data_18138 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18138 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the Multi-Drug Resistant HIV-1 Protease Variant, MDR 769 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-13 _Entry.Accession_date 2011-12-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 'Ian Mitchelle' 'De Vera' . S . 18138 2 Gail Fanucci . E. . 18138 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18138 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 18138 '15N chemical shifts' 88 18138 '1H chemical shifts' 88 18138 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 . . 2014-02-26 2011-12-13 update BMRB 'update entry citation' 18138 1 . . 2012-09-19 2011-12-13 original author 'original release' 18138 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18138 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22752791 _Citation.Full_citation . _Citation.Title 'Backbone 1H, 13C, and 15N chemical shift assignment for HIV-1 protease subtypes and multi-drug resistant variant MDR 769.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 199 _Citation.Page_last 202 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Xi Huang . . . 18138 1 2 'Ian Mitchelle S' 'de Vera' . . . 18138 1 3 Angelo Veloro . M. . 18138 1 4 James Rocca . R. . 18138 1 5 Carlos Simmerling . . . 18138 1 6 Ben Dunn . M. . 18138 1 7 Gail Fanucci . E. . 18138 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18138 _Assembly.ID 1 _Assembly.Name 'MDR 769 homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 21300 _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 'MDR 769, subunit 1' 1 $HIV-1_protease_MDR_769 A . yes native no no . . . 18138 1 2 'MDR 769, subunit 2' 1 $HIV-1_protease_MDR_769 B . no native no no . . . 18138 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_protease_MDR_769 _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_protease_MDR_769 _Entity.Entry_ID 18138 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-1_protease_MDR_769 _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 ; PQITLWQRPIVTIKIGGQLK EALLNTGADDTVLEEVNLPG RWKPKLIGGIGGFVKVRQYD QVPIEIAGHKVIGTVLVGPT PANVIGRNLMTQIGATLNF ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'D25N, C67A, C95A' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1RPI . "Crystal Structures Of A Multidrug-Resistant Hiv-1 Protease Reveal An Expanded Active Site Cavity" . . . . . 100.00 99 97.98 97.98 9.18e-61 . . . . 18138 1 2 no PDB 1RQ9 . "Crystal Structures Of A Multidrug-Resistant Hiv-1 Protease Reveal An Expanded Active Site Cavity" . . . . . 100.00 99 97.98 97.98 9.18e-61 . . . . 18138 1 3 no PDB 1RV7 . "Crystal Structures Of A Multidrug-Resistant Hiv-1 Protease Reveal An Expanded Active Site Cavity" . . . . . 100.00 99 97.98 97.98 9.18e-61 . . . . 18138 1 4 no PDB 1TW7 . "Wide Open 1.3a Structure Of A Multi-Drug Resistant Hiv-1 Protease Represents A Novel Drug Target" . . . . . 100.00 99 97.98 97.98 9.18e-61 . . . . 18138 1 5 no PDB 3OQ7 . "Crystal Structures Of Multidrug-resistant Clinical Isolate 769 Hiv-1 Protease Variants" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 6 no PDB 3OQA . "Crystal Structures Of Multidrug-Resistant Clinical Isolate 769 Hiv-1 Protease Variants" . . . . . 100.00 99 96.97 97.98 1.80e-60 . . . . 18138 1 7 no PDB 3OQD . "Crystal Structures Of Multidrug-Resistant Clinical Isolate 769 Hiv-1 Protease Variants" . . . . . 100.00 99 96.97 96.97 7.44e-60 . . . . 18138 1 8 no PDB 3OTS . "Mdr769 Hiv-1 Protease Complexed With MaCA HEPTA-Peptide" . . . . . 100.00 99 97.98 97.98 9.18e-61 . . . . 18138 1 9 no PDB 3OTY . "Mdr769 Hiv-1 Protease Complexed With RtRH HEPTA-Peptide" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 10 no PDB 3OU1 . "Mdr769 Hiv-1 Protease Complexed With RhIN HEPTA-Peptide" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 11 no PDB 3OU3 . "Mdr769 Hiv-1 Protease Complexed With PrRT HEPTA-Peptide" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 12 no PDB 3OU4 . "Mdr769 Hiv-1 Protease Complexed With TfPR HEPTA-Peptide" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 13 no PDB 3OUA . "Mdr769 Hiv-1 Protease Complexed With P1P6 HEPTA-Peptide" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 14 no PDB 3OUB . "Mdr769 Hiv-1 Protease Complexed With NcP1 HEPTA-Peptide" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 15 no PDB 3OUC . "Mdr769 Hiv-1 Protease Complexed With P2NC HEPTA-Peptide" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 16 no PDB 3OUD . "Mdr769 Hiv-1 Protease Complexed With CaP2 HEPTA-Peptide" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 17 no PDB 3PJ6 . "Crystal Structures Of Multidrug-Resistant Clinical Isolate 769 Hiv-1 Protease Variants" . . . . . 100.00 99 96.97 97.98 1.47e-60 . . . . 18138 1 18 no PDB 3R0W . "Crystal Structures Of Multidrug-Resistant Hiv-1 Protease In Complex With Mechanism-Based Aspartyl Protease Inhibitors." . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 19 no PDB 3R0Y . "Crystal Structures Of Multidrug-Resistant Hiv-1 Protease In Complex With Mechanism-Based Aspartyl Protease Inhibitors" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 20 no PDB 4EYR . "Crystal Structure Of Multidrug-resistant Clinical Isolate 769 Hiv-1 Protease In Complex With Ritonavir" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 21 no PDB 4FAE . "Substrate P2NC IN COMPLEX WITH A HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Protease Variant" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 22 no PDB 4FAF . "Substrate CaP2 IN COMPLEX WITH A HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Protease Variant" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 23 no PDB 4L1A . "Crystallographic Study Of Multi-drug Resistant Hiv-1 Protease Lopinavir Complex: Mechanism Of Drug Recognition And Resistance" . . . . . 100.00 99 96.97 96.97 4.27e-60 . . . . 18138 1 24 no PDB 4NKK . "Crystal Structure Of A Multi-drug Resistant Clinical Isolate-769 Hiv-1 Protease Variant That Is Resistant To The Dimerization I" . . . . . 100.00 99 96.97 97.98 1.47e-60 . . . . 18138 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 . PRO . 18138 1 2 . GLN . 18138 1 3 . ILE . 18138 1 4 . THR . 18138 1 5 . LEU . 18138 1 6 . TRP . 18138 1 7 . GLN . 18138 1 8 . ARG . 18138 1 9 . PRO . 18138 1 10 . ILE . 18138 1 11 . VAL . 18138 1 12 . THR . 18138 1 13 . ILE . 18138 1 14 . LYS . 18138 1 15 . ILE . 18138 1 16 . GLY . 18138 1 17 . GLY . 18138 1 18 . GLN . 18138 1 19 . LEU . 18138 1 20 . LYS . 18138 1 21 . GLU . 18138 1 22 . ALA . 18138 1 23 . LEU . 18138 1 24 . LEU . 18138 1 25 . ASN . 18138 1 26 . THR . 18138 1 27 . GLY . 18138 1 28 . ALA . 18138 1 29 . ASP . 18138 1 30 . ASP . 18138 1 31 . THR . 18138 1 32 . VAL . 18138 1 33 . LEU . 18138 1 34 . GLU . 18138 1 35 . GLU . 18138 1 36 . VAL . 18138 1 37 . ASN . 18138 1 38 . LEU . 18138 1 39 . PRO . 18138 1 40 . GLY . 18138 1 41 . ARG . 18138 1 42 . TRP . 18138 1 43 . LYS . 18138 1 44 . PRO . 18138 1 45 . LYS . 18138 1 46 . LEU . 18138 1 47 . ILE . 18138 1 48 . GLY . 18138 1 49 . GLY . 18138 1 50 . ILE . 18138 1 51 . GLY . 18138 1 52 . GLY . 18138 1 53 . PHE . 18138 1 54 . VAL . 18138 1 55 . LYS . 18138 1 56 . VAL . 18138 1 57 . ARG . 18138 1 58 . GLN . 18138 1 59 . TYR . 18138 1 60 . ASP . 18138 1 61 . GLN . 18138 1 62 . VAL . 18138 1 63 . PRO . 18138 1 64 . ILE . 18138 1 65 . GLU . 18138 1 66 . ILE . 18138 1 67 . ALA . 18138 1 68 . GLY . 18138 1 69 . HIS . 18138 1 70 . LYS . 18138 1 71 . VAL . 18138 1 72 . ILE . 18138 1 73 . GLY . 18138 1 74 . THR . 18138 1 75 . VAL . 18138 1 76 . LEU . 18138 1 77 . VAL . 18138 1 78 . GLY . 18138 1 79 . PRO . 18138 1 80 . THR . 18138 1 81 . PRO . 18138 1 82 . ALA . 18138 1 83 . ASN . 18138 1 84 . VAL . 18138 1 85 . ILE . 18138 1 86 . GLY . 18138 1 87 . ARG . 18138 1 88 . ASN . 18138 1 89 . LEU . 18138 1 90 . MET . 18138 1 91 . THR . 18138 1 92 . GLN . 18138 1 93 . ILE . 18138 1 94 . GLY . 18138 1 95 . ALA . 18138 1 96 . THR . 18138 1 97 . LEU . 18138 1 98 . ASN . 18138 1 99 . PHE . 18138 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 . PRO 1 1 18138 1 . GLN 2 2 18138 1 . ILE 3 3 18138 1 . THR 4 4 18138 1 . LEU 5 5 18138 1 . TRP 6 6 18138 1 . GLN 7 7 18138 1 . ARG 8 8 18138 1 . PRO 9 9 18138 1 . ILE 10 10 18138 1 . VAL 11 11 18138 1 . THR 12 12 18138 1 . ILE 13 13 18138 1 . LYS 14 14 18138 1 . ILE 15 15 18138 1 . GLY 16 16 18138 1 . GLY 17 17 18138 1 . GLN 18 18 18138 1 . LEU 19 19 18138 1 . LYS 20 20 18138 1 . GLU 21 21 18138 1 . ALA 22 22 18138 1 . LEU 23 23 18138 1 . LEU 24 24 18138 1 . ASN 25 25 18138 1 . THR 26 26 18138 1 . GLY 27 27 18138 1 . ALA 28 28 18138 1 . ASP 29 29 18138 1 . ASP 30 30 18138 1 . THR 31 31 18138 1 . VAL 32 32 18138 1 . LEU 33 33 18138 1 . GLU 34 34 18138 1 . GLU 35 35 18138 1 . VAL 36 36 18138 1 . ASN 37 37 18138 1 . LEU 38 38 18138 1 . PRO 39 39 18138 1 . GLY 40 40 18138 1 . ARG 41 41 18138 1 . TRP 42 42 18138 1 . LYS 43 43 18138 1 . PRO 44 44 18138 1 . LYS 45 45 18138 1 . LEU 46 46 18138 1 . ILE 47 47 18138 1 . GLY 48 48 18138 1 . GLY 49 49 18138 1 . ILE 50 50 18138 1 . GLY 51 51 18138 1 . GLY 52 52 18138 1 . PHE 53 53 18138 1 . VAL 54 54 18138 1 . LYS 55 55 18138 1 . VAL 56 56 18138 1 . ARG 57 57 18138 1 . GLN 58 58 18138 1 . TYR 59 59 18138 1 . ASP 60 60 18138 1 . GLN 61 61 18138 1 . VAL 62 62 18138 1 . PRO 63 63 18138 1 . ILE 64 64 18138 1 . GLU 65 65 18138 1 . ILE 66 66 18138 1 . ALA 67 67 18138 1 . GLY 68 68 18138 1 . HIS 69 69 18138 1 . LYS 70 70 18138 1 . VAL 71 71 18138 1 . ILE 72 72 18138 1 . GLY 73 73 18138 1 . THR 74 74 18138 1 . VAL 75 75 18138 1 . LEU 76 76 18138 1 . VAL 77 77 18138 1 . GLY 78 78 18138 1 . PRO 79 79 18138 1 . THR 80 80 18138 1 . PRO 81 81 18138 1 . ALA 82 82 18138 1 . ASN 83 83 18138 1 . VAL 84 84 18138 1 . ILE 85 85 18138 1 . GLY 86 86 18138 1 . ARG 87 87 18138 1 . ASN 88 88 18138 1 . LEU 89 89 18138 1 . MET 90 90 18138 1 . THR 91 91 18138 1 . GLN 92 92 18138 1 . ILE 93 93 18138 1 . GLY 94 94 18138 1 . ALA 95 95 18138 1 . THR 96 96 18138 1 . LEU 97 97 18138 1 . ASN 98 98 18138 1 . PHE 99 99 18138 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 18138 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HIV-1_protease_MDR_769 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18138 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 18138 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HIV-1_protease_MDR_769 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) PLysS' . . . . . . . . . . . . . . . pET23a . . . . . . 18138 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_MDR_769_sample _Sample.Sf_category sample _Sample.Sf_framecode MDR_769_sample _Sample.Entry_ID 18138 _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 'HIV-1 protease MDR 769' '[U-99% 13C; U-99% 15N]' . . 1 $HIV-1_protease_MDR_769 . . 100 . . uM . . . . 18138 1 2 'sodium acetate' '[U-99% 2H]' . . . . . . 2 . . mM . . . . 18138 1 stop_ save_ ####################### # Sample conditions # ####################### save_MDR_769_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode MDR_769_conditions _Sample_condition_list.Entry_ID 18138 _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 pH 5.00 . pH 18138 1 pressure 1 . atm 18138 1 temperature 273 . K 18138 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18138 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18138 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18138 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18138 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18138 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18138 2 'peak picking' 18138 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18138 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18138 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18138 3 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 18138 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18138 _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 . 600 . . . 18138 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 18138 _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 $NMR_spectrometer_expt . . . . . . . . 1 $MDR_769_sample isotropic . . 1 $MDR_769_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18138 1 2 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MDR_769_sample isotropic . . 1 $MDR_769_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18138 1 3 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MDR_769_sample isotropic . . 1 $MDR_769_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18138 1 4 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MDR_769_sample isotropic . . 1 $MDR_769_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18138 1 5 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MDR_769_sample isotropic . . 1 $MDR_769_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18138 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18138 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18138 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18138 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18138 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18138 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 18138 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $MDR_769_conditions _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 18138 1 2 '3D CBCA(CO)NH' . . . 18138 1 3 '3D HNCACB' . . . 18138 1 4 '3D HNCA' . . . 18138 1 5 '3D HN(CO)CA' . . . 18138 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.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 PRO CA C 13 62.277 0.2 . 1 . . . . 1 PRO CA . 18138 1 2 . 1 1 1 1 PRO CB C 13 33.089 0.2 . 1 . . . . 1 PRO CB . 18138 1 3 . 1 1 2 2 GLN H H 1 8.552 0.02 . 1 . . . . 2 GLN H . 18138 1 4 . 1 1 2 2 GLN CA C 13 55.679 0.2 . 1 . . . . 2 GLN CA . 18138 1 5 . 1 1 2 2 GLN CB C 13 31.003 0.2 . 1 . . . . 2 GLN CB . 18138 1 6 . 1 1 2 2 GLN N N 15 120.458 0.2 . 1 . . . . 2 GLN N . 18138 1 7 . 1 1 3 3 ILE H H 1 9.468 0.02 . 1 . . . . 3 ILE H . 18138 1 8 . 1 1 3 3 ILE CA C 13 60.531 0.2 . 1 . . . . 3 ILE CA . 18138 1 9 . 1 1 3 3 ILE CB C 13 39.647 0.2 . 1 . . . . 3 ILE CB . 18138 1 10 . 1 1 3 3 ILE N N 15 127.728 0.2 . 1 . . . . 3 ILE N . 18138 1 11 . 1 1 4 4 THR H H 1 8.434 0.02 . 1 . . . . 4 THR H . 18138 1 12 . 1 1 4 4 THR CA C 13 61.31 0.2 . 1 . . . . 4 THR CA . 18138 1 13 . 1 1 4 4 THR CB C 13 70.41 0.2 . 1 . . . . 4 THR CB . 18138 1 14 . 1 1 4 4 THR N N 15 115.945 0.2 . 1 . . . . 4 THR N . 18138 1 15 . 1 1 6 6 TRP H H 1 7.345 0.02 . 1 . . . . 6 TRP H . 18138 1 16 . 1 1 6 6 TRP CA C 13 59.23 0.2 . 1 . . . . 6 TRP CA . 18138 1 17 . 1 1 6 6 TRP CB C 13 28.923 0.2 . 1 . . . . 6 TRP CB . 18138 1 18 . 1 1 6 6 TRP N N 15 120.24 0.2 . 1 . . . . 6 TRP N . 18138 1 19 . 1 1 7 7 GLN H H 1 7.542 0.02 . 1 . . . . 7 GLN H . 18138 1 20 . 1 1 7 7 GLN CA C 13 52.855 0.2 . 1 . . . . 7 GLN CA . 18138 1 21 . 1 1 7 7 GLN CB C 13 31.111 0.2 . 1 . . . . 7 GLN CB . 18138 1 22 . 1 1 7 7 GLN N N 15 113.905 0.2 . 1 . . . . 7 GLN N . 18138 1 23 . 1 1 8 8 ARG H H 1 8.79 0.02 . 1 . . . . 8 ARG H . 18138 1 24 . 1 1 8 8 ARG CA C 13 56.06 0.2 . 1 . . . . 8 ARG CA . 18138 1 25 . 1 1 8 8 ARG CB C 13 29.731 0.2 . 1 . . . . 8 ARG CB . 18138 1 26 . 1 1 8 8 ARG N N 15 121.063 0.2 . 1 . . . . 8 ARG N . 18138 1 27 . 1 1 9 9 PRO CA C 13 62.188 0.2 . 1 . . . . 9 PRO CA . 18138 1 28 . 1 1 9 9 PRO CB C 13 29.521 0.2 . 1 . . . . 9 PRO CB . 18138 1 29 . 1 1 10 10 ILE H H 1 7.732 0.02 . 1 . . . . 10 ILE H . 18138 1 30 . 1 1 10 10 ILE CA C 13 59.102 0.2 . 1 . . . . 10 ILE CA . 18138 1 31 . 1 1 10 10 ILE CB C 13 39.014 0.2 . 1 . . . . 10 ILE CB . 18138 1 32 . 1 1 10 10 ILE N N 15 127.976 0.2 . 1 . . . . 10 ILE N . 18138 1 33 . 1 1 11 11 VAL H H 1 9.062 0.02 . 1 . . . . 11 VAL H . 18138 1 34 . 1 1 11 11 VAL CA C 13 58.598 0.2 . 1 . . . . 11 VAL CA . 18138 1 35 . 1 1 11 11 VAL CB C 13 35.696 0.2 . 1 . . . . 11 VAL CB . 18138 1 36 . 1 1 11 11 VAL N N 15 119.711 0.2 . 1 . . . . 11 VAL N . 18138 1 37 . 1 1 12 12 THR H H 1 8.479 0.02 . 1 . . . . 12 THR H . 18138 1 38 . 1 1 12 12 THR CA C 13 62.711 0.2 . 1 . . . . 12 THR CA . 18138 1 39 . 1 1 12 12 THR CB C 13 69.879 0.2 . 1 . . . . 12 THR CB . 18138 1 40 . 1 1 12 12 THR N N 15 116.351 0.2 . 1 . . . . 12 THR N . 18138 1 41 . 1 1 13 13 ILE H H 1 9.272 0.02 . 1 . . . . 13 ILE H . 18138 1 42 . 1 1 13 13 ILE CA C 13 58.082 0.2 . 1 . . . . 13 ILE CA . 18138 1 43 . 1 1 13 13 ILE CB C 13 41.335 0.2 . 1 . . . . 13 ILE CB . 18138 1 44 . 1 1 13 13 ILE N N 15 121.353 0.2 . 1 . . . . 13 ILE N . 18138 1 45 . 1 1 14 14 LYS H H 1 8.752 0.02 . 1 . . . . 14 LYS H . 18138 1 46 . 1 1 14 14 LYS CA C 13 54.933 0.2 . 1 . . . . 14 LYS CA . 18138 1 47 . 1 1 14 14 LYS CB C 13 35.192 0.2 . 1 . . . . 14 LYS CB . 18138 1 48 . 1 1 14 14 LYS N N 15 122.35 0.2 . 1 . . . . 14 LYS N . 18138 1 49 . 1 1 15 15 ILE CA C 13 58.954 0.2 . 1 . . . . 15 ILE CA . 18138 1 50 . 1 1 16 16 GLY H H 1 9.604 0.02 . 1 . . . . 16 GLY H . 18138 1 51 . 1 1 16 16 GLY CA C 13 47.137 0.2 . 1 . . . . 16 GLY CA . 18138 1 52 . 1 1 16 16 GLY N N 15 118.44 0.2 . 1 . . . . 16 GLY N . 18138 1 53 . 1 1 17 17 GLY H H 1 8.827 0.02 . 1 . . . . 17 GLY H . 18138 1 54 . 1 1 17 17 GLY CA C 13 45.12 0.2 . 1 . . . . 17 GLY CA . 18138 1 55 . 1 1 17 17 GLY N N 15 105.683 0.2 . 1 . . . . 17 GLY N . 18138 1 56 . 1 1 18 18 GLN H H 1 7.973 0.02 . 1 . . . . 18 GLN H . 18138 1 57 . 1 1 18 18 GLN CA C 13 54.363 0.2 . 1 . . . . 18 GLN CA . 18138 1 58 . 1 1 18 18 GLN CB C 13 31.559 0.2 . 1 . . . . 18 GLN CB . 18138 1 59 . 1 1 18 18 GLN N N 15 119.688 0.2 . 1 . . . . 18 GLN N . 18138 1 60 . 1 1 19 19 LEU H H 1 8.516 0.02 . 1 . . . . 19 LEU H . 18138 1 61 . 1 1 19 19 LEU CA C 13 53.759 0.2 . 1 . . . . 19 LEU CA . 18138 1 62 . 1 1 19 19 LEU CB C 13 42.79 0.2 . 1 . . . . 19 LEU CB . 18138 1 63 . 1 1 19 19 LEU N N 15 123.61 0.2 . 1 . . . . 19 LEU N . 18138 1 64 . 1 1 20 20 LYS H H 1 9.067 0.02 . 1 . . . . 20 LYS H . 18138 1 65 . 1 1 20 20 LYS CA C 13 60.564 0.2 . 1 . . . . 20 LYS CA . 18138 1 66 . 1 1 20 20 LYS CB C 13 37.151 0.2 . 1 . . . . 20 LYS CB . 18138 1 67 . 1 1 20 20 LYS N N 15 123.165 0.2 . 1 . . . . 20 LYS N . 18138 1 68 . 1 1 21 21 GLU CA C 13 55.045 0.2 . 1 . . . . 21 GLU CA . 18138 1 69 . 1 1 22 22 ALA H H 1 9.279 0.02 . 1 . . . . 22 ALA H . 18138 1 70 . 1 1 22 22 ALA CA C 13 50.776 0.2 . 1 . . . . 22 ALA CA . 18138 1 71 . 1 1 22 22 ALA CB C 13 24.364 0.2 . 1 . . . . 22 ALA CB . 18138 1 72 . 1 1 22 22 ALA N N 15 123.559 0.2 . 1 . . . . 22 ALA N . 18138 1 73 . 1 1 23 23 LEU H H 1 8.872 0.02 . 1 . . . . 23 LEU H . 18138 1 74 . 1 1 23 23 LEU CA C 13 53.721 0.2 . 1 . . . . 23 LEU CA . 18138 1 75 . 1 1 23 23 LEU CB C 13 45.099 0.2 . 1 . . . . 23 LEU CB . 18138 1 76 . 1 1 23 23 LEU N N 15 120.542 0.2 . 1 . . . . 23 LEU N . 18138 1 77 . 1 1 24 24 LEU H H 1 8.552 0.02 . 1 . . . . 24 LEU H . 18138 1 78 . 1 1 24 24 LEU CA C 13 55.205 0.2 . 1 . . . . 24 LEU CA . 18138 1 79 . 1 1 24 24 LEU CB C 13 40.741 0.2 . 1 . . . . 24 LEU CB . 18138 1 80 . 1 1 24 24 LEU N N 15 125.527 0.2 . 1 . . . . 24 LEU N . 18138 1 81 . 1 1 25 25 ASN H H 1 8.921 0.02 . 1 . . . . 25 ASN H . 18138 1 82 . 1 1 25 25 ASN CA C 13 51.566 0.2 . 1 . . . . 25 ASN CA . 18138 1 83 . 1 1 25 25 ASN CB C 13 41.107 0.2 . 1 . . . . 25 ASN CB . 18138 1 84 . 1 1 25 25 ASN N N 15 125.711 0.2 . 1 . . . . 25 ASN N . 18138 1 85 . 1 1 26 26 THR H H 1 8.376 0.02 . 1 . . . . 26 THR H . 18138 1 86 . 1 1 26 26 THR CA C 13 65.049 0.2 . 1 . . . . 26 THR CA . 18138 1 87 . 1 1 26 26 THR CB C 13 69.274 0.2 . 1 . . . . 26 THR CB . 18138 1 88 . 1 1 26 26 THR N N 15 111.731 0.2 . 1 . . . . 26 THR N . 18138 1 89 . 1 1 27 27 GLY H H 1 8.355 0.02 . 1 . . . . 27 GLY H . 18138 1 90 . 1 1 27 27 GLY CA C 13 45.636 0.2 . 1 . . . . 27 GLY CA . 18138 1 91 . 1 1 27 27 GLY N N 15 107 0.2 . 1 . . . . 27 GLY N . 18138 1 92 . 1 1 28 28 ALA H H 1 7.339 0.02 . 1 . . . . 28 ALA H . 18138 1 93 . 1 1 28 28 ALA CA C 13 50.28 0.2 . 1 . . . . 28 ALA CA . 18138 1 94 . 1 1 28 28 ALA CB C 13 20.701 0.2 . 1 . . . . 28 ALA CB . 18138 1 95 . 1 1 28 28 ALA N N 15 124.654 0.2 . 1 . . . . 28 ALA N . 18138 1 96 . 1 1 29 29 ASP H H 1 8.808 0.02 . 1 . . . . 29 ASP H . 18138 1 97 . 1 1 29 29 ASP CA C 13 57.445 0.2 . 1 . . . . 29 ASP CA . 18138 1 98 . 1 1 29 29 ASP CB C 13 41.333 0.2 . 1 . . . . 29 ASP CB . 18138 1 99 . 1 1 29 29 ASP N N 15 122.439 0.2 . 1 . . . . 29 ASP N . 18138 1 100 . 1 1 30 30 ASP H H 1 7.637 0.02 . 1 . . . . 30 ASP H . 18138 1 101 . 1 1 30 30 ASP CA C 13 53.675 0.2 . 1 . . . . 30 ASP CA . 18138 1 102 . 1 1 30 30 ASP CB C 13 43.934 0.2 . 1 . . . . 30 ASP CB . 18138 1 103 . 1 1 30 30 ASP N N 15 116.273 0.2 . 1 . . . . 30 ASP N . 18138 1 104 . 1 1 31 31 THR H H 1 8.586 0.02 . 1 . . . . 31 THR H . 18138 1 105 . 1 1 31 31 THR CA C 13 63.597 0.2 . 1 . . . . 31 THR CA . 18138 1 106 . 1 1 31 31 THR CB C 13 71.419 0.2 . 1 . . . . 31 THR CB . 18138 1 107 . 1 1 31 31 THR N N 15 119.742 0.2 . 1 . . . . 31 THR N . 18138 1 108 . 1 1 32 32 VAL H H 1 8.548 0.02 . 1 . . . . 32 VAL H . 18138 1 109 . 1 1 32 32 VAL CA C 13 60.141 0.2 . 1 . . . . 32 VAL CA . 18138 1 110 . 1 1 32 32 VAL CB C 13 34.437 0.2 . 1 . . . . 32 VAL CB . 18138 1 111 . 1 1 32 32 VAL N N 15 127.739 0.2 . 1 . . . . 32 VAL N . 18138 1 112 . 1 1 33 33 LEU H H 1 9.195 0.02 . 1 . . . . 33 LEU H . 18138 1 113 . 1 1 33 33 LEU CA C 13 52.338 0.2 . 1 . . . . 33 LEU CA . 18138 1 114 . 1 1 33 33 LEU CB C 13 45.838 0.2 . 1 . . . . 33 LEU CB . 18138 1 115 . 1 1 33 33 LEU N N 15 125.678 0.2 . 1 . . . . 33 LEU N . 18138 1 116 . 1 1 34 34 GLU H H 1 7.95 0.02 . 1 . . . . 34 GLU H . 18138 1 117 . 1 1 34 34 GLU CA C 13 55.547 0.2 . 1 . . . . 34 GLU CA . 18138 1 118 . 1 1 34 34 GLU CB C 13 30.959 0.2 . 1 . . . . 34 GLU CB . 18138 1 119 . 1 1 34 34 GLU N N 15 116.975 0.2 . 1 . . . . 34 GLU N . 18138 1 120 . 1 1 35 35 GLU H H 1 7.906 0.02 . 1 . . . . 35 GLU H . 18138 1 121 . 1 1 35 35 GLU CA C 13 58.099 0.2 . 1 . . . . 35 GLU CA . 18138 1 122 . 1 1 35 35 GLU CB C 13 29.823 0.2 . 1 . . . . 35 GLU CB . 18138 1 123 . 1 1 35 35 GLU N N 15 116.392 0.2 . 1 . . . . 35 GLU N . 18138 1 124 . 1 1 36 36 VAL H H 1 6.91 0.02 . 1 . . . . 36 VAL H . 18138 1 125 . 1 1 36 36 VAL CA C 13 59.941 0.2 . 1 . . . . 36 VAL CA . 18138 1 126 . 1 1 36 36 VAL CB C 13 33.849 0.2 . 1 . . . . 36 VAL CB . 18138 1 127 . 1 1 36 36 VAL N N 15 120.498 0.2 . 1 . . . . 36 VAL N . 18138 1 128 . 1 1 37 37 ASN H H 1 8.44 0.02 . 1 . . . . 37 ASN H . 18138 1 129 . 1 1 37 37 ASN CA C 13 52.711 0.2 . 1 . . . . 37 ASN CA . 18138 1 130 . 1 1 37 37 ASN CB C 13 38.6 0.2 . 1 . . . . 37 ASN CB . 18138 1 131 . 1 1 37 37 ASN N N 15 120.75 0.2 . 1 . . . . 37 ASN N . 18138 1 132 . 1 1 38 38 LEU H H 1 7.888 0.02 . 1 . . . . 38 LEU H . 18138 1 133 . 1 1 38 38 LEU CA C 13 51.477 0.2 . 1 . . . . 38 LEU CA . 18138 1 134 . 1 1 38 38 LEU CB C 13 43.274 0.2 . 1 . . . . 38 LEU CB . 18138 1 135 . 1 1 38 38 LEU N N 15 127.314 0.2 . 1 . . . . 38 LEU N . 18138 1 136 . 1 1 39 39 PRO CA C 13 62.681 0.2 . 1 . . . . 39 PRO CA . 18138 1 137 . 1 1 39 39 PRO CB C 13 32.699 0.2 . 1 . . . . 39 PRO CB . 18138 1 138 . 1 1 40 40 GLY H H 1 8.532 0.02 . 1 . . . . 40 GLY H . 18138 1 139 . 1 1 40 40 GLY CA C 13 44.878 0.2 . 1 . . . . 40 GLY CA . 18138 1 140 . 1 1 40 40 GLY N N 15 105.906 0.2 . 1 . . . . 40 GLY N . 18138 1 141 . 1 1 41 41 ARG H H 1 8.433 0.02 . 1 . . . . 41 ARG H . 18138 1 142 . 1 1 41 41 ARG CA C 13 56.354 0.2 . 1 . . . . 41 ARG CA . 18138 1 143 . 1 1 41 41 ARG CB C 13 31.253 0.2 . 1 . . . . 41 ARG CB . 18138 1 144 . 1 1 41 41 ARG N N 15 118.683 0.2 . 1 . . . . 41 ARG N . 18138 1 145 . 1 1 42 42 TRP H H 1 7.395 0.02 . 1 . . . . 42 TRP H . 18138 1 146 . 1 1 42 42 TRP CA C 13 56.34 0.2 . 1 . . . . 42 TRP CA . 18138 1 147 . 1 1 42 42 TRP CB C 13 30.697 0.2 . 1 . . . . 42 TRP CB . 18138 1 148 . 1 1 42 42 TRP N N 15 118.046 0.2 . 1 . . . . 42 TRP N . 18138 1 149 . 1 1 43 43 LYS H H 1 8.401 0.02 . 1 . . . . 43 LYS H . 18138 1 150 . 1 1 43 43 LYS CA C 13 57.227 0.2 . 1 . . . . 43 LYS CA . 18138 1 151 . 1 1 43 43 LYS CB C 13 32.707 0.2 . 1 . . . . 43 LYS CB . 18138 1 152 . 1 1 43 43 LYS N N 15 122.119 0.2 . 1 . . . . 43 LYS N . 18138 1 153 . 1 1 44 44 PRO CA C 13 62.952 0.2 . 1 . . . . 44 PRO CA . 18138 1 154 . 1 1 44 44 PRO CB C 13 32.685 0.2 . 1 . . . . 44 PRO CB . 18138 1 155 . 1 1 45 45 LYS H H 1 8.579 0.02 . 1 . . . . 45 LYS H . 18138 1 156 . 1 1 45 45 LYS CA C 13 55.498 0.2 . 1 . . . . 45 LYS CA . 18138 1 157 . 1 1 45 45 LYS CB C 13 36.77 0.2 . 1 . . . . 45 LYS CB . 18138 1 158 . 1 1 45 45 LYS N N 15 122.744 0.2 . 1 . . . . 45 LYS N . 18138 1 159 . 1 1 46 46 LEU H H 1 8.406 0.02 . 1 . . . . 46 LEU H . 18138 1 160 . 1 1 46 46 LEU CA C 13 54.082 0.2 . 1 . . . . 46 LEU CA . 18138 1 161 . 1 1 46 46 LEU CB C 13 44.129 0.2 . 1 . . . . 46 LEU CB . 18138 1 162 . 1 1 46 46 LEU N N 15 125.454 0.2 . 1 . . . . 46 LEU N . 18138 1 163 . 1 1 47 47 ILE H H 1 8.951 0.02 . 1 . . . . 47 ILE H . 18138 1 164 . 1 1 47 47 ILE CA C 13 59.727 0.2 . 1 . . . . 47 ILE CA . 18138 1 165 . 1 1 47 47 ILE CB C 13 41.664 0.2 . 1 . . . . 47 ILE CB . 18138 1 166 . 1 1 47 47 ILE N N 15 118.613 0.2 . 1 . . . . 47 ILE N . 18138 1 167 . 1 1 48 48 GLY H H 1 8.726 0.02 . 1 . . . . 48 GLY H . 18138 1 168 . 1 1 48 48 GLY CA C 13 45.422 0.2 . 1 . . . . 48 GLY CA . 18138 1 169 . 1 1 48 48 GLY N N 15 110.019 0.2 . 1 . . . . 48 GLY N . 18138 1 170 . 1 1 49 49 GLY H H 1 7.623 0.02 . 1 . . . . 49 GLY H . 18138 1 171 . 1 1 49 49 GLY CA C 13 44.666 0.2 . 1 . . . . 49 GLY CA . 18138 1 172 . 1 1 49 49 GLY N N 15 110.931 0.2 . 1 . . . . 49 GLY N . 18138 1 173 . 1 1 50 50 ILE H H 1 8.477 0.02 . 1 . . . . 50 ILE H . 18138 1 174 . 1 1 50 50 ILE CA C 13 62.656 0.2 . 1 . . . . 50 ILE CA . 18138 1 175 . 1 1 50 50 ILE CB C 13 37.28 0.2 . 1 . . . . 50 ILE CB . 18138 1 176 . 1 1 50 50 ILE N N 15 122.198 0.2 . 1 . . . . 50 ILE N . 18138 1 177 . 1 1 51 51 GLY H H 1 8.532 0.02 . 1 . . . . 51 GLY H . 18138 1 178 . 1 1 51 51 GLY CA C 13 45.131 0.2 . 1 . . . . 51 GLY CA . 18138 1 179 . 1 1 51 51 GLY N N 15 112.597 0.2 . 1 . . . . 51 GLY N . 18138 1 180 . 1 1 52 52 GLY H H 1 7.436 0.02 . 1 . . . . 52 GLY H . 18138 1 181 . 1 1 52 52 GLY CA C 13 44.405 0.2 . 1 . . . . 52 GLY CA . 18138 1 182 . 1 1 52 52 GLY N N 15 107.682 0.2 . 1 . . . . 52 GLY N . 18138 1 183 . 1 1 53 53 PHE H H 1 8.533 0.02 . 1 . . . . 53 PHE H . 18138 1 184 . 1 1 53 53 PHE CA C 13 58.066 0.2 . 1 . . . . 53 PHE CA . 18138 1 185 . 1 1 53 53 PHE CB C 13 41.113 0.2 . 1 . . . . 53 PHE CB . 18138 1 186 . 1 1 53 53 PHE N N 15 119.498 0.2 . 1 . . . . 53 PHE N . 18138 1 187 . 1 1 54 54 VAL H H 1 9.337 0.02 . 1 . . . . 54 VAL H . 18138 1 188 . 1 1 54 54 VAL CA C 13 60.968 0.2 . 1 . . . . 54 VAL CA . 18138 1 189 . 1 1 54 54 VAL CB C 13 35.078 0.2 . 1 . . . . 54 VAL CB . 18138 1 190 . 1 1 54 54 VAL N N 15 121.91 0.2 . 1 . . . . 54 VAL N . 18138 1 191 . 1 1 55 55 LYS H H 1 8.468 0.02 . 1 . . . . 55 LYS H . 18138 1 192 . 1 1 55 55 LYS CA C 13 56.479 0.2 . 1 . . . . 55 LYS CA . 18138 1 193 . 1 1 55 55 LYS CB C 13 32.883 0.2 . 1 . . . . 55 LYS CB . 18138 1 194 . 1 1 55 55 LYS N N 15 126.037 0.2 . 1 . . . . 55 LYS N . 18138 1 195 . 1 1 56 56 VAL H H 1 8.967 0.02 . 1 . . . . 56 VAL H . 18138 1 196 . 1 1 56 56 VAL CA C 13 58.481 0.2 . 1 . . . . 56 VAL CA . 18138 1 197 . 1 1 56 56 VAL CB C 13 34.837 0.2 . 1 . . . . 56 VAL CB . 18138 1 198 . 1 1 56 56 VAL N N 15 117.278 0.2 . 1 . . . . 56 VAL N . 18138 1 199 . 1 1 57 57 ARG H H 1 8.809 0.02 . 1 . . . . 57 ARG H . 18138 1 200 . 1 1 57 57 ARG CA C 13 55.544 0.2 . 1 . . . . 57 ARG CA . 18138 1 201 . 1 1 57 57 ARG CB C 13 33.054 0.2 . 1 . . . . 57 ARG CB . 18138 1 202 . 1 1 57 57 ARG N N 15 118.939 0.2 . 1 . . . . 57 ARG N . 18138 1 203 . 1 1 58 58 GLN H H 1 9.68 0.02 . 1 . . . . 58 GLN H . 18138 1 204 . 1 1 58 58 GLN CA C 13 56.076 0.2 . 1 . . . . 58 GLN CA . 18138 1 205 . 1 1 58 58 GLN CB C 13 30.064 0.2 . 1 . . . . 58 GLN CB . 18138 1 206 . 1 1 58 58 GLN N N 15 123.303 0.2 . 1 . . . . 58 GLN N . 18138 1 207 . 1 1 59 59 TYR H H 1 9.234 0.02 . 1 . . . . 59 TYR H . 18138 1 208 . 1 1 59 59 TYR CA C 13 57.856 0.2 . 1 . . . . 59 TYR CA . 18138 1 209 . 1 1 59 59 TYR CB C 13 41.1 0.2 . 1 . . . . 59 TYR CB . 18138 1 210 . 1 1 59 59 TYR N N 15 129.247 0.2 . 1 . . . . 59 TYR N . 18138 1 211 . 1 1 60 60 ASP H H 1 8.772 0.02 . 1 . . . . 60 ASP H . 18138 1 212 . 1 1 60 60 ASP CA C 13 53.717 0.2 . 1 . . . . 60 ASP CA . 18138 1 213 . 1 1 60 60 ASP CB C 13 43.778 0.2 . 1 . . . . 60 ASP CB . 18138 1 214 . 1 1 60 60 ASP N N 15 120.7 0.2 . 1 . . . . 60 ASP N . 18138 1 215 . 1 1 61 61 GLN H H 1 9.15 0.02 . 1 . . . . 61 GLN H . 18138 1 216 . 1 1 61 61 GLN CA C 13 53.499 0.2 . 1 . . . . 61 GLN CA . 18138 1 217 . 1 1 61 61 GLN CB C 13 26.36 0.2 . 1 . . . . 61 GLN CB . 18138 1 218 . 1 1 61 61 GLN N N 15 115.696 0.2 . 1 . . . . 61 GLN N . 18138 1 219 . 1 1 62 62 VAL H H 1 9.101 0.02 . 1 . . . . 62 VAL H . 18138 1 220 . 1 1 62 62 VAL CA C 13 60.559 0.2 . 1 . . . . 62 VAL CA . 18138 1 221 . 1 1 62 62 VAL CB C 13 33.912 0.2 . 1 . . . . 62 VAL CB . 18138 1 222 . 1 1 62 62 VAL N N 15 123.275 0.2 . 1 . . . . 62 VAL N . 18138 1 223 . 1 1 63 63 PRO CA C 13 62.146 0.2 . 1 . . . . 63 PRO CA . 18138 1 224 . 1 1 63 63 PRO CB C 13 31.533 0.2 . 1 . . . . 63 PRO CB . 18138 1 225 . 1 1 64 64 ILE H H 1 9.008 0.02 . 1 . . . . 64 ILE H . 18138 1 226 . 1 1 64 64 ILE CA C 13 59.869 0.2 . 1 . . . . 64 ILE CA . 18138 1 227 . 1 1 64 64 ILE CB C 13 42.16 0.2 . 1 . . . . 64 ILE CB . 18138 1 228 . 1 1 64 64 ILE N N 15 125.868 0.2 . 1 . . . . 64 ILE N . 18138 1 229 . 1 1 65 65 GLU H H 1 8.353 0.02 . 1 . . . . 65 GLU H . 18138 1 230 . 1 1 65 65 GLU CA C 13 54.373 0.2 . 1 . . . . 65 GLU CA . 18138 1 231 . 1 1 65 65 GLU CB C 13 32.112 0.2 . 1 . . . . 65 GLU CB . 18138 1 232 . 1 1 65 65 GLU N N 15 124.775 0.2 . 1 . . . . 65 GLU N . 18138 1 233 . 1 1 66 66 ILE H H 1 8.927 0.02 . 1 . . . . 66 ILE H . 18138 1 234 . 1 1 66 66 ILE CA C 13 60.556 0.2 . 1 . . . . 66 ILE CA . 18138 1 235 . 1 1 66 66 ILE CB C 13 40.144 0.2 . 1 . . . . 66 ILE CB . 18138 1 236 . 1 1 66 66 ILE N N 15 124.294 0.2 . 1 . . . . 66 ILE N . 18138 1 237 . 1 1 67 67 ALA H H 1 9.276 0.02 . 1 . . . . 67 ALA H . 18138 1 238 . 1 1 67 67 ALA CA C 13 53.275 0.2 . 1 . . . . 67 ALA CA . 18138 1 239 . 1 1 67 67 ALA CB C 13 17.875 0.2 . 1 . . . . 67 ALA CB . 18138 1 240 . 1 1 67 67 ALA N N 15 131.75 0.2 . 1 . . . . 67 ALA N . 18138 1 241 . 1 1 68 68 GLY H H 1 8.721 0.02 . 1 . . . . 68 GLY H . 18138 1 242 . 1 1 68 68 GLY CA C 13 45.369 0.2 . 1 . . . . 68 GLY CA . 18138 1 243 . 1 1 68 68 GLY N N 15 103.256 0.2 . 1 . . . . 68 GLY N . 18138 1 244 . 1 1 69 69 HIS H H 1 8.342 0.02 . 1 . . . . 69 HIS H . 18138 1 245 . 1 1 69 69 HIS CA C 13 54.868 0.2 . 1 . . . . 69 HIS CA . 18138 1 246 . 1 1 69 69 HIS CB C 13 29.036 0.2 . 1 . . . . 69 HIS CB . 18138 1 247 . 1 1 69 69 HIS N N 15 119.4 0.2 . 1 . . . . 69 HIS N . 18138 1 248 . 1 1 70 70 LYS H H 1 9.006 0.02 . 1 . . . . 70 LYS H . 18138 1 249 . 1 1 70 70 LYS CA C 13 57.632 0.2 . 1 . . . . 70 LYS CA . 18138 1 250 . 1 1 70 70 LYS CB C 13 32.188 0.2 . 1 . . . . 70 LYS CB . 18138 1 251 . 1 1 70 70 LYS N N 15 126.607 0.2 . 1 . . . . 70 LYS N . 18138 1 252 . 1 1 71 71 VAL H H 1 8.97 0.02 . 1 . . . . 71 VAL H . 18138 1 253 . 1 1 71 71 VAL CA C 13 59.441 0.2 . 1 . . . . 71 VAL CA . 18138 1 254 . 1 1 71 71 VAL CB C 13 35.578 0.2 . 1 . . . . 71 VAL CB . 18138 1 255 . 1 1 71 71 VAL N N 15 121.269 0.2 . 1 . . . . 71 VAL N . 18138 1 256 . 1 1 72 72 ILE H H 1 8.245 0.02 . 1 . . . . 72 ILE H . 18138 1 257 . 1 1 72 72 ILE CA C 13 60.505 0.2 . 1 . . . . 72 ILE CA . 18138 1 258 . 1 1 72 72 ILE CB C 13 40.185 0.2 . 1 . . . . 72 ILE CB . 18138 1 259 . 1 1 72 72 ILE N N 15 121.278 0.2 . 1 . . . . 72 ILE N . 18138 1 260 . 1 1 73 73 GLY H H 1 8.602 0.02 . 1 . . . . 73 GLY H . 18138 1 261 . 1 1 73 73 GLY CA C 13 45.925 0.2 . 1 . . . . 73 GLY CA . 18138 1 262 . 1 1 73 73 GLY N N 15 111.768 0.2 . 1 . . . . 73 GLY N . 18138 1 263 . 1 1 74 74 THR H H 1 8.54 0.02 . 1 . . . . 74 THR H . 18138 1 264 . 1 1 74 74 THR CA C 13 63.191 0.2 . 1 . . . . 74 THR CA . 18138 1 265 . 1 1 74 74 THR CB C 13 70.805 0.2 . 1 . . . . 74 THR CB . 18138 1 266 . 1 1 74 74 THR N N 15 117.84 0.2 . 1 . . . . 74 THR N . 18138 1 267 . 1 1 75 75 VAL H H 1 9.095 0.02 . 1 . . . . 75 VAL H . 18138 1 268 . 1 1 75 75 VAL CA C 13 60.13 0.2 . 1 . . . . 75 VAL CA . 18138 1 269 . 1 1 75 75 VAL CB C 13 35.858 0.2 . 1 . . . . 75 VAL CB . 18138 1 270 . 1 1 75 75 VAL N N 15 121.914 0.2 . 1 . . . . 75 VAL N . 18138 1 271 . 1 1 76 76 LEU H H 1 8.364 0.02 . 1 . . . . 76 LEU H . 18138 1 272 . 1 1 76 76 LEU CA C 13 52.872 0.2 . 1 . . . . 76 LEU CA . 18138 1 273 . 1 1 76 76 LEU CB C 13 41.986 0.2 . 1 . . . . 76 LEU CB . 18138 1 274 . 1 1 76 76 LEU N N 15 123.529 0.2 . 1 . . . . 76 LEU N . 18138 1 275 . 1 1 77 77 VAL H H 1 9.236 0.02 . 1 . . . . 77 VAL H . 18138 1 276 . 1 1 77 77 VAL CA C 13 60.293 0.2 . 1 . . . . 77 VAL CA . 18138 1 277 . 1 1 77 77 VAL CB C 13 35.347 0.2 . 1 . . . . 77 VAL CB . 18138 1 278 . 1 1 77 77 VAL N N 15 121.223 0.2 . 1 . . . . 77 VAL N . 18138 1 279 . 1 1 78 78 GLY H H 1 8.805 0.02 . 1 . . . . 78 GLY H . 18138 1 280 . 1 1 78 78 GLY CA C 13 45.353 0.2 . 1 . . . . 78 GLY CA . 18138 1 281 . 1 1 78 78 GLY N N 15 115.331 0.2 . 1 . . . . 78 GLY N . 18138 1 282 . 1 1 79 79 PRO CA C 13 61.568 0.2 . 1 . . . . 79 PRO CA . 18138 1 283 . 1 1 79 79 PRO CB C 13 33.042 0.2 . 1 . . . . 79 PRO CB . 18138 1 284 . 1 1 80 80 THR H H 1 8.286 0.02 . 1 . . . . 80 THR H . 18138 1 285 . 1 1 80 80 THR CA C 13 61.893 0.2 . 1 . . . . 80 THR CA . 18138 1 286 . 1 1 80 80 THR CB C 13 70.029 0.2 . 1 . . . . 80 THR CB . 18138 1 287 . 1 1 80 80 THR N N 15 119.619 0.2 . 1 . . . . 80 THR N . 18138 1 288 . 1 1 83 83 ASN H H 1 8.268 0.02 . 1 . . . . 83 ASN H . 18138 1 289 . 1 1 83 83 ASN CA C 13 53.437 0.2 . 1 . . . . 83 ASN CA . 18138 1 290 . 1 1 83 83 ASN CB C 13 38.599 0.2 . 1 . . . . 83 ASN CB . 18138 1 291 . 1 1 83 83 ASN N N 15 122.63 0.2 . 1 . . . . 83 ASN N . 18138 1 292 . 1 1 84 84 VAL H H 1 9.557 0.02 . 1 . . . . 84 VAL H . 18138 1 293 . 1 1 84 84 VAL CA C 13 61.552 0.2 . 1 . . . . 84 VAL CA . 18138 1 294 . 1 1 84 84 VAL CB C 13 36 0.2 . 1 . . . . 84 VAL CB . 18138 1 295 . 1 1 84 84 VAL N N 15 124.757 0.2 . 1 . . . . 84 VAL N . 18138 1 296 . 1 1 85 85 ILE H H 1 8.926 0.02 . 1 . . . . 85 ILE H . 18138 1 297 . 1 1 85 85 ILE CA C 13 58.901 0.2 . 1 . . . . 85 ILE CA . 18138 1 298 . 1 1 85 85 ILE CB C 13 40.454 0.2 . 1 . . . . 85 ILE CB . 18138 1 299 . 1 1 85 85 ILE N N 15 124.923 0.2 . 1 . . . . 85 ILE N . 18138 1 300 . 1 1 86 86 GLY H H 1 8.109 0.02 . 1 . . . . 86 GLY H . 18138 1 301 . 1 1 86 86 GLY CA C 13 43.532 0.2 . 1 . . . . 86 GLY CA . 18138 1 302 . 1 1 86 86 GLY N N 15 114.454 0.2 . 1 . . . . 86 GLY N . 18138 1 303 . 1 1 87 87 ARG H H 1 9.121 0.02 . 1 . . . . 87 ARG H . 18138 1 304 . 1 1 87 87 ARG CA C 13 61.178 0.2 . 1 . . . . 87 ARG CA . 18138 1 305 . 1 1 87 87 ARG CB C 13 30.467 0.2 . 1 . . . . 87 ARG CB . 18138 1 306 . 1 1 87 87 ARG N N 15 116.451 0.2 . 1 . . . . 87 ARG N . 18138 1 307 . 1 1 88 88 ASN H H 1 7.996 0.02 . 1 . . . . 88 ASN H . 18138 1 308 . 1 1 88 88 ASN CA C 13 57.028 0.2 . 1 . . . . 88 ASN CA . 18138 1 309 . 1 1 88 88 ASN CB C 13 36.748 0.2 . 1 . . . . 88 ASN CB . 18138 1 310 . 1 1 88 88 ASN N N 15 114.613 0.2 . 1 . . . . 88 ASN N . 18138 1 311 . 1 1 89 89 LEU H H 1 7.113 0.02 . 1 . . . . 89 LEU H . 18138 1 312 . 1 1 89 89 LEU CA C 13 56.017 0.2 . 1 . . . . 89 LEU CA . 18138 1 313 . 1 1 89 89 LEU CB C 13 41.933 0.2 . 1 . . . . 89 LEU CB . 18138 1 314 . 1 1 89 89 LEU N N 15 117.065 0.2 . 1 . . . . 89 LEU N . 18138 1 315 . 1 1 90 90 MET H H 1 7.806 0.02 . 1 . . . . 90 MET H . 18138 1 316 . 1 1 90 90 MET CA C 13 60.642 0.2 . 1 . . . . 90 MET CA . 18138 1 317 . 1 1 90 90 MET CB C 13 33.761 0.2 . 1 . . . . 90 MET CB . 18138 1 318 . 1 1 90 90 MET N N 15 118.083 0.2 . 1 . . . . 90 MET N . 18138 1 319 . 1 1 91 91 THR H H 1 8.175 0.02 . 1 . . . . 91 THR H . 18138 1 320 . 1 1 91 91 THR CA C 13 64.404 0.2 . 1 . . . . 91 THR CA . 18138 1 321 . 1 1 91 91 THR CB C 13 67.979 0.2 . 1 . . . . 91 THR CB . 18138 1 322 . 1 1 91 91 THR N N 15 109.24 0.2 . 1 . . . . 91 THR N . 18138 1 323 . 1 1 92 92 GLN H H 1 6.881 0.02 . 1 . . . . 92 GLN H . 18138 1 324 . 1 1 92 92 GLN CA C 13 57.549 0.2 . 1 . . . . 92 GLN CA . 18138 1 325 . 1 1 92 92 GLN CB C 13 29.326 0.2 . 1 . . . . 92 GLN CB . 18138 1 326 . 1 1 92 92 GLN N N 15 119.518 0.2 . 1 . . . . 92 GLN N . 18138 1 327 . 1 1 93 93 ILE H H 1 6.964 0.02 . 1 . . . . 93 ILE H . 18138 1 328 . 1 1 93 93 ILE CA C 13 61.017 0.2 . 1 . . . . 93 ILE CA . 18138 1 329 . 1 1 93 93 ILE CB C 13 37.309 0.2 . 1 . . . . 93 ILE CB . 18138 1 330 . 1 1 93 93 ILE N N 15 108.865 0.2 . 1 . . . . 93 ILE N . 18138 1 331 . 1 1 94 94 GLY H H 1 7.289 0.02 . 1 . . . . 94 GLY H . 18138 1 332 . 1 1 94 94 GLY CA C 13 45.98 0.2 . 1 . . . . 94 GLY CA . 18138 1 333 . 1 1 94 94 GLY N N 15 108.277 0.2 . 1 . . . . 94 GLY N . 18138 1 334 . 1 1 95 95 ALA H H 1 7.418 0.02 . 1 . . . . 95 ALA H . 18138 1 335 . 1 1 95 95 ALA CA C 13 51.735 0.2 . 1 . . . . 95 ALA CA . 18138 1 336 . 1 1 95 95 ALA CB C 13 20.052 0.2 . 1 . . . . 95 ALA CB . 18138 1 337 . 1 1 95 95 ALA N N 15 119.856 0.2 . 1 . . . . 95 ALA N . 18138 1 338 . 1 1 96 96 THR H H 1 8.99 0.02 . 1 . . . . 96 THR H . 18138 1 339 . 1 1 96 96 THR CA C 13 59.404 0.2 . 1 . . . . 96 THR CA . 18138 1 340 . 1 1 96 96 THR CB C 13 72.548 0.2 . 1 . . . . 96 THR CB . 18138 1 341 . 1 1 96 96 THR N N 15 109.034 0.2 . 1 . . . . 96 THR N . 18138 1 342 . 1 1 97 97 LEU H H 1 8.644 0.02 . 1 . . . . 97 LEU H . 18138 1 343 . 1 1 97 97 LEU CA C 13 53.414 0.2 . 1 . . . . 97 LEU CA . 18138 1 344 . 1 1 97 97 LEU CB C 13 45.857 0.2 . 1 . . . . 97 LEU CB . 18138 1 345 . 1 1 97 97 LEU N N 15 121.253 0.2 . 1 . . . . 97 LEU N . 18138 1 346 . 1 1 98 98 ASN H H 1 8.992 0.02 . 1 . . . . 98 ASN H . 18138 1 347 . 1 1 98 98 ASN CA C 13 52.55 0.2 . 1 . . . . 98 ASN CA . 18138 1 348 . 1 1 98 98 ASN CB C 13 41.905 0.2 . 1 . . . . 98 ASN CB . 18138 1 349 . 1 1 98 98 ASN N N 15 121.46 0.2 . 1 . . . . 98 ASN N . 18138 1 350 . 1 1 99 99 PHE H H 1 7.988 0.02 . 1 . . . . 99 PHE H . 18138 1 351 . 1 1 99 99 PHE CA C 13 58.678 0.2 . 1 . . . . 99 PHE CA . 18138 1 352 . 1 1 99 99 PHE CB C 13 38.035 0.2 . 1 . . . . 99 PHE CB . 18138 1 353 . 1 1 99 99 PHE N N 15 121.467 0.2 . 1 . . . . 99 PHE N . 18138 1 stop_ save_