data_27545 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27545 _Entry.Title ; Pongo abelii ribonuclease 3 backbone assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-13 _Entry.Accession_date 2018-07-13 _Entry.Last_release_date 2018-07-13 _Entry.Original_release_date 2018-07-13 _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 'Backbone atom chemical shifts of the ribonuclease 3 from Pongo abelii' _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 David Bernard . N. . . 27545 2 Nicolas Doucet . . . . 27545 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut National de la Recherche Scientifique - Institut Armand-Frappier' . 27545 2 . PROTEO . 27545 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27545 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 248 27545 '15N chemical shifts' 118 27545 '1H chemical shifts' 120 27545 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 . . 2018-07-19 . original BMRB . 27545 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27542 'Macaca fascicularis ECP' 27545 BMRB 27544 'Pongo pygmaeus ECP' 27545 BMRB 27546 'Aotus trivirgatus EDN' 27545 EMBL PNJ36109.1 'Pongo abelii (Sumatran orangutan) RNASE3 isoform 1' 27545 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27545 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Pongo abelii ribonuclease 3 backbone assignment ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 David Bernard . N. . . 27545 1 2 Chitra Narayanan . . . . 27545 1 3 Khushboo Bafna . . . . 27545 1 4 Purva Bhojane . P. . . 27545 1 5 Myriam Letourneau . . . . 27545 1 6 Elizabeth Howell . E. . . 27545 1 7 Pratul Agarwal . K. . . 27545 1 8 Nicolas Doucet . . . . 27545 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27545 _Assembly.ID 1 _Assembly.Name 'Pongo abelii RNase 3' _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 15188 _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 'Pongo abelii RNase 3' 1 $PaRNase3 A . yes native no no . . . 27545 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PaRNase3 _Entity.Sf_category entity _Entity.Sf_framecode PaRNase3 _Entity.Entry_ID 27545 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PaRNase3 _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 ; KPRQFTRAQWFAIQHVSLNP PQCATAMRVINNYQRRCKDQ NTFLRTTFANVVNVCGNPNI TCPSNRSRNNCHHSGVQVPF IYCNLTTPSPQNISNCSYAN ITGRRFYIVACDNRDPRDSP QYPVVPVHLDTII ; _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 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Mature protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15188 _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 . yes UNP H2NKI8 . H2NKI8_PONAB . . . . . . . . . . . . . . 27545 1 . yes EMBL PNJ36109.1 . . . . . . . . . . . . . . . . 27545 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ribonuclease 27545 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 . LYS . 27545 1 2 . PRO . 27545 1 3 . ARG . 27545 1 4 . GLN . 27545 1 5 . PHE . 27545 1 6 . THR . 27545 1 7 . ARG . 27545 1 8 . ALA . 27545 1 9 . GLN . 27545 1 10 . TRP . 27545 1 11 . PHE . 27545 1 12 . ALA . 27545 1 13 . ILE . 27545 1 14 . GLN . 27545 1 15 . HIS . 27545 1 16 . VAL . 27545 1 17 . SER . 27545 1 18 . LEU . 27545 1 19 . ASN . 27545 1 20 . PRO . 27545 1 21 . PRO . 27545 1 22 . GLN . 27545 1 23 . CYS . 27545 1 24 . ALA . 27545 1 25 . THR . 27545 1 26 . ALA . 27545 1 27 . MET . 27545 1 28 . ARG . 27545 1 29 . VAL . 27545 1 30 . ILE . 27545 1 31 . ASN . 27545 1 32 . ASN . 27545 1 33 . TYR . 27545 1 34 . GLN . 27545 1 35 . ARG . 27545 1 36 . ARG . 27545 1 37 . CYS . 27545 1 38 . LYS . 27545 1 39 . ASP . 27545 1 40 . GLN . 27545 1 41 . ASN . 27545 1 42 . THR . 27545 1 43 . PHE . 27545 1 44 . LEU . 27545 1 45 . ARG . 27545 1 46 . THR . 27545 1 47 . THR . 27545 1 48 . PHE . 27545 1 49 . ALA . 27545 1 50 . ASN . 27545 1 51 . VAL . 27545 1 52 . VAL . 27545 1 53 . ASN . 27545 1 54 . VAL . 27545 1 55 . CYS . 27545 1 56 . GLY . 27545 1 57 . ASN . 27545 1 58 . PRO . 27545 1 59 . ASN . 27545 1 60 . ILE . 27545 1 61 . THR . 27545 1 62 . CYS . 27545 1 63 . PRO . 27545 1 64 . SER . 27545 1 65 . ASN . 27545 1 66 . ARG . 27545 1 67 . SER . 27545 1 68 . ARG . 27545 1 69 . ASN . 27545 1 70 . ASN . 27545 1 71 . CYS . 27545 1 72 . HIS . 27545 1 73 . HIS . 27545 1 74 . SER . 27545 1 75 . GLY . 27545 1 76 . VAL . 27545 1 77 . GLN . 27545 1 78 . VAL . 27545 1 79 . PRO . 27545 1 80 . PHE . 27545 1 81 . ILE . 27545 1 82 . TYR . 27545 1 83 . CYS . 27545 1 84 . ASN . 27545 1 85 . LEU . 27545 1 86 . THR . 27545 1 87 . THR . 27545 1 88 . PRO . 27545 1 89 . SER . 27545 1 90 . PRO . 27545 1 91 . GLN . 27545 1 92 . ASN . 27545 1 93 . ILE . 27545 1 94 . SER . 27545 1 95 . ASN . 27545 1 96 . CYS . 27545 1 97 . SER . 27545 1 98 . TYR . 27545 1 99 . ALA . 27545 1 100 . ASN . 27545 1 101 . ILE . 27545 1 102 . THR . 27545 1 103 . GLY . 27545 1 104 . ARG . 27545 1 105 . ARG . 27545 1 106 . PHE . 27545 1 107 . TYR . 27545 1 108 . ILE . 27545 1 109 . VAL . 27545 1 110 . ALA . 27545 1 111 . CYS . 27545 1 112 . ASP . 27545 1 113 . ASN . 27545 1 114 . ARG . 27545 1 115 . ASP . 27545 1 116 . PRO . 27545 1 117 . ARG . 27545 1 118 . ASP . 27545 1 119 . SER . 27545 1 120 . PRO . 27545 1 121 . GLN . 27545 1 122 . TYR . 27545 1 123 . PRO . 27545 1 124 . VAL . 27545 1 125 . VAL . 27545 1 126 . PRO . 27545 1 127 . VAL . 27545 1 128 . HIS . 27545 1 129 . LEU . 27545 1 130 . ASP . 27545 1 131 . THR . 27545 1 132 . ILE . 27545 1 133 . ILE . 27545 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 . LYS 1 1 27545 1 . PRO 2 2 27545 1 . ARG 3 3 27545 1 . GLN 4 4 27545 1 . PHE 5 5 27545 1 . THR 6 6 27545 1 . ARG 7 7 27545 1 . ALA 8 8 27545 1 . GLN 9 9 27545 1 . TRP 10 10 27545 1 . PHE 11 11 27545 1 . ALA 12 12 27545 1 . ILE 13 13 27545 1 . GLN 14 14 27545 1 . HIS 15 15 27545 1 . VAL 16 16 27545 1 . SER 17 17 27545 1 . LEU 18 18 27545 1 . ASN 19 19 27545 1 . PRO 20 20 27545 1 . PRO 21 21 27545 1 . GLN 22 22 27545 1 . CYS 23 23 27545 1 . ALA 24 24 27545 1 . THR 25 25 27545 1 . ALA 26 26 27545 1 . MET 27 27 27545 1 . ARG 28 28 27545 1 . VAL 29 29 27545 1 . ILE 30 30 27545 1 . ASN 31 31 27545 1 . ASN 32 32 27545 1 . TYR 33 33 27545 1 . GLN 34 34 27545 1 . ARG 35 35 27545 1 . ARG 36 36 27545 1 . CYS 37 37 27545 1 . LYS 38 38 27545 1 . ASP 39 39 27545 1 . GLN 40 40 27545 1 . ASN 41 41 27545 1 . THR 42 42 27545 1 . PHE 43 43 27545 1 . LEU 44 44 27545 1 . ARG 45 45 27545 1 . THR 46 46 27545 1 . THR 47 47 27545 1 . PHE 48 48 27545 1 . ALA 49 49 27545 1 . ASN 50 50 27545 1 . VAL 51 51 27545 1 . VAL 52 52 27545 1 . ASN 53 53 27545 1 . VAL 54 54 27545 1 . CYS 55 55 27545 1 . GLY 56 56 27545 1 . ASN 57 57 27545 1 . PRO 58 58 27545 1 . ASN 59 59 27545 1 . ILE 60 60 27545 1 . THR 61 61 27545 1 . CYS 62 62 27545 1 . PRO 63 63 27545 1 . SER 64 64 27545 1 . ASN 65 65 27545 1 . ARG 66 66 27545 1 . SER 67 67 27545 1 . ARG 68 68 27545 1 . ASN 69 69 27545 1 . ASN 70 70 27545 1 . CYS 71 71 27545 1 . HIS 72 72 27545 1 . HIS 73 73 27545 1 . SER 74 74 27545 1 . GLY 75 75 27545 1 . VAL 76 76 27545 1 . GLN 77 77 27545 1 . VAL 78 78 27545 1 . PRO 79 79 27545 1 . PHE 80 80 27545 1 . ILE 81 81 27545 1 . TYR 82 82 27545 1 . CYS 83 83 27545 1 . ASN 84 84 27545 1 . LEU 85 85 27545 1 . THR 86 86 27545 1 . THR 87 87 27545 1 . PRO 88 88 27545 1 . SER 89 89 27545 1 . PRO 90 90 27545 1 . GLN 91 91 27545 1 . ASN 92 92 27545 1 . ILE 93 93 27545 1 . SER 94 94 27545 1 . ASN 95 95 27545 1 . CYS 96 96 27545 1 . SER 97 97 27545 1 . TYR 98 98 27545 1 . ALA 99 99 27545 1 . ASN 100 100 27545 1 . ILE 101 101 27545 1 . THR 102 102 27545 1 . GLY 103 103 27545 1 . ARG 104 104 27545 1 . ARG 105 105 27545 1 . PHE 106 106 27545 1 . TYR 107 107 27545 1 . ILE 108 108 27545 1 . VAL 109 109 27545 1 . ALA 110 110 27545 1 . CYS 111 111 27545 1 . ASP 112 112 27545 1 . ASN 113 113 27545 1 . ARG 114 114 27545 1 . ASP 115 115 27545 1 . PRO 116 116 27545 1 . ARG 117 117 27545 1 . ASP 118 118 27545 1 . SER 119 119 27545 1 . PRO 120 120 27545 1 . GLN 121 121 27545 1 . TYR 122 122 27545 1 . PRO 123 123 27545 1 . VAL 124 124 27545 1 . VAL 125 125 27545 1 . PRO 126 126 27545 1 . VAL 127 127 27545 1 . HIS 128 128 27545 1 . LEU 129 129 27545 1 . ASP 130 130 27545 1 . THR 131 131 27545 1 . ILE 132 132 27545 1 . ILE 133 133 27545 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 27545 _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 $PaRNase3 . 9601 organism . 'Pongo abelii' 'Sumatran orangutan' . . Eukaryota Metazoa Pongo abelii . . . . . . . . . . . RNASE3 . 27545 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 27545 _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 $PaRNase3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . 'pJexpress 414' . . . 27545 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27545 _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 PaRNase3 '[U-99% 13C; U-99% 15N]' . . 1 $PaRNase3 . . 300 100 500 uM . . . . 27545 1 2 'sodium acetate' 'natural abundance' . . . . . . 15 . . mM . . . . 27545 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 27545 _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' 0.015 . M 27545 1 pH 5.0 . pH 27545 1 pressure 1 . atm 27545 1 temperature 298 . K 27545 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 27545 _Software.ID 1 _Software.Type . _Software.Name CcpNmr _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27545 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 27545 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 27545 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Magnet belongs to QANUC NMR facility' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 27545 _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 Agilent INOVA . 500 'Magnet belongs to QANUC NMR facility' . . 27545 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 27545 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27545 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27545 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27545 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 27545 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27545 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27545 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27545 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 27545 _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' . . . 27545 1 2 '3D HNCACB' . . . 27545 1 3 '3D CBCA(CO)NH' . . . 27545 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 $CcpNmr . . 27545 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 2 2 PRO CA C 13 62.9691 0.0462 . 1 . . . . . 2 PRO CA . 27545 1 2 . 1 1 2 2 PRO CB C 13 32.0394 0.0294 . 1 . . . . . 2 PRO CB . 27545 1 3 . 1 1 3 3 ARG H H 1 8.5751 0.0009 . 1 . . . . . 3 ARG H . 27545 1 4 . 1 1 3 3 ARG CA C 13 58.1183 0.0069 . 1 . . . . . 3 ARG CA . 27545 1 5 . 1 1 3 3 ARG CB C 13 30.2469 0.0529 . 1 . . . . . 3 ARG CB . 27545 1 6 . 1 1 3 3 ARG N N 15 123.2664 0.0397 . 1 . . . . . 3 ARG N . 27545 1 7 . 1 1 4 4 GLN H H 1 8.9452 0.0008 . 1 . . . . . 4 GLN H . 27545 1 8 . 1 1 4 4 GLN CA C 13 56.6241 0.0589 . 1 . . . . . 4 GLN CA . 27545 1 9 . 1 1 4 4 GLN CB C 13 28.0180 0.0028 . 1 . . . . . 4 GLN CB . 27545 1 10 . 1 1 4 4 GLN N N 15 117.5379 0.0396 . 1 . . . . . 4 GLN N . 27545 1 11 . 1 1 5 5 PHE H H 1 7.3968 0.0032 . 1 . . . . . 5 PHE H . 27545 1 12 . 1 1 5 5 PHE CA C 13 55.7410 0.0215 . 1 . . . . . 5 PHE CA . 27545 1 13 . 1 1 5 5 PHE CB C 13 42.3209 0.0430 . 1 . . . . . 5 PHE CB . 27545 1 14 . 1 1 5 5 PHE N N 15 119.3921 0.0354 . 1 . . . . . 5 PHE N . 27545 1 15 . 1 1 6 6 THR H H 1 8.8946 0.0015 . 1 . . . . . 6 THR H . 27545 1 16 . 1 1 6 6 THR CA C 13 60.8880 0.0380 . 1 . . . . . 6 THR CA . 27545 1 17 . 1 1 6 6 THR CB C 13 69.3564 0.0547 . 1 . . . . . 6 THR CB . 27545 1 18 . 1 1 6 6 THR N N 15 113.0694 0.0697 . 1 . . . . . 6 THR N . 27545 1 19 . 1 1 7 7 ARG H H 1 8.9776 0.0014 . 1 . . . . . 7 ARG H . 27545 1 20 . 1 1 7 7 ARG CA C 13 61.4173 0.0899 . 1 . . . . . 7 ARG CA . 27545 1 21 . 1 1 7 7 ARG CB C 13 30.8076 0.0141 . 1 . . . . . 7 ARG CB . 27545 1 22 . 1 1 7 7 ARG N N 15 120.5454 0.0375 . 1 . . . . . 7 ARG N . 27545 1 23 . 1 1 8 8 ALA H H 1 10.3332 0.0011 . 1 . . . . . 8 ALA H . 27545 1 24 . 1 1 8 8 ALA CA C 13 55.1786 0.0662 . 1 . . . . . 8 ALA CA . 27545 1 25 . 1 1 8 8 ALA CB C 13 19.0951 0.0367 . 1 . . . . . 8 ALA CB . 27545 1 26 . 1 1 8 8 ALA N N 15 126.1237 0.0190 . 1 . . . . . 8 ALA N . 27545 1 27 . 1 1 9 9 GLN H H 1 8.3526 0.0027 . 1 . . . . . 9 GLN H . 27545 1 28 . 1 1 9 9 GLN CA C 13 58.4775 0.0281 . 1 . . . . . 9 GLN CA . 27545 1 29 . 1 1 9 9 GLN CB C 13 28.6551 0.0497 . 1 . . . . . 9 GLN CB . 27545 1 30 . 1 1 9 9 GLN N N 15 118.4452 0.0498 . 1 . . . . . 9 GLN N . 27545 1 31 . 1 1 10 10 TRP H H 1 8.8204 0.0011 . 1 . . . . . 10 TRP H . 27545 1 32 . 1 1 10 10 TRP HE1 H 1 10.0837 . . 1 . . . . . 10 TRP HE1 . 27545 1 33 . 1 1 10 10 TRP CA C 13 58.1059 0.0438 . 1 . . . . . 10 TRP CA . 27545 1 34 . 1 1 10 10 TRP CB C 13 31.4211 0.0519 . 1 . . . . . 10 TRP CB . 27545 1 35 . 1 1 10 10 TRP N N 15 120.4515 0.0663 . 1 . . . . . 10 TRP N . 27545 1 36 . 1 1 10 10 TRP NE1 N 15 129.8968 . . 1 . . . . . 10 TRP NE1 . 27545 1 37 . 1 1 11 11 PHE H H 1 8.7934 0.0012 . 1 . . . . . 11 PHE H . 27545 1 38 . 1 1 11 11 PHE CA C 13 61.9846 0.0388 . 1 . . . . . 11 PHE CA . 27545 1 39 . 1 1 11 11 PHE CB C 13 38.9389 0.0823 . 1 . . . . . 11 PHE CB . 27545 1 40 . 1 1 11 11 PHE N N 15 121.7836 0.0176 . 1 . . . . . 11 PHE N . 27545 1 41 . 1 1 12 12 ALA H H 1 8.2965 0.0046 . 1 . . . . . 12 ALA H . 27545 1 42 . 1 1 12 12 ALA CA C 13 55.5062 0.0186 . 1 . . . . . 12 ALA CA . 27545 1 43 . 1 1 12 12 ALA CB C 13 18.0091 0.0470 . 1 . . . . . 12 ALA CB . 27545 1 44 . 1 1 12 12 ALA N N 15 122.1261 0.0703 . 1 . . . . . 12 ALA N . 27545 1 45 . 1 1 13 13 ILE H H 1 7.7394 0.0015 . 1 . . . . . 13 ILE H . 27545 1 46 . 1 1 13 13 ILE CA C 13 64.5885 0.0109 . 1 . . . . . 13 ILE CA . 27545 1 47 . 1 1 13 13 ILE CB C 13 38.5176 0.0364 . 1 . . . . . 13 ILE CB . 27545 1 48 . 1 1 13 13 ILE N N 15 117.8196 0.0560 . 1 . . . . . 13 ILE N . 27545 1 49 . 1 1 14 14 GLN H H 1 7.3887 0.0043 . 1 . . . . . 14 GLN H . 27545 1 50 . 1 1 14 14 GLN CA C 13 58.0688 0.0182 . 1 . . . . . 14 GLN CA . 27545 1 51 . 1 1 14 14 GLN CB C 13 30.6774 0.0391 . 1 . . . . . 14 GLN CB . 27545 1 52 . 1 1 14 14 GLN N N 15 112.7823 0.0544 . 1 . . . . . 14 GLN N . 27545 1 53 . 1 1 15 15 HIS H H 1 7.7101 0.0016 . 1 . . . . . 15 HIS H . 27545 1 54 . 1 1 15 15 HIS CA C 13 54.8452 0.0201 . 1 . . . . . 15 HIS CA . 27545 1 55 . 1 1 15 15 HIS CB C 13 30.8830 0.0259 . 1 . . . . . 15 HIS CB . 27545 1 56 . 1 1 15 15 HIS N N 15 106.0019 0.0668 . 1 . . . . . 15 HIS N . 27545 1 57 . 1 1 16 16 VAL H H 1 8.2708 0.0021 . 1 . . . . . 16 VAL H . 27545 1 58 . 1 1 16 16 VAL CA C 13 62.4553 0.0529 . 1 . . . . . 16 VAL CA . 27545 1 59 . 1 1 16 16 VAL CB C 13 32.6145 0.0132 . 1 . . . . . 16 VAL CB . 27545 1 60 . 1 1 16 16 VAL N N 15 120.9009 0.0337 . 1 . . . . . 16 VAL N . 27545 1 61 . 1 1 17 17 SER H H 1 8.3587 0.0016 . 1 . . . . . 17 SER H . 27545 1 62 . 1 1 17 17 SER CA C 13 57.4082 0.0066 . 1 . . . . . 17 SER CA . 27545 1 63 . 1 1 17 17 SER CB C 13 64.3262 0.0139 . 1 . . . . . 17 SER CB . 27545 1 64 . 1 1 17 17 SER N N 15 121.2607 0.0473 . 1 . . . . . 17 SER N . 27545 1 65 . 1 1 18 18 LEU H H 1 8.5837 0.0012 . 1 . . . . . 18 LEU H . 27545 1 66 . 1 1 18 18 LEU CA C 13 57.7855 0.0970 . 1 . . . . . 18 LEU CA . 27545 1 67 . 1 1 18 18 LEU CB C 13 42.7122 0.0208 . 1 . . . . . 18 LEU CB . 27545 1 68 . 1 1 18 18 LEU N N 15 128.1360 0.0137 . 1 . . . . . 18 LEU N . 27545 1 69 . 1 1 19 19 ASN H H 1 8.1836 0.0017 . 1 . . . . . 19 ASN H . 27545 1 70 . 1 1 19 19 ASN HD21 H 1 6.9163 0.0052 . 1 . . . . . 19 ASN HD21 . 27545 1 71 . 1 1 19 19 ASN HD22 H 1 7.6196 0.0016 . 1 . . . . . 19 ASN HD22 . 27545 1 72 . 1 1 19 19 ASN CA C 13 51.0117 0.0823 . 1 . . . . . 19 ASN CA . 27545 1 73 . 1 1 19 19 ASN CB C 13 39.0687 0.0409 . 1 . . . . . 19 ASN CB . 27545 1 74 . 1 1 19 19 ASN N N 15 115.6625 0.0443 . 1 . . . . . 19 ASN N . 27545 1 75 . 1 1 19 19 ASN ND2 N 15 113.6699 0.1965 . 1 . . . . . 19 ASN ND2 . 27545 1 76 . 1 1 21 21 PRO CA C 13 62.0317 0.0249 . 1 . . . . . 21 PRO CA . 27545 1 77 . 1 1 21 21 PRO CB C 13 31.8491 0.0087 . 1 . . . . . 21 PRO CB . 27545 1 78 . 1 1 22 22 GLN H H 1 8.0721 0.0007 . 1 . . . . . 22 GLN H . 27545 1 79 . 1 1 22 22 GLN CA C 13 55.4699 0.0280 . 1 . . . . . 22 GLN CA . 27545 1 80 . 1 1 22 22 GLN CB C 13 29.3128 0.0576 . 1 . . . . . 22 GLN CB . 27545 1 81 . 1 1 22 22 GLN N N 15 116.0703 0.0465 . 1 . . . . . 22 GLN N . 27545 1 82 . 1 1 23 23 CYS H H 1 9.4396 0.0010 . 1 . . . . . 23 CYS H . 27545 1 83 . 1 1 23 23 CYS CA C 13 61.5492 0.0516 . 1 . . . . . 23 CYS CA . 27545 1 84 . 1 1 23 23 CYS CB C 13 41.1870 0.0957 . 1 . . . . . 23 CYS CB . 27545 1 85 . 1 1 23 23 CYS N N 15 120.7877 0.0291 . 1 . . . . . 23 CYS N . 27545 1 86 . 1 1 24 24 ALA H H 1 9.1995 0.0020 . 1 . . . . . 24 ALA H . 27545 1 87 . 1 1 24 24 ALA CA C 13 56.3844 0.0174 . 1 . . . . . 24 ALA CA . 27545 1 88 . 1 1 24 24 ALA CB C 13 18.3788 0.0475 . 1 . . . . . 24 ALA CB . 27545 1 89 . 1 1 24 24 ALA N N 15 119.2317 0.0291 . 1 . . . . . 24 ALA N . 27545 1 90 . 1 1 25 25 THR H H 1 7.2203 0.0022 . 1 . . . . . 25 THR H . 27545 1 91 . 1 1 25 25 THR CA C 13 64.8752 0.0265 . 1 . . . . . 25 THR CA . 27545 1 92 . 1 1 25 25 THR CB C 13 68.8910 0.0525 . 1 . . . . . 25 THR CB . 27545 1 93 . 1 1 25 25 THR N N 15 110.3506 0.0516 . 1 . . . . . 25 THR N . 27545 1 94 . 1 1 26 26 ALA H H 1 8.4372 0.0030 . 1 . . . . . 26 ALA H . 27545 1 95 . 1 1 26 26 ALA CA C 13 54.9061 0.0330 . 1 . . . . . 26 ALA CA . 27545 1 96 . 1 1 26 26 ALA CB C 13 19.3467 0.0490 . 1 . . . . . 26 ALA CB . 27545 1 97 . 1 1 26 26 ALA N N 15 125.3277 0.0799 . 1 . . . . . 26 ALA N . 27545 1 98 . 1 1 27 27 MET H H 1 8.5504 0.0015 . 1 . . . . . 27 MET H . 27545 1 99 . 1 1 27 27 MET CA C 13 54.3053 0.0707 . 1 . . . . . 27 MET CA . 27545 1 100 . 1 1 27 27 MET CB C 13 29.1931 0.0140 . 1 . . . . . 27 MET CB . 27545 1 101 . 1 1 27 27 MET N N 15 111.0956 0.0800 . 1 . . . . . 27 MET N . 27545 1 102 . 1 1 28 28 ARG H H 1 7.2100 0.0017 . 1 . . . . . 28 ARG H . 27545 1 103 . 1 1 28 28 ARG CA C 13 59.7951 0.0349 . 1 . . . . . 28 ARG CA . 27545 1 104 . 1 1 28 28 ARG CB C 13 29.9726 0.0864 . 1 . . . . . 28 ARG CB . 27545 1 105 . 1 1 28 28 ARG N N 15 119.6112 0.0249 . 1 . . . . . 28 ARG N . 27545 1 106 . 1 1 29 29 VAL H H 1 7.1575 0.0022 . 1 . . . . . 29 VAL H . 27545 1 107 . 1 1 29 29 VAL CA C 13 65.9026 0.0343 . 1 . . . . . 29 VAL CA . 27545 1 108 . 1 1 29 29 VAL CB C 13 32.3141 0.0351 . 1 . . . . . 29 VAL CB . 27545 1 109 . 1 1 29 29 VAL N N 15 116.0188 0.0382 . 1 . . . . . 29 VAL N . 27545 1 110 . 1 1 30 30 ILE H H 1 6.7674 0.0012 . 1 . . . . . 30 ILE H . 27545 1 111 . 1 1 30 30 ILE CA C 13 65.2995 0.0524 . 1 . . . . . 30 ILE CA . 27545 1 112 . 1 1 30 30 ILE CB C 13 39.8077 0.0291 . 1 . . . . . 30 ILE CB . 27545 1 113 . 1 1 30 30 ILE N N 15 118.3732 0.0645 . 1 . . . . . 30 ILE N . 27545 1 114 . 1 1 31 31 ASN H H 1 8.9628 0.0050 . 1 . . . . . 31 ASN H . 27545 1 115 . 1 1 31 31 ASN CA C 13 55.0454 0.0909 . 1 . . . . . 31 ASN CA . 27545 1 116 . 1 1 31 31 ASN CB C 13 37.8746 0.0538 . 1 . . . . . 31 ASN CB . 27545 1 117 . 1 1 31 31 ASN N N 15 119.3901 0.0548 . 1 . . . . . 31 ASN N . 27545 1 118 . 1 1 32 32 ASN H H 1 8.3491 0.0011 . 1 . . . . . 32 ASN H . 27545 1 119 . 1 1 32 32 ASN CA C 13 55.8998 0.0141 . 1 . . . . . 32 ASN CA . 27545 1 120 . 1 1 32 32 ASN CB C 13 38.4419 0.0195 . 1 . . . . . 32 ASN CB . 27545 1 121 . 1 1 32 32 ASN N N 15 118.3535 0.0879 . 1 . . . . . 32 ASN N . 27545 1 122 . 1 1 33 33 TYR H H 1 7.6722 0.0016 . 1 . . . . . 33 TYR H . 27545 1 123 . 1 1 33 33 TYR CA C 13 60.7735 0.0070 . 1 . . . . . 33 TYR CA . 27545 1 124 . 1 1 33 33 TYR CB C 13 39.1169 0.0459 . 1 . . . . . 33 TYR CB . 27545 1 125 . 1 1 33 33 TYR N N 15 116.6713 0.0411 . 1 . . . . . 33 TYR N . 27545 1 126 . 1 1 34 34 GLN H H 1 8.0520 0.0011 . 1 . . . . . 34 GLN H . 27545 1 127 . 1 1 34 34 GLN CA C 13 55.8848 0.0010 . 1 . . . . . 34 GLN CA . 27545 1 128 . 1 1 34 34 GLN CB C 13 30.2954 0.0491 . 1 . . . . . 34 GLN CB . 27545 1 129 . 1 1 34 34 GLN N N 15 114.8855 0.0316 . 1 . . . . . 34 GLN N . 27545 1 130 . 1 1 35 35 ARG H H 1 8.3608 0.0006 . 1 . . . . . 35 ARG H . 27545 1 131 . 1 1 35 35 ARG CA C 13 57.3125 0.0342 . 1 . . . . . 35 ARG CA . 27545 1 132 . 1 1 35 35 ARG CB C 13 27.6005 0.1316 . 1 . . . . . 35 ARG CB . 27545 1 133 . 1 1 35 35 ARG N N 15 115.6307 0.0286 . 1 . . . . . 35 ARG N . 27545 1 134 . 1 1 36 36 ARG H H 1 7.8401 0.0037 . 1 . . . . . 36 ARG H . 27545 1 135 . 1 1 36 36 ARG CA C 13 55.0721 0.0138 . 1 . . . . . 36 ARG CA . 27545 1 136 . 1 1 36 36 ARG CB C 13 32.7537 0.0480 . 1 . . . . . 36 ARG CB . 27545 1 137 . 1 1 36 36 ARG N N 15 115.5412 0.0549 . 1 . . . . . 36 ARG N . 27545 1 138 . 1 1 37 37 CYS H H 1 9.0399 0.0026 . 1 . . . . . 37 CYS H . 27545 1 139 . 1 1 37 37 CYS CA C 13 54.8055 0.1242 . 1 . . . . . 37 CYS CA . 27545 1 140 . 1 1 37 37 CYS CB C 13 40.7854 0.0303 . 1 . . . . . 37 CYS CB . 27545 1 141 . 1 1 37 37 CYS N N 15 118.9840 0.0862 . 1 . . . . . 37 CYS N . 27545 1 142 . 1 1 38 38 LYS H H 1 8.9182 0.0061 . 1 . . . . . 38 LYS H . 27545 1 143 . 1 1 38 38 LYS CA C 13 57.2200 0.0282 . 1 . . . . . 38 LYS CA . 27545 1 144 . 1 1 38 38 LYS CB C 13 32.9973 0.0272 . 1 . . . . . 38 LYS CB . 27545 1 145 . 1 1 38 38 LYS N N 15 126.6287 0.0222 . 1 . . . . . 38 LYS N . 27545 1 146 . 1 1 39 39 ASP H H 1 8.9406 0.0037 . 1 . . . . . 39 ASP H . 27545 1 147 . 1 1 39 39 ASP CA C 13 57.3104 0.0445 . 1 . . . . . 39 ASP CA . 27545 1 148 . 1 1 39 39 ASP CB C 13 40.4062 0.0468 . 1 . . . . . 39 ASP CB . 27545 1 149 . 1 1 39 39 ASP N N 15 126.6006 0.0161 . 1 . . . . . 39 ASP N . 27545 1 150 . 1 1 40 40 GLN H H 1 7.8204 0.0032 . 1 . . . . . 40 GLN H . 27545 1 151 . 1 1 40 40 GLN CA C 13 54.3921 0.0072 . 1 . . . . . 40 GLN CA . 27545 1 152 . 1 1 40 40 GLN CB C 13 31.4553 0.0788 . 1 . . . . . 40 GLN CB . 27545 1 153 . 1 1 40 40 GLN N N 15 114.6126 0.1003 . 1 . . . . . 40 GLN N . 27545 1 154 . 1 1 41 41 ASN H H 1 8.3402 0.0029 . 1 . . . . . 41 ASN H . 27545 1 155 . 1 1 41 41 ASN CA C 13 54.7618 0.0549 . 1 . . . . . 41 ASN CA . 27545 1 156 . 1 1 41 41 ASN CB C 13 44.1476 0.0236 . 1 . . . . . 41 ASN CB . 27545 1 157 . 1 1 41 41 ASN N N 15 116.2154 0.0437 . 1 . . . . . 41 ASN N . 27545 1 158 . 1 1 42 42 THR H H 1 7.5661 0.0037 . 1 . . . . . 42 THR H . 27545 1 159 . 1 1 42 42 THR CA C 13 62.0799 0.0596 . 1 . . . . . 42 THR CA . 27545 1 160 . 1 1 42 42 THR CB C 13 70.0185 0.0282 . 1 . . . . . 42 THR CB . 27545 1 161 . 1 1 42 42 THR N N 15 120.9494 0.0467 . 1 . . . . . 42 THR N . 27545 1 162 . 1 1 43 43 PHE H H 1 9.7800 0.0042 . 1 . . . . . 43 PHE H . 27545 1 163 . 1 1 43 43 PHE CA C 13 57.3680 0.0381 . 1 . . . . . 43 PHE CA . 27545 1 164 . 1 1 43 43 PHE CB C 13 41.1457 0.0381 . 1 . . . . . 43 PHE CB . 27545 1 165 . 1 1 43 43 PHE N N 15 125.3861 0.0363 . 1 . . . . . 43 PHE N . 27545 1 166 . 1 1 44 44 LEU H H 1 9.2054 0.0013 . 1 . . . . . 44 LEU H . 27545 1 167 . 1 1 44 44 LEU CA C 13 53.6192 0.0259 . 1 . . . . . 44 LEU CA . 27545 1 168 . 1 1 44 44 LEU CB C 13 43.6131 0.0410 . 1 . . . . . 44 LEU CB . 27545 1 169 . 1 1 44 44 LEU N N 15 122.5041 0.0286 . 1 . . . . . 44 LEU N . 27545 1 170 . 1 1 45 45 ARG H H 1 8.7068 0.0023 . 1 . . . . . 45 ARG H . 27545 1 171 . 1 1 45 45 ARG CA C 13 54.2135 0.0677 . 1 . . . . . 45 ARG CA . 27545 1 172 . 1 1 45 45 ARG CB C 13 27.5736 0.0411 . 1 . . . . . 45 ARG CB . 27545 1 173 . 1 1 45 45 ARG N N 15 125.2980 0.0338 . 1 . . . . . 45 ARG N . 27545 1 174 . 1 1 46 46 THR H H 1 7.5210 0.0009 . 1 . . . . . 46 THR H . 27545 1 175 . 1 1 46 46 THR CA C 13 59.0903 0.0139 . 1 . . . . . 46 THR CA . 27545 1 176 . 1 1 46 46 THR CB C 13 68.6467 0.0617 . 1 . . . . . 46 THR CB . 27545 1 177 . 1 1 46 46 THR N N 15 118.7955 0.0475 . 1 . . . . . 46 THR N . 27545 1 178 . 1 1 47 47 THR H H 1 8.0657 0.0017 . 1 . . . . . 47 THR H . 27545 1 179 . 1 1 47 47 THR CA C 13 59.1065 0.0182 . 1 . . . . . 47 THR CA . 27545 1 180 . 1 1 47 47 THR CB C 13 71.5973 0.0148 . 1 . . . . . 47 THR CB . 27545 1 181 . 1 1 47 47 THR N N 15 108.3394 0.0620 . 1 . . . . . 47 THR N . 27545 1 182 . 1 1 48 48 PHE H H 1 9.5318 0.0016 . 1 . . . . . 48 PHE H . 27545 1 183 . 1 1 48 48 PHE CA C 13 62.9919 0.0220 . 1 . . . . . 48 PHE CA . 27545 1 184 . 1 1 48 48 PHE CB C 13 39.3055 0.0083 . 1 . . . . . 48 PHE CB . 27545 1 185 . 1 1 48 48 PHE N N 15 123.9118 0.0206 . 1 . . . . . 48 PHE N . 27545 1 186 . 1 1 49 49 ALA H H 1 8.7456 0.0016 . 1 . . . . . 49 ALA H . 27545 1 187 . 1 1 49 49 ALA CA C 13 55.3405 0.0763 . 1 . . . . . 49 ALA CA . 27545 1 188 . 1 1 49 49 ALA CB C 13 18.4380 0.0967 . 1 . . . . . 49 ALA CB . 27545 1 189 . 1 1 49 49 ALA N N 15 118.8144 0.0525 . 1 . . . . . 49 ALA N . 27545 1 190 . 1 1 50 50 ASN H H 1 7.7490 0.0021 . 1 . . . . . 50 ASN H . 27545 1 191 . 1 1 50 50 ASN CA C 13 56.2578 0.0352 . 1 . . . . . 50 ASN CA . 27545 1 192 . 1 1 50 50 ASN CB C 13 37.9886 0.0412 . 1 . . . . . 50 ASN CB . 27545 1 193 . 1 1 50 50 ASN N N 15 116.9154 0.1492 . 1 . . . . . 50 ASN N . 27545 1 194 . 1 1 51 51 VAL H H 1 7.6346 0.0016 . 1 . . . . . 51 VAL H . 27545 1 195 . 1 1 51 51 VAL CA C 13 65.2886 0.0187 . 1 . . . . . 51 VAL CA . 27545 1 196 . 1 1 51 51 VAL CB C 13 31.1720 0.0238 . 1 . . . . . 51 VAL CB . 27545 1 197 . 1 1 51 51 VAL N N 15 121.8266 0.0117 . 1 . . . . . 51 VAL N . 27545 1 198 . 1 1 52 52 VAL H H 1 8.0536 0.0015 . 1 . . . . . 52 VAL H . 27545 1 199 . 1 1 52 52 VAL CA C 13 67.3450 0.0232 . 1 . . . . . 52 VAL CA . 27545 1 200 . 1 1 52 52 VAL CB C 13 30.7575 0.0876 . 1 . . . . . 52 VAL CB . 27545 1 201 . 1 1 52 52 VAL N N 15 119.3287 0.0354 . 1 . . . . . 52 VAL N . 27545 1 202 . 1 1 53 53 ASN H H 1 7.5406 0.0018 . 1 . . . . . 53 ASN H . 27545 1 203 . 1 1 53 53 ASN CA C 13 56.5372 0.0119 . 1 . . . . . 53 ASN CA . 27545 1 204 . 1 1 53 53 ASN CB C 13 38.1165 0.0188 . 1 . . . . . 53 ASN CB . 27545 1 205 . 1 1 53 53 ASN N N 15 117.5893 0.0700 . 1 . . . . . 53 ASN N . 27545 1 206 . 1 1 54 54 VAL H H 1 7.5187 0.0015 . 1 . . . . . 54 VAL H . 27545 1 207 . 1 1 54 54 VAL CA C 13 66.1751 0.0060 . 1 . . . . . 54 VAL CA . 27545 1 208 . 1 1 54 54 VAL CB C 13 30.7314 0.0175 . 1 . . . . . 54 VAL CB . 27545 1 209 . 1 1 54 54 VAL N N 15 123.7489 0.0496 . 1 . . . . . 54 VAL N . 27545 1 210 . 1 1 55 55 CYS H H 1 7.5908 0.0016 . 1 . . . . . 55 CYS H . 27545 1 211 . 1 1 55 55 CYS CA C 13 55.5376 0.0094 . 1 . . . . . 55 CYS CA . 27545 1 212 . 1 1 55 55 CYS CB C 13 38.4975 0.0361 . 1 . . . . . 55 CYS CB . 27545 1 213 . 1 1 55 55 CYS N N 15 116.2245 0.0484 . 1 . . . . . 55 CYS N . 27545 1 214 . 1 1 56 56 GLY H H 1 7.4417 0.0022 . 1 . . . . . 56 GLY H . 27545 1 215 . 1 1 56 56 GLY CA C 13 44.9460 0.0104 . 1 . . . . . 56 GLY CA . 27545 1 216 . 1 1 56 56 GLY N N 15 104.3472 0.0916 . 1 . . . . . 56 GLY N . 27545 1 217 . 1 1 57 57 ASN H H 1 7.8762 0.0013 . 1 . . . . . 57 ASN H . 27545 1 218 . 1 1 57 57 ASN CA C 13 52.0601 . . 1 . . . . . 57 ASN CA . 27545 1 219 . 1 1 57 57 ASN CB C 13 35.5655 . . 1 . . . . . 57 ASN CB . 27545 1 220 . 1 1 57 57 ASN N N 15 121.9171 0.0257 . 1 . . . . . 57 ASN N . 27545 1 221 . 1 1 58 58 PRO CA C 13 64.7298 0.0147 . 1 . . . . . 58 PRO CA . 27545 1 222 . 1 1 58 58 PRO CB C 13 32.2050 0.0384 . 1 . . . . . 58 PRO CB . 27545 1 223 . 1 1 59 59 ASN H H 1 8.4386 0.0023 . 1 . . . . . 59 ASN H . 27545 1 224 . 1 1 59 59 ASN CA C 13 54.1767 0.0299 . 1 . . . . . 59 ASN CA . 27545 1 225 . 1 1 59 59 ASN CB C 13 37.9189 0.0491 . 1 . . . . . 59 ASN CB . 27545 1 226 . 1 1 59 59 ASN N N 15 120.7801 0.0357 . 1 . . . . . 59 ASN N . 27545 1 227 . 1 1 60 60 ILE H H 1 8.4997 0.0014 . 1 . . . . . 60 ILE H . 27545 1 228 . 1 1 60 60 ILE CA C 13 59.0731 0.0125 . 1 . . . . . 60 ILE CA . 27545 1 229 . 1 1 60 60 ILE CB C 13 43.3077 0.0689 . 1 . . . . . 60 ILE CB . 27545 1 230 . 1 1 60 60 ILE N N 15 117.8058 0.0604 . 1 . . . . . 60 ILE N . 27545 1 231 . 1 1 61 61 THR H H 1 8.1327 0.0014 . 1 . . . . . 61 THR H . 27545 1 232 . 1 1 61 61 THR CA C 13 63.6093 0.0258 . 1 . . . . . 61 THR CA . 27545 1 233 . 1 1 61 61 THR CB C 13 69.8005 0.0083 . 1 . . . . . 61 THR CB . 27545 1 234 . 1 1 61 61 THR N N 15 116.3067 0.0473 . 1 . . . . . 61 THR N . 27545 1 235 . 1 1 62 62 CYS H H 1 8.5480 0.0029 . 1 . . . . . 62 CYS H . 27545 1 236 . 1 1 62 62 CYS CA C 13 52.3193 . . 1 . . . . . 62 CYS CA . 27545 1 237 . 1 1 62 62 CYS CB C 13 41.2486 . . 1 . . . . . 62 CYS CB . 27545 1 238 . 1 1 62 62 CYS N N 15 127.2555 0.0450 . 1 . . . . . 62 CYS N . 27545 1 239 . 1 1 63 63 PRO CA C 13 65.3946 0.0210 . 1 . . . . . 63 PRO CA . 27545 1 240 . 1 1 63 63 PRO CB C 13 31.6940 0.0414 . 1 . . . . . 63 PRO CB . 27545 1 241 . 1 1 64 64 SER H H 1 9.3998 0.0036 . 1 . . . . . 64 SER H . 27545 1 242 . 1 1 64 64 SER CA C 13 59.7471 0.0101 . 1 . . . . . 64 SER CA . 27545 1 243 . 1 1 64 64 SER CB C 13 63.2218 0.0756 . 1 . . . . . 64 SER CB . 27545 1 244 . 1 1 64 64 SER N N 15 111.4467 0.0494 . 1 . . . . . 64 SER N . 27545 1 245 . 1 1 65 65 ASN H H 1 7.3647 0.0017 . 1 . . . . . 65 ASN H . 27545 1 246 . 1 1 65 65 ASN CA C 13 53.0254 0.0292 . 1 . . . . . 65 ASN CA . 27545 1 247 . 1 1 65 65 ASN CB C 13 38.0350 0.0297 . 1 . . . . . 65 ASN CB . 27545 1 248 . 1 1 65 65 ASN N N 15 119.0487 0.0511 . 1 . . . . . 65 ASN N . 27545 1 249 . 1 1 66 66 ARG H H 1 8.6839 0.0011 . 1 . . . . . 66 ARG H . 27545 1 250 . 1 1 66 66 ARG CA C 13 58.2756 0.1225 . 1 . . . . . 66 ARG CA . 27545 1 251 . 1 1 66 66 ARG CB C 13 29.2451 0.0516 . 1 . . . . . 66 ARG CB . 27545 1 252 . 1 1 66 66 ARG N N 15 120.7819 0.0344 . 1 . . . . . 66 ARG N . 27545 1 253 . 1 1 67 67 SER H H 1 7.9704 0.0025 . 1 . . . . . 67 SER H . 27545 1 254 . 1 1 67 67 SER CA C 13 59.5246 0.0119 . 1 . . . . . 67 SER CA . 27545 1 255 . 1 1 67 67 SER CB C 13 63.4688 0.0491 . 1 . . . . . 67 SER CB . 27545 1 256 . 1 1 67 67 SER N N 15 113.6120 0.0590 . 1 . . . . . 67 SER N . 27545 1 257 . 1 1 68 68 ARG H H 1 8.3244 0.0012 . 1 . . . . . 68 ARG H . 27545 1 258 . 1 1 68 68 ARG CA C 13 54.4063 0.0162 . 1 . . . . . 68 ARG CA . 27545 1 259 . 1 1 68 68 ARG CB C 13 32.6826 0.0353 . 1 . . . . . 68 ARG CB . 27545 1 260 . 1 1 68 68 ARG N N 15 121.9051 0.0342 . 1 . . . . . 68 ARG N . 27545 1 261 . 1 1 69 69 ASN H H 1 8.4992 0.0026 . 1 . . . . . 69 ASN H . 27545 1 262 . 1 1 69 69 ASN CA C 13 51.8379 0.0328 . 1 . . . . . 69 ASN CA . 27545 1 263 . 1 1 69 69 ASN CB C 13 38.0161 0.0514 . 1 . . . . . 69 ASN CB . 27545 1 264 . 1 1 69 69 ASN N N 15 119.5320 0.0552 . 1 . . . . . 69 ASN N . 27545 1 265 . 1 1 70 70 ASN H H 1 8.3747 0.0015 . 1 . . . . . 70 ASN H . 27545 1 266 . 1 1 70 70 ASN CA C 13 52.2250 0.0454 . 1 . . . . . 70 ASN CA . 27545 1 267 . 1 1 70 70 ASN CB C 13 36.7382 0.0236 . 1 . . . . . 70 ASN CB . 27545 1 268 . 1 1 70 70 ASN N N 15 116.6680 0.0341 . 1 . . . . . 70 ASN N . 27545 1 269 . 1 1 71 71 CYS H H 1 7.1682 0.0009 . 1 . . . . . 71 CYS H . 27545 1 270 . 1 1 71 71 CYS CA C 13 60.1578 0.0197 . 1 . . . . . 71 CYS CA . 27545 1 271 . 1 1 71 71 CYS CB C 13 46.8197 0.0249 . 1 . . . . . 71 CYS CB . 27545 1 272 . 1 1 71 71 CYS N N 15 114.9090 0.0576 . 1 . . . . . 71 CYS N . 27545 1 273 . 1 1 72 72 HIS H H 1 8.3818 0.0019 . 1 . . . . . 72 HIS H . 27545 1 274 . 1 1 72 72 HIS CA C 13 55.3799 0.0459 . 1 . . . . . 72 HIS CA . 27545 1 275 . 1 1 72 72 HIS CB C 13 33.4401 0.0223 . 1 . . . . . 72 HIS CB . 27545 1 276 . 1 1 72 72 HIS N N 15 115.6563 0.0312 . 1 . . . . . 72 HIS N . 27545 1 277 . 1 1 73 73 HIS H H 1 10.1257 0.0083 . 1 . . . . . 73 HIS H . 27545 1 278 . 1 1 73 73 HIS N N 15 127.7007 0.0210 . 1 . . . . . 73 HIS N . 27545 1 279 . 1 1 79 79 PRO CA C 13 61.8891 0.0170 . 1 . . . . . 79 PRO CA . 27545 1 280 . 1 1 79 79 PRO CB C 13 31.6966 0.1146 . 1 . . . . . 79 PRO CB . 27545 1 281 . 1 1 80 80 PHE H H 1 8.5063 0.0050 . 1 . . . . . 80 PHE H . 27545 1 282 . 1 1 80 80 PHE CA C 13 55.5396 0.0213 . 1 . . . . . 80 PHE CA . 27545 1 283 . 1 1 80 80 PHE CB C 13 43.3423 0.0458 . 1 . . . . . 80 PHE CB . 27545 1 284 . 1 1 80 80 PHE N N 15 118.7179 0.0756 . 1 . . . . . 80 PHE N . 27545 1 285 . 1 1 81 81 ILE H H 1 9.1259 0.0018 . 1 . . . . . 81 ILE H . 27545 1 286 . 1 1 81 81 ILE CA C 13 60.8985 0.0199 . 1 . . . . . 81 ILE CA . 27545 1 287 . 1 1 81 81 ILE CB C 13 42.0782 0.0688 . 1 . . . . . 81 ILE CB . 27545 1 288 . 1 1 81 81 ILE N N 15 120.2538 0.0399 . 1 . . . . . 81 ILE N . 27545 1 289 . 1 1 82 82 TYR H H 1 9.7567 0.0024 . 1 . . . . . 82 TYR H . 27545 1 290 . 1 1 82 82 TYR CA C 13 55.6281 0.0101 . 1 . . . . . 82 TYR CA . 27545 1 291 . 1 1 82 82 TYR CB C 13 40.8131 0.0001 . 1 . . . . . 82 TYR CB . 27545 1 292 . 1 1 82 82 TYR N N 15 129.3280 0.0473 . 1 . . . . . 82 TYR N . 27545 1 293 . 1 1 83 83 CYS H H 1 8.6188 0.0005 . 1 . . . . . 83 CYS H . 27545 1 294 . 1 1 83 83 CYS CA C 13 52.2010 0.0269 . 1 . . . . . 83 CYS CA . 27545 1 295 . 1 1 83 83 CYS CB C 13 40.5365 0.0668 . 1 . . . . . 83 CYS CB . 27545 1 296 . 1 1 83 83 CYS N N 15 123.4919 0.0214 . 1 . . . . . 83 CYS N . 27545 1 297 . 1 1 84 84 ASN H H 1 8.8211 0.0044 . 1 . . . . . 84 ASN H . 27545 1 298 . 1 1 84 84 ASN CA C 13 52.0049 0.0498 . 1 . . . . . 84 ASN CA . 27545 1 299 . 1 1 84 84 ASN CB C 13 41.9271 0.0730 . 1 . . . . . 84 ASN CB . 27545 1 300 . 1 1 84 84 ASN N N 15 121.3047 0.0599 . 1 . . . . . 84 ASN N . 27545 1 301 . 1 1 85 85 LEU H H 1 9.0241 0.0009 . 1 . . . . . 85 LEU H . 27545 1 302 . 1 1 85 85 LEU CA C 13 56.1975 0.0100 . 1 . . . . . 85 LEU CA . 27545 1 303 . 1 1 85 85 LEU CB C 13 43.3296 0.0895 . 1 . . . . . 85 LEU CB . 27545 1 304 . 1 1 85 85 LEU N N 15 129.7424 0.0217 . 1 . . . . . 85 LEU N . 27545 1 305 . 1 1 86 86 THR H H 1 8.8211 0.0023 . 1 . . . . . 86 THR H . 27545 1 306 . 1 1 86 86 THR CA C 13 61.7745 0.0223 . 1 . . . . . 86 THR CA . 27545 1 307 . 1 1 86 86 THR CB C 13 69.3010 0.0488 . 1 . . . . . 86 THR CB . 27545 1 308 . 1 1 86 86 THR N N 15 118.3511 0.0732 . 1 . . . . . 86 THR N . 27545 1 309 . 1 1 87 87 THR H H 1 6.9890 0.0019 . 1 . . . . . 87 THR H . 27545 1 310 . 1 1 87 87 THR CA C 13 59.6334 . . 1 . . . . . 87 THR CA . 27545 1 311 . 1 1 87 87 THR CB C 13 71.0409 . . 1 . . . . . 87 THR CB . 27545 1 312 . 1 1 87 87 THR N N 15 117.2226 0.0571 . 1 . . . . . 87 THR N . 27545 1 313 . 1 1 88 88 PRO CA C 13 63.0412 . . 1 . . . . . 88 PRO CA . 27545 1 314 . 1 1 88 88 PRO CB C 13 32.5173 0.0329 . 1 . . . . . 88 PRO CB . 27545 1 315 . 1 1 89 89 SER H H 1 8.2662 0.0025 . 1 . . . . . 89 SER H . 27545 1 316 . 1 1 89 89 SER CA C 13 55.7220 . . 1 . . . . . 89 SER CA . 27545 1 317 . 1 1 89 89 SER CB C 13 62.8687 . . 1 . . . . . 89 SER CB . 27545 1 318 . 1 1 89 89 SER N N 15 113.6271 0.0670 . 1 . . . . . 89 SER N . 27545 1 319 . 1 1 90 90 PRO CA C 13 63.7082 0.0087 . 1 . . . . . 90 PRO CA . 27545 1 320 . 1 1 90 90 PRO CB C 13 32.3525 0.0102 . 1 . . . . . 90 PRO CB . 27545 1 321 . 1 1 91 91 GLN H H 1 8.6768 0.0007 . 1 . . . . . 91 GLN H . 27545 1 322 . 1 1 91 91 GLN CA C 13 56.7284 0.0226 . 1 . . . . . 91 GLN CA . 27545 1 323 . 1 1 91 91 GLN CB C 13 29.3009 0.0449 . 1 . . . . . 91 GLN CB . 27545 1 324 . 1 1 91 91 GLN N N 15 117.9891 0.0692 . 1 . . . . . 91 GLN N . 27545 1 325 . 1 1 92 92 ASN H H 1 7.7762 0.0007 . 1 . . . . . 92 ASN H . 27545 1 326 . 1 1 92 92 ASN CA C 13 52.5226 0.0517 . 1 . . . . . 92 ASN CA . 27545 1 327 . 1 1 92 92 ASN CB C 13 38.7697 0.0183 . 1 . . . . . 92 ASN CB . 27545 1 328 . 1 1 92 92 ASN N N 15 116.1754 0.0438 . 1 . . . . . 92 ASN N . 27545 1 329 . 1 1 93 93 ILE H H 1 8.5782 0.0017 . 1 . . . . . 93 ILE H . 27545 1 330 . 1 1 93 93 ILE CA C 13 63.5786 0.0250 . 1 . . . . . 93 ILE CA . 27545 1 331 . 1 1 93 93 ILE CB C 13 38.5729 0.1278 . 1 . . . . . 93 ILE CB . 27545 1 332 . 1 1 93 93 ILE N N 15 121.0331 0.0563 . 1 . . . . . 93 ILE N . 27545 1 333 . 1 1 94 94 SER H H 1 8.3469 0.0011 . 1 . . . . . 94 SER H . 27545 1 334 . 1 1 94 94 SER CA C 13 60.6670 0.0354 . 1 . . . . . 94 SER CA . 27545 1 335 . 1 1 94 94 SER CB C 13 63.0869 0.0920 . 1 . . . . . 94 SER CB . 27545 1 336 . 1 1 94 94 SER N N 15 116.4319 0.0319 . 1 . . . . . 94 SER N . 27545 1 337 . 1 1 95 95 ASN H H 1 7.8808 0.0036 . 1 . . . . . 95 ASN H . 27545 1 338 . 1 1 95 95 ASN HD21 H 1 6.8875 0.0037 . 1 . . . . . 95 ASN HD21 . 27545 1 339 . 1 1 95 95 ASN HD22 H 1 7.5690 0.0027 . 1 . . . . . 95 ASN HD22 . 27545 1 340 . 1 1 95 95 ASN CA C 13 52.4394 0.0613 . 1 . . . . . 95 ASN CA . 27545 1 341 . 1 1 95 95 ASN CB C 13 39.1531 0.0708 . 1 . . . . . 95 ASN CB . 27545 1 342 . 1 1 95 95 ASN N N 15 117.4874 0.1181 . 1 . . . . . 95 ASN N . 27545 1 343 . 1 1 95 95 ASN ND2 N 15 110.8883 0.2050 . 1 . . . . . 95 ASN ND2 . 27545 1 344 . 1 1 96 96 CYS H H 1 7.5497 0.0014 . 1 . . . . . 96 CYS H . 27545 1 345 . 1 1 96 96 CYS CA C 13 55.8945 0.0649 . 1 . . . . . 96 CYS CA . 27545 1 346 . 1 1 96 96 CYS CB C 13 43.1447 0.0274 . 1 . . . . . 96 CYS CB . 27545 1 347 . 1 1 96 96 CYS N N 15 118.9373 0.0476 . 1 . . . . . 96 CYS N . 27545 1 348 . 1 1 97 97 SER H H 1 8.2106 0.0005 . 1 . . . . . 97 SER H . 27545 1 349 . 1 1 97 97 SER CA C 13 57.6790 0.0205 . 1 . . . . . 97 SER CA . 27545 1 350 . 1 1 97 97 SER CB C 13 64.6252 0.0357 . 1 . . . . . 97 SER CB . 27545 1 351 . 1 1 97 97 SER N N 15 120.1143 0.0484 . 1 . . . . . 97 SER N . 27545 1 352 . 1 1 98 98 TYR H H 1 8.7098 0.0009 . 1 . . . . . 98 TYR H . 27545 1 353 . 1 1 98 98 TYR CA C 13 57.7217 0.1057 . 1 . . . . . 98 TYR CA . 27545 1 354 . 1 1 98 98 TYR CB C 13 44.0172 0.0341 . 1 . . . . . 98 TYR CB . 27545 1 355 . 1 1 98 98 TYR N N 15 120.8019 0.0198 . 1 . . . . . 98 TYR N . 27545 1 356 . 1 1 99 99 ALA H H 1 9.2658 0.0028 . 1 . . . . . 99 ALA H . 27545 1 357 . 1 1 99 99 ALA CA C 13 51.2075 0.0899 . 1 . . . . . 99 ALA CA . 27545 1 358 . 1 1 99 99 ALA CB C 13 20.6418 0.0512 . 1 . . . . . 99 ALA CB . 27545 1 359 . 1 1 99 99 ALA N N 15 126.8074 0.0308 . 1 . . . . . 99 ALA N . 27545 1 360 . 1 1 100 100 ASN H H 1 8.6320 0.0014 . 1 . . . . . 100 ASN H . 27545 1 361 . 1 1 100 100 ASN CA C 13 52.7908 0.0236 . 1 . . . . . 100 ASN CA . 27545 1 362 . 1 1 100 100 ASN CB C 13 43.8170 0.0381 . 1 . . . . . 100 ASN CB . 27545 1 363 . 1 1 100 100 ASN N N 15 116.8386 0.0595 . 1 . . . . . 100 ASN N . 27545 1 364 . 1 1 101 101 ILE H H 1 9.0252 0.0008 . 1 . . . . . 101 ILE H . 27545 1 365 . 1 1 101 101 ILE CA C 13 61.0530 0.0296 . 1 . . . . . 101 ILE CA . 27545 1 366 . 1 1 101 101 ILE CB C 13 41.7666 0.0506 . 1 . . . . . 101 ILE CB . 27545 1 367 . 1 1 101 101 ILE N N 15 123.9552 0.0251 . 1 . . . . . 101 ILE N . 27545 1 368 . 1 1 102 102 THR H H 1 8.4394 0.0023 . 1 . . . . . 102 THR H . 27545 1 369 . 1 1 102 102 THR CA C 13 59.5641 0.0342 . 1 . . . . . 102 THR CA . 27545 1 370 . 1 1 102 102 THR CB C 13 71.7672 0.0261 . 1 . . . . . 102 THR CB . 27545 1 371 . 1 1 102 102 THR N N 15 116.6585 0.0431 . 1 . . . . . 102 THR N . 27545 1 372 . 1 1 103 103 GLY H H 1 6.8050 0.0016 . 1 . . . . . 103 GLY H . 27545 1 373 . 1 1 103 103 GLY CA C 13 45.6790 0.0227 . 1 . . . . . 103 GLY CA . 27545 1 374 . 1 1 103 103 GLY N N 15 107.2572 0.0679 . 1 . . . . . 103 GLY N . 27545 1 375 . 1 1 104 104 ARG H H 1 8.6393 0.0011 . 1 . . . . . 104 ARG H . 27545 1 376 . 1 1 104 104 ARG CA C 13 56.1291 0.0878 . 1 . . . . . 104 ARG CA . 27545 1 377 . 1 1 104 104 ARG CB C 13 32.5719 0.0253 . 1 . . . . . 104 ARG CB . 27545 1 378 . 1 1 104 104 ARG N N 15 122.8254 0.0257 . 1 . . . . . 104 ARG N . 27545 1 379 . 1 1 105 105 ARG H H 1 8.5040 0.0066 . 1 . . . . . 105 ARG H . 27545 1 380 . 1 1 105 105 ARG CA C 13 55.1001 0.1021 . 1 . . . . . 105 ARG CA . 27545 1 381 . 1 1 105 105 ARG CB C 13 36.8737 0.0946 . 1 . . . . . 105 ARG CB . 27545 1 382 . 1 1 105 105 ARG N N 15 122.0636 0.1092 . 1 . . . . . 105 ARG N . 27545 1 383 . 1 1 106 106 PHE H H 1 8.6791 0.0029 . 1 . . . . . 106 PHE H . 27545 1 384 . 1 1 106 106 PHE CA C 13 58.1822 0.0051 . 1 . . . . . 106 PHE CA . 27545 1 385 . 1 1 106 106 PHE CB C 13 40.2147 0.0272 . 1 . . . . . 106 PHE CB . 27545 1 386 . 1 1 106 106 PHE N N 15 118.7784 0.1164 . 1 . . . . . 106 PHE N . 27545 1 387 . 1 1 107 107 TYR H H 1 8.2931 0.0018 . 1 . . . . . 107 TYR H . 27545 1 388 . 1 1 107 107 TYR CA C 13 55.6205 0.0538 . 1 . . . . . 107 TYR CA . 27545 1 389 . 1 1 107 107 TYR CB C 13 42.3897 0.0212 . 1 . . . . . 107 TYR CB . 27545 1 390 . 1 1 107 107 TYR N N 15 113.1827 0.0907 . 1 . . . . . 107 TYR N . 27545 1 391 . 1 1 108 108 ILE H H 1 8.6543 0.0052 . 1 . . . . . 108 ILE H . 27545 1 392 . 1 1 108 108 ILE CA C 13 59.5649 0.0664 . 1 . . . . . 108 ILE CA . 27545 1 393 . 1 1 108 108 ILE CB C 13 40.6792 0.0822 . 1 . . . . . 108 ILE CB . 27545 1 394 . 1 1 108 108 ILE N N 15 118.5966 0.0462 . 1 . . . . . 108 ILE N . 27545 1 395 . 1 1 109 109 VAL H H 1 8.6862 0.0025 . 1 . . . . . 109 VAL H . 27545 1 396 . 1 1 109 109 VAL CA C 13 57.9970 0.0025 . 1 . . . . . 109 VAL CA . 27545 1 397 . 1 1 109 109 VAL CB C 13 35.7809 0.0341 . 1 . . . . . 109 VAL CB . 27545 1 398 . 1 1 109 109 VAL N N 15 121.0131 0.0847 . 1 . . . . . 109 VAL N . 27545 1 399 . 1 1 110 110 ALA H H 1 9.0383 0.0013 . 1 . . . . . 110 ALA H . 27545 1 400 . 1 1 110 110 ALA CA C 13 50.8787 0.0297 . 1 . . . . . 110 ALA CA . 27545 1 401 . 1 1 110 110 ALA CB C 13 20.9120 0.0445 . 1 . . . . . 110 ALA CB . 27545 1 402 . 1 1 110 110 ALA N N 15 126.6274 0.0223 . 1 . . . . . 110 ALA N . 27545 1 403 . 1 1 111 111 CYS H H 1 8.5396 0.0013 . 1 . . . . . 111 CYS H . 27545 1 404 . 1 1 111 111 CYS CA C 13 54.9446 0.0350 . 1 . . . . . 111 CYS CA . 27545 1 405 . 1 1 111 111 CYS CB C 13 48.6266 0.0476 . 1 . . . . . 111 CYS CB . 27545 1 406 . 1 1 111 111 CYS N N 15 117.5821 0.0503 . 1 . . . . . 111 CYS N . 27545 1 407 . 1 1 112 112 ASP H H 1 9.1928 0.0017 . 1 . . . . . 112 ASP H . 27545 1 408 . 1 1 112 112 ASP CA C 13 52.3572 0.0883 . 1 . . . . . 112 ASP CA . 27545 1 409 . 1 1 112 112 ASP CB C 13 46.0198 0.0263 . 1 . . . . . 112 ASP CB . 27545 1 410 . 1 1 112 112 ASP N N 15 121.9334 0.0370 . 1 . . . . . 112 ASP N . 27545 1 411 . 1 1 113 113 ASN H H 1 8.9949 0.0012 . 1 . . . . . 113 ASN H . 27545 1 412 . 1 1 113 113 ASN CA C 13 54.1391 0.0503 . 1 . . . . . 113 ASN CA . 27545 1 413 . 1 1 113 113 ASN CB C 13 38.8118 0.0296 . 1 . . . . . 113 ASN CB . 27545 1 414 . 1 1 113 113 ASN N N 15 118.6124 0.0357 . 1 . . . . . 113 ASN N . 27545 1 415 . 1 1 114 114 ARG H H 1 8.2429 0.0010 . 1 . . . . . 114 ARG H . 27545 1 416 . 1 1 114 114 ARG CA C 13 56.0746 0.0431 . 1 . . . . . 114 ARG CA . 27545 1 417 . 1 1 114 114 ARG CB C 13 29.4425 0.0798 . 1 . . . . . 114 ARG CB . 27545 1 418 . 1 1 114 114 ARG N N 15 118.9743 0.0564 . 1 . . . . . 114 ARG N . 27545 1 419 . 1 1 115 115 ASP H H 1 9.5900 0.0050 . 1 . . . . . 115 ASP H . 27545 1 420 . 1 1 115 115 ASP CA C 13 52.3194 . . 1 . . . . . 115 ASP CA . 27545 1 421 . 1 1 115 115 ASP CB C 13 43.9796 . . 1 . . . . . 115 ASP CB . 27545 1 422 . 1 1 115 115 ASP N N 15 125.6520 0.0264 . 1 . . . . . 115 ASP N . 27545 1 423 . 1 1 116 116 PRO CA C 13 65.6435 0.0447 . 1 . . . . . 116 PRO CA . 27545 1 424 . 1 1 116 116 PRO CB C 13 32.1291 0.0486 . 1 . . . . . 116 PRO CB . 27545 1 425 . 1 1 117 117 ARG H H 1 9.3886 0.0029 . 1 . . . . . 117 ARG H . 27545 1 426 . 1 1 117 117 ARG CA C 13 56.6159 0.0381 . 1 . . . . . 117 ARG CA . 27545 1 427 . 1 1 117 117 ARG CB C 13 30.5613 0.0535 . 1 . . . . . 117 ARG CB . 27545 1 428 . 1 1 117 117 ARG N N 15 114.0642 0.0372 . 1 . . . . . 117 ARG N . 27545 1 429 . 1 1 118 118 ASP H H 1 8.2086 0.0006 . 1 . . . . . 118 ASP H . 27545 1 430 . 1 1 118 118 ASP CA C 13 55.5668 0.0555 . 1 . . . . . 118 ASP CA . 27545 1 431 . 1 1 118 118 ASP CB C 13 43.1637 0.0362 . 1 . . . . . 118 ASP CB . 27545 1 432 . 1 1 118 118 ASP N N 15 119.7264 0.0266 . 1 . . . . . 118 ASP N . 27545 1 433 . 1 1 119 119 SER H H 1 8.4372 0.0017 . 1 . . . . . 119 SER H . 27545 1 434 . 1 1 119 119 SER CA C 13 56.3060 . . 1 . . . . . 119 SER CA . 27545 1 435 . 1 1 119 119 SER CB C 13 63.8265 . . 1 . . . . . 119 SER CB . 27545 1 436 . 1 1 119 119 SER N N 15 114.2898 0.0658 . 1 . . . . . 119 SER N . 27545 1 437 . 1 1 120 120 PRO CA C 13 63.6987 0.0236 . 1 . . . . . 120 PRO CA . 27545 1 438 . 1 1 120 120 PRO CB C 13 31.8869 0.0166 . 1 . . . . . 120 PRO CB . 27545 1 439 . 1 1 121 121 GLN H H 1 7.9300 0.0007 . 1 . . . . . 121 GLN H . 27545 1 440 . 1 1 121 121 GLN CA C 13 58.3928 0.0312 . 1 . . . . . 121 GLN CA . 27545 1 441 . 1 1 121 121 GLN CB C 13 28.8339 0.0360 . 1 . . . . . 121 GLN CB . 27545 1 442 . 1 1 121 121 GLN N N 15 116.9043 0.0805 . 1 . . . . . 121 GLN N . 27545 1 443 . 1 1 122 122 TYR H H 1 6.6938 0.0014 . 1 . . . . . 122 TYR H . 27545 1 444 . 1 1 122 122 TYR CA C 13 52.2353 . . 1 . . . . . 122 TYR CA . 27545 1 445 . 1 1 122 122 TYR CB C 13 39.0975 . . 1 . . . . . 122 TYR CB . 27545 1 446 . 1 1 122 122 TYR N N 15 114.1406 0.0681 . 1 . . . . . 122 TYR N . 27545 1 447 . 1 1 123 123 PRO CA C 13 65.0021 0.0206 . 1 . . . . . 123 PRO CA . 27545 1 448 . 1 1 123 123 PRO CB C 13 32.6847 0.0150 . 1 . . . . . 123 PRO CB . 27545 1 449 . 1 1 124 124 VAL H H 1 7.8990 0.0017 . 1 . . . . . 124 VAL H . 27545 1 450 . 1 1 124 124 VAL CA C 13 61.5904 0.0405 . 1 . . . . . 124 VAL CA . 27545 1 451 . 1 1 124 124 VAL CB C 13 34.3048 0.0134 . 1 . . . . . 124 VAL CB . 27545 1 452 . 1 1 124 124 VAL N N 15 118.6098 0.0316 . 1 . . . . . 124 VAL N . 27545 1 453 . 1 1 125 125 VAL H H 1 8.8486 0.0018 . 1 . . . . . 125 VAL H . 27545 1 454 . 1 1 125 125 VAL CA C 13 56.6468 . . 1 . . . . . 125 VAL CA . 27545 1 455 . 1 1 125 125 VAL CB C 13 34.5599 . . 1 . . . . . 125 VAL CB . 27545 1 456 . 1 1 125 125 VAL N N 15 114.5534 0.0436 . 1 . . . . . 125 VAL N . 27545 1 457 . 1 1 126 126 PRO CA C 13 61.4509 0.0017 . 1 . . . . . 126 PRO CA . 27545 1 458 . 1 1 126 126 PRO CB C 13 31.6141 0.0368 . 1 . . . . . 126 PRO CB . 27545 1 459 . 1 1 127 127 VAL H H 1 8.4111 0.0032 . 1 . . . . . 127 VAL H . 27545 1 460 . 1 1 127 127 VAL CA C 13 60.3086 0.0465 . 1 . . . . . 127 VAL CA . 27545 1 461 . 1 1 127 127 VAL CB C 13 34.9913 0.0121 . 1 . . . . . 127 VAL CB . 27545 1 462 . 1 1 127 127 VAL N N 15 105.1945 0.0791 . 1 . . . . . 127 VAL N . 27545 1 463 . 1 1 128 128 HIS H H 1 7.4507 0.0021 . 1 . . . . . 128 HIS H . 27545 1 464 . 1 1 128 128 HIS CA C 13 56.5053 0.0501 . 1 . . . . . 128 HIS CA . 27545 1 465 . 1 1 128 128 HIS CB C 13 33.3254 0.0540 . 1 . . . . . 128 HIS CB . 27545 1 466 . 1 1 128 128 HIS N N 15 118.7628 0.0369 . 1 . . . . . 128 HIS N . 27545 1 467 . 1 1 129 129 LEU H H 1 8.8235 0.0060 . 1 . . . . . 129 LEU H . 27545 1 468 . 1 1 129 129 LEU CA C 13 54.3400 0.0555 . 1 . . . . . 129 LEU CA . 27545 1 469 . 1 1 129 129 LEU CB C 13 40.9574 0.0566 . 1 . . . . . 129 LEU CB . 27545 1 470 . 1 1 129 129 LEU N N 15 130.7698 0.0509 . 1 . . . . . 129 LEU N . 27545 1 471 . 1 1 130 130 ASP H H 1 8.5620 0.0031 . 1 . . . . . 130 ASP H . 27545 1 472 . 1 1 130 130 ASP CA C 13 58.2107 0.0236 . 1 . . . . . 130 ASP CA . 27545 1 473 . 1 1 130 130 ASP CB C 13 46.1382 0.0402 . 1 . . . . . 130 ASP CB . 27545 1 474 . 1 1 130 130 ASP N N 15 129.4088 0.0291 . 1 . . . . . 130 ASP N . 27545 1 475 . 1 1 131 131 THR H H 1 7.5380 0.0013 . 1 . . . . . 131 THR H . 27545 1 476 . 1 1 131 131 THR CA C 13 62.1472 0.0139 . 1 . . . . . 131 THR CA . 27545 1 477 . 1 1 131 131 THR CB C 13 72.6289 0.0580 . 1 . . . . . 131 THR CB . 27545 1 478 . 1 1 131 131 THR N N 15 108.8313 0.0555 . 1 . . . . . 131 THR N . 27545 1 479 . 1 1 132 132 ILE H H 1 8.1465 0.0013 . 1 . . . . . 132 ILE H . 27545 1 480 . 1 1 132 132 ILE CA C 13 59.8998 0.0183 . 1 . . . . . 132 ILE CA . 27545 1 481 . 1 1 132 132 ILE CB C 13 38.8966 0.0242 . 1 . . . . . 132 ILE CB . 27545 1 482 . 1 1 132 132 ILE N N 15 123.0358 0.0447 . 1 . . . . . 132 ILE N . 27545 1 483 . 1 1 133 133 ILE H H 1 8.2696 0.0017 . 1 . . . . . 133 ILE H . 27545 1 484 . 1 1 133 133 ILE CA C 13 63.3957 . . 1 . . . . . 133 ILE CA . 27545 1 485 . 1 1 133 133 ILE CB C 13 41.2607 . . 1 . . . . . 133 ILE CB . 27545 1 486 . 1 1 133 133 ILE N N 15 130.3051 0.0254 . 1 . . . . . 133 ILE N . 27545 1 stop_ save_