C . 19875 1 92 . 1 1 17 17 VAL CA C 13 61.167 . . . . . . . . 17 V CA . 19875 1 93 . 1 1 17 17 VAL CB C 13 29.718 . . . . . . . . 17 V CB . 19875 1 94 . 1 1 17 17 VAL N N 15 121.710 . . . . . . . . 17 V N . 19875 1 95 . 1 1 18 18 PRO HA H 1 4.413 . . . . . . . . 18 P HA . 19875 1 96 . 1 1 18 18 PRO C C 13 179.041 . . . . . . . . 18 P C . 19875 1 97 . 1 1 18 18 PRO CA C 13 67.588 . . . . . . . . 18 P CA . 19875 1 98 . 1 1 18 18 PRO CB C 13 31.812 . . . . . . . . 18 P CB . 19875 1 99 . 1 1 19 19 TYR H H 1 8.666 . . . . . . . . 19 Y HN . 19875 1 100 . 1 1 19 19 TYR HA H 1 4.385 . . . . . . . . 19 Y HA . 19875 1 101 . 1 1 19 19 TYR C C 13 178.357 . . . . . . . . 19 Y C . 19875 1 102 . 1 1 19 19 TYR CA C 13 61.084 . . . . . . . . 19 Y CA . 19875 1 103 . 1 1 19 19 TYR CB C 13 38.728 . . . . . . . . 19 Y CB . 19875 1 104 . 1 1 19 19 TYR N N 15 116.137 . . . . . . . . 19 Y N . 19875 1 105 . 1 1 20 20 ASP H H 1 7.370 . . . . . . . . 20 D HN . 19875 1 106 . 1 1 20 20 ASP HA H 1 4.739 . . . . . . . . 20 D HA . 19875 1 107 . 1 1 20 20 ASP C C 13 178.231 . . . . . . . . 20 D C . 19875 1 108 . 1 1 20 20 ASP CA C 13 56.882 . . . . . . . . 20 D CA . 19875 1 109 . 1 1 20 20 ASP CB C 13 40.925 . . . . . . . . 20 D CB . 19875 1 110 . 1 1 20 20 ASP N N 15 119.571 . . . . . . . . 20 D N . 19875 1 111 . 1 1 21 21 PHE H H 1 8.811 . . . . . . . . 21 F HN . 19875 1 112 . 1 1 21 21 PHE HA H 1 4.402 . . . . . . . . 21 F HA . 19875 1 113 . 1 1 21 21 PHE C C 13 177.543 . . . . . . . . 21 F C . 19875 1 114 . 1 1 21 21 PHE CA C 13 61.701 . . . . . . . . 21 F CA . 19875 1 115 . 1 1 21 21 PHE CB C 13 38.476 . . . . . . . . 21 F CB . 19875 1 116 . 1 1 21 21 PHE N N 15 123.702 . . . . . . . . 21 F N . 19875 1 117 . 1 1 22 22 GLU H H 1 8.240 . . . . . . . . 22 E HN . 19875 1 118 . 1 1 22 22 GLU HA H 1 3.793 . . . . . . . . 22 E HA . 19875 1 119 . 1 1 22 22 GLU C C 13 179.462 . . . . . . . . 22 E C . 19875 1 120 . 1 1 22 22 GLU CA C 13 59.766 . . . . . . . . 22 E CA . 19875 1 121 . 1 1 22 22 GLU CB C 13 28.216 . . . . . . . . 22 E CB . 19875 1 122 . 1 1 22 22 GLU N N 15 118.363 . . . . . . . . 22 E N . 19875 1 123 . 1 1 23 23 LYS H H 1 7.614 . . . . . . . . 23 K HN . 19875 1 124 . 1 1 23 23 LYS HA H 1 4.052 . . . . . . . . 23 K HA . 19875 1 125 . 1 1 23 23 LYS C C 13 178.899 . . . . . . . . 23 K C . 19875 1 126 . 1 1 23 23 LYS CA C 13 59.989 . . . . . . . . 23 K CA . 19875 1 127 . 1 1 23 23 LYS CB C 13 32.284 . . . . . . . . 23 K CB . 19875 1 128 . 1 1 23 23 LYS N N 15 120.207 . . . . . . . . 23 K N . 19875 1 129 . 1 1 24 24 PHE H H 1 8.618 . . . . . . . . 24 F HN . 19875 1 130 . 1 1 24 24 PHE HA H 1 3.734 . . . . . . . . 24 F HA . 19875 1 131 . 1 1 24 24 PHE C C 13 175.788 . . . . . . . . 24 F C . 19875 1 132 . 1 1 24 24 PHE CA C 13 61.757 . . . . . . . . 24 F CA . 19875 1 133 . 1 1 24 24 PHE CB C 13 38.912 . . . . . . . . 24 F CB . 19875 1 134 . 1 1 24 24 PHE N N 15 121.626 . . . . . . . . 24 F N . 19875 1 135 . 1 1 25 25 LYS H H 1 7.930 . . . . . . . . 25 K HN . 19875 1 136 . 1 1 25 25 LYS HA H 1 3.426 . . . . . . . . 25 K HA . 19875 1 137 . 1 1 25 25 LYS C C 13 178.401 . . . . . . . . 25 K C . 19875 1 138 . 1 1 25 25 LYS CA C 13 61.312 . . . . . . . . 25 K CA . 19875 1 139 . 1 1 25 25 LYS CB C 13 32.155 . . . . . . . . 25 K CB . 19875 1 140 . 1 1 25 25 LYS N N 15 118.270 . . . . . . . . 25 K N . 19875 1 141 . 1 1 26 26 PHE H H 1 8.150 . . . . . . . . 26 F HN . 19875 1 142 . 1 1 26 26 PHE HA H 1 4.085 . . . . . . . . 26 F HA . 19875 1 143 . 1 1 26 26 PHE C C 13 177.943 . . . . . . . . 26 F C . 19875 1 144 . 1 1 26 26 PHE CA C 13 61.758 . . . . . . . . 26 F CA . 19875 1 145 . 1 1 26 26 PHE CB C 13 39.076 . . . . . . . . 26 F CB . 19875 1 146 . 1 1 26 26 PHE N N 15 119.710 . . . . . . . . 26 F N . 19875 1 147 . 1 1 27 27 LYS H H 1 8.272 . . . . . . . . 27 K HN . 19875 1 148 . 1 1 27 27 LYS HA H 1 3.967 . . . . . . . . 27 K HA . 19875 1 149 . 1 1 27 27 LYS C C 13 180.312 . . . . . . . . 27 K C . 19875 1 150 . 1 1 27 27 LYS CA C 13 57.106 . . . . . . . . 27 K CA . 19875 1 151 . 1 1 27 27 LYS CB C 13 30.322 . . . . . . . . 27 K CB . 19875 1 152 . 1 1 27 27 LYS N N 15 119.227 . . . . . . . . 27 K N . 19875 1 153 . 1 1 28 28 LEU H H 1 8.515 . . . . . . . . 28 L HN . 19875 1 154 . 1 1 28 28 LEU HA H 1 3.667 . . . . . . . . 28 L HA . 19875 1 155 . 1 1 28 28 LEU C C 13 179.184 . . . . . . . . 28 L C . 19875 1 156 . 1 1 28 28 LEU CA C 13 58.223 . . . . . . . . 28 L CA . 19875 1 157 . 1 1 28 28 LEU CB C 13 41.626 . . . . . . . . 28 L CB . 19875 1 158 . 1 1 28 28 LEU N N 15 122.618 . . . . . . . . 28 L N . 19875 1 159 . 1 1 29 29 GLN H H 1 7.687 . . . . . . . . 29 Q HN . 19875 1 160 . 1 1 29 29 GLN HA H 1 3.935 . . . . . . . . 29 Q HA . 19875 1 161 . 1 1 29 29 GLN C C 13 175.498 . . . . . . . . 29 Q C . 19875 1 162 . 1 1 29 29 GLN CA C 13 58.304 . . . . . . . . 29 Q CA . 19875 1 163 . 1 1 29 29 GLN CB C 13 29.183 . . . . . . . . 29 Q CB . 19875 1 164 . 1 1 29 29 GLN N N 15 114.559 . . . . . . . . 29 Q N . 19875 1 165 . 1 1 30 30 ASN H H 1 7.054 . . . . . . . . 30 N HN . 19875 1 166 . 1 1 30 30 ASN HA H 1 4.768 . . . . . . . . 30 N HA . 19875 1 167 . 1 1 30 30 ASN C C 13 174.266 . . . . . . . . 30 N C . 19875 1 168 . 1 1 30 30 ASN CA C 13 53.020 . . . . . . . . 30 N CA . 19875 1 169 . 1 1 30 30 ASN CB C 13 40.180 . . . . . . . . 30 N CB . 19875 1 170 . 1 1 30 30 ASN N N 15 115.295 . . . . . . . . 30 N N . 19875 1 171 . 1 1 31 31 THR H H 1 7.288 . . . . . . . . 31 T HN . 19875 1 172 . 1 1 31 31 THR HA H 1 4.256 . . . . . . . . 31 T HA . 19875 1 173 . 1 1 31 31 THR C C 13 173.565 . . . . . . . . 31 T C . 19875 1 174 . 1 1 31 31 THR CA C 13 63.000 . . . . . . . . 31 T CA . 19875 1 175 . 1 1 31 31 THR CB C 13 70.126 . . . . . . . . 31 T CB . 19875 1 176 . 1 1 31 31 THR N N 15 117.689 . . . . . . . . 31 T N . 19875 1 177 . 1 1 32 32 SER H H 1 8.607 . . . . . . . . 32 S HN . 19875 1 178 . 1 1 32 32 SER HA H 1 4.307 . . . . . . . . 32 S HA . 19875 1 179 . 1 1 32 32 SER C C 13 173.807 . . . . . . . . 32 S C . 19875 1 180 . 1 1 32 32 SER CA C 13 58.991 . . . . . . . . 32 S CA . 19875 1 181 . 1 1 32 32 SER CB C 13 63.603 . . . . . . . . 32 S CB . 19875 1 182 . 1 1 32 32 SER N N 15 122.493 . . . . . . . . 32 S N . 19875 1 183 . 1 1 33 33 VAL H H 1 8.006 . . . . . . . . 33 V HN . 19875 1 184 . 1 1 33 33 VAL HA H 1 4.296 . . . . . . . . 33 V HA . 19875 1 185 . 1 1 33 33 VAL C C 13 176.185 . . . . . . . . 33 V C . 19875 1 186 . 1 1 33 33 VAL CA C 13 60.691 . . . . . . . . 33 V CA . 19875 1 187 . 1 1 33 33 VAL CB C 13 34.070 . . . . . . . . 33 V CB . 19875 1 188 . 1 1 33 33 VAL N N 15 119.639 . . . . . . . . 33 V N . 19875 1 189 . 1 1 34 34 GLN H H 1 7.936 . . . . . . . . 34 Q HN . 19875 1 190 . 1 1 34 34 GLN HA H 1 4.142 . . . . . . . . 34 Q HA . 19875 1 191 . 1 1 34 34 GLN C C 13 176.530 . . . . . . . . 34 Q C . 19875 1 192 . 1 1 34 34 GLN CA C 13 57.330 . . . . . . . . 34 Q CA . 19875 1 193 . 1 1 34 34 GLN CB C 13 29.333 . . . . . . . . 34 Q CB . 19875 1 194 . 1 1 34 34 GLN N N 15 122.658 . . . . . . . . 34 Q N . 19875 1 195 . 1 1 35 35 LYS H H 1 8.176 . . . . . . . . 35 K HN . 19875 1 196 . 1 1 35 35 LYS HA H 1 4.145 . . . . . . . . 35 K HA . 19875 1 197 . 1 1 35 35 LYS C C 13 176.696 . . . . . . . . 35 K C . 19875 1 198 . 1 1 35 35 LYS CA C 13 57.467 . . . . . . . . 35 K CA . 19875 1 199 . 1 1 35 35 LYS CB C 13 32.589 . . . . . . . . 35 K CB . 19875 1 200 . 1 1 35 35 LYS N N 15 119.689 . . . . . . . . 35 K N . 19875 1 201 . 1 1 36 36 GLU H H 1 8.408 . . . . . . . . 36 E HN . 19875 1 202 . 1 1 36 36 GLU HA H 1 4.106 . . . . . . . . 36 E HA . 19875 1 203 . 1 1 36 36 GLU C C 13 175.839 . . . . . . . . 36 E C . 19875 1 204 . 1 1 36 36 GLU CA C 13 57.634 . . . . . . . . 36 E CA . 19875 1 205 . 1 1 36 36 GLU CB C 13 28.648 . . . . . . . . 36 E CB . 19875 1 206 . 1 1 36 36 GLU N N 15 118.090 . . . . . . . . 36 E N . 19875 1 207 . 1 1 37 37 HIS H H 1 8.233 . . . . . . . . 37 H HN . 19875 1 208 . 1 1 37 37 HIS HA H 1 4.876 . . . . . . . . 37 H HA . 19875 1 209 . 1 1 37 37 HIS C C 13 173.713 . . . . . . . . 37 H C . 19875 1 210 . 1 1 37 37 HIS CA C 13 54.939 . . . . . . . . 37 H CA . 19875 1 211 . 1 1 37 37 HIS CB C 13 30.338 . . . . . . . . 37 H CB . 19875 1 212 . 1 1 37 37 HIS N N 15 116.818 . . . . . . . . 37 H N . 19875 1 213 . 1 1 38 38 SER H H 1 8.613 . . . . . . . . 38 S HN . 19875 1 214 . 1 1 38 38 SER HA H 1 4.627 . . . . . . . . 38 S HA . 19875 1 215 . 1 1 38 38 SER C C 13 174.000 . . . . . . . . 38 S C . 19875 1 216 . 1 1 38 38 SER CA C 13 58.233 . . . . . . . . 38 S CA . 19875 1 217 . 1 1 38 38 SER CB C 13 64.333 . . . . . . . . 38 S CB . 19875 1 218 . 1 1 38 38 SER N N 15 116.725 . . . . . . . . 38 S N . 19875 1 219 . 1 1 39 39 ARG H H 1 8.462 . . . . . . . . 39 R HN . 19875 1 220 . 1 1 39 39 ARG HA H 1 4.436 . . . . . . . . 39 R HA . 19875 1 221 . 1 1 39 39 ARG C C 13 175.935 . . . . . . . . 39 R C . 19875 1 222 . 1 1 39 39 ARG CA C 13 56.048 . . . . . . . . 39 R CA . 19875 1 223 . 1 1 39 39 ARG CB C 13 31.446 . . . . . . . . 39 R CB . 19875 1 224 . 1 1 39 39 ARG N N 15 122.144 . . . . . . . . 39 R N . 19875 1 225 . 1 1 40 40 ILE H H 1 8.189 . . . . . . . . 40 I HN . 19875 1 226 . 1 1 40 40 ILE HA H 1 3.203 . . . . . . . . 40 I HA . 19875 1 227 . 1 1 40 40 ILE C C 13 174.302 . . . . . . . . 40 I C . 19875 1 228 . 1 1 40 40 ILE CA C 13 60.040 . . . . . . . . 40 I CA . 19875 1 229 . 1 1 40 40 ILE CB C 13 39.548 . . . . . . . . 40 I CB . 19875 1 230 . 1 1 40 40 ILE N N 15 124.882 . . . . . . . . 40 I N . 19875 1 231 . 1 1 41 41 PRO HA H 1 4.304 . . . . . . . . 41 P HA . 19875 1 232 . 1 1 41 41 PRO C C 13 178.068 . . . . . . . . 41 P C . 19875 1 233 . 1 1 41 41 PRO CA C 13 63.506 . . . . . . . . 41 P CA . 19875 1 234 . 1 1 41 41 PRO CB C 13 32.724 . . . . . . . . 41 P CB . 19875 1 235 . 1 1 42 42 ARG H H 1 8.764 . . . . . . . . 42 R HN . 19875 1 236 . 1 1 42 42 ARG HA H 1 3.776 . . . . . . . . 42 R HA . 19875 1 237 . 1 1 42 42 ARG C C 13 178.403 . . . . . . . . 42 R C . 19875 1 238 . 1 1 42 42 ARG CA C 13 60.363 . . . . . . . . 42 R CA . 19875 1 239 . 1 1 42 42 ARG CB C 13 30.117 . . . . . . . . 42 R CB . 19875 1 240 . 1 1 42 42 ARG N N 15 126.771 . . . . . . . . 42 R N . 19875 1 241 . 1 1 43 43 SER H H 1 8.801 . . . . . . . . 43 S HN . 19875 1 242 . 1 1 43 43 SER HA H 1 4.761 . . . . . . . . 43 S HA . 19875 1 243 . 1 1 43 43 SER C C 13 176.862 . . . . . . . . 43 S C . 19875 1 244 . 1 1 43 43 SER CA C 13 60.702 . . . . . . . . 43 S CA . 19875 1 245 . 1 1 43 43 SER CB C 13 62.223 . . . . . . . . 43 S CB . 19875 1 246 . 1 1 43 43 SER N N 15 112.735 . . . . . . . . 43 S N . 19875 1 247 . 1 1 44 44 GLN H H 1 7.102 . . . . . . . . 44 Q HN . 19875 1 248 . 1 1 44 44 GLN HA H 1 4.106 . . . . . . . . 44 Q HA . 19875 1 249 . 1 1 44 44 GLN C C 13 178.352 . . . . . . . . 44 Q C . 19875 1 250 . 1 1 44 44 GLN CA C 13 58.183 . . . . . . . . 44 Q CA . 19875 1 251 . 1 1 44 44 GLN CB C 13 28.419 . . . . . . . . 44 Q CB . 19875 1 252 . 1 1 44 44 GLN N N 15 118.633 . . . . . . . . 44 Q N . 19875 1 253 . 1 1 45 45 ILE H H 1 7.302 . . . . . . . . 45 I HN . 19875 1 254 . 1 1 45 45 ILE HA H 1 3.453 . . . . . . . . 45 I HA . 19875 1 255 . 1 1 45 45 ILE C C 13 177.873 . . . . . . . . 45 I C . 19875 1 256 . 1 1 45 45 ILE CA C 13 65.292 . . . . . . . . 45 I CA . 19875 1 257 . 1 1 45 45 ILE CB C 13 38.440 . . . . . . . . 45 I CB . 19875 1 258 . 1 1 45 45 ILE N N 15 118.403 . . . . . . . . 45 I N . 19875 1 259 . 1 1 46 46 GLN H H 1 8.175 . . . . . . . . 46 Q HN . 19875 1 260 . 1 1 46 46 GLN HA H 1 3.841 . . . . . . . . 46 Q HA . 19875 1 261 . 1 1 46 46 GLN C C 13 178.050 . . . . . . . . 46 Q C . 19875 1 262 . 1 1 46 46 GLN CA C 13 59.409 . . . . . . . . 46 Q CA . 19875 1 263 . 1 1 46 46 GLN CB C 13 28.507 . . . . . . . . 46 Q CB . 19875 1 264 . 1 1 46 46 GLN N N 15 116.697 . . . . . . . . 46 Q N . 19875 1 265 . 1 1 47 47 ARG H H 1 7.236 . . . . . . . . 47 R HN . 19875 1 266 . 1 1 47 47 ARG HA H 1 4.346 . . . . . . . . 47 R HA . 19875 1 267 . 1 1 47 47 ARG C C 13 176.775 . . . . . . . . 47 R C . 19875 1 268 . 1 1 47 47 ARG CA C 13 56.284 . . . . . . . . 47 R CA . 19875 1 269 . 1 1 47 47 ARG CB C 13 30.820 . . . . . . . . 47 R CB . 19875 1 270 . 1 1 47 47 ARG N N 15 113.841 . . . . . . . . 47 R N . 19875 1 271 . 1 1 48 48 ALA H H 1 7.255 . . . . . . . . 48 A HN . 19875 1 272 . 1 1 48 48 ALA HA H 1 4.215 . . . . . . . . 48 A HA . 19875 1 273 . 1 1 48 48 ALA C C 13 178.329 . . . . . . . . 48 A C . 19875 1 274 . 1 1 48 48 ALA CA C 13 54.428 . . . . . . . . 48 A CA . 19875 1 275 . 1 1 48 48 ALA CB C 13 18.913 . . . . . . . . 48 A CB . 19875 1 276 . 1 1 48 48 ALA N N 15 122.295 . . . . . . . . 48 A N . 19875 1 277 . 1 1 49 49 ARG H H 1 8.228 . . . . . . . . 49 R HN . 19875 1 278 . 1 1 49 49 ARG HA H 1 4.775 . . . . . . . . 49 R HA . 19875 1 279 . 1 1 49 49 ARG C C 13 174.836 . . . . . . . . 49 R C . 19875 1 280 . 1 1 49 49 ARG CA C 13 54.914 . . . . . . . . 49 R CA . 19875 1 281 . 1 1 49 49 ARG CB C 13 28.046 . . . . . . . . 49 R CB . 19875 1 282 . 1 1 49 49 ARG N N 15 123.930 . . . . . . . . 49 R N . 19875 1 283 . 1 1 50 50 PRO HA H 1 3.751 . . . . . . . . 50 P HA . 19875 1 284 . 1 1 50 50 PRO C C 13 176.524 . . . . . . . . 50 P C . 19875 1 285 . 1 1 50 50 PRO CA C 13 68.629 . . . . . . . . 50 P CA . 19875 1 286 . 1 1 50 50 PRO CB C 13 31.650 . . . . . . . . 50 P CB . 19875 1 287 . 1 1 51 51 VAL H H 1 8.270 . . . . . . . . 51 V HN . 19875 1 288 . 1 1 51 51 VAL HA H 1 3.750 . . . . . . . . 51 V HA . 19875 1 289 . 1 1 51 51 VAL C C 13 178.045 . . . . . . . . 51 V C . 19875 1 290 . 1 1 51 51 VAL CA C 13 66.121 . . . . . . . . 51 V CA . 19875 1 291 . 1 1 51 51 VAL CB C 13 31.184 . . . . . . . . 51 V CB . 19875 1 292 . 1 1 51 51 VAL N N 15 114.825 . . . . . . . . 51 V N . 19875 1 293 . 1 1 52 52 LYS H H 1 7.147 . . . . . . . . 52 K HN . 19875 1 294 . 1 1 52 52 LYS HA H 1 4.263 . . . . . . . . 52 K HA . 19875 1 295 . 1 1 52 52 LYS C C 13 177.959 . . . . . . . . 52 K C . 19875 1 296 . 1 1 52 52 LYS CA C 13 57.283 . . . . . . . . 52 K CA . 19875 1 297 . 1 1 52 52 LYS CB C 13 32.453 . . . . . . . . 52 K CB . 19875 1 298 . 1 1 52 52 LYS N N 15 121.872 . . . . . . . . 52 K N . 19875 1 299 . 1 1 53 53 MET H H 1 9.004 . . . . . . . . 53 M HN . 19875 1 300 . 1 1 53 53 MET HA H 1 4.325 . . . . . . . . 53 M HA . 19875 1 301 . 1 1 53 53 MET C C 13 177.406 . . . . . . . . 53 M C . 19875 1 302 . 1 1 53 53 MET CA C 13 57.392 . . . . . . . . 53 M CA . 19875 1 303 . 1 1 53 53 MET CB C 13 34.961 . . . . . . . . 53 M CB . 19875 1 304 . 1 1 53 53 MET N N 15 119.231 . . . . . . . . 53 M N . 19875 1 305 . 1 1 54 54 ALA H H 1 8.393 . . . . . . . . 54 A HN . 19875 1 306 . 1 1 54 54 ALA HA H 1 3.922 . . . . . . . . 54 A HA . 19875 1 307 . 1 1 54 54 ALA C C 13 178.746 . . . . . . . . 54 A C . 19875 1 308 . 1 1 54 54 ALA CA C 13 56.249 . . . . . . . . 54 A CA . 19875 1 309 . 1 1 54 54 ALA CB C 13 18.339 . . . . . . . . 54 A CB . 19875 1 310 . 1 1 54 54 ALA N N 15 120.300 . . . . . . . . 54 A N . 19875 1 311 . 1 1 55 55 THR H H 1 7.743 . . . . . . . . 55 T HN . 19875 1 312 . 1 1 55 55 THR HA H 1 4.013 . . . . . . . . 55 T HA . 19875 1 313 . 1 1 55 55 THR C C 13 177.545 . . . . . . . . 55 T C . 19875 1 314 . 1 1 55 55 THR CA C 13 66.689 . . . . . . . . 55 T CA . 19875 1 315 . 1 1 55 55 THR CB C 13 68.866 . . . . . . . . 55 T CB . 19875 1 316 . 1 1 55 55 THR N N 15 113.181 . . . . . . . . 55 T N . 19875 1 317 . 1 1 56 56 LEU H H 1 9.132 . . . . . . . . 56 L HN . 19875 1 318 . 1 1 56 56 LEU HA H 1 4.106 . . . . . . . . 56 L HA . 19875 1 319 . 1 1 56 56 LEU C C 13 178.518 . . . . . . . . 56 L C . 19875 1 320 . 1 1 56 56 LEU CA C 13 58.574 . . . . . . . . 56 L CA . 19875 1 321 . 1 1 56 56 LEU CB C 13 42.961 . . . . . . . . 56 L CB . 19875 1 322 . 1 1 56 56 LEU N N 15 125.218 . . . . . . . . 56 L N . 19875 1 323 . 1 1 57 57 LEU H H 1 8.142 . . . . . . . . 57 L HN . 19875 1 324 . 1 1 57 57 LEU HA H 1 4.037 . . . . . . . . 57 L HA . 19875 1 325 . 1 1 57 57 LEU C C 13 178.360 . . . . . . . . 57 L C . 19875 1 326 . 1 1 57 57 LEU CA C 13 59.127 . . . . . . . . 57 L CA . 19875 1 327 . 1 1 57 57 LEU CB C 13 42.883 . . . . . . . . 57 L CB . 19875 1 328 . 1 1 57 57 LEU N N 15 117.386 . . . . . . . . 57 L N . 19875 1 329 . 1 1 58 58 VAL H H 1 7.701 . . . . . . . . 58 V HN . 19875 1 330 . 1 1 58 58 VAL HA H 1 3.422 . . . . . . . . 58 V HA . 19875 1 331 . 1 1 58 58 VAL C C 13 179.399 . . . . . . . . 58 V C . 19875 1 332 . 1 1 58 58 VAL CA C 13 66.869 . . . . . . . . 58 V CA . 19875 1 333 . 1 1 58 58 VAL CB C 13 31.833 . . . . . . . . 58 V CB . 19875 1 334 . 1 1 58 58 VAL N N 15 116.889 . . . . . . . . 58 V N . 19875 1 335 . 1 1 59 59 THR H H 1 8.796 . . . . . . . . 59 T HN . 19875 1 336 . 1 1 59 59 THR HA H 1 3.860 . . . . . . . . 59 T HA . 19875 1 337 . 1 1 59 59 THR C C 13 175.999 . . . . . . . . 59 T C . 19875 1 338 . 1 1 59 59 THR CA C 13 66.993 . . . . . . . . 59 T CA . 19875 1 339 . 1 1 59 59 THR CB C 13 69.256 . . . . . . . . 59 T CB . 19875 1 340 . 1 1 59 59 THR N N 15 118.118 . . . . . . . . 59 T N . 19875 1 341 . 1 1 60 60 TYR H H 1 8.316 . . . . . . . . 60 Y HN . 19875 1 342 . 1 1 60 60 TYR HA H 1 3.899 . . . . . . . . 60 Y HA . 19875 1 343 . 1 1 60 60 TYR C C 13 178.160 . . . . . . . . 60 Y C . 19875 1 344 . 1 1 60 60 TYR CA C 13 62.158 . . . . . . . . 60 Y CA . 19875 1 345 . 1 1 60 60 TYR CB C 13 37.513 . . . . . . . . 60 Y CB . 19875 1 346 . 1 1 60 60 TYR N N 15 117.573 . . . . . . . . 60 Y N . 19875 1 347 . 1 1 61 61 TYR H H 1 7.793 . . . . . . . . 61 Y HN . 19875 1 348 . 1 1 61 61 TYR HA H 1 4.987 . . . . . . . . 61 Y HA . 19875 1 349 . 1 1 61 61 TYR C C 13 177.330 . . . . . . . . 61 Y C . 19875 1 350 . 1 1 61 61 TYR CA C 13 57.707 . . . . . . . . 61 Y CA . 19875 1 351 . 1 1 61 61 TYR CB C 13 40.357 . . . . . . . . 61 Y CB . 19875 1 352 . 1 1 61 61 TYR N N 15 114.180 . . . . . . . . 61 Y N . 19875 1 353 . 1 1 62 62 GLY H H 1 8.134 . . . . . . . . 62 G HN . 19875 1 354 . 1 1 62 62 GLY HA2 H 1 4.024 . . . . . . . . 62 G HA2 . 19875 1 355 . 1 1 62 62 GLY HA3 H 1 4.576 . . . . . . . . 62 G HA3 . 19875 1 356 . 1 1 62 62 GLY C C 13 172.551 . . . . . . . . 62 G C . 19875 1 357 . 1 1 62 62 GLY CA C 13 44.524 . . . . . . . . 62 G CA . 19875 1 358 . 1 1 62 62 GLY N N 15 110.300 . . . . . . . . 62 G N . 19875 1 359 . 1 1 63 63 GLU H H 1 8.815 . . . . . . . . 63 E HN . 19875 1 360 . 1 1 63 63 GLU HA H 1 3.820 . . . . . . . . 63 E HA . 19875 1 361 . 1 1 63 63 GLU C C 13 176.979 . . . . . . . . 63 E C . 19875 1 362 . 1 1 63 63 GLU CA C 13 61.526 . . . . . . . . 63 E CA . 19875 1 363 . 1 1 63 63 GLU CB C 13 30.306 . . . . . . . . 63 E CB . 19875 1 364 . 1 1 63 63 GLU N N 15 118.695 . . . . . . . . 63 E N . 19875 1 365 . 1 1 64 64 GLU H H 1 8.519 . . . . . . . . 64 E HN . 19875 1 366 . 1 1 64 64 GLU HA H 1 4.012 . . . . . . . . 64 E HA . 19875 1 367 . 1 1 64 64 GLU C C 13 179.544 . . . . . . . . 64 E C . 19875 1 368 . 1 1 64 64 GLU CA C 13 60.434 . . . . . . . . 64 E CA . 19875 1 369 . 1 1 64 64 GLU CB C 13 29.045 . . . . . . . . 64 E CB . 19875 1 370 . 1 1 64 64 GLU N N 15 117.134 . . . . . . . . 64 E N . 19875 1 371 . 1 1 65 65 TYR H H 1 9.436 . . . . . . . . 65 Y HN . 19875 1 372 . 1 1 65 65 TYR HA H 1 4.431 . . . . . . . . 65 Y HA . 19875 1 373 . 1 1 65 65 TYR C C 13 176.792 . . . . . . . . 65 Y C . 19875 1 374 . 1 1 65 65 TYR CA C 13 60.269 . . . . . . . . 65 Y CA . 19875 1 375 . 1 1 65 65 TYR CB C 13 36.922 . . . . . . . . 65 Y CB . 19875 1 376 . 1 1 65 65 TYR N N 15 121.029 . . . . . . . . 65 Y N . 19875 1 377 . 1 1 66 66 ALA H H 1 8.387 . . . . . . . . 66 A HN . 19875 1 378 . 1 1 66 66 ALA HA H 1 3.786 . . . . . . . . 66 A HA . 19875 1 379 . 1 1 66 66 ALA C C 13 181.073 . . . . . . . . 66 A C . 19875 1 380 . 1 1 66 66 ALA CA C 13 56.306 . . . . . . . . 66 A CA . 19875 1 381 . 1 1 66 66 ALA CB C 13 19.416 . . . . . . . . 66 A CB . 19875 1 382 . 1 1 66 66 ALA N N 15 119.623 . . . . . . . . 66 A N . 19875 1 383 . 1 1 67 67 VAL H H 1 7.928 . . . . . . . . 67 V HN . 19875 1 384 . 1 1 67 67 VAL HA H 1 3.481 . . . . . . . . 67 V HA . 19875 1 385 . 1 1 67 67 VAL C C 13 172.917 . . . . . . . . 67 V C . 19875 1 386 . 1 1 67 67 VAL CA C 13 67.618 . . . . . . . . 67 V CA . 19875 1 387 . 1 1 67 67 VAL CB C 13 31.571 . . . . . . . . 67 V CB . 19875 1 388 . 1 1 67 67 VAL N N 15 118.409 . . . . . . . . 67 V N . 19875 1 389 . 1 1 68 68 GLN H H 1 7.688 . . . . . . . . 68 Q HN . 19875 1 390 . 1 1 68 68 GLN HA H 1 3.852 . . . . . . . . 68 Q HA . 19875 1 391 . 1 1 68 68 GLN C C 13 178.836 . . . . . . . . 68 Q C . 19875 1 392 . 1 1 68 68 GLN CA C 13 59.954 . . . . . . . . 68 Q CA . 19875 1 393 . 1 1 68 68 GLN CB C 13 28.368 . . . . . . . . 68 Q CB . 19875 1 394 . 1 1 68 68 GLN N N 15 119.405 . . . . . . . . 68 Q N . 19875 1 395 . 1 1 69 69 LEU H H 1 8.819 . . . . . . . . 69 L HN . 19875 1 396 . 1 1 69 69 LEU HA H 1 3.852 . . . . . . . . 69 L HA . 19875 1 397 . 1 1 69 69 LEU C C 13 178.225 . . . . . . . . 69 L C . 19875 1 398 . 1 1 69 69 LEU CA C 13 57.632 . . . . . . . . 69 L CA . 19875 1 399 . 1 1 69 69 LEU CB C 13 42.122 . . . . . . . . 69 L CB . 19875 1 400 . 1 1 69 69 LEU N N 15 121.196 . . . . . . . . 69 L N . 19875 1 401 . 1 1 70 70 THR H H 1 7.755 . . . . . . . . 70 T HN . 19875 1 402 . 1 1 70 70 THR HA H 1 4.267 . . . . . . . . 70 T HA . 19875 1 403 . 1 1 70 70 THR C C 13 176.497 . . . . . . . . 70 T C . 19875 1 404 . 1 1 70 70 THR CA C 13 67.559 . . . . . . . . 70 T CA . 19875 1 405 . 1 1 70 70 THR CB C 13 69.233 . . . . . . . . 70 T CB . 19875 1 406 . 1 1 70 70 THR N N 15 116.497 . . . . . . . . 70 T N . 19875 1 407 . 1 1 71 71 LEU H H 1 8.573 . . . . . . . . 71 L HN . 19875 1 408 . 1 1 71 71 LEU HA H 1 3.862 . . . . . . . . 71 L HA . 19875 1 409 . 1 1 71 71 LEU C C 13 178.336 . . . . . . . . 71 L C . 19875 1 410 . 1 1 71 71 LEU CA C 13 59.098 . . . . . . . . 71 L CA . 19875 1 411 . 1 1 71 71 LEU CB C 13 41.820 . . . . . . . . 71 L CB . 19875 1 412 . 1 1 71 71 LEU N N 15 120.921 . . . . . . . . 71 L N . 19875 1 413 . 1 1 72 72 GLN H H 1 7.681 . . . . . . . . 72 Q HN . 19875 1 414 . 1 1 72 72 GLN HA H 1 3.936 . . . . . . . . 72 Q HA . 19875 1 415 . 1 1 72 72 GLN C C 13 179.607 . . . . . . . . 72 Q C . 19875 1 416 . 1 1 72 72 GLN CA C 13 59.338 . . . . . . . . 72 Q CA . 19875 1 417 . 1 1 72 72 GLN CB C 13 28.570 . . . . . . . . 72 Q CB . 19875 1 418 . 1 1 72 72 GLN N N 15 118.169 . . . . . . . . 72 Q N . 19875 1 419 . 1 1 73 73 VAL H H 1 8.384 . . . . . . . . 73 V HN . 19875 1 420 . 1 1 73 73 VAL HA H 1 3.446 . . . . . . . . 73 V HA . 19875 1 421 . 1 1 73 73 VAL C C 13 178.010 . . . . . . . . 73 V C . 19875 1 422 . 1 1 73 73 VAL CA C 13 66.980 . . . . . . . . 73 V CA . 19875 1 423 . 1 1 73 73 VAL CB C 13 31.037 . . . . . . . . 73 V CB . 19875 1 424 . 1 1 73 73 VAL N N 15 121.435 . . . . . . . . 73 V N . 19875 1 425 . 1 1 74 74 LEU H H 1 9.006 . . . . . . . . 74 L HN . 19875 1 426 . 1 1 74 74 LEU HA H 1 4.027 . . . . . . . . 74 L HA . 19875 1 427 . 1 1 74 74 LEU C C 13 179.874 . . . . . . . . 74 L C . 19875 1 428 . 1 1 74 74 LEU CA C 13 58.021 . . . . . . . . 74 L CA . 19875 1 429 . 1 1 74 74 LEU CB C 13 42.395 . . . . . . . . 74 L CB . 19875 1 430 . 1 1 74 74 LEU N N 15 118.208 . . . . . . . . 74 L N . 19875 1 431 . 1 1 75 75 ARG H H 1 8.125 . . . . . . . . 75 R HN . 19875 1 432 . 1 1 75 75 ARG HA H 1 3.700 . . . . . . . . 75 R HA . 19875 1 433 . 1 1 75 75 ARG CA C 13 60.595 . . . . . . . . 75 R CA . 19875 1 434 . 1 1 75 75 ARG CB C 13 29.481 . . . . . . . . 75 R CB . 19875 1 435 . 1 1 76 76 ALA H H 1 7.828 . . . . . . . . 76 A HN . 19875 1 436 . 1 1 76 76 ALA HA H 1 4.289 . . . . . . . . 76 A HA . 19875 1 437 . 1 1 76 76 ALA C C 13 179.339 . . . . . . . . 76 A C . 19875 1 438 . 1 1 76 76 ALA CA C 13 54.515 . . . . . . . . 76 A CA . 19875 1 439 . 1 1 76 76 ALA CB C 13 18.916 . . . . . . . . 76 A CB . 19875 1 440 . 1 1 76 76 ALA N N 15 122.728 . . . . . . . . 76 A N . 19875 1 441 . 1 1 77 77 ILE H H 1 7.646 . . . . . . . . 77 I HN . 19875 1 442 . 1 1 77 77 ILE HA H 1 4.716 . . . . . . . . 77 I HA . 19875 1 443 . 1 1 77 77 ILE C C 13 175.218 . . . . . . . . 77 I C . 19875 1 444 . 1 1 77 77 ILE CA C 13 60.952 . . . . . . . . 77 I CA . 19875 1 445 . 1 1 77 77 ILE CB C 13 37.509 . . . . . . . . 77 I CB . 19875 1 446 . 1 1 77 77 ILE N N 15 110.172 . . . . . . . . 77 I N . 19875 1 447 . 1 1 78 78 ASN H H 1 7.956 . . . . . . . . 78 N HN . 19875 1 448 . 1 1 78 78 ASN HA H 1 4.411 . . . . . . . . 78 N HA . 19875 1 449 . 1 1 78 78 ASN C C 13 175.107 . . . . . . . . 78 N C . 19875 1 450 . 1 1 78 78 ASN CA C 13 54.833 . . . . . . . . 78 N CA . 19875 1 451 . 1 1 78 78 ASN CB C 13 36.877 . . . . . . . . 78 N CB . 19875 1 452 . 1 1 78 78 ASN N N 15 117.628 . . . . . . . . 78 N N . 19875 1 453 . 1 1 79 79 GLN H H 1 8.335 . . . . . . . . 79 Q HN . 19875 1 454 . 1 1 79 79 GLN HA H 1 4.699 . . . . . . . . 79 Q HA . 19875 1 455 . 1 1 79 79 GLN C C 13 176.158 . . . . . . . . 79 Q C . 19875 1 456 . 1 1 79 79 GLN CA C 13 53.429 . . . . . . . . 79 Q CA . 19875 1 457 . 1 1 79 79 GLN CB C 13 26.207 . . . . . . . . 79 Q CB . 19875 1 458 . 1 1 79 79 GLN N N 15 119.711 . . . . . . . . 79 Q N . 19875 1 459 . 1 1 80 80 ARG H H 1 7.645 . . . . . . . . 80 R HN . 19875 1 460 . 1 1 80 80 ARG HA H 1 3.767 . . . . . . . . 80 R HA . 19875 1 461 . 1 1 80 80 ARG C C 13 178.586 . . . . . . . . 80 R C . 19875 1 462 . 1 1 80 80 ARG CA C 13 60.257 . . . . . . . . 80 R CA . 19875 1 463 . 1 1 80 80 ARG CB C 13 30.314 . . . . . . . . 80 R CB . 19875 1 464 . 1 1 80 80 ARG N N 15 118.836 . . . . . . . . 80 R N . 19875 1 465 . 1 1 81 81 LEU H H 1 8.332 . . . . . . . . 81 L HN . 19875 1 466 . 1 1 81 81 LEU HA H 1 4.162 . . . . . . . . 81 L HA . 19875 1 467 . 1 1 81 81 LEU C C 13 179.891 . . . . . . . . 81 L C . 19875 1 468 . 1 1 81 81 LEU CA C 13 58.356 . . . . . . . . 81 L CA . 19875 1 469 . 1 1 81 81 LEU CB C 13 40.853 . . . . . . . . 81 L CB . 19875 1 470 . 1 1 81 81 LEU N N 15 121.013 . . . . . . . . 81 L N . 19875 1 471 . 1 1 82 82 LEU H H 1 8.089 . . . . . . . . 82 L HN . 19875 1 472 . 1 1 82 82 LEU HA H 1 4.136 . . . . . . . . 82 L HA . 19875 1 473 . 1 1 82 82 LEU C C 13 179.681 . . . . . . . . 82 L C . 19875 1 474 . 1 1 82 82 LEU CA C 13 57.988 . . . . . . . . 82 L CA . 19875 1 475 . 1 1 82 82 LEU CB C 13 42.001 . . . . . . . . 82 L CB . 19875 1 476 . 1 1 82 82 LEU N N 15 120.222 . . . . . . . . 82 L N . 19875 1 477 . 1 1 83 83 ALA H H 1 7.890 . . . . . . . . 83 A HN . 19875 1 478 . 1 1 83 83 ALA HA H 1 3.955 . . . . . . . . 83 A HA . 19875 1 479 . 1 1 83 83 ALA C C 13 178.604 . . . . . . . . 83 A C . 19875 1 480 . 1 1 83 83 ALA CA C 13 55.039 . . . . . . . . 83 A CA . 19875 1 481 . 1 1 83 83 ALA CB C 13 18.102 . . . . . . . . 83 A CB . 19875 1 482 . 1 1 83 83 ALA N N 15 119.943 . . . . . . . . 83 A N . 19875 1 483 . 1 1 84 84 GLU H H 1 8.261 . . . . . . . . 84 E HN . 19875 1 484 . 1 1 84 84 GLU HA H 1 4.110 . . . . . . . . 84 E HA . 19875 1 485 . 1 1 84 84 GLU C C 13 179.204 . . . . . . . . 84 E C . 19875 1 486 . 1 1 84 84 GLU CA C 13 59.348 . . . . . . . . 84 E CA . 19875 1 487 . 1 1 84 84 GLU CB C 13 29.294 . . . . . . . . 84 E CB . 19875 1 488 . 1 1 84 84 GLU N N 15 118.398 . . . . . . . . 84 E N . 19875 1 489 . 1 1 85 85 GLU H H 1 8.018 . . . . . . . . 85 E HN . 19875 1 490 . 1 1 85 85 GLU HA H 1 3.981 . . . . . . . . 85 E HA . 19875 1 491 . 1 1 85 85 GLU C C 13 179.074 . . . . . . . . 85 E C . 19875 1 492 . 1 1 85 85 GLU CA C 13 59.339 . . . . . . . . 85 E CA . 19875 1 493 . 1 1 85 85 GLU CB C 13 28.969 . . . . . . . . 85 E CB . 19875 1 494 . 1 1 85 85 GLU N N 15 119.626 . . . . . . . . 85 E N . 19875 1 495 . 1 1 86 86 LEU H H 1 8.019 . . . . . . . . 86 L HN . 19875 1 496 . 1 1 86 86 LEU HA H 1 4.097 . . . . . . . . 86 L HA . 19875 1 497 . 1 1 86 86 LEU C C 13 177.446 . . . . . . . . 86 L C . 19875 1 498 . 1 1 86 86 LEU CA C 13 57.543 . . . . . . . . 86 L CA . 19875 1 499 . 1 1 86 86 LEU CB C 13 40.012 . . . . . . . . 86 L CB . 19875 1 500 . 1 1 86 86 LEU N N 15 121.987 . . . . . . . . 86 L N . 19875 1 501 . 1 1 87 87 HIS H H 1 8.833 . . . . . . . . 87 H HN . 19875 1 502 . 1 1 87 87 HIS HA H 1 4.112 . . . . . . . . 87 H HA . 19875 1 503 . 1 1 87 87 HIS C C 13 176.153 . . . . . . . . 87 H C . 19875 1 504 . 1 1 87 87 HIS CA C 13 58.923 . . . . . . . . 87 H CA . 19875 1 505 . 1 1 87 87 HIS CB C 13 28.605 . . . . . . . . 87 H CB . 19875 1 506 . 1 1 87 87 HIS N N 15 118.221 . . . . . . . . 87 H N . 19875 1 507 . 1 1 88 88 ARG H H 1 8.107 . . . . . . . . 88 R HN . 19875 1 508 . 1 1 88 88 ARG HA H 1 3.773 . . . . . . . . 88 R HA . 19875 1 509 . 1 1 88 88 ARG C C 13 178.311 . . . . . . . . 88 R C . 19875 1 510 . 1 1 88 88 ARG CA C 13 59.500 . . . . . . . . 88 R CA . 19875 1 511 . 1 1 88 88 ARG CB C 13 27.596 . . . . . . . . 88 R CB . 19875 1 512 . 1 1 88 88 ARG N N 15 116.924 . . . . . . . . 88 R N . 19875 1 513 . 1 1 89 89 ALA H H 1 7.539 . . . . . . . . 89 A HN . 19875 1 514 . 1 1 89 89 ALA HA H 1 3.939 . . . . . . . . 89 A HA . 19875 1 515 . 1 1 89 89 ALA C C 13 179.087 . . . . . . . . 89 A C . 19875 1 516 . 1 1 89 89 ALA CA C 13 54.150 . . . . . . . . 89 A CA . 19875 1 517 . 1 1 89 89 ALA CB C 13 17.485 . . . . . . . . 89 A CB . 19875 1 518 . 1 1 89 89 ALA N N 15 120.454 . . . . . . . . 89 A N . 19875 1 519 . 1 1 90 90 ALA H H 1 8.173 . . . . . . . . 90 A HN . 19875 1 520 . 1 1 90 90 ALA HA H 1 4.089 . . . . . . . . 90 A HA . 19875 1 521 . 1 1 90 90 ALA C C 13 179.250 . . . . . . . . 90 A C . 19875 1 522 . 1 1 90 90 ALA CA C 13 54.111 . . . . . . . . 90 A CA . 19875 1 523 . 1 1 90 90 ALA CB C 13 18.551 . . . . . . . . 90 A CB . 19875 1 524 . 1 1 90 90 ALA N N 15 119.764 . . . . . . . . 90 A N . 19875 1 525 . 1 1 91 91 ILE H H 1 7.612 . . . . . . . . 91 I HN . 19875 1 526 . 1 1 91 91 ILE HA H 1 3.910 . . . . . . . . 91 I HA . 19875 1 527 . 1 1 91 91 ILE C C 13 177.629 . . . . . . . . 91 I C . 19875 1 528 . 1 1 91 91 ILE CA C 13 62.832 . . . . . . . . 91 I CA . 19875 1 529 . 1 1 91 91 ILE CB C 13 37.817 . . . . . . . . 91 I CB . 19875 1 530 . 1 1 91 91 ILE N N 15 117.709 . . . . . . . . 91 I N . 19875 1 531 . 1 1 92 92 GLN H H 1 7.814 . . . . . . . . 92 Q HN . 19875 1 532 . 1 1 92 92 GLN HA H 1 4.115 . . . . . . . . 92 Q HA . 19875 1 533 . 1 1 92 92 GLN C C 13 177.345 . . . . . . . . 92 Q C . 19875 1 534 . 1 1 92 92 GLN CA C 13 57.658 . . . . . . . . 92 Q CA . 19875 1 535 . 1 1 92 92 GLN CB C 13 28.487 . . . . . . . . 92 Q CB . 19875 1 536 . 1 1 92 92 GLN N N 15 120.484 . . . . . . . . 92 Q N . 19875 1 537 . 1 1 93 93 LEU H H 1 7.819 . . . . . . . . 93 L HN . 19875 1 538 . 1 1 93 93 LEU HA H 1 4.220 . . . . . . . . 93 L HA . 19875 1 539 . 1 1 93 93 LEU C C 13 177.807 . . . . . . . . 93 L C . 19875 1 540 . 1 1 93 93 LEU CA C 13 55.911 . . . . . . . . 93 L CA . 19875 1 541 . 1 1 93 93 LEU CB C 13 42.375 . . . . . . . . 93 L CB . 19875 1 542 . 1 1 93 93 LEU N N 15 119.719 . . . . . . . . 93 L N . 19875 1 543 . 1 1 94 94 GLU H H 1 7.817 . . . . . . . . 94 E HN . 19875 1 544 . 1 1 94 94 GLU HA H 1 4.141 . . . . . . . . 94 E HA . 19875 1 545 . 1 1 94 94 GLU C C 13 176.590 . . . . . . . . 94 E C . 19875 1 546 . 1 1 94 94 GLU CA C 13 56.992 . . . . . . . . 94 E CA . 19875 1 547 . 1 1 94 94 GLU CB C 13 29.465 . . . . . . . . 94 E CB . 19875 1 548 . 1 1 94 94 GLU N N 15 119.448 . . . . . . . . 94 E N . 19875 1 549 . 1 1 95 95 HIS H H 1 8.271 . . . . . . . . 95 H HN . 19875 1 550 . 1 1 95 95 HIS HA H 1 4.633 . . . . . . . . 95 H HA . 19875 1 551 . 1 1 95 95 HIS C C 13 174.489 . . . . . . . . 95 H C . 19875 1 552 . 1 1 95 95 HIS CA C 13 55.474 . . . . . . . . 95 H CA . 19875 1 553 . 1 1 95 95 HIS CB C 13 28.814 . . . . . . . . 95 H CB . 19875 1 554 . 1 1 95 95 HIS N N 15 118.240 . . . . . . . . 95 H N . 19875 1 555 . 1 1 96 96 HIS H H 1 8.436 . . . . . . . . 96 H HN . 19875 1 556 . 1 1 96 96 HIS HA H 1 4.636 . . . . . . . . 96 H HA . 19875 1 557 . 1 1 96 96 HIS C C 13 174.245 . . . . . . . . 96 H C . 19875 1 558 . 1 1 96 96 HIS CA C 13 55.638 . . . . . . . . 96 H CA . 19875 1 559 . 1 1 96 96 HIS CB C 13 28.979 . . . . . . . . 96 H CB . 19875 1 560 . 1 1 96 96 HIS N N 15 118.815 . . . . . . . . 96 H N . 19875 1 561 . 1 1 97 97 HIS H H 1 8.591 . . . . . . . . 97 H HN . 19875 1 562 . 1 1 97 97 HIS HA H 1 4.677 . . . . . . . . 97 H HA . 19875 1 563 . 1 1 97 97 HIS C C 13 174.218 . . . . . . . . 97 H C . 19875 1 564 . 1 1 97 97 HIS CA C 13 55.545 . . . . . . . . 97 H CA . 19875 1 565 . 1 1 97 97 HIS CB C 13 29.126 . . . . . . . . 97 H CB . 19875 1 566 . 1 1 97 97 HIS N N 15 119.516 . . . . . . . . 97 H N . 19875 1 567 . 1 1 98 98 HIS H H 1 8.690 . . . . . . . . 98 H HN . 19875 1 568 . 1 1 98 98 HIS HA H 1 4.669 . . . . . . . . 98 H HA . 19875 1 569 . 1 1 98 98 HIS C C 13 173.992 . . . . . . . . 98 H C . 19875 1 570 . 1 1 98 98 HIS CA C 13 55.696 . . . . . . . . 98 H CA . 19875 1 571 . 1 1 98 98 HIS CB C 13 29.366 . . . . . . . . 98 H CB . 19875 1 572 . 1 1 98 98 HIS N N 15 120.384 . . . . . . . . 98 H N . 19875 1 573 . 1 1 99 99 HIS H H 1 8.620 . . . . . . . . 99 H HN . 19875 1 574 . 1 1 99 99 HIS HA H 1 4.628 . . . . . . . . 99 H HA . 19875 1 575 . 1 1 99 99 HIS C C 13 173.538 . . . . . . . . 99 H C . 19875 1 576 . 1 1 99 99 HIS CA C 13 55.711 . . . . . . . . 99 H CA . 19875 1 577 . 1 1 99 99 HIS CB C 13 29.393 . . . . . . . . 99 H CB . 19875 1 578 . 1 1 99 99 HIS N N 15 120.617 . . . . . . . . 99 H N . 19875 1 579 . 1 1 100 100 HIS H H 1 8.392 . . . . . . . . 100 H HN . 19875 1 580 . 1 1 100 100 HIS HA H 1 4.448 . . . . . . . . 100 H HA . 19875 1 581 . 1 1 100 100 HIS C C 13 178.848 . . . . . . . . 100 H C . 19875 1 582 . 1 1 100 100 HIS CA C 13 57.465 . . . . . . . . 100 H CA . 19875 1 583 . 1 1 100 100 HIS CB C 13 29.817 . . . . . . . . 100 H CB . 19875 1 584 . 1 1 100 100 HIS N N 15 125.550 . . . . . . . . 100 H N . 19875 1 stop_ save_