data_6248 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6248 _Entry.Title ; NMR Structure of a Complex Between MDM2 and a Small Molecule Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-23 _Entry.Accession_date 2004-06-23 _Entry.Last_release_date 2004-11-29 _Entry.Original_release_date 2004-11-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 David Fry . C. . 6248 2 Stephen Emerson . D. . 6248 3 Stefan Palme . . . 6248 4 Binh Vu . T. . 6248 5 Chao Liu . M. . 6248 6 Frank Podlaski . . . 6248 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6248 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 373 6248 '15N chemical shifts' 114 6248 '1H chemical shifts' 760 6248 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 . . 2004-11-29 2004-06-23 original author . 6248 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1TTV 'BMRB Entry Tracking System' 6248 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6248 _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 'NMR Structure of a Complex Between MDM2 and a Small Molecule Inhibitor' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 30 _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 163 _Citation.Page_last 173 _Citation.Year 2004 _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 David Fry . C. . 6248 1 2 Stephen Emerson . D. . 6248 1 3 Stefan Palme . . . 6248 1 4 Binh Vu . T. . 6248 1 5 Chao-Min Liu . . . 6248 1 6 Frank Podlaski . . . 6248 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID MDM2 6248 1 'protein-protein interaction' 6248 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MDM2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MDM2 _Assembly.Entry_ID 6248 _Assembly.ID 1 _Assembly.Name MDM2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 6.3.2.- _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6248 1 stop_ 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 MDM2 1 $MDM2 . . . native . . . . . 6248 1 2 'IMY ligand' 2 $IMY . . . native . . . . . 6248 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MDM2 abbreviation 6248 1 MDM2 system 6248 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ubiquitin-protein ligase' 6248 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MDM2 _Entity.Sf_category entity _Entity.Sf_framecode MDM2 _Entity.Entry_ID 6248 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Double minute 2 protein' _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 ; NHISTSDQEKLVQPTPLLLS LLKSAGAQKETFTMKEVLYH LGQYIMAKQLYDEKQQHIVH CSNDPLGELFGVQEFSVKEH RRIYAMISRNLVSANVKESS EDIFGNV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; This is the Xenopus sequence which has been humanized via the following mutations: I50L, P92H, L95I. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1TTV . "Nmr Structure Of A Complex Between Mdm2 And A Small Molecule Inhibitor" . . . . . 100.00 107 100.00 100.00 3.16e-72 . . . . 6248 1 2 no PDB 1YCQ . "Xenopus Laevis Mdm2 Bound To The Transactivation Domain Of Human P53" . . . . . 100.00 107 97.20 99.07 5.33e-70 . . . . 6248 1 3 no PDB 4IPF . "The 1.7a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5045337" . . . . . 79.44 85 100.00 100.00 8.79e-55 . . . . 6248 1 4 no PDB 4J3E . "The 1.9a Crystal Structure Of Humanized Xenopus Mdm2 With Nutlin-3a" . . . . . 79.44 86 100.00 100.00 7.20e-55 . . . . 6248 1 5 no PDB 4J74 . "The 1.2a Crystal Structure Of Humanized Xenopus Mdm2 With Ro0503918 - A Nutlin Fragment" . . . . . 79.44 86 100.00 100.00 7.20e-55 . . . . 6248 1 6 no PDB 4J7D . "The 1.25a Crystal Structure Of Humanized Xenopus Mdm2 With A Nutlin Fragment, Ro5045331" . . . . . 79.44 86 100.00 100.00 7.20e-55 . . . . 6248 1 7 no PDB 4J7E . "The 1.63a Crystal Structure Of Humanized Xenopus Mdm2 With A Nutlin Fragment, Ro5524529" . . . . . 79.44 86 100.00 100.00 7.20e-55 . . . . 6248 1 8 no PDB 4JRG . "The 1.9a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5313109 - A Pyrrolidine Mdm2 Inhibitor" . . . . . 79.44 85 100.00 100.00 8.79e-55 . . . . 6248 1 9 no PDB 4JSC . "The 2.5a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5316533 - A Pyrrolidine Mdm2 Inhibitor" . . . . . 79.44 86 100.00 100.00 7.20e-55 . . . . 6248 1 10 no PDB 4LWT . "The 1.6a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5027344" . . . . . 79.44 86 100.00 100.00 7.20e-55 . . . . 6248 1 11 no PDB 4LWU . "The 1.14a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5499252" . . . . . 79.44 85 100.00 100.00 8.79e-55 . . . . 6248 1 12 no PDB 4LWV . "The 2.3a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5545353" . . . . . 79.44 85 100.00 100.00 8.79e-55 . . . . 6248 1 13 no GB AAH74153 . "MGC81897 protein [Xenopus laevis]" . . . . . 100.00 473 97.20 99.07 4.24e-67 . . . . 6248 1 14 no REF NP_001086070 . "E3 ubiquitin-protein ligase Mdm2 [Xenopus laevis]" . . . . . 100.00 473 97.20 99.07 4.24e-67 . . . . 6248 1 15 no SP P56273 . "RecName: Full=E3 ubiquitin-protein ligase Mdm2; AltName: Full=Double minute 2 protein; Short=Xdm2; AltName: Full=p53-binding pr" . . . . . 100.00 473 97.20 99.07 4.02e-67 . . . . 6248 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Double minute 2 protein' common 6248 1 'humanized-Xenopus MDM2' variant 6248 1 MDM2 abbreviation 6248 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 13 ASN . 6248 1 2 14 HIS . 6248 1 3 15 ILE . 6248 1 4 16 SER . 6248 1 5 17 THR . 6248 1 6 18 SER . 6248 1 7 19 ASP . 6248 1 8 20 GLN . 6248 1 9 21 GLU . 6248 1 10 22 LYS . 6248 1 11 23 LEU . 6248 1 12 24 VAL . 6248 1 13 25 GLN . 6248 1 14 26 PRO . 6248 1 15 27 THR . 6248 1 16 28 PRO . 6248 1 17 29 LEU . 6248 1 18 30 LEU . 6248 1 19 31 LEU . 6248 1 20 32 SER . 6248 1 21 33 LEU . 6248 1 22 34 LEU . 6248 1 23 35 LYS . 6248 1 24 36 SER . 6248 1 25 37 ALA . 6248 1 26 38 GLY . 6248 1 27 39 ALA . 6248 1 28 40 GLN . 6248 1 29 41 LYS . 6248 1 30 42 GLU . 6248 1 31 43 THR . 6248 1 32 44 PHE . 6248 1 33 45 THR . 6248 1 34 46 MET . 6248 1 35 47 LYS . 6248 1 36 48 GLU . 6248 1 37 49 VAL . 6248 1 38 50 LEU . 6248 1 39 51 TYR . 6248 1 40 52 HIS . 6248 1 41 53 LEU . 6248 1 42 54 GLY . 6248 1 43 55 GLN . 6248 1 44 56 TYR . 6248 1 45 57 ILE . 6248 1 46 58 MET . 6248 1 47 59 ALA . 6248 1 48 60 LYS . 6248 1 49 61 GLN . 6248 1 50 62 LEU . 6248 1 51 63 TYR . 6248 1 52 64 ASP . 6248 1 53 65 GLU . 6248 1 54 66 LYS . 6248 1 55 67 GLN . 6248 1 56 68 GLN . 6248 1 57 69 HIS . 6248 1 58 70 ILE . 6248 1 59 71 VAL . 6248 1 60 72 HIS . 6248 1 61 73 CYS . 6248 1 62 74 SER . 6248 1 63 75 ASN . 6248 1 64 76 ASP . 6248 1 65 77 PRO . 6248 1 66 78 LEU . 6248 1 67 79 GLY . 6248 1 68 80 GLU . 6248 1 69 81 LEU . 6248 1 70 82 PHE . 6248 1 71 83 GLY . 6248 1 72 84 VAL . 6248 1 73 85 GLN . 6248 1 74 86 GLU . 6248 1 75 87 PHE . 6248 1 76 88 SER . 6248 1 77 89 VAL . 6248 1 78 90 LYS . 6248 1 79 91 GLU . 6248 1 80 92 HIS . 6248 1 81 93 ARG . 6248 1 82 94 ARG . 6248 1 83 95 ILE . 6248 1 84 96 TYR . 6248 1 85 97 ALA . 6248 1 86 98 MET . 6248 1 87 99 ILE . 6248 1 88 100 SER . 6248 1 89 101 ARG . 6248 1 90 102 ASN . 6248 1 91 103 LEU . 6248 1 92 104 VAL . 6248 1 93 105 SER . 6248 1 94 106 ALA . 6248 1 95 107 ASN . 6248 1 96 108 VAL . 6248 1 97 109 LYS . 6248 1 98 110 GLU . 6248 1 99 111 SER . 6248 1 100 112 SER . 6248 1 101 113 GLU . 6248 1 102 114 ASP . 6248 1 103 115 ILE . 6248 1 104 116 PHE . 6248 1 105 117 GLY . 6248 1 106 118 ASN . 6248 1 107 119 VAL . 6248 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 . ASN 1 1 6248 1 . HIS 2 2 6248 1 . ILE 3 3 6248 1 . SER 4 4 6248 1 . THR 5 5 6248 1 . SER 6 6 6248 1 . ASP 7 7 6248 1 . GLN 8 8 6248 1 . GLU 9 9 6248 1 . LYS 10 10 6248 1 . LEU 11 11 6248 1 . VAL 12 12 6248 1 . GLN 13 13 6248 1 . PRO 14 14 6248 1 . THR 15 15 6248 1 . PRO 16 16 6248 1 . LEU 17 17 6248 1 . LEU 18 18 6248 1 . LEU 19 19 6248 1 . SER 20 20 6248 1 . LEU 21 21 6248 1 . LEU 22 22 6248 1 . LYS 23 23 6248 1 . SER 24 24 6248 1 . ALA 25 25 6248 1 . GLY 26 26 6248 1 . ALA 27 27 6248 1 . GLN 28 28 6248 1 . LYS 29 29 6248 1 . GLU 30 30 6248 1 . THR 31 31 6248 1 . PHE 32 32 6248 1 . THR 33 33 6248 1 . MET 34 34 6248 1 . LYS 35 35 6248 1 . GLU 36 36 6248 1 . VAL 37 37 6248 1 . LEU 38 38 6248 1 . TYR 39 39 6248 1 . HIS 40 40 6248 1 . LEU 41 41 6248 1 . GLY 42 42 6248 1 . GLN 43 43 6248 1 . TYR 44 44 6248 1 . ILE 45 45 6248 1 . MET 46 46 6248 1 . ALA 47 47 6248 1 . LYS 48 48 6248 1 . GLN 49 49 6248 1 . LEU 50 50 6248 1 . TYR 51 51 6248 1 . ASP 52 52 6248 1 . GLU 53 53 6248 1 . LYS 54 54 6248 1 . GLN 55 55 6248 1 . GLN 56 56 6248 1 . HIS 57 57 6248 1 . ILE 58 58 6248 1 . VAL 59 59 6248 1 . HIS 60 60 6248 1 . CYS 61 61 6248 1 . SER 62 62 6248 1 . ASN 63 63 6248 1 . ASP 64 64 6248 1 . PRO 65 65 6248 1 . LEU 66 66 6248 1 . GLY 67 67 6248 1 . GLU 68 68 6248 1 . LEU 69 69 6248 1 . PHE 70 70 6248 1 . GLY 71 71 6248 1 . VAL 72 72 6248 1 . GLN 73 73 6248 1 . GLU 74 74 6248 1 . PHE 75 75 6248 1 . SER 76 76 6248 1 . VAL 77 77 6248 1 . LYS 78 78 6248 1 . GLU 79 79 6248 1 . HIS 80 80 6248 1 . ARG 81 81 6248 1 . ARG 82 82 6248 1 . ILE 83 83 6248 1 . TYR 84 84 6248 1 . ALA 85 85 6248 1 . MET 86 86 6248 1 . ILE 87 87 6248 1 . SER 88 88 6248 1 . ARG 89 89 6248 1 . ASN 90 90 6248 1 . LEU 91 91 6248 1 . VAL 92 92 6248 1 . SER 93 93 6248 1 . ALA 94 94 6248 1 . ASN 95 95 6248 1 . VAL 96 96 6248 1 . LYS 97 97 6248 1 . GLU 98 98 6248 1 . SER 99 99 6248 1 . SER 100 100 6248 1 . GLU 101 101 6248 1 . ASP 102 102 6248 1 . ILE 103 103 6248 1 . PHE 104 104 6248 1 . GLY 105 105 6248 1 . ASN 106 106 6248 1 . VAL 107 107 6248 1 stop_ save_ save_IMY _Entity.Sf_category entity _Entity.Sf_framecode IMY _Entity.Entry_ID 6248 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name IMY _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID IMY _Entity.Nonpolymer_comp_label $chem_comp_IMY _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . IMY . 6248 2 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 6248 _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 $MDM2 . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . . . . . . . . . . . 6248 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 6248 _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 $MDM2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . 'pUBS 520' . . . . . . 6248 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IMY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IMY _Chem_comp.Entry_ID 6248 _Chem_comp.ID IMY _Chem_comp.Provenance . _Chem_comp.Name 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code IMY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-06-28 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IMY _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHANONE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C30 H32 Cl2 N4 O3' _Chem_comp.Formula_weight 567.506 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 23 12:00:34 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC SMILES 'OpenEye OEToolkits' 1.5.0 6248 IMY CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6248 IMY COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5 SMILES_CANONICAL CACTVS 3.341 6248 IMY COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5 SMILES CACTVS 3.341 6248 IMY InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1 InChI InChI 1.03 6248 IMY O=C(N2C(=NC(c1ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC(C)C)N5CCNCC5 SMILES ACDLabs 10.04 6248 IMY ZXIPEZDMQNYFOO-WUFINQPMSA-N InChIKey InChI 1.03 6248 IMY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(1-methylethoxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazine 'SYSTEMATIC NAME' ACDLabs 10.04 6248 IMY [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-yl-methanone 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6248 IMY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 0.685 . -11.077 . -5.302 . 3.992 -0.948 2.521 1 . 6248 IMY N2 . N2 . . N . . N 0 . . . . no no . . . . 0.811 . -10.476 . -4.081 . 3.492 -1.608 1.374 2 . 6248 IMY C3 . C3 . . C . . S 0 . . . . no no . . . . 0.701 . -9.135 . -4.218 . 4.542 -1.503 0.374 3 . 6248 IMY C4 . C4 . . C . . R 0 . . . . no no . . . . 0.481 . -8.905 . -5.735 . 5.294 -0.246 0.864 4 . 6248 IMY N5 . N5 . . N . . N 0 . . . . no no . . . . 0.488 . -10.141 . -6.281 . 5.036 -0.194 2.333 5 . 6248 IMY C13 . C13 . . C . . N 0 . . . . yes no . . . . -0.382 . -8.581 . -3.285 . 5.380 -2.768 0.248 6 . 6248 IMY C14 . C14 . . C . . N 0 . . . . yes no . . . . -0.435 . -7.220 . -2.999 . 6.022 -3.052 -0.953 7 . 6248 IMY C15 . C15 . . C . . N 0 . . . . yes no . . . . -1.413 . -6.710 . -2.155 . 6.791 -4.210 -1.069 8 . 6248 IMY C16 . C16 . . C . . N 0 . . . . yes no . . . . -2.352 . -7.563 . -1.589 . 6.913 -5.078 0.017 9 . 6248 IMY C17 . C17 . . C . . N 0 . . . . yes no . . . . -2.310 . -8.923 . -1.867 . 6.266 -4.788 1.218 10 . 6248 IMY C18 . C18 . . C . . N 0 . . . . yes no . . . . -1.329 . -9.427 . -2.711 . 5.497 -3.629 1.334 11 . 6248 IMY CL16 . CL16 . . CL . . N 0 . . . . no no . . . . -3.587 . -6.925 . -0.526 . 7.860 -6.508 -0.126 12 . 6248 IMY C20 . C20 . . C . . N 0 . . . . yes no . . . . -0.709 . -6.972 . -6.869 . 7.741 -0.674 1.282 13 . 6248 IMY C21 . C21 . . C . . N 0 . . . . yes no . . . . -1.858 . -6.279 . -7.225 . 9.082 -0.574 0.910 14 . 6248 IMY C22 . C22 . . C . . N 0 . . . . yes no . . . . -3.104 . -6.758 . -6.840 . 9.430 0.061 -0.282 15 . 6248 IMY C23 . C23 . . C . . N 0 . . . . yes no . . . . -3.196 . -7.931 . -6.100 . 8.437 0.597 -1.102 16 . 6248 IMY C24 . C24 . . C . . N 0 . . . . yes no . . . . -2.043 . -8.620 . -5.748 . 7.096 0.498 -0.731 17 . 6248 IMY C19 . C19 . . C . . N 0 . . . . yes no . . . . -0.791 . -8.147 . -6.129 . 6.747 -0.138 0.462 18 . 6248 IMY CL22 . CL22 . . CL . . N 0 . . . . no no . . . . -4.553 . -5.885 . -7.282 . 11.084 0.185 -0.740 19 . 6248 IMY C28 . C28 . . C . . N 0 . . . . yes no . . . . 1.416 . -14.709 . -4.796 . 3.266 -2.376 5.939 20 . 6248 IMY C29 . C29 . . C . . N 0 . . . . yes no . . . . 1.345 . -13.317 . -4.557 . 3.834 -2.199 4.677 21 . 6248 IMY C34 . C34 . . C . . N 0 . . . . yes no . . . . 0.751 . -12.468 . -5.525 . 3.407 -1.153 3.854 22 . 6248 IMY C25 . C25 . . C . . N 0 . . . . yes no . . . . 0.239 . -13.011 . -6.705 . 2.407 -0.285 4.303 23 . 6248 IMY C26 . C26 . . C . . N 0 . . . . yes no . . . . 0.300 . -14.377 . -6.951 . 1.839 -0.462 5.565 24 . 6248 IMY C27 . C27 . . C . . N 0 . . . . yes no . . . . 0.891 . -15.242 . -5.998 . 2.269 -1.507 6.383 25 . 6248 IMY O3 . O3 . . O . . N 0 . . . . no no . . . . 1.845 . -12.796 . -3.401 . 4.807 -3.057 4.262 26 . 6248 IMY C31 . C31 . . C . . N 0 . . . . no no . . . . 0.828 . -12.750 . -2.404 . 5.637 -3.632 5.269 27 . 6248 IMY C32 . C32 . . C . . N 0 . . . . no no . . . . 0.604 . -14.139 . -1.823 . 5.474 -5.144 5.251 28 . 6248 IMY C33 . C33 . . C . . N 0 . . . . no no . . . . 1.226 . -11.766 . -1.314 . 7.080 -3.215 5.027 29 . 6248 IMY O2 . O2 . . O . . N 0 . . . . no no . . . . 0.961 . -16.580 . -6.238 . 1.715 -1.680 7.614 30 . 6248 IMY C30 . C30 . . C . . N 0 . . . . no no . . . . -0.333 . -17.153 . -6.134 . 2.200 -2.768 8.398 31 . 6248 IMY C2 . C2 . . C . . N 0 . . . . no no . . . . . . . . . . 2.347 -2.408 1.149 32 . 6248 IMY O1 . O1 . . O . . N 0 . . . . no no . . . . . . . . . . 2.344 -3.306 0.300 33 . 6248 IMY N1 . N1 . . N . . N 0 . . . . no no . . . . . . . . . . 1.240 -2.136 1.967 34 . 6248 IMY C5 . C5 . . C . . N 0 . . . . no no . . . . . . . . . . 0.019 -2.929 1.836 35 . 6248 IMY C6 . C6 . . C . . N 0 . . . . no no . . . . . . . . . . -1.148 -2.051 1.392 36 . 6248 IMY N3 . N3 . . N . . N 0 . . . . no no . . . . . . . . . . -1.321 -0.915 2.302 37 . 6248 IMY C7 . C7 . . C . . N 0 . . . . no no . . . . . . . . . . -0.097 -0.113 2.378 38 . 6248 IMY C8 . C8 . . C . . N 0 . . . . no no . . . . . . . . . . 1.099 -0.956 2.827 39 . 6248 IMY H3 . H3 . . H . . N 0 . . . . no no . . . . 1.594 . -8.574 . -3.905 . 4.087 -1.332 -0.609 40 . 6248 IMY H4 . H4 . . H . . N 0 . . . . no no . . . . 1.277 . -8.242 . -6.105 . 4.804 0.641 0.440 41 . 6248 IMY H14 . H14 . . H . . N 0 . . . . no no . . . . 0.292 . -6.553 . -3.438 . 5.933 -2.382 -1.804 42 . 6248 IMY H15 . H15 . . H . . N 0 . . . . no no . . . . -1.443 . -5.652 . -1.939 . 7.290 -4.424 -2.011 43 . 6248 IMY H17 . H17 . . H . . N 0 . . . . no no . . . . -3.039 . -9.588 . -1.428 . 6.352 -5.455 2.072 44 . 6248 IMY H18 . H18 . . H . . N 0 . . . . no no . . . . -1.300 . -10.485 . -2.925 . 4.997 -3.411 2.273 45 . 6248 IMY H20 . H20 . . H . . N 0 . . . . no no . . . . 0.258 . -6.595 . -7.169 . 7.480 -1.170 2.212 46 . 6248 IMY H21 . H21 . . H . . N 0 . . . . no no . . . . -1.783 . -5.368 . -7.801 . 9.845 -0.996 1.559 47 . 6248 IMY H23 . H23 . . H . . N 0 . . . . no no . . . . -4.163 . -8.306 . -5.799 . 8.693 1.095 -2.034 48 . 6248 IMY H24 . H24 . . H . . N 0 . . . . no no . . . . -2.119 . -9.531 . -5.173 . 6.330 0.918 -1.376 49 . 6248 IMY H28 . H28 . . H . . N 0 . . . . no no . . . . 1.869 . -15.363 . -4.065 . 3.600 -3.190 6.577 50 . 6248 IMY H25 . H25 . . H . . N 0 . . . . no no . . . . -0.212 . -12.359 . -7.438 . 2.065 0.533 3.675 51 . 6248 IMY H26 . H26 . . H . . N 0 . . . . no no . . . . -0.103 . -14.779 . -7.869 . 1.063 0.218 5.905 52 . 6248 IMY H31 . H31 . . H . . N 0 . . . . no no . . . . -0.115 . -12.411 . -2.858 . 5.301 -3.239 6.234 53 . 6248 IMY H321 . H321 . . H . . N 0 . . . . no no . . . . 0.550 . -14.874 . -2.639 . 6.076 -5.618 6.032 54 . 6248 IMY H322 . H322 . . H . . N 0 . . . . no no . . . . 1.438 . -14.395 . -1.154 . 4.424 -5.415 5.404 55 . 6248 IMY H323 . H323 . . H . . N 0 . . . . no no . . . . -0.338 . -14.151 . -1.256 . 5.768 -5.561 4.281 56 . 6248 IMY H331 . H331 . . H . . N 0 . . . . no no . . . . 1.322 . -12.298 . -0.356 . 7.744 -3.615 5.799 57 . 6248 IMY H332 . H332 . . H . . N 0 . . . . no no . . . . 2.189 . -11.301 . -1.573 . 7.166 -2.123 5.023 58 . 6248 IMY H333 . H333 . . H . . N 0 . . . . no no . . . . 0.455 . -10.987 . -1.224 . 7.431 -3.561 4.048 59 . 6248 IMY H30 . H30 . . H . . N 0 . . . . no no . . . . -0.585 . -17.301 . -5.074 . 3.284 -2.682 8.511 60 . 6248 IMY H301 . H301 . . H . . N 0 . . . . no no . . . . -1.070 . -16.479 . -6.595 . 1.949 -3.712 7.908 61 . 6248 IMY H302 . H302 . . H . . N 0 . . . . no no . . . . -0.347 . -18.123 . -6.653 . 1.729 -2.735 9.383 62 . 6248 IMY H51 . H51 . . H . . N 0 . . . . no no . . . . . . . . . . -0.187 -3.373 2.818 63 . 6248 IMY H52 . H52 . . H . . N 0 . . . . no no . . . . . . . . . . 0.162 -3.752 1.129 64 . 6248 IMY H61 . H61 . . H . . N 0 . . . . no no . . . . . . . . . . -0.982 -1.687 0.370 65 . 6248 IMY H62 . H62 . . H . . N 0 . . . . no no . . . . . . . . . . -2.067 -2.645 1.382 66 . 6248 IMY HN3 . HN3 . . H . . N 0 . . . . no no . . . . . . . . . . -2.088 -0.331 1.969 67 . 6248 IMY H71 . H71 . . H . . N 0 . . . . no no . . . . . . . . . . -0.250 0.707 3.089 68 . 6248 IMY H72 . H72 . . H . . N 0 . . . . no no . . . . . . . . . . 0.107 0.339 1.400 69 . 6248 IMY H81 . H81 . . H . . N 0 . . . . no no . . . . . . . . . . 1.992 -0.328 2.795 70 . 6248 IMY H82 . H82 . . H . . N 0 . . . . no no . . . . . . . . . . 0.958 -1.308 3.855 71 . 6248 IMY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 N2 no N 1 . 6248 IMY 2 . DOUB C1 N5 no N 2 . 6248 IMY 3 . SING C1 C34 no N 3 . 6248 IMY 4 . SING N2 C3 no N 4 . 6248 IMY 5 . SING N2 C2 no N 5 . 6248 IMY 6 . SING C3 C4 no N 6 . 6248 IMY 7 . SING C3 C13 no N 7 . 6248 IMY 8 . SING C3 H3 no N 8 . 6248 IMY 9 . SING C4 N5 no N 9 . 6248 IMY 10 . SING C4 C19 no N 10 . 6248 IMY 11 . SING C4 H4 no N 11 . 6248 IMY 12 . SING C13 C14 yes N 12 . 6248 IMY 13 . DOUB C13 C18 yes N 13 . 6248 IMY 14 . DOUB C14 C15 yes N 14 . 6248 IMY 15 . SING C14 H14 no N 15 . 6248 IMY 16 . SING C15 C16 yes N 16 . 6248 IMY 17 . SING C15 H15 no N 17 . 6248 IMY 18 . DOUB C16 C17 yes N 18 . 6248 IMY 19 . SING C16 CL16 no N 19 . 6248 IMY 20 . SING C17 C18 yes N 20 . 6248 IMY 21 . SING C17 H17 no N 21 . 6248 IMY 22 . SING C18 H18 no N 22 . 6248 IMY 23 . SING C20 C21 yes N 23 . 6248 IMY 24 . DOUB C20 C19 yes N 24 . 6248 IMY 25 . SING C20 H20 no N 25 . 6248 IMY 26 . DOUB C21 C22 yes N 26 . 6248 IMY 27 . SING C21 H21 no N 27 . 6248 IMY 28 . SING C22 C23 yes N 28 . 6248 IMY 29 . SING C22 CL22 no N 29 . 6248 IMY 30 . DOUB C23 C24 yes N 30 . 6248 IMY 31 . SING C23 H23 no N 31 . 6248 IMY 32 . SING C24 C19 yes N 32 . 6248 IMY 33 . SING C24 H24 no N 33 . 6248 IMY 34 . DOUB C28 C29 yes N 34 . 6248 IMY 35 . SING C28 C27 yes N 35 . 6248 IMY 36 . SING C28 H28 no N 36 . 6248 IMY 37 . SING C29 C34 yes N 37 . 6248 IMY 38 . SING C29 O3 no N 38 . 6248 IMY 39 . DOUB C34 C25 yes N 39 . 6248 IMY 40 . SING C25 C26 yes N 40 . 6248 IMY 41 . SING C25 H25 no N 41 . 6248 IMY 42 . DOUB C26 C27 yes N 42 . 6248 IMY 43 . SING C26 H26 no N 43 . 6248 IMY 44 . SING C27 O2 no N 44 . 6248 IMY 45 . SING O3 C31 no N 45 . 6248 IMY 46 . SING C31 C32 no N 46 . 6248 IMY 47 . SING C31 C33 no N 47 . 6248 IMY 48 . SING C31 H31 no N 48 . 6248 IMY 49 . SING C32 H321 no N 49 . 6248 IMY 50 . SING C32 H322 no N 50 . 6248 IMY 51 . SING C32 H323 no N 51 . 6248 IMY 52 . SING C33 H331 no N 52 . 6248 IMY 53 . SING C33 H332 no N 53 . 6248 IMY 54 . SING C33 H333 no N 54 . 6248 IMY 55 . SING O2 C30 no N 55 . 6248 IMY 56 . SING C30 H30 no N 56 . 6248 IMY 57 . SING C30 H301 no N 57 . 6248 IMY 58 . SING C30 H302 no N 58 . 6248 IMY 59 . DOUB C2 O1 no N 59 . 6248 IMY 60 . SING C2 N1 no N 60 . 6248 IMY 61 . SING N1 C5 no N 61 . 6248 IMY 62 . SING N1 C8 no N 62 . 6248 IMY 63 . SING C5 C6 no N 63 . 6248 IMY 64 . SING C5 H51 no N 64 . 6248 IMY 65 . SING C5 H52 no N 65 . 6248 IMY 66 . SING C6 N3 no N 66 . 6248 IMY 67 . SING C6 H61 no N 67 . 6248 IMY 68 . SING C6 H62 no N 68 . 6248 IMY 69 . SING N3 C7 no N 69 . 6248 IMY 70 . SING N3 HN3 no N 70 . 6248 IMY 71 . SING C7 C8 no N 71 . 6248 IMY 72 . SING C7 H71 no N 72 . 6248 IMY 73 . SING C7 H72 no N 73 . 6248 IMY 74 . SING C8 H81 no N 74 . 6248 IMY 75 . SING C8 H82 no N 75 . 6248 IMY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 6248 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Double minute 2 protein' '[U-13C; U-15N]' . . 1 $MDM2 . . 0.6 . . mM . . . . 6248 1 2 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE . . . 2 $IMY . . 0.6 . . mM . . . . 6248 1 3 MES [d-13] . . . . . . 50 . . mM . . . . 6248 1 4 KCl . . . . . . . 150 . . mM . . . . 6248 1 5 DTT [d-10] . . . . . . 50 . . mM . . . . 6248 1 6 NaN3 . . . . . . . 1.5 . . mM . . . . 6248 1 7 D2O . . . . . . . 8 . . % . . . . 6248 1 stop_ save_ ####################### # Sample conditions # ####################### save_Condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Condition_1 _Sample_condition_list.Entry_ID 6248 _Sample_condition_list.ID 1 _Sample_condition_list.Details '630uL sample in a Wilmad 535-PP tube.' 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 7.0 0.02 na 6248 1 temperature 293 0.1 K 6248 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 6248 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details Accelrys loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data processing' 6248 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6248 _Software.ID 2 _Software.Name NMRView _Software.Version 5.0.3 _Software.Details 'Johnson and Blevins' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' 6248 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6248 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6248 _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 NMR_spectrometer Varian Inova . 600 . . . 6248 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 6248 _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 1H-15N-HSQC . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6248 1 2 1H-1H-15N-NOESY-HSQC . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6248 1 3 1H-1H-15N-TOCSY-HSQC . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6248 1 4 1H-1H-13C-HCCH-TOCSY . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6248 1 5 HNCACB . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6248 1 6 CBCACONH . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6248 1 7 13C/15N-filtered-1H-1H-NOESY . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6248 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6248 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H-15N-HSQC _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 $NMR_spectrometer _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_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6248 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 1H-1H-15N-NOESY-HSQC _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 $NMR_spectrometer _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_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6248 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 1H-1H-15N-TOCSY-HSQC _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 $NMR_spectrometer _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_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6248 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 1H-1H-13C-HCCH-TOCSY _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 $NMR_spectrometer _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_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6248 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _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 $NMR_spectrometer _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_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6248 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCACONH _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 $NMR_spectrometer _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_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6248 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 13C/15N-filtered-1H-1H-NOESY _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 $NMR_spectrometer _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 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6248 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6248 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 external cylindrical parallel 1 $entry_citation . . 1 $entry_citation 6248 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6248 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_Chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 6248 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 1H-15N-HSQC 1 $Sample_1 . 6248 1 2 1H-1H-15N-NOESY-HSQC 1 $Sample_1 . 6248 1 3 1H-1H-15N-TOCSY-HSQC 1 $Sample_1 . 6248 1 4 1H-1H-13C-HCCH-TOCSY 1 $Sample_1 . 6248 1 5 HNCACB 1 $Sample_1 . 6248 1 6 CBCACONH 1 $Sample_1 . 6248 1 7 13C/15N-filtered-1H-1H-NOESY 1 $Sample_1 . 6248 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 2 2 HIS N N 15 121.52 0.2 . 1 . . . . . . . . 6248 1 2 . 1 1 2 2 HIS H H 1 8.20 0.02 . 1 . . . . . . . . 6248 1 3 . 1 1 2 2 HIS CA C 13 55.91 0.2 . 1 . . . . . . . . 6248 1 4 . 1 1 2 2 HIS HA H 1 4.60 0.02 . 1 . . . . . . . . 6248 1 5 . 1 1 2 2 HIS CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 6 . 1 1 2 2 HIS HB2 H 1 3.09 0.02 . 1 . . . . . . . . 6248 1 7 . 1 1 2 2 HIS HB3 H 1 3.09 0.02 . 1 . . . . . . . . 6248 1 8 . 1 1 3 3 ILE N N 15 124.33 0.2 . 1 . . . . . . . . 6248 1 9 . 1 1 3 3 ILE H H 1 8.16 0.02 . 1 . . . . . . . . 6248 1 10 . 1 1 3 3 ILE CA C 13 60.41 0.2 . 1 . . . . . . . . 6248 1 11 . 1 1 3 3 ILE HA H 1 4.19 0.02 . 1 . . . . . . . . 6248 1 12 . 1 1 3 3 ILE CB C 13 38.48 0.2 . 1 . . . . . . . . 6248 1 13 . 1 1 3 3 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 6248 1 14 . 1 1 3 3 ILE CG1 C 13 27.06 0.2 . 1 . . . . . . . . 6248 1 15 . 1 1 3 3 ILE HG12 H 1 1.40 0.02 . 1 . . . . . . . . 6248 1 16 . 1 1 3 3 ILE HG13 H 1 1.12 0.02 . 1 . . . . . . . . 6248 1 17 . 1 1 3 3 ILE CG2 C 13 17.22 0.2 . 1 . . . . . . . . 6248 1 18 . 1 1 3 3 ILE HG21 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 19 . 1 1 3 3 ILE HG22 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 20 . 1 1 3 3 ILE HG23 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 21 . 1 1 3 3 ILE CD1 C 13 12.84 0.2 . 1 . . . . . . . . 6248 1 22 . 1 1 3 3 ILE HD11 H 1 0.80 0.02 . 1 . . . . . . . . 6248 1 23 . 1 1 3 3 ILE HD12 H 1 0.80 0.02 . 1 . . . . . . . . 6248 1 24 . 1 1 3 3 ILE HD13 H 1 0.80 0.02 . 1 . . . . . . . . 6248 1 25 . 1 1 4 4 SER N N 15 122.55 0.2 . 1 . . . . . . . . 6248 1 26 . 1 1 4 4 SER H H 1 8.64 0.02 . 1 . . . . . . . . 6248 1 27 . 1 1 4 4 SER CA C 13 57.60 0.2 . 1 . . . . . . . . 6248 1 28 . 1 1 4 4 SER HA H 1 4.57 0.02 . 1 . . . . . . . . 6248 1 29 . 1 1 5 5 THR N N 15 118.05 0.2 . 1 . . . . . . . . 6248 1 30 . 1 1 5 5 THR H H 1 8.40 0.02 . 1 . . . . . . . . 6248 1 31 . 1 1 5 5 THR CA C 13 62.66 0.2 . 1 . . . . . . . . 6248 1 32 . 1 1 5 5 THR HA H 1 4.34 0.02 . 1 . . . . . . . . 6248 1 33 . 1 1 5 5 THR CB C 13 69.41 0.2 . 1 . . . . . . . . 6248 1 34 . 1 1 5 5 THR HB H 1 4.31 0.02 . 1 . . . . . . . . 6248 1 35 . 1 1 5 5 THR CG2 C 13 21.60 0.2 . 1 . . . . . . . . 6248 1 36 . 1 1 5 5 THR HG21 H 1 1.23 0.02 . 1 . . . . . . . . 6248 1 37 . 1 1 5 5 THR HG22 H 1 1.23 0.02 . 1 . . . . . . . . 6248 1 38 . 1 1 5 5 THR HG23 H 1 1.23 0.02 . 1 . . . . . . . . 6248 1 39 . 1 1 6 6 SER N N 15 118.90 0.2 . 1 . . . . . . . . 6248 1 40 . 1 1 6 6 SER H H 1 8.35 0.02 . 1 . . . . . . . . 6248 1 41 . 1 1 6 6 SER CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 42 . 1 1 6 6 SER HA H 1 4.45 0.02 . 1 . . . . . . . . 6248 1 43 . 1 1 6 6 SER CB C 13 63.79 0.2 . 1 . . . . . . . . 6248 1 44 . 1 1 6 6 SER HB2 H 1 3.82 0.02 . 1 . . . . . . . . 6248 1 45 . 1 1 6 6 SER HB3 H 1 3.82 0.02 . 1 . . . . . . . . 6248 1 46 . 1 1 7 7 ASP N N 15 124.05 0.2 . 1 . . . . . . . . 6248 1 47 . 1 1 7 7 ASP H H 1 8.33 0.02 . 1 . . . . . . . . 6248 1 48 . 1 1 7 7 ASP CA C 13 54.79 0.2 . 1 . . . . . . . . 6248 1 49 . 1 1 7 7 ASP HB2 H 1 2.72 0.02 . 1 . . . . . . . . 6248 1 50 . 1 1 7 7 ASP HB3 H 1 2.72 0.02 . 1 . . . . . . . . 6248 1 51 . 1 1 8 8 GLN N N 15 120.96 0.2 . 1 . . . . . . . . 6248 1 52 . 1 1 8 8 GLN H H 1 8.22 0.02 . 1 . . . . . . . . 6248 1 53 . 1 1 8 8 GLN CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 54 . 1 1 8 8 GLN HA H 1 4.27 0.02 . 1 . . . . . . . . 6248 1 55 . 1 1 8 8 GLN CB C 13 29.25 0.2 . 1 . . . . . . . . 6248 1 56 . 1 1 8 8 GLN HB2 H 1 2.10 0.02 . 1 . . . . . . . . 6248 1 57 . 1 1 8 8 GLN HB3 H 1 2.21 0.02 . 1 . . . . . . . . 6248 1 58 . 1 1 8 8 GLN CG C 13 34.72 0.2 . 1 . . . . . . . . 6248 1 59 . 1 1 8 8 GLN HG2 H 1 2.45 0.02 . 1 . . . . . . . . 6248 1 60 . 1 1 8 8 GLN HG3 H 1 2.40 0.02 . 1 . . . . . . . . 6248 1 61 . 1 1 8 8 GLN NE2 N 15 114.21 0.2 . 1 . . . . . . . . 6248 1 62 . 1 1 8 8 GLN HE21 H 1 7.56 0.02 . 2 . . . . . . . . 6248 1 63 . 1 1 8 8 GLN HE22 H 1 6.89 0.02 . 2 . . . . . . . . 6248 1 64 . 1 1 9 9 GLU N N 15 121.05 0.2 . 1 . . . . . . . . 6248 1 65 . 1 1 9 9 GLU H H 1 8.20 0.02 . 1 . . . . . . . . 6248 1 66 . 1 1 9 9 GLU CA C 13 55.91 0.2 . 1 . . . . . . . . 6248 1 67 . 1 1 9 9 GLU HA H 1 4.41 0.02 . 1 . . . . . . . . 6248 1 68 . 1 1 9 9 GLU CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 69 . 1 1 9 9 GLU HB2 H 1 1.96 0.02 . 1 . . . . . . . . 6248 1 70 . 1 1 9 9 GLU HB3 H 1 2.20 0.02 . 1 . . . . . . . . 6248 1 71 . 1 1 9 9 GLU CG C 13 36.36 0.2 . 1 . . . . . . . . 6248 1 72 . 1 1 9 9 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 6248 1 73 . 1 1 9 9 GLU HG3 H 1 2.30 0.02 . 1 . . . . . . . . 6248 1 74 . 1 1 10 10 LYS N N 15 123.49 0.2 . 1 . . . . . . . . 6248 1 75 . 1 1 10 10 LYS H H 1 7.87 0.02 . 1 . . . . . . . . 6248 1 76 . 1 1 10 10 LYS CA C 13 55.91 0.2 . 1 . . . . . . . . 6248 1 77 . 1 1 10 10 LYS HA H 1 4.25 0.02 . 1 . . . . . . . . 6248 1 78 . 1 1 10 10 LYS CB C 13 32.85 0.2 . 1 . . . . . . . . 6248 1 79 . 1 1 10 10 LYS HB2 H 1 1.85 0.02 . 1 . . . . . . . . 6248 1 80 . 1 1 10 10 LYS HB3 H 1 1.85 0.02 . 1 . . . . . . . . 6248 1 81 . 1 1 10 10 LYS CG C 13 24.88 0.2 . 1 . . . . . . . . 6248 1 82 . 1 1 10 10 LYS HG2 H 1 1.50 0.02 . 1 . . . . . . . . 6248 1 83 . 1 1 10 10 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 6248 1 84 . 1 1 10 10 LYS CD C 13 29.25 0.2 . 1 . . . . . . . . 6248 1 85 . 1 1 10 10 LYS HD2 H 1 1.73 0.02 . 1 . . . . . . . . 6248 1 86 . 1 1 10 10 LYS HD3 H 1 1.73 0.02 . 1 . . . . . . . . 6248 1 87 . 1 1 10 10 LYS CE C 13 42.38 0.2 . 1 . . . . . . . . 6248 1 88 . 1 1 10 10 LYS HE2 H 1 3.02 0.02 . 1 . . . . . . . . 6248 1 89 . 1 1 10 10 LYS HE3 H 1 3.02 0.02 . 1 . . . . . . . . 6248 1 90 . 1 1 11 11 LEU N N 15 125.18 0.2 . 1 . . . . . . . . 6248 1 91 . 1 1 11 11 LEU H H 1 8.33 0.02 . 1 . . . . . . . . 6248 1 92 . 1 1 11 11 LEU CA C 13 54.23 0.2 . 1 . . . . . . . . 6248 1 93 . 1 1 11 11 LEU HA H 1 4.76 0.02 . 1 . . . . . . . . 6248 1 94 . 1 1 11 11 LEU CB C 13 42.42 0.2 . 1 . . . . . . . . 6248 1 95 . 1 1 11 11 LEU HB2 H 1 1.35 0.02 . 1 . . . . . . . . 6248 1 96 . 1 1 11 11 LEU HB3 H 1 1.72 0.02 . 1 . . . . . . . . 6248 1 97 . 1 1 11 11 LEU CG C 13 27.06 0.2 . 1 . . . . . . . . 6248 1 98 . 1 1 11 11 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . 6248 1 99 . 1 1 11 11 LEU CD1 C 13 25.42 0.2 . 1 . . . . . . . . 6248 1 100 . 1 1 11 11 LEU HD11 H 1 0.88 0.02 . 1 . . . . . . . . 6248 1 101 . 1 1 11 11 LEU HD12 H 1 0.88 0.02 . 1 . . . . . . . . 6248 1 102 . 1 1 11 11 LEU HD13 H 1 0.88 0.02 . 1 . . . . . . . . 6248 1 103 . 1 1 11 11 LEU CD2 C 13 23.23 0.2 . 1 . . . . . . . . 6248 1 104 . 1 1 11 11 LEU HD21 H 1 0.78 0.02 . 1 . . . . . . . . 6248 1 105 . 1 1 11 11 LEU HD22 H 1 0.78 0.02 . 1 . . . . . . . . 6248 1 106 . 1 1 11 11 LEU HD23 H 1 0.78 0.02 . 1 . . . . . . . . 6248 1 107 . 1 1 12 12 VAL N N 15 118.15 0.2 . 1 . . . . . . . . 6248 1 108 . 1 1 12 12 VAL H H 1 9.65 0.02 . 1 . . . . . . . . 6248 1 109 . 1 1 12 12 VAL CA C 13 58.73 0.2 . 1 . . . . . . . . 6248 1 110 . 1 1 12 12 VAL HA H 1 4.81 0.02 . 1 . . . . . . . . 6248 1 111 . 1 1 12 12 VAL CB C 13 35.10 0.2 . 1 . . . . . . . . 6248 1 112 . 1 1 12 12 VAL HB H 1 2.20 0.02 . 1 . . . . . . . . 6248 1 113 . 1 1 12 12 VAL CG1 C 13 21.60 0.2 . 1 . . . . . . . . 6248 1 114 . 1 1 12 12 VAL HG11 H 1 0.90 0.02 . 1 . . . . . . . . 6248 1 115 . 1 1 12 12 VAL HG12 H 1 0.90 0.02 . 1 . . . . . . . . 6248 1 116 . 1 1 12 12 VAL HG13 H 1 0.90 0.02 . 1 . . . . . . . . 6248 1 117 . 1 1 12 12 VAL CG2 C 13 18.31 0.2 . 1 . . . . . . . . 6248 1 118 . 1 1 12 12 VAL HG21 H 1 0.74 0.02 . 1 . . . . . . . . 6248 1 119 . 1 1 12 12 VAL HG22 H 1 0.74 0.02 . 1 . . . . . . . . 6248 1 120 . 1 1 12 12 VAL HG23 H 1 0.74 0.02 . 1 . . . . . . . . 6248 1 121 . 1 1 13 13 GLN N N 15 123.12 0.2 . 1 . . . . . . . . 6248 1 122 . 1 1 13 13 GLN H H 1 8.99 0.02 . 1 . . . . . . . . 6248 1 123 . 1 1 13 13 GLN CA C 13 51.41 0.2 . 1 . . . . . . . . 6248 1 124 . 1 1 13 13 GLN HA H 1 5.27 0.02 . 1 . . . . . . . . 6248 1 125 . 1 1 13 13 GLN CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 126 . 1 1 13 13 GLN HB2 H 1 2.20 0.02 . 1 . . . . . . . . 6248 1 127 . 1 1 13 13 GLN HB3 H 1 1.99 0.02 . 1 . . . . . . . . 6248 1 128 . 1 1 13 13 GLN CG C 13 33.62 0.2 . 1 . . . . . . . . 6248 1 129 . 1 1 13 13 GLN HG2 H 1 2.36 0.02 . 1 . . . . . . . . 6248 1 130 . 1 1 13 13 GLN HG3 H 1 2.36 0.02 . 1 . . . . . . . . 6248 1 131 . 1 1 13 13 GLN NE2 N 15 113.18 0.2 . 1 . . . . . . . . 6248 1 132 . 1 1 13 13 GLN HE21 H 1 7.56 0.02 . 2 . . . . . . . . 6248 1 133 . 1 1 13 13 GLN HE22 H 1 6.94 0.02 . 2 . . . . . . . . 6248 1 134 . 1 1 14 14 PRO CA C 13 62.10 0.2 . 1 . . . . . . . . 6248 1 135 . 1 1 14 14 PRO HA H 1 5.05 0.02 . 1 . . . . . . . . 6248 1 136 . 1 1 14 14 PRO CB C 13 32.29 0.2 . 1 . . . . . . . . 6248 1 137 . 1 1 14 14 PRO HB2 H 1 2.01 0.02 . 1 . . . . . . . . 6248 1 138 . 1 1 14 14 PRO HB3 H 1 2.01 0.02 . 1 . . . . . . . . 6248 1 139 . 1 1 14 14 PRO CG C 13 27.61 0.2 . 1 . . . . . . . . 6248 1 140 . 1 1 14 14 PRO HG2 H 1 1.92 0.02 . 2 . . . . . . . . 6248 1 141 . 1 1 14 14 PRO HG3 H 1 1.50 0.02 . 2 . . . . . . . . 6248 1 142 . 1 1 14 14 PRO CD C 13 50.85 0.2 . 1 . . . . . . . . 6248 1 143 . 1 1 14 14 PRO HD2 H 1 3.82 0.02 . 1 . . . . . . . . 6248 1 144 . 1 1 14 14 PRO HD3 H 1 4.18 0.02 . 1 . . . . . . . . 6248 1 145 . 1 1 15 15 THR N N 15 114.49 0.2 . 1 . . . . . . . . 6248 1 146 . 1 1 15 15 THR H H 1 8.06 0.02 . 1 . . . . . . . . 6248 1 147 . 1 1 15 15 THR CA C 13 60.98 0.2 . 1 . . . . . . . . 6248 1 148 . 1 1 15 15 THR HA H 1 4.36 0.02 . 1 . . . . . . . . 6248 1 149 . 1 1 15 15 THR CB C 13 67.16 0.2 . 1 . . . . . . . . 6248 1 150 . 1 1 15 15 THR CG2 C 13 22.14 0.2 . 1 . . . . . . . . 6248 1 151 . 1 1 15 15 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . 6248 1 152 . 1 1 15 15 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . 6248 1 153 . 1 1 15 15 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . 6248 1 154 . 1 1 16 16 PRO CA C 13 66.60 0.2 . 1 . . . . . . . . 6248 1 155 . 1 1 16 16 PRO HA H 1 4.17 0.02 . 1 . . . . . . . . 6248 1 156 . 1 1 16 16 PRO CB C 13 32.29 0.2 . 1 . . . . . . . . 6248 1 157 . 1 1 16 16 PRO HB2 H 1 1.93 0.02 . 1 . . . . . . . . 6248 1 158 . 1 1 16 16 PRO HB3 H 1 2.43 0.02 . 1 . . . . . . . . 6248 1 159 . 1 1 16 16 PRO CG C 13 27.61 0.2 . 1 . . . . . . . . 6248 1 160 . 1 1 16 16 PRO HG2 H 1 2.04 0.02 . 1 . . . . . . . . 6248 1 161 . 1 1 16 16 PRO HG3 H 1 2.21 0.02 . 1 . . . . . . . . 6248 1 162 . 1 1 16 16 PRO CD C 13 50.29 0.2 . 1 . . . . . . . . 6248 1 163 . 1 1 16 16 PRO HD2 H 1 3.88 0.02 . 2 . . . . . . . . 6248 1 164 . 1 1 16 16 PRO HD3 H 1 3.81 0.02 . 2 . . . . . . . . 6248 1 165 . 1 1 17 17 LEU N N 15 119.65 0.2 . 1 . . . . . . . . 6248 1 166 . 1 1 17 17 LEU H H 1 8.36 0.02 . 1 . . . . . . . . 6248 1 167 . 1 1 17 17 LEU CA C 13 57.60 0.2 . 1 . . . . . . . . 6248 1 168 . 1 1 17 17 LEU HA H 1 4.21 0.02 . 1 . . . . . . . . 6248 1 169 . 1 1 17 17 LEU CB C 13 41.29 0.2 . 1 . . . . . . . . 6248 1 170 . 1 1 17 17 LEU HB2 H 1 1.64 0.02 . 2 . . . . . . . . 6248 1 171 . 1 1 17 17 LEU HB3 H 1 1.61 0.02 . 2 . . . . . . . . 6248 1 172 . 1 1 17 17 LEU CG C 13 27.61 0.2 . 1 . . . . . . . . 6248 1 173 . 1 1 17 17 LEU HG H 1 1.46 0.02 . 1 . . . . . . . . 6248 1 174 . 1 1 17 17 LEU CD1 C 13 23.23 0.2 . 1 . . . . . . . . 6248 1 175 . 1 1 17 17 LEU HD11 H 1 0.91 0.02 . 1 . . . . . . . . 6248 1 176 . 1 1 17 17 LEU HD12 H 1 0.91 0.02 . 1 . . . . . . . . 6248 1 177 . 1 1 17 17 LEU HD13 H 1 0.91 0.02 . 1 . . . . . . . . 6248 1 178 . 1 1 17 17 LEU CD2 C 13 24.33 0.2 . 1 . . . . . . . . 6248 1 179 . 1 1 17 17 LEU HD21 H 1 0.85 0.02 . 1 . . . . . . . . 6248 1 180 . 1 1 17 17 LEU HD22 H 1 0.85 0.02 . 1 . . . . . . . . 6248 1 181 . 1 1 17 17 LEU HD23 H 1 0.85 0.02 . 1 . . . . . . . . 6248 1 182 . 1 1 18 18 LEU N N 15 121.62 0.2 . 1 . . . . . . . . 6248 1 183 . 1 1 18 18 LEU H H 1 7.57 0.02 . 1 . . . . . . . . 6248 1 184 . 1 1 18 18 LEU CA C 13 57.04 0.2 . 1 . . . . . . . . 6248 1 185 . 1 1 18 18 LEU HA H 1 4.03 0.02 . 1 . . . . . . . . 6248 1 186 . 1 1 18 18 LEU CB C 13 40.16 0.2 . 1 . . . . . . . . 6248 1 187 . 1 1 18 18 LEU HB2 H 1 2.03 0.02 . 1 . . . . . . . . 6248 1 188 . 1 1 18 18 LEU HB3 H 1 1.40 0.02 . 1 . . . . . . . . 6248 1 189 . 1 1 18 18 LEU CG C 13 27.79 0.2 . 1 . . . . . . . . 6248 1 190 . 1 1 18 18 LEU HG H 1 1.37 0.02 . 1 . . . . . . . . 6248 1 191 . 1 1 18 18 LEU CD1 C 13 21.04 0.2 . 2 . . . . . . . . 6248 1 192 . 1 1 18 18 LEU HD11 H 1 0.91 0.02 . 2 . . . . . . . . 6248 1 193 . 1 1 18 18 LEU HD12 H 1 0.91 0.02 . 2 . . . . . . . . 6248 1 194 . 1 1 18 18 LEU HD13 H 1 0.91 0.02 . 2 . . . . . . . . 6248 1 195 . 1 1 18 18 LEU CD2 C 13 23.23 0.2 . 2 . . . . . . . . 6248 1 196 . 1 1 18 18 LEU HD21 H 1 0.85 0.02 . 2 . . . . . . . . 6248 1 197 . 1 1 18 18 LEU HD22 H 1 0.85 0.02 . 2 . . . . . . . . 6248 1 198 . 1 1 18 18 LEU HD23 H 1 0.85 0.02 . 2 . . . . . . . . 6248 1 199 . 1 1 19 19 LEU N N 15 121.52 0.2 . 1 . . . . . . . . 6248 1 200 . 1 1 19 19 LEU H H 1 9.08 0.02 . 1 . . . . . . . . 6248 1 201 . 1 1 19 19 LEU CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 202 . 1 1 19 19 LEU HA H 1 3.82 0.02 . 1 . . . . . . . . 6248 1 203 . 1 1 19 19 LEU CB C 13 41.29 0.2 . 1 . . . . . . . . 6248 1 204 . 1 1 19 19 LEU HB2 H 1 1.96 0.02 . 1 . . . . . . . . 6248 1 205 . 1 1 19 19 LEU HB3 H 1 1.45 0.02 . 1 . . . . . . . . 6248 1 206 . 1 1 19 19 LEU CG C 13 26.51 0.2 . 1 . . . . . . . . 6248 1 207 . 1 1 19 19 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . 6248 1 208 . 1 1 19 19 LEU CD1 C 13 25.42 0.2 . 1 . . . . . . . . 6248 1 209 . 1 1 19 19 LEU HD11 H 1 1.06 0.02 . 1 . . . . . . . . 6248 1 210 . 1 1 19 19 LEU HD12 H 1 1.06 0.02 . 1 . . . . . . . . 6248 1 211 . 1 1 19 19 LEU HD13 H 1 1.06 0.02 . 1 . . . . . . . . 6248 1 212 . 1 1 19 19 LEU CD2 C 13 23.78 0.2 . 1 . . . . . . . . 6248 1 213 . 1 1 19 19 LEU HD21 H 1 1.18 0.02 . 1 . . . . . . . . 6248 1 214 . 1 1 19 19 LEU HD22 H 1 1.18 0.02 . 1 . . . . . . . . 6248 1 215 . 1 1 19 19 LEU HD23 H 1 1.18 0.02 . 1 . . . . . . . . 6248 1 216 . 1 1 20 20 SER N N 15 114.40 0.2 . 1 . . . . . . . . 6248 1 217 . 1 1 20 20 SER H H 1 8.11 0.02 . 1 . . . . . . . . 6248 1 218 . 1 1 20 20 SER CA C 13 61.54 0.2 . 1 . . . . . . . . 6248 1 219 . 1 1 20 20 SER HA H 1 4.12 0.02 . 1 . . . . . . . . 6248 1 220 . 1 1 20 20 SER CB C 13 63.22 0.2 . 1 . . . . . . . . 6248 1 221 . 1 1 20 20 SER HB2 H 1 3.95 0.02 . 1 . . . . . . . . 6248 1 222 . 1 1 20 20 SER HB3 H 1 3.95 0.02 . 1 . . . . . . . . 6248 1 223 . 1 1 21 21 LEU N N 15 125.08 0.2 . 1 . . . . . . . . 6248 1 224 . 1 1 21 21 LEU H H 1 7.32 0.02 . 1 . . . . . . . . 6248 1 225 . 1 1 21 21 LEU CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 226 . 1 1 21 21 LEU HA H 1 3.95 0.02 . 1 . . . . . . . . 6248 1 227 . 1 1 21 21 LEU CB C 13 40.16 0.2 . 1 . . . . . . . . 6248 1 228 . 1 1 21 21 LEU HB2 H 1 1.55 0.02 . 1 . . . . . . . . 6248 1 229 . 1 1 21 21 LEU HB3 H 1 0.85 0.02 . 1 . . . . . . . . 6248 1 230 . 1 1 21 21 LEU CG C 13 27.06 0.2 . 1 . . . . . . . . 6248 1 231 . 1 1 21 21 LEU HG H 1 1.46 0.02 . 1 . . . . . . . . 6248 1 232 . 1 1 21 21 LEU CD1 C 13 25.97 0.2 . 1 . . . . . . . . 6248 1 233 . 1 1 21 21 LEU HD11 H 1 0.37 0.02 . 1 . . . . . . . . 6248 1 234 . 1 1 21 21 LEU HD12 H 1 0.37 0.02 . 1 . . . . . . . . 6248 1 235 . 1 1 21 21 LEU HD13 H 1 0.37 0.02 . 1 . . . . . . . . 6248 1 236 . 1 1 21 21 LEU CD2 C 13 23.23 0.2 . 1 . . . . . . . . 6248 1 237 . 1 1 21 21 LEU HD21 H 1 0.31 0.02 . 1 . . . . . . . . 6248 1 238 . 1 1 21 21 LEU HD22 H 1 0.31 0.02 . 1 . . . . . . . . 6248 1 239 . 1 1 21 21 LEU HD23 H 1 0.31 0.02 . 1 . . . . . . . . 6248 1 240 . 1 1 22 22 LEU N N 15 119.84 0.2 . 1 . . . . . . . . 6248 1 241 . 1 1 22 22 LEU H H 1 7.98 0.02 . 1 . . . . . . . . 6248 1 242 . 1 1 22 22 LEU CA C 13 57.60 0.2 . 1 . . . . . . . . 6248 1 243 . 1 1 22 22 LEU HA H 1 3.71 0.02 . 1 . . . . . . . . 6248 1 244 . 1 1 22 22 LEU CB C 13 39.04 0.2 . 1 . . . . . . . . 6248 1 245 . 1 1 22 22 LEU HB2 H 1 0.89 0.02 . 1 . . . . . . . . 6248 1 246 . 1 1 22 22 LEU HB3 H 1 1.78 0.02 . 1 . . . . . . . . 6248 1 247 . 1 1 22 22 LEU CG C 13 25.97 0.2 . 1 . . . . . . . . 6248 1 248 . 1 1 22 22 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 6248 1 249 . 1 1 22 22 LEU CD1 C 13 22.69 0.2 . 1 . . . . . . . . 6248 1 250 . 1 1 22 22 LEU HD11 H 1 0.57 0.02 . 1 . . . . . . . . 6248 1 251 . 1 1 22 22 LEU HD12 H 1 0.57 0.02 . 1 . . . . . . . . 6248 1 252 . 1 1 22 22 LEU HD13 H 1 0.57 0.02 . 1 . . . . . . . . 6248 1 253 . 1 1 22 22 LEU CD2 C 13 25.97 0.2 . 1 . . . . . . . . 6248 1 254 . 1 1 22 22 LEU HD21 H 1 0.10 0.02 . 1 . . . . . . . . 6248 1 255 . 1 1 22 22 LEU HD22 H 1 0.10 0.02 . 1 . . . . . . . . 6248 1 256 . 1 1 22 22 LEU HD23 H 1 0.10 0.02 . 1 . . . . . . . . 6248 1 257 . 1 1 23 23 LYS N N 15 120.49 0.2 . 1 . . . . . . . . 6248 1 258 . 1 1 23 23 LYS H H 1 8.83 0.02 . 1 . . . . . . . . 6248 1 259 . 1 1 23 23 LYS CA C 13 59.29 0.2 . 1 . . . . . . . . 6248 1 260 . 1 1 23 23 LYS HA H 1 4.39 0.02 . 1 . . . . . . . . 6248 1 261 . 1 1 23 23 LYS CB C 13 31.73 0.2 . 1 . . . . . . . . 6248 1 262 . 1 1 23 23 LYS HB2 H 1 1.92 0.02 . 1 . . . . . . . . 6248 1 263 . 1 1 23 23 LYS HB3 H 1 1.92 0.02 . 1 . . . . . . . . 6248 1 264 . 1 1 23 23 LYS CG C 13 25.42 0.2 . 1 . . . . . . . . 6248 1 265 . 1 1 23 23 LYS HG2 H 1 1.67 0.02 . 1 . . . . . . . . 6248 1 266 . 1 1 23 23 LYS HG3 H 1 1.40 0.02 . 1 . . . . . . . . 6248 1 267 . 1 1 23 23 LYS CD C 13 29.48 0.2 . 1 . . . . . . . . 6248 1 268 . 1 1 23 23 LYS HD2 H 1 1.68 0.02 . 1 . . . . . . . . 6248 1 269 . 1 1 23 23 LYS HD3 H 1 1.68 0.02 . 1 . . . . . . . . 6248 1 270 . 1 1 23 23 LYS CE C 13 41.28 0.2 . 1 . . . . . . . . 6248 1 271 . 1 1 23 23 LYS HE2 H 1 3.01 0.02 . 2 . . . . . . . . 6248 1 272 . 1 1 23 23 LYS HE3 H 1 2.87 0.02 . 2 . . . . . . . . 6248 1 273 . 1 1 24 24 SER N N 15 120.30 0.2 . 1 . . . . . . . . 6248 1 274 . 1 1 24 24 SER H H 1 8.11 0.02 . 1 . . . . . . . . 6248 1 275 . 1 1 24 24 SER CA C 13 61.54 0.2 . 1 . . . . . . . . 6248 1 276 . 1 1 24 24 SER HA H 1 4.38 0.02 . 1 . . . . . . . . 6248 1 277 . 1 1 24 24 SER CB C 13 62.66 0.2 . 1 . . . . . . . . 6248 1 278 . 1 1 24 24 SER HB2 H 1 4.31 0.02 . 2 . . . . . . . . 6248 1 279 . 1 1 24 24 SER HB3 H 1 4.22 0.02 . 2 . . . . . . . . 6248 1 280 . 1 1 25 25 ALA N N 15 123.30 0.2 . 1 . . . . . . . . 6248 1 281 . 1 1 25 25 ALA H H 1 7.74 0.02 . 1 . . . . . . . . 6248 1 282 . 1 1 25 25 ALA CA C 13 51.98 0.2 . 1 . . . . . . . . 6248 1 283 . 1 1 25 25 ALA HA H 1 4.55 0.02 . 1 . . . . . . . . 6248 1 284 . 1 1 25 25 ALA CB C 13 19.92 0.2 . 1 . . . . . . . . 6248 1 285 . 1 1 25 25 ALA HB1 H 1 1.71 0.02 . 1 . . . . . . . . 6248 1 286 . 1 1 25 25 ALA HB2 H 1 1.71 0.02 . 1 . . . . . . . . 6248 1 287 . 1 1 25 25 ALA HB3 H 1 1.71 0.02 . 1 . . . . . . . . 6248 1 288 . 1 1 26 26 GLY N N 15 107.46 0.2 . 1 . . . . . . . . 6248 1 289 . 1 1 26 26 GLY H H 1 7.82 0.02 . 1 . . . . . . . . 6248 1 290 . 1 1 26 26 GLY CA C 13 44.66 0.2 . 1 . . . . . . . . 6248 1 291 . 1 1 26 26 GLY HA2 H 1 4.64 0.02 . 1 . . . . . . . . 6248 1 292 . 1 1 26 26 GLY HA3 H 1 3.77 0.02 . 1 . . . . . . . . 6248 1 293 . 1 1 27 27 ALA N N 15 125.18 0.2 . 1 . . . . . . . . 6248 1 294 . 1 1 27 27 ALA H H 1 7.98 0.02 . 1 . . . . . . . . 6248 1 295 . 1 1 27 27 ALA CA C 13 53.10 0.2 . 1 . . . . . . . . 6248 1 296 . 1 1 27 27 ALA HA H 1 4.10 0.02 . 1 . . . . . . . . 6248 1 297 . 1 1 27 27 ALA CB C 13 18.79 0.2 . 1 . . . . . . . . 6248 1 298 . 1 1 27 27 ALA HB1 H 1 0.77 0.02 . 1 . . . . . . . . 6248 1 299 . 1 1 27 27 ALA HB2 H 1 0.77 0.02 . 1 . . . . . . . . 6248 1 300 . 1 1 27 27 ALA HB3 H 1 0.77 0.02 . 1 . . . . . . . . 6248 1 301 . 1 1 28 28 GLN N N 15 122.08 0.2 . 1 . . . . . . . . 6248 1 302 . 1 1 28 28 GLN H H 1 9.02 0.02 . 1 . . . . . . . . 6248 1 303 . 1 1 28 28 GLN CA C 13 54.79 0.2 . 1 . . . . . . . . 6248 1 304 . 1 1 28 28 GLN HA H 1 4.61 0.02 . 1 . . . . . . . . 6248 1 305 . 1 1 28 28 GLN CB C 13 30.04 0.2 . 1 . . . . . . . . 6248 1 306 . 1 1 28 28 GLN HB2 H 1 2.42 0.02 . 1 . . . . . . . . 6248 1 307 . 1 1 28 28 GLN HB3 H 1 1.85 0.02 . 1 . . . . . . . . 6248 1 308 . 1 1 28 28 GLN CG C 13 33.63 0.2 . 1 . . . . . . . . 6248 1 309 . 1 1 28 28 GLN HG2 H 1 2.48 0.02 . 1 . . . . . . . . 6248 1 310 . 1 1 28 28 GLN HG3 H 1 2.37 0.02 . 1 . . . . . . . . 6248 1 311 . 1 1 28 28 GLN NE2 N 15 114.40 0.2 . 1 . . . . . . . . 6248 1 312 . 1 1 28 28 GLN HE21 H 1 7.49 0.02 . 2 . . . . . . . . 6248 1 313 . 1 1 28 28 GLN HE22 H 1 6.88 0.02 . 2 . . . . . . . . 6248 1 314 . 1 1 29 29 LYS N N 15 118.80 0.2 . 1 . . . . . . . . 6248 1 315 . 1 1 29 29 LYS H H 1 7.10 0.02 . 1 . . . . . . . . 6248 1 316 . 1 1 29 29 LYS CA C 13 54.79 0.2 . 1 . . . . . . . . 6248 1 317 . 1 1 29 29 LYS HA H 1 4.53 0.02 . 1 . . . . . . . . 6248 1 318 . 1 1 29 29 LYS CB C 13 33.98 0.2 . 1 . . . . . . . . 6248 1 319 . 1 1 29 29 LYS HB2 H 1 1.52 0.02 . 1 . . . . . . . . 6248 1 320 . 1 1 29 29 LYS HB3 H 1 1.76 0.02 . 1 . . . . . . . . 6248 1 321 . 1 1 29 29 LYS CG C 13 23.68 0.2 . 1 . . . . . . . . 6248 1 322 . 1 1 29 29 LYS HG2 H 1 0.94 0.02 . 1 . . . . . . . . 6248 1 323 . 1 1 29 29 LYS HG3 H 1 1.17 0.02 . 1 . . . . . . . . 6248 1 324 . 1 1 29 29 LYS CD C 13 29.80 0.2 . 1 . . . . . . . . 6248 1 325 . 1 1 29 29 LYS HD2 H 1 1.60 0.02 . 1 . . . . . . . . 6248 1 326 . 1 1 29 29 LYS HD3 H 1 1.60 0.02 . 1 . . . . . . . . 6248 1 327 . 1 1 29 29 LYS CE C 13 41.63 0.2 . 1 . . . . . . . . 6248 1 328 . 1 1 29 29 LYS HE2 H 1 2.96 0.02 . 2 . . . . . . . . 6248 1 329 . 1 1 29 29 LYS HE3 H 1 2.88 0.02 . 2 . . . . . . . . 6248 1 330 . 1 1 30 30 GLU N N 15 114.68 0.2 . 1 . . . . . . . . 6248 1 331 . 1 1 30 30 GLU H H 1 8.12 0.02 . 1 . . . . . . . . 6248 1 332 . 1 1 30 30 GLU CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 333 . 1 1 30 30 GLU HA H 1 4.56 0.02 . 1 . . . . . . . . 6248 1 334 . 1 1 30 30 GLU CB C 13 31.17 0.2 . 1 . . . . . . . . 6248 1 335 . 1 1 30 30 GLU HB2 H 1 2.25 0.02 . 1 . . . . . . . . 6248 1 336 . 1 1 30 30 GLU HB3 H 1 1.87 0.02 . 1 . . . . . . . . 6248 1 337 . 1 1 30 30 GLU CG C 13 36.91 0.2 . 1 . . . . . . . . 6248 1 338 . 1 1 30 30 GLU HG2 H 1 2.24 0.02 . 2 . . . . . . . . 6248 1 339 . 1 1 30 30 GLU HG3 H 1 2.21 0.02 . 2 . . . . . . . . 6248 1 340 . 1 1 31 31 THR N N 15 111.40 0.2 . 1 . . . . . . . . 6248 1 341 . 1 1 31 31 THR H H 1 6.83 0.02 . 1 . . . . . . . . 6248 1 342 . 1 1 31 31 THR CA C 13 59.85 0.2 . 1 . . . . . . . . 6248 1 343 . 1 1 31 31 THR HA H 1 4.79 0.02 . 1 . . . . . . . . 6248 1 344 . 1 1 31 31 THR CB C 13 71.10 0.2 . 1 . . . . . . . . 6248 1 345 . 1 1 31 31 THR HB H 1 4.00 0.02 . 1 . . . . . . . . 6248 1 346 . 1 1 31 31 THR CG2 C 13 21.60 0.2 . 1 . . . . . . . . 6248 1 347 . 1 1 31 31 THR HG21 H 1 1.14 0.02 . 1 . . . . . . . . 6248 1 348 . 1 1 31 31 THR HG22 H 1 1.14 0.02 . 1 . . . . . . . . 6248 1 349 . 1 1 31 31 THR HG23 H 1 1.14 0.02 . 1 . . . . . . . . 6248 1 350 . 1 1 32 32 PHE N N 15 119.74 0.2 . 1 . . . . . . . . 6248 1 351 . 1 1 32 32 PHE H H 1 8.47 0.02 . 1 . . . . . . . . 6248 1 352 . 1 1 32 32 PHE CA C 13 57.04 0.2 . 1 . . . . . . . . 6248 1 353 . 1 1 32 32 PHE HA H 1 5.09 0.02 . 1 . . . . . . . . 6248 1 354 . 1 1 32 32 PHE CB C 13 46.35 0.2 . 1 . . . . . . . . 6248 1 355 . 1 1 32 32 PHE HB2 H 1 3.60 0.02 . 1 . . . . . . . . 6248 1 356 . 1 1 32 32 PHE HB3 H 1 2.30 0.02 . 1 . . . . . . . . 6248 1 357 . 1 1 32 32 PHE CD1 C 13 131.33 0.2 . 1 . . . . . . . . 6248 1 358 . 1 1 32 32 PHE HD1 H 1 7.00 0.02 . 1 . . . . . . . . 6248 1 359 . 1 1 32 32 PHE CD2 C 13 131.33 0.2 . 1 . . . . . . . . 6248 1 360 . 1 1 32 32 PHE HD2 H 1 7.00 0.02 . 1 . . . . . . . . 6248 1 361 . 1 1 32 32 PHE CE1 C 13 130.78 0.2 . 1 . . . . . . . . 6248 1 362 . 1 1 32 32 PHE HE1 H 1 7.00 0.02 . 1 . . . . . . . . 6248 1 363 . 1 1 32 32 PHE CE2 C 13 130.78 0.2 . 1 . . . . . . . . 6248 1 364 . 1 1 32 32 PHE HE2 H 1 7.00 0.02 . 1 . . . . . . . . 6248 1 365 . 1 1 32 32 PHE CZ C 13 129.96 0.2 . 1 . . . . . . . . 6248 1 366 . 1 1 32 32 PHE HZ H 1 6.92 0.02 . 1 . . . . . . . . 6248 1 367 . 1 1 33 33 THR N N 15 112.99 0.2 . 1 . . . . . . . . 6248 1 368 . 1 1 33 33 THR H H 1 9.01 0.02 . 1 . . . . . . . . 6248 1 369 . 1 1 33 33 THR CA C 13 60.41 0.2 . 1 . . . . . . . . 6248 1 370 . 1 1 33 33 THR HA H 1 5.21 0.02 . 1 . . . . . . . . 6248 1 371 . 1 1 33 33 THR CB C 13 71.10 0.2 . 1 . . . . . . . . 6248 1 372 . 1 1 33 33 THR HB H 1 4.77 0.02 . 1 . . . . . . . . 6248 1 373 . 1 1 33 33 THR CG2 C 13 22.14 0.2 . 1 . . . . . . . . 6248 1 374 . 1 1 33 33 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 6248 1 375 . 1 1 33 33 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 6248 1 376 . 1 1 33 33 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 6248 1 377 . 1 1 34 34 MET N N 15 123.68 0.2 . 1 . . . . . . . . 6248 1 378 . 1 1 34 34 MET H H 1 9.38 0.02 . 1 . . . . . . . . 6248 1 379 . 1 1 34 34 MET CA C 13 57.60 0.2 . 1 . . . . . . . . 6248 1 380 . 1 1 34 34 MET HA H 1 4.36 0.02 . 1 . . . . . . . . 6248 1 381 . 1 1 34 34 MET CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 382 . 1 1 34 34 MET HB2 H 1 2.21 0.02 . 1 . . . . . . . . 6248 1 383 . 1 1 34 34 MET HB3 H 1 2.21 0.02 . 1 . . . . . . . . 6248 1 384 . 1 1 34 34 MET CG C 13 30.34 0.2 . 1 . . . . . . . . 6248 1 385 . 1 1 34 34 MET HG2 H 1 2.69 0.02 . 1 . . . . . . . . 6248 1 386 . 1 1 34 34 MET HG3 H 1 2.69 0.02 . 1 . . . . . . . . 6248 1 387 . 1 1 34 34 MET CE C 13 16.54 0.2 . 1 . . . . . . . . 6248 1 388 . 1 1 34 34 MET HE1 H 1 2.08 0.02 . 1 . . . . . . . . 6248 1 389 . 1 1 34 34 MET HE2 H 1 2.08 0.02 . 1 . . . . . . . . 6248 1 390 . 1 1 34 34 MET HE3 H 1 2.08 0.02 . 1 . . . . . . . . 6248 1 391 . 1 1 35 35 LYS N N 15 118.99 0.2 . 1 . . . . . . . . 6248 1 392 . 1 1 35 35 LYS H H 1 8.51 0.02 . 1 . . . . . . . . 6248 1 393 . 1 1 35 35 LYS CA C 13 59.85 0.2 . 1 . . . . . . . . 6248 1 394 . 1 1 35 35 LYS HA H 1 4.06 0.02 . 1 . . . . . . . . 6248 1 395 . 1 1 35 35 LYS CB C 13 32.85 0.2 . 1 . . . . . . . . 6248 1 396 . 1 1 35 35 LYS HB2 H 1 1.90 0.02 . 1 . . . . . . . . 6248 1 397 . 1 1 35 35 LYS HB3 H 1 1.94 0.02 . 1 . . . . . . . . 6248 1 398 . 1 1 35 35 LYS CG C 13 25.54 0.2 . 1 . . . . . . . . 6248 1 399 . 1 1 35 35 LYS HG2 H 1 1.63 0.02 . 1 . . . . . . . . 6248 1 400 . 1 1 35 35 LYS HG3 H 1 1.48 0.02 . 1 . . . . . . . . 6248 1 401 . 1 1 35 35 LYS CD C 13 29.51 0.2 . 1 . . . . . . . . 6248 1 402 . 1 1 35 35 LYS HD2 H 1 1.96 0.02 . 1 . . . . . . . . 6248 1 403 . 1 1 35 35 LYS HD3 H 1 1.88 0.02 . 1 . . . . . . . . 6248 1 404 . 1 1 35 35 LYS CE C 13 42.92 0.2 . 1 . . . . . . . . 6248 1 405 . 1 1 35 35 LYS HE2 H 1 3.23 0.02 . 1 . . . . . . . . 6248 1 406 . 1 1 35 35 LYS HE3 H 1 3.23 0.02 . 1 . . . . . . . . 6248 1 407 . 1 1 36 36 GLU N N 15 121.05 0.2 . 1 . . . . . . . . 6248 1 408 . 1 1 36 36 GLU H H 1 7.87 0.02 . 1 . . . . . . . . 6248 1 409 . 1 1 36 36 GLU CA C 13 59.29 0.2 . 1 . . . . . . . . 6248 1 410 . 1 1 36 36 GLU HA H 1 4.18 0.02 . 1 . . . . . . . . 6248 1 411 . 1 1 36 36 GLU CB C 13 31.73 0.2 . 1 . . . . . . . . 6248 1 412 . 1 1 36 36 GLU HB2 H 1 2.95 0.02 . 1 . . . . . . . . 6248 1 413 . 1 1 36 36 GLU HB3 H 1 2.44 0.02 . 1 . . . . . . . . 6248 1 414 . 1 1 36 36 GLU CG C 13 37.46 0.2 . 1 . . . . . . . . 6248 1 415 . 1 1 36 36 GLU HG2 H 1 2.58 0.02 . 2 . . . . . . . . 6248 1 416 . 1 1 36 36 GLU HG3 H 1 2.38 0.02 . 2 . . . . . . . . 6248 1 417 . 1 1 37 37 VAL N N 15 121.80 0.2 . 1 . . . . . . . . 6248 1 418 . 1 1 37 37 VAL H H 1 8.31 0.02 . 1 . . . . . . . . 6248 1 419 . 1 1 37 37 VAL CA C 13 67.16 0.2 . 1 . . . . . . . . 6248 1 420 . 1 1 37 37 VAL HA H 1 3.25 0.02 . 1 . . . . . . . . 6248 1 421 . 1 1 37 37 VAL CB C 13 31.17 0.2 . 1 . . . . . . . . 6248 1 422 . 1 1 37 37 VAL HB H 1 2.44 0.02 . 1 . . . . . . . . 6248 1 423 . 1 1 37 37 VAL CG1 C 13 22.77 0.2 . 1 . . . . . . . . 6248 1 424 . 1 1 37 37 VAL HG11 H 1 0.82 0.02 . 1 . . . . . . . . 6248 1 425 . 1 1 37 37 VAL HG12 H 1 0.82 0.02 . 1 . . . . . . . . 6248 1 426 . 1 1 37 37 VAL HG13 H 1 0.82 0.02 . 1 . . . . . . . . 6248 1 427 . 1 1 37 37 VAL CG2 C 13 23.33 0.2 . 1 . . . . . . . . 6248 1 428 . 1 1 37 37 VAL HG21 H 1 0.81 0.02 . 1 . . . . . . . . 6248 1 429 . 1 1 37 37 VAL HG22 H 1 0.81 0.02 . 1 . . . . . . . . 6248 1 430 . 1 1 37 37 VAL HG23 H 1 0.81 0.02 . 1 . . . . . . . . 6248 1 431 . 1 1 38 38 LEU N N 15 119.09 0.2 . 1 . . . . . . . . 6248 1 432 . 1 1 38 38 LEU H H 1 8.25 0.02 . 1 . . . . . . . . 6248 1 433 . 1 1 38 38 LEU CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 434 . 1 1 38 38 LEU HA H 1 3.87 0.02 . 1 . . . . . . . . 6248 1 435 . 1 1 38 38 LEU CB C 13 41.85 0.2 . 1 . . . . . . . . 6248 1 436 . 1 1 38 38 LEU HB2 H 1 1.27 0.02 . 1 . . . . . . . . 6248 1 437 . 1 1 38 38 LEU HB3 H 1 2.10 0.02 . 1 . . . . . . . . 6248 1 438 . 1 1 38 38 LEU CG C 13 27.06 0.2 . 1 . . . . . . . . 6248 1 439 . 1 1 38 38 LEU HG H 1 1.73 0.02 . 1 . . . . . . . . 6248 1 440 . 1 1 38 38 LEU CD1 C 13 25.97 0.2 . 1 . . . . . . . . 6248 1 441 . 1 1 38 38 LEU HD11 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 442 . 1 1 38 38 LEU HD12 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 443 . 1 1 38 38 LEU HD13 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 444 . 1 1 38 38 LEU CD2 C 13 23.23 0.2 . 1 . . . . . . . . 6248 1 445 . 1 1 38 38 LEU HD21 H 1 0.54 0.02 . 1 . . . . . . . . 6248 1 446 . 1 1 38 38 LEU HD22 H 1 0.54 0.02 . 1 . . . . . . . . 6248 1 447 . 1 1 38 38 LEU HD23 H 1 0.54 0.02 . 1 . . . . . . . . 6248 1 448 . 1 1 39 39 TYR N N 15 120.30 0.2 . 1 . . . . . . . . 6248 1 449 . 1 1 39 39 TYR H H 1 8.11 0.02 . 1 . . . . . . . . 6248 1 450 . 1 1 39 39 TYR CA C 13 61.54 0.2 . 1 . . . . . . . . 6248 1 451 . 1 1 39 39 TYR HA H 1 4.07 0.02 . 1 . . . . . . . . 6248 1 452 . 1 1 39 39 TYR CB C 13 37.92 0.2 . 1 . . . . . . . . 6248 1 453 . 1 1 39 39 TYR HB2 H 1 3.19 0.02 . 1 . . . . . . . . 6248 1 454 . 1 1 39 39 TYR HB3 H 1 2.93 0.02 . 1 . . . . . . . . 6248 1 455 . 1 1 39 39 TYR CD1 C 13 132.70 0.2 . 1 . . . . . . . . 6248 1 456 . 1 1 39 39 TYR HD1 H 1 6.46 0.02 . 1 . . . . . . . . 6248 1 457 . 1 1 39 39 TYR CD2 C 13 132.70 0.2 . 1 . . . . . . . . 6248 1 458 . 1 1 39 39 TYR HD2 H 1 6.46 0.02 . 1 . . . . . . . . 6248 1 459 . 1 1 39 39 TYR CE1 C 13 117.93 0.2 . 1 . . . . . . . . 6248 1 460 . 1 1 39 39 TYR HE1 H 1 6.65 0.02 . 1 . . . . . . . . 6248 1 461 . 1 1 39 39 TYR CE2 C 13 117.93 0.2 . 1 . . . . . . . . 6248 1 462 . 1 1 39 39 TYR HE2 H 1 6.65 0.02 . 1 . . . . . . . . 6248 1 463 . 1 1 40 40 HIS N N 15 119.09 0.2 . 1 . . . . . . . . 6248 1 464 . 1 1 40 40 HIS H H 1 8.53 0.02 . 1 . . . . . . . . 6248 1 465 . 1 1 40 40 HIS CA C 13 59.85 0.2 . 1 . . . . . . . . 6248 1 466 . 1 1 40 40 HIS HA H 1 4.06 0.02 . 1 . . . . . . . . 6248 1 467 . 1 1 40 40 HIS CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 468 . 1 1 40 40 HIS HB2 H 1 3.03 0.02 . 1 . . . . . . . . 6248 1 469 . 1 1 40 40 HIS HB3 H 1 2.87 0.02 . 1 . . . . . . . . 6248 1 470 . 1 1 40 40 HIS CD2 C 13 128.05 0.2 . 1 . . . . . . . . 6248 1 471 . 1 1 40 40 HIS HD2 H 1 6.70 0.02 . 1 . . . . . . . . 6248 1 472 . 1 1 40 40 HIS CE1 C 13 139.26 0.2 . 1 . . . . . . . . 6248 1 473 . 1 1 40 40 HIS HE1 H 1 7.97 0.02 . 1 . . . . . . . . 6248 1 474 . 1 1 41 41 LEU N N 15 122.18 0.2 . 1 . . . . . . . . 6248 1 475 . 1 1 41 41 LEU H H 1 8.45 0.02 . 1 . . . . . . . . 6248 1 476 . 1 1 41 41 LEU CA C 13 57.60 0.2 . 1 . . . . . . . . 6248 1 477 . 1 1 41 41 LEU HA H 1 3.93 0.02 . 1 . . . . . . . . 6248 1 478 . 1 1 41 41 LEU CB C 13 41.85 0.2 . 1 . . . . . . . . 6248 1 479 . 1 1 41 41 LEU HB2 H 1 1.88 0.02 . 1 . . . . . . . . 6248 1 480 . 1 1 41 41 LEU HB3 H 1 1.46 0.02 . 1 . . . . . . . . 6248 1 481 . 1 1 41 41 LEU CG C 13 26.51 0.2 . 1 . . . . . . . . 6248 1 482 . 1 1 41 41 LEU HG H 1 1.74 0.02 . 1 . . . . . . . . 6248 1 483 . 1 1 41 41 LEU CD1 C 13 25.97 0.2 . 1 . . . . . . . . 6248 1 484 . 1 1 41 41 LEU HD11 H 1 0.80 0.02 . 1 . . . . . . . . 6248 1 485 . 1 1 41 41 LEU HD12 H 1 0.80 0.02 . 1 . . . . . . . . 6248 1 486 . 1 1 41 41 LEU HD13 H 1 0.80 0.02 . 1 . . . . . . . . 6248 1 487 . 1 1 41 41 LEU CD2 C 13 23.23 0.2 . 1 . . . . . . . . 6248 1 488 . 1 1 41 41 LEU HD21 H 1 0.56 0.02 . 1 . . . . . . . . 6248 1 489 . 1 1 41 41 LEU HD22 H 1 0.56 0.02 . 1 . . . . . . . . 6248 1 490 . 1 1 41 41 LEU HD23 H 1 0.56 0.02 . 1 . . . . . . . . 6248 1 491 . 1 1 42 42 GLY N N 15 108.12 0.2 . 1 . . . . . . . . 6248 1 492 . 1 1 42 42 GLY H H 1 7.77 0.02 . 1 . . . . . . . . 6248 1 493 . 1 1 42 42 GLY CA C 13 46.35 0.2 . 1 . . . . . . . . 6248 1 494 . 1 1 42 42 GLY HA2 H 1 3.30 0.02 . 1 . . . . . . . . 6248 1 495 . 1 1 42 42 GLY HA3 H 1 2.68 0.02 . 1 . . . . . . . . 6248 1 496 . 1 1 43 43 GLN N N 15 120.21 0.2 . 1 . . . . . . . . 6248 1 497 . 1 1 43 43 GLN H H 1 7.58 0.02 . 1 . . . . . . . . 6248 1 498 . 1 1 43 43 GLN CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 499 . 1 1 43 43 GLN HA H 1 3.76 0.02 . 1 . . . . . . . . 6248 1 500 . 1 1 43 43 GLN CB C 13 28.35 0.2 . 1 . . . . . . . . 6248 1 501 . 1 1 43 43 GLN HB2 H 1 2.10 0.02 . 1 . . . . . . . . 6248 1 502 . 1 1 43 43 GLN HB3 H 1 2.13 0.02 . 1 . . . . . . . . 6248 1 503 . 1 1 43 43 GLN NE2 N 15 116.27 0.2 . 1 . . . . . . . . 6248 1 504 . 1 1 43 43 GLN HE21 H 1 7.34 0.02 . 2 . . . . . . . . 6248 1 505 . 1 1 43 43 GLN HE22 H 1 6.92 0.02 . 2 . . . . . . . . 6248 1 506 . 1 1 44 44 TYR N N 15 124.90 0.2 . 1 . . . . . . . . 6248 1 507 . 1 1 44 44 TYR H H 1 8.47 0.02 . 1 . . . . . . . . 6248 1 508 . 1 1 44 44 TYR CA C 13 61.54 0.2 . 1 . . . . . . . . 6248 1 509 . 1 1 44 44 TYR HA H 1 3.97 0.02 . 1 . . . . . . . . 6248 1 510 . 1 1 44 44 TYR CB C 13 37.92 0.2 . 1 . . . . . . . . 6248 1 511 . 1 1 44 44 TYR HB2 H 1 3.55 0.02 . 1 . . . . . . . . 6248 1 512 . 1 1 44 44 TYR HB3 H 1 3.02 0.02 . 1 . . . . . . . . 6248 1 513 . 1 1 44 44 TYR CD1 C 13 132.42 0.2 . 1 . . . . . . . . 6248 1 514 . 1 1 44 44 TYR HD1 H 1 6.87 0.02 . 1 . . . . . . . . 6248 1 515 . 1 1 44 44 TYR CD2 C 13 132.42 0.2 . 1 . . . . . . . . 6248 1 516 . 1 1 44 44 TYR HD2 H 1 6.87 0.02 . 1 . . . . . . . . 6248 1 517 . 1 1 44 44 TYR CE1 C 13 117.93 0.2 . 1 . . . . . . . . 6248 1 518 . 1 1 44 44 TYR HE1 H 1 6.73 0.02 . 1 . . . . . . . . 6248 1 519 . 1 1 44 44 TYR CE2 C 13 117.93 0.2 . 1 . . . . . . . . 6248 1 520 . 1 1 44 44 TYR HE2 H 1 6.73 0.02 . 1 . . . . . . . . 6248 1 521 . 1 1 45 45 ILE N N 15 120.68 0.2 . 1 . . . . . . . . 6248 1 522 . 1 1 45 45 ILE H H 1 7.91 0.02 . 1 . . . . . . . . 6248 1 523 . 1 1 45 45 ILE CA C 13 65.48 0.2 . 1 . . . . . . . . 6248 1 524 . 1 1 45 45 ILE HA H 1 3.33 0.02 . 1 . . . . . . . . 6248 1 525 . 1 1 45 45 ILE CB C 13 37.92 0.2 . 1 . . . . . . . . 6248 1 526 . 1 1 45 45 ILE HB H 1 1.95 0.02 . 1 . . . . . . . . 6248 1 527 . 1 1 45 45 ILE CG1 C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 528 . 1 1 45 45 ILE HG12 H 1 2.13 0.02 . 1 . . . . . . . . 6248 1 529 . 1 1 45 45 ILE HG13 H 1 0.93 0.02 . 1 . . . . . . . . 6248 1 530 . 1 1 45 45 ILE CG2 C 13 19.66 0.2 . 1 . . . . . . . . 6248 1 531 . 1 1 45 45 ILE HG21 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 532 . 1 1 45 45 ILE HG22 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 533 . 1 1 45 45 ILE HG23 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 534 . 1 1 45 45 ILE CD1 C 13 15.58 0.2 . 1 . . . . . . . . 6248 1 535 . 1 1 45 45 ILE HD11 H 1 1.12 0.02 . 1 . . . . . . . . 6248 1 536 . 1 1 45 45 ILE HD12 H 1 1.12 0.02 . 1 . . . . . . . . 6248 1 537 . 1 1 45 45 ILE HD13 H 1 1.12 0.02 . 1 . . . . . . . . 6248 1 538 . 1 1 46 46 MET N N 15 117.49 0.2 . 1 . . . . . . . . 6248 1 539 . 1 1 46 46 MET H H 1 7.98 0.02 . 1 . . . . . . . . 6248 1 540 . 1 1 46 46 MET CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 541 . 1 1 46 46 MET HA H 1 4.61 0.02 . 1 . . . . . . . . 6248 1 542 . 1 1 46 46 MET CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 543 . 1 1 46 46 MET HB2 H 1 1.83 0.02 . 1 . . . . . . . . 6248 1 544 . 1 1 46 46 MET HB3 H 1 2.19 0.02 . 1 . . . . . . . . 6248 1 545 . 1 1 46 46 MET CG C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 546 . 1 1 46 46 MET HG2 H 1 2.58 0.02 . 1 . . . . . . . . 6248 1 547 . 1 1 46 46 MET HG3 H 1 2.58 0.02 . 1 . . . . . . . . 6248 1 548 . 1 1 46 46 MET CE C 13 16.54 0.2 . 1 . . . . . . . . 6248 1 549 . 1 1 46 46 MET HE1 H 1 1.80 0.02 . 1 . . . . . . . . 6248 1 550 . 1 1 46 46 MET HE2 H 1 1.80 0.02 . 1 . . . . . . . . 6248 1 551 . 1 1 46 46 MET HE3 H 1 1.80 0.02 . 1 . . . . . . . . 6248 1 552 . 1 1 47 47 ALA N N 15 125.74 0.2 . 1 . . . . . . . . 6248 1 553 . 1 1 47 47 ALA H H 1 8.66 0.02 . 1 . . . . . . . . 6248 1 554 . 1 1 47 47 ALA CA C 13 54.79 0.2 . 1 . . . . . . . . 6248 1 555 . 1 1 47 47 ALA HA H 1 4.12 0.02 . 1 . . . . . . . . 6248 1 556 . 1 1 47 47 ALA CB C 13 18.23 0.2 . 1 . . . . . . . . 6248 1 557 . 1 1 47 47 ALA HB1 H 1 1.47 0.02 . 1 . . . . . . . . 6248 1 558 . 1 1 47 47 ALA HB2 H 1 1.47 0.02 . 1 . . . . . . . . 6248 1 559 . 1 1 47 47 ALA HB3 H 1 1.47 0.02 . 1 . . . . . . . . 6248 1 560 . 1 1 48 48 LYS N N 15 116.27 0.2 . 1 . . . . . . . . 6248 1 561 . 1 1 48 48 LYS H H 1 7.87 0.02 . 1 . . . . . . . . 6248 1 562 . 1 1 48 48 LYS CA C 13 54.79 0.2 . 1 . . . . . . . . 6248 1 563 . 1 1 48 48 LYS HA H 1 4.12 0.02 . 1 . . . . . . . . 6248 1 564 . 1 1 48 48 LYS CB C 13 31.78 0.2 . 1 . . . . . . . . 6248 1 565 . 1 1 48 48 LYS HB2 H 1 1.69 0.02 . 1 . . . . . . . . 6248 1 566 . 1 1 48 48 LYS HB3 H 1 1.30 0.02 . 1 . . . . . . . . 6248 1 567 . 1 1 48 48 LYS CG C 13 24.33 0.2 . 1 . . . . . . . . 6248 1 568 . 1 1 48 48 LYS HG2 H 1 0.98 0.02 . 1 . . . . . . . . 6248 1 569 . 1 1 48 48 LYS HG3 H 1 1.05 0.02 . 1 . . . . . . . . 6248 1 570 . 1 1 48 48 LYS CD C 13 28.15 0.2 . 1 . . . . . . . . 6248 1 571 . 1 1 48 48 LYS HD2 H 1 1.35 0.02 . 1 . . . . . . . . 6248 1 572 . 1 1 48 48 LYS HD3 H 1 1.25 0.02 . 1 . . . . . . . . 6248 1 573 . 1 1 48 48 LYS CE C 13 42.38 0.2 . 1 . . . . . . . . 6248 1 574 . 1 1 48 48 LYS HE2 H 1 2.88 0.02 . 1 . . . . . . . . 6248 1 575 . 1 1 48 48 LYS HE3 H 1 2.88 0.02 . 1 . . . . . . . . 6248 1 576 . 1 1 49 49 GLN N N 15 117.87 0.2 . 1 . . . . . . . . 6248 1 577 . 1 1 49 49 GLN H H 1 7.80 0.02 . 1 . . . . . . . . 6248 1 578 . 1 1 49 49 GLN CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 579 . 1 1 49 49 GLN HA H 1 3.59 0.02 . 1 . . . . . . . . 6248 1 580 . 1 1 49 49 GLN CB C 13 26.10 0.2 . 1 . . . . . . . . 6248 1 581 . 1 1 49 49 GLN HB2 H 1 2.05 0.02 . 1 . . . . . . . . 6248 1 582 . 1 1 49 49 GLN HB3 H 1 2.05 0.02 . 1 . . . . . . . . 6248 1 583 . 1 1 49 49 GLN CG C 13 34.72 0.2 . 1 . . . . . . . . 6248 1 584 . 1 1 49 49 GLN HG2 H 1 2.25 0.02 . 2 . . . . . . . . 6248 1 585 . 1 1 49 49 GLN HG3 H 1 2.19 0.02 . 2 . . . . . . . . 6248 1 586 . 1 1 49 49 GLN NE2 N 15 113.55 0.2 . 1 . . . . . . . . 6248 1 587 . 1 1 49 49 GLN HE21 H 1 7.52 0.02 . 2 . . . . . . . . 6248 1 588 . 1 1 49 49 GLN HE22 H 1 6.79 0.02 . 2 . . . . . . . . 6248 1 589 . 1 1 50 50 LEU N N 15 116.93 0.2 . 1 . . . . . . . . 6248 1 590 . 1 1 50 50 LEU H H 1 7.76 0.02 . 1 . . . . . . . . 6248 1 591 . 1 1 50 50 LEU CA C 13 54.23 0.2 . 1 . . . . . . . . 6248 1 592 . 1 1 50 50 LEU HA H 1 4.47 0.02 . 1 . . . . . . . . 6248 1 593 . 1 1 50 50 LEU CB C 13 41.29 0.2 . 1 . . . . . . . . 6248 1 594 . 1 1 50 50 LEU HB2 H 1 2.04 0.02 . 1 . . . . . . . . 6248 1 595 . 1 1 50 50 LEU HB3 H 1 1.47 0.02 . 1 . . . . . . . . 6248 1 596 . 1 1 50 50 LEU CG C 13 26.67 0.2 . 1 . . . . . . . . 6248 1 597 . 1 1 50 50 LEU HG H 1 1.46 0.02 . 1 . . . . . . . . 6248 1 598 . 1 1 50 50 LEU CD1 C 13 26.52 0.2 . 2 . . . . . . . . 6248 1 599 . 1 1 50 50 LEU HD11 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 600 . 1 1 50 50 LEU HD12 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 601 . 1 1 50 50 LEU HD13 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 602 . 1 1 50 50 LEU CD2 C 13 21.60 0.2 . 2 . . . . . . . . 6248 1 603 . 1 1 50 50 LEU HD21 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 604 . 1 1 50 50 LEU HD22 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 605 . 1 1 50 50 LEU HD23 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 606 . 1 1 51 51 TYR N N 15 115.15 0.2 . 1 . . . . . . . . 6248 1 607 . 1 1 51 51 TYR H H 1 6.77 0.02 . 1 . . . . . . . . 6248 1 608 . 1 1 51 51 TYR CA C 13 54.23 0.2 . 1 . . . . . . . . 6248 1 609 . 1 1 51 51 TYR HA H 1 5.19 0.02 . 1 . . . . . . . . 6248 1 610 . 1 1 51 51 TYR CB C 13 39.60 0.2 . 1 . . . . . . . . 6248 1 611 . 1 1 51 51 TYR HB2 H 1 3.25 0.02 . 1 . . . . . . . . 6248 1 612 . 1 1 51 51 TYR HB3 H 1 2.52 0.02 . 1 . . . . . . . . 6248 1 613 . 1 1 51 51 TYR CD1 C 13 133.52 0.2 . 1 . . . . . . . . 6248 1 614 . 1 1 51 51 TYR HD1 H 1 6.93 0.02 . 1 . . . . . . . . 6248 1 615 . 1 1 51 51 TYR CD2 C 13 133.52 0.2 . 1 . . . . . . . . 6248 1 616 . 1 1 51 51 TYR HD2 H 1 6.93 0.02 . 1 . . . . . . . . 6248 1 617 . 1 1 51 51 TYR CE1 C 13 118.20 0.2 . 1 . . . . . . . . 6248 1 618 . 1 1 51 51 TYR HE1 H 1 6.97 0.02 . 1 . . . . . . . . 6248 1 619 . 1 1 51 51 TYR CE2 C 13 118.20 0.2 . 1 . . . . . . . . 6248 1 620 . 1 1 51 51 TYR HE2 H 1 6.97 0.02 . 1 . . . . . . . . 6248 1 621 . 1 1 52 52 ASP N N 15 124.80 0.2 . 1 . . . . . . . . 6248 1 622 . 1 1 52 52 ASP H H 1 8.67 0.02 . 1 . . . . . . . . 6248 1 623 . 1 1 52 52 ASP CA C 13 54.23 0.2 . 1 . . . . . . . . 6248 1 624 . 1 1 52 52 ASP HA H 1 4.47 0.02 . 1 . . . . . . . . 6248 1 625 . 1 1 52 52 ASP CB C 13 42.42 0.2 . 1 . . . . . . . . 6248 1 626 . 1 1 52 52 ASP HB2 H 1 3.36 0.02 . 1 . . . . . . . . 6248 1 627 . 1 1 52 52 ASP HB3 H 1 2.18 0.02 . 1 . . . . . . . . 6248 1 628 . 1 1 53 53 GLU N N 15 125.74 0.2 . 1 . . . . . . . . 6248 1 629 . 1 1 53 53 GLU H H 1 8.75 0.02 . 1 . . . . . . . . 6248 1 630 . 1 1 53 53 GLU CA C 13 59.29 0.2 . 1 . . . . . . . . 6248 1 631 . 1 1 53 53 GLU HA H 1 4.06 0.02 . 1 . . . . . . . . 6248 1 632 . 1 1 53 53 GLU CB C 13 30.04 0.2 . 1 . . . . . . . . 6248 1 633 . 1 1 53 53 GLU HB2 H 1 2.03 0.02 . 1 . . . . . . . . 6248 1 634 . 1 1 53 53 GLU HB3 H 1 2.13 0.02 . 1 . . . . . . . . 6248 1 635 . 1 1 53 53 GLU CG C 13 35.81 0.2 . 1 . . . . . . . . 6248 1 636 . 1 1 53 53 GLU HG2 H 1 2.33 0.02 . 1 . . . . . . . . 6248 1 637 . 1 1 53 53 GLU HG3 H 1 2.33 0.02 . 1 . . . . . . . . 6248 1 638 . 1 1 54 54 LYS N N 15 117.96 0.2 . 1 . . . . . . . . 6248 1 639 . 1 1 54 54 LYS H H 1 8.26 0.02 . 1 . . . . . . . . 6248 1 640 . 1 1 54 54 LYS CA C 13 57.04 0.2 . 1 . . . . . . . . 6248 1 641 . 1 1 54 54 LYS HA H 1 4.46 0.02 . 1 . . . . . . . . 6248 1 642 . 1 1 54 54 LYS CB C 13 33.42 0.2 . 1 . . . . . . . . 6248 1 643 . 1 1 54 54 LYS HB2 H 1 1.93 0.02 . 1 . . . . . . . . 6248 1 644 . 1 1 54 54 LYS HB3 H 1 1.93 0.02 . 1 . . . . . . . . 6248 1 645 . 1 1 54 54 LYS CG C 13 25.42 0.2 . 1 . . . . . . . . 6248 1 646 . 1 1 54 54 LYS HG2 H 1 1.55 0.02 . 1 . . . . . . . . 6248 1 647 . 1 1 54 54 LYS HG3 H 1 1.46 0.02 . 1 . . . . . . . . 6248 1 648 . 1 1 54 54 LYS CD C 13 28.92 0.2 . 1 . . . . . . . . 6248 1 649 . 1 1 54 54 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . 6248 1 650 . 1 1 54 54 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . 6248 1 651 . 1 1 54 54 LYS CE C 13 41.85 0.2 . 1 . . . . . . . . 6248 1 652 . 1 1 54 54 LYS HE2 H 1 3.01 0.02 . 1 . . . . . . . . 6248 1 653 . 1 1 54 54 LYS HE3 H 1 3.01 0.02 . 1 . . . . . . . . 6248 1 654 . 1 1 55 55 GLN N N 15 122.65 0.2 . 1 . . . . . . . . 6248 1 655 . 1 1 55 55 GLN H H 1 8.36 0.02 . 1 . . . . . . . . 6248 1 656 . 1 1 55 55 GLN CA C 13 53.66 0.2 . 1 . . . . . . . . 6248 1 657 . 1 1 55 55 GLN HA H 1 4.72 0.02 . 1 . . . . . . . . 6248 1 658 . 1 1 55 55 GLN CB C 13 29.48 0.2 . 1 . . . . . . . . 6248 1 659 . 1 1 55 55 GLN HB2 H 1 1.86 0.02 . 2 . . . . . . . . 6248 1 660 . 1 1 55 55 GLN HB3 H 1 1.79 0.02 . 2 . . . . . . . . 6248 1 661 . 1 1 55 55 GLN CG C 13 33.63 0.2 . 1 . . . . . . . . 6248 1 662 . 1 1 55 55 GLN HG2 H 1 2.32 0.02 . 1 . . . . . . . . 6248 1 663 . 1 1 55 55 GLN HG3 H 1 2.22 0.02 . 1 . . . . . . . . 6248 1 664 . 1 1 55 55 GLN NE2 N 15 114.77 0.2 . 1 . . . . . . . . 6248 1 665 . 1 1 55 55 GLN HE21 H 1 7.66 0.02 . 2 . . . . . . . . 6248 1 666 . 1 1 55 55 GLN HE22 H 1 6.96 0.02 . 2 . . . . . . . . 6248 1 667 . 1 1 56 56 GLN N N 15 121.62 0.2 . 1 . . . . . . . . 6248 1 668 . 1 1 56 56 GLN H H 1 8.45 0.02 . 1 . . . . . . . . 6248 1 669 . 1 1 56 56 GLN CA C 13 59.29 0.2 . 1 . . . . . . . . 6248 1 670 . 1 1 56 56 GLN HA H 1 4.53 0.02 . 1 . . . . . . . . 6248 1 671 . 1 1 56 56 GLN CB C 13 27.79 0.2 . 1 . . . . . . . . 6248 1 672 . 1 1 56 56 GLN HB2 H 1 2.21 0.02 . 2 . . . . . . . . 6248 1 673 . 1 1 56 56 GLN HB3 H 1 1.94 0.02 . 2 . . . . . . . . 6248 1 674 . 1 1 56 56 GLN CG C 13 34.17 0.2 . 1 . . . . . . . . 6248 1 675 . 1 1 56 56 GLN HG2 H 1 2.53 0.02 . 1 . . . . . . . . 6248 1 676 . 1 1 56 56 GLN HG3 H 1 2.66 0.02 . 1 . . . . . . . . 6248 1 677 . 1 1 56 56 GLN NE2 N 15 112.05 0.2 . 1 . . . . . . . . 6248 1 678 . 1 1 56 56 GLN HE21 H 1 7.46 0.02 . 1 . . . . . . . . 6248 1 679 . 1 1 56 56 GLN HE22 H 1 6.83 0.02 . 1 . . . . . . . . 6248 1 680 . 1 1 57 57 HIS N N 15 112.15 0.2 . 1 . . . . . . . . 6248 1 681 . 1 1 57 57 HIS H H 1 7.79 0.02 . 1 . . . . . . . . 6248 1 682 . 1 1 57 57 HIS CA C 13 55.91 0.2 . 1 . . . . . . . . 6248 1 683 . 1 1 57 57 HIS HA H 1 4.31 0.02 . 1 . . . . . . . . 6248 1 684 . 1 1 57 57 HIS CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 685 . 1 1 57 57 HIS HB2 H 1 3.08 0.02 . 1 . . . . . . . . 6248 1 686 . 1 1 57 57 HIS HB3 H 1 2.70 0.02 . 1 . . . . . . . . 6248 1 687 . 1 1 57 57 HIS CD2 C 13 118.20 0.2 . 1 . . . . . . . . 6248 1 688 . 1 1 57 57 HIS HD2 H 1 7.09 0.02 . 1 . . . . . . . . 6248 1 689 . 1 1 57 57 HIS CE1 C 13 139.26 0.2 . 1 . . . . . . . . 6248 1 690 . 1 1 57 57 HIS HE1 H 1 7.86 0.02 . 1 . . . . . . . . 6248 1 691 . 1 1 58 58 ILE N N 15 124.05 0.2 . 1 . . . . . . . . 6248 1 692 . 1 1 58 58 ILE H H 1 7.82 0.02 . 1 . . . . . . . . 6248 1 693 . 1 1 58 58 ILE CA C 13 59.29 0.2 . 1 . . . . . . . . 6248 1 694 . 1 1 58 58 ILE HA H 1 4.16 0.02 . 1 . . . . . . . . 6248 1 695 . 1 1 58 58 ILE CB C 13 36.79 0.2 . 1 . . . . . . . . 6248 1 696 . 1 1 58 58 ILE HB H 1 1.81 0.02 . 1 . . . . . . . . 6248 1 697 . 1 1 58 58 ILE CG1 C 13 26.52 0.2 . 1 . . . . . . . . 6248 1 698 . 1 1 58 58 ILE HG12 H 1 0.49 0.02 . 1 . . . . . . . . 6248 1 699 . 1 1 58 58 ILE HG13 H 1 0.80 0.02 . 1 . . . . . . . . 6248 1 700 . 1 1 58 58 ILE CG2 C 13 16.13 0.2 . 1 . . . . . . . . 6248 1 701 . 1 1 58 58 ILE HG21 H 1 0.32 0.02 . 1 . . . . . . . . 6248 1 702 . 1 1 58 58 ILE HG22 H 1 0.32 0.02 . 1 . . . . . . . . 6248 1 703 . 1 1 58 58 ILE HG23 H 1 0.32 0.02 . 1 . . . . . . . . 6248 1 704 . 1 1 58 58 ILE CD1 C 13 10.66 0.2 . 1 . . . . . . . . 6248 1 705 . 1 1 58 58 ILE HD11 H 1 0.61 0.02 . 1 . . . . . . . . 6248 1 706 . 1 1 58 58 ILE HD12 H 1 0.61 0.02 . 1 . . . . . . . . 6248 1 707 . 1 1 58 58 ILE HD13 H 1 0.61 0.02 . 1 . . . . . . . . 6248 1 708 . 1 1 59 59 VAL N N 15 128.18 0.2 . 1 . . . . . . . . 6248 1 709 . 1 1 59 59 VAL H H 1 8.56 0.02 . 1 . . . . . . . . 6248 1 710 . 1 1 59 59 VAL CA C 13 60.98 0.2 . 1 . . . . . . . . 6248 1 711 . 1 1 59 59 VAL HA H 1 3.86 0.02 . 1 . . . . . . . . 6248 1 712 . 1 1 59 59 VAL CB C 13 32.29 0.2 . 1 . . . . . . . . 6248 1 713 . 1 1 59 59 VAL HB H 1 0.40 0.02 . 1 . . . . . . . . 6248 1 714 . 1 1 59 59 VAL CG1 C 13 21.60 0.2 . 1 . . . . . . . . 6248 1 715 . 1 1 59 59 VAL HG11 H 1 0.50 0.02 . 1 . . . . . . . . 6248 1 716 . 1 1 59 59 VAL HG12 H 1 0.50 0.02 . 1 . . . . . . . . 6248 1 717 . 1 1 59 59 VAL HG13 H 1 0.50 0.02 . 1 . . . . . . . . 6248 1 718 . 1 1 59 59 VAL CG2 C 13 22.14 0.2 . 1 . . . . . . . . 6248 1 719 . 1 1 59 59 VAL HG21 H 1 0.52 0.02 . 1 . . . . . . . . 6248 1 720 . 1 1 59 59 VAL HG22 H 1 0.52 0.02 . 1 . . . . . . . . 6248 1 721 . 1 1 59 59 VAL HG23 H 1 0.52 0.02 . 1 . . . . . . . . 6248 1 722 . 1 1 60 60 HIS N N 15 126.02 0.2 . 1 . . . . . . . . 6248 1 723 . 1 1 60 60 HIS H H 1 8.35 0.02 . 1 . . . . . . . . 6248 1 724 . 1 1 60 60 HIS CA C 13 53.66 0.2 . 1 . . . . . . . . 6248 1 725 . 1 1 60 60 HIS HA H 1 5.02 0.02 . 1 . . . . . . . . 6248 1 726 . 1 1 60 60 HIS CB C 13 29.48 0.2 . 1 . . . . . . . . 6248 1 727 . 1 1 60 60 HIS HB2 H 1 3.32 0.02 . 2 . . . . . . . . 6248 1 728 . 1 1 60 60 HIS HB3 H 1 3.19 0.02 . 2 . . . . . . . . 6248 1 729 . 1 1 60 60 HIS CE1 C 13 137.34 0.2 . 1 . . . . . . . . 6248 1 730 . 1 1 60 60 HIS HE1 H 1 8.46 0.02 . 1 . . . . . . . . 6248 1 731 . 1 1 61 61 CYS N N 15 119.27 0.2 . 1 . . . . . . . . 6248 1 732 . 1 1 61 61 CYS H H 1 8.54 0.02 . 1 . . . . . . . . 6248 1 733 . 1 1 61 61 CYS CA C 13 55.91 0.2 . 1 . . . . . . . . 6248 1 734 . 1 1 61 61 CYS HA H 1 4.91 0.02 . 1 . . . . . . . . 6248 1 735 . 1 1 61 61 CYS CB C 13 28.92 0.2 . 1 . . . . . . . . 6248 1 736 . 1 1 61 61 CYS HB2 H 1 3.41 0.02 . 2 . . . . . . . . 6248 1 737 . 1 1 61 61 CYS HB3 H 1 2.31 0.02 . 2 . . . . . . . . 6248 1 738 . 1 1 62 62 SER N N 15 117.49 0.2 . 1 . . . . . . . . 6248 1 739 . 1 1 62 62 SER H H 1 8.09 0.02 . 1 . . . . . . . . 6248 1 740 . 1 1 62 62 SER CA C 13 59.85 0.2 . 1 . . . . . . . . 6248 1 741 . 1 1 62 62 SER HA H 1 4.31 0.02 . 1 . . . . . . . . 6248 1 742 . 1 1 62 62 SER CB C 13 63.22 0.2 . 1 . . . . . . . . 6248 1 743 . 1 1 62 62 SER HB2 H 1 3.95 0.02 . 1 . . . . . . . . 6248 1 744 . 1 1 62 62 SER HB3 H 1 3.95 0.02 . 1 . . . . . . . . 6248 1 745 . 1 1 63 63 ASN N N 15 120.30 0.2 . 1 . . . . . . . . 6248 1 746 . 1 1 63 63 ASN H H 1 8.90 0.02 . 1 . . . . . . . . 6248 1 747 . 1 1 63 63 ASN CA C 13 53.10 0.2 . 1 . . . . . . . . 6248 1 748 . 1 1 63 63 ASN CB C 13 37.92 0.2 . 1 . . . . . . . . 6248 1 749 . 1 1 63 63 ASN HB2 H 1 3.02 0.02 . 1 . . . . . . . . 6248 1 750 . 1 1 63 63 ASN HB3 H 1 2.77 0.02 . 1 . . . . . . . . 6248 1 751 . 1 1 63 63 ASN ND2 N 15 113.46 0.2 . 1 . . . . . . . . 6248 1 752 . 1 1 63 63 ASN HD21 H 1 7.65 0.02 . 1 . . . . . . . . 6248 1 753 . 1 1 63 63 ASN HD22 H 1 6.91 0.02 . 1 . . . . . . . . 6248 1 754 . 1 1 64 64 ASP N N 15 121.05 0.2 . 1 . . . . . . . . 6248 1 755 . 1 1 64 64 ASP H H 1 7.65 0.02 . 1 . . . . . . . . 6248 1 756 . 1 1 64 64 ASP CA C 13 51.98 0.2 . 1 . . . . . . . . 6248 1 757 . 1 1 64 64 ASP HA H 1 5.24 0.02 . 1 . . . . . . . . 6248 1 758 . 1 1 64 64 ASP CB C 13 46.94 0.2 . 1 . . . . . . . . 6248 1 759 . 1 1 64 64 ASP HB2 H 1 2.43 0.02 . 1 . . . . . . . . 6248 1 760 . 1 1 64 64 ASP HB3 H 1 2.50 0.02 . 1 . . . . . . . . 6248 1 761 . 1 1 65 65 PRO CA C 13 64.91 0.2 . 1 . . . . . . . . 6248 1 762 . 1 1 65 65 PRO HA H 1 4.46 0.02 . 1 . . . . . . . . 6248 1 763 . 1 1 65 65 PRO CB C 13 32.29 0.2 . 1 . . . . . . . . 6248 1 764 . 1 1 65 65 PRO HB2 H 1 2.43 0.02 . 1 . . . . . . . . 6248 1 765 . 1 1 65 65 PRO HB3 H 1 1.77 0.02 . 1 . . . . . . . . 6248 1 766 . 1 1 65 65 PRO CG C 13 27.61 0.2 . 1 . . . . . . . . 6248 1 767 . 1 1 65 65 PRO HG2 H 1 2.00 0.02 . 1 . . . . . . . . 6248 1 768 . 1 1 65 65 PRO HG3 H 1 2.13 0.02 . 1 . . . . . . . . 6248 1 769 . 1 1 65 65 PRO CD C 13 51.41 0.2 . 1 . . . . . . . . 6248 1 770 . 1 1 65 65 PRO HD2 H 1 3.85 0.02 . 1 . . . . . . . . 6248 1 771 . 1 1 65 65 PRO HD3 H 1 3.74 0.02 . 1 . . . . . . . . 6248 1 772 . 1 1 66 66 LEU N N 15 121.43 0.2 . 1 . . . . . . . . 6248 1 773 . 1 1 66 66 LEU H H 1 10.01 0.02 . 1 . . . . . . . . 6248 1 774 . 1 1 66 66 LEU CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 775 . 1 1 66 66 LEU HA H 1 3.79 0.02 . 1 . . . . . . . . 6248 1 776 . 1 1 66 66 LEU CB C 13 42.98 0.2 . 1 . . . . . . . . 6248 1 777 . 1 1 66 66 LEU HB2 H 1 1.67 0.02 . 2 . . . . . . . . 6248 1 778 . 1 1 66 66 LEU HB3 H 1 1.58 0.02 . 2 . . . . . . . . 6248 1 779 . 1 1 66 66 LEU CG C 13 26.52 0.2 . 1 . . . . . . . . 6248 1 780 . 1 1 66 66 LEU HG H 1 1.46 0.02 . 1 . . . . . . . . 6248 1 781 . 1 1 66 66 LEU CD1 C 13 23.23 0.2 . 1 . . . . . . . . 6248 1 782 . 1 1 66 66 LEU HD11 H 1 0.32 0.02 . 1 . . . . . . . . 6248 1 783 . 1 1 66 66 LEU HD12 H 1 0.32 0.02 . 1 . . . . . . . . 6248 1 784 . 1 1 66 66 LEU HD13 H 1 0.32 0.02 . 1 . . . . . . . . 6248 1 785 . 1 1 66 66 LEU CD2 C 13 26.52 0.2 . 1 . . . . . . . . 6248 1 786 . 1 1 66 66 LEU HD21 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 787 . 1 1 66 66 LEU HD22 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 788 . 1 1 66 66 LEU HD23 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 789 . 1 1 67 67 GLY N N 15 107.37 0.2 . 1 . . . . . . . . 6248 1 790 . 1 1 67 67 GLY H H 1 8.15 0.02 . 1 . . . . . . . . 6248 1 791 . 1 1 67 67 GLY CA C 13 47.48 0.2 . 1 . . . . . . . . 6248 1 792 . 1 1 67 67 GLY HA2 H 1 4.23 0.02 . 1 . . . . . . . . 6248 1 793 . 1 1 67 67 GLY HA3 H 1 4.23 0.02 . 1 . . . . . . . . 6248 1 794 . 1 1 68 68 GLU N N 15 123.49 0.2 . 1 . . . . . . . . 6248 1 795 . 1 1 68 68 GLU H H 1 7.31 0.02 . 1 . . . . . . . . 6248 1 796 . 1 1 68 68 GLU CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 797 . 1 1 68 68 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . 6248 1 798 . 1 1 68 68 GLU CB C 13 29.48 0.2 . 1 . . . . . . . . 6248 1 799 . 1 1 68 68 GLU HB2 H 1 2.16 0.02 . 1 . . . . . . . . 6248 1 800 . 1 1 68 68 GLU HB3 H 1 2.16 0.02 . 1 . . . . . . . . 6248 1 801 . 1 1 68 68 GLU CG C 13 36.36 0.2 . 1 . . . . . . . . 6248 1 802 . 1 1 68 68 GLU HG2 H 1 2.30 0.02 . 1 . . . . . . . . 6248 1 803 . 1 1 68 68 GLU HG3 H 1 2.18 0.02 . 1 . . . . . . . . 6248 1 804 . 1 1 69 69 LEU N N 15 120.68 0.2 . 1 . . . . . . . . 6248 1 805 . 1 1 69 69 LEU H H 1 7.90 0.02 . 1 . . . . . . . . 6248 1 806 . 1 1 69 69 LEU CA C 13 57.04 0.2 . 1 . . . . . . . . 6248 1 807 . 1 1 69 69 LEU HA H 1 4.06 0.02 . 1 . . . . . . . . 6248 1 808 . 1 1 69 69 LEU CB C 13 41.85 0.2 . 1 . . . . . . . . 6248 1 809 . 1 1 69 69 LEU HB2 H 1 1.55 0.02 . 1 . . . . . . . . 6248 1 810 . 1 1 69 69 LEU HB3 H 1 1.55 0.02 . 1 . . . . . . . . 6248 1 811 . 1 1 69 69 LEU CG C 13 27.27 0.2 . 1 . . . . . . . . 6248 1 812 . 1 1 69 69 LEU HG H 1 1.54 0.02 . 1 . . . . . . . . 6248 1 813 . 1 1 69 69 LEU CD1 C 13 25.42 0.2 . 2 . . . . . . . . 6248 1 814 . 1 1 69 69 LEU HD11 H 1 0.66 0.02 . 2 . . . . . . . . 6248 1 815 . 1 1 69 69 LEU HD12 H 1 0.66 0.02 . 2 . . . . . . . . 6248 1 816 . 1 1 69 69 LEU HD13 H 1 0.66 0.02 . 2 . . . . . . . . 6248 1 817 . 1 1 69 69 LEU CD2 C 13 25.54 0.2 . 2 . . . . . . . . 6248 1 818 . 1 1 69 69 LEU HD21 H 1 0.63 0.02 . 2 . . . . . . . . 6248 1 819 . 1 1 69 69 LEU HD22 H 1 0.63 0.02 . 2 . . . . . . . . 6248 1 820 . 1 1 69 69 LEU HD23 H 1 0.63 0.02 . 2 . . . . . . . . 6248 1 821 . 1 1 70 70 PHE N N 15 117.12 0.2 . 1 . . . . . . . . 6248 1 822 . 1 1 70 70 PHE H H 1 8.30 0.02 . 1 . . . . . . . . 6248 1 823 . 1 1 70 70 PHE CA C 13 57.04 0.2 . 1 . . . . . . . . 6248 1 824 . 1 1 70 70 PHE HA H 1 4.46 0.02 . 1 . . . . . . . . 6248 1 825 . 1 1 70 70 PHE CB C 13 38.48 0.2 . 1 . . . . . . . . 6248 1 826 . 1 1 70 70 PHE HB2 H 1 3.53 0.02 . 1 . . . . . . . . 6248 1 827 . 1 1 70 70 PHE HB3 H 1 3.04 0.02 . 1 . . . . . . . . 6248 1 828 . 1 1 70 70 PHE CD1 C 13 132.15 0.2 . 1 . . . . . . . . 6248 1 829 . 1 1 70 70 PHE HD1 H 1 6.86 0.02 . 1 . . . . . . . . 6248 1 830 . 1 1 70 70 PHE CD2 C 13 132.15 0.2 . 1 . . . . . . . . 6248 1 831 . 1 1 70 70 PHE HD2 H 1 6.86 0.02 . 1 . . . . . . . . 6248 1 832 . 1 1 70 70 PHE CE1 C 13 129.69 0.2 . 1 . . . . . . . . 6248 1 833 . 1 1 70 70 PHE HE1 H 1 6.70 0.02 . 1 . . . . . . . . 6248 1 834 . 1 1 70 70 PHE CE2 C 13 129.69 0.2 . 1 . . . . . . . . 6248 1 835 . 1 1 70 70 PHE HE2 H 1 6.70 0.02 . 1 . . . . . . . . 6248 1 836 . 1 1 70 70 PHE CZ C 13 129.69 0.2 . 1 . . . . . . . . 6248 1 837 . 1 1 70 70 PHE HZ H 1 6.61 0.02 . 1 . . . . . . . . 6248 1 838 . 1 1 71 71 GLY N N 15 111.02 0.2 . 1 . . . . . . . . 6248 1 839 . 1 1 71 71 GLY H H 1 8.23 0.02 . 1 . . . . . . . . 6248 1 840 . 1 1 71 71 GLY CA C 13 46.35 0.2 . 1 . . . . . . . . 6248 1 841 . 1 1 71 71 GLY HA2 H 1 4.00 0.02 . 1 . . . . . . . . 6248 1 842 . 1 1 71 71 GLY HA3 H 1 3.94 0.02 . 1 . . . . . . . . 6248 1 843 . 1 1 72 72 VAL N N 15 110.65 0.2 . 1 . . . . . . . . 6248 1 844 . 1 1 72 72 VAL H H 1 7.35 0.02 . 1 . . . . . . . . 6248 1 845 . 1 1 72 72 VAL CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 846 . 1 1 72 72 VAL HA H 1 4.79 0.02 . 1 . . . . . . . . 6248 1 847 . 1 1 72 72 VAL CB C 13 36.23 0.2 . 1 . . . . . . . . 6248 1 848 . 1 1 72 72 VAL HB H 1 2.41 0.02 . 1 . . . . . . . . 6248 1 849 . 1 1 72 72 VAL CG1 C 13 22.14 0.2 . 1 . . . . . . . . 6248 1 850 . 1 1 72 72 VAL HG11 H 1 0.98 0.02 . 1 . . . . . . . . 6248 1 851 . 1 1 72 72 VAL HG12 H 1 0.98 0.02 . 1 . . . . . . . . 6248 1 852 . 1 1 72 72 VAL HG13 H 1 0.98 0.02 . 1 . . . . . . . . 6248 1 853 . 1 1 72 72 VAL CG2 C 13 18.41 0.2 . 1 . . . . . . . . 6248 1 854 . 1 1 72 72 VAL HG21 H 1 0.77 0.02 . 1 . . . . . . . . 6248 1 855 . 1 1 72 72 VAL HG22 H 1 0.77 0.02 . 1 . . . . . . . . 6248 1 856 . 1 1 72 72 VAL HG23 H 1 0.77 0.02 . 1 . . . . . . . . 6248 1 857 . 1 1 73 73 GLN N N 15 118.99 0.2 . 1 . . . . . . . . 6248 1 858 . 1 1 73 73 GLN H H 1 8.79 0.02 . 1 . . . . . . . . 6248 1 859 . 1 1 73 73 GLN CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 860 . 1 1 73 73 GLN CB C 13 30.04 0.2 . 1 . . . . . . . . 6248 1 861 . 1 1 73 73 GLN CG C 13 34.54 0.2 . 1 . . . . . . . . 6248 1 862 . 1 1 73 73 GLN HG2 H 1 2.45 0.02 . 2 . . . . . . . . 6248 1 863 . 1 1 73 73 GLN HG3 H 1 2.40 0.02 . 2 . . . . . . . . 6248 1 864 . 1 1 74 74 GLU N N 15 119.09 0.2 . 1 . . . . . . . . 6248 1 865 . 1 1 74 74 GLU H H 1 7.65 0.02 . 1 . . . . . . . . 6248 1 866 . 1 1 74 74 GLU CA C 13 54.23 0.2 . 1 . . . . . . . . 6248 1 867 . 1 1 74 74 GLU HA H 1 5.53 0.02 . 1 . . . . . . . . 6248 1 868 . 1 1 74 74 GLU CB C 13 32.85 0.2 . 1 . . . . . . . . 6248 1 869 . 1 1 74 74 GLU HB2 H 1 2.15 0.02 . 1 . . . . . . . . 6248 1 870 . 1 1 74 74 GLU HB3 H 1 1.94 0.02 . 1 . . . . . . . . 6248 1 871 . 1 1 74 74 GLU CG C 13 35.27 0.2 . 1 . . . . . . . . 6248 1 872 . 1 1 74 74 GLU HG2 H 1 2.04 0.02 . 1 . . . . . . . . 6248 1 873 . 1 1 74 74 GLU HG3 H 1 2.04 0.02 . 1 . . . . . . . . 6248 1 874 . 1 1 75 75 PHE N N 15 116.74 0.2 . 1 . . . . . . . . 6248 1 875 . 1 1 75 75 PHE H H 1 8.20 0.02 . 1 . . . . . . . . 6248 1 876 . 1 1 75 75 PHE CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 877 . 1 1 75 75 PHE HA H 1 4.88 0.02 . 1 . . . . . . . . 6248 1 878 . 1 1 75 75 PHE CB C 13 39.60 0.2 . 1 . . . . . . . . 6248 1 879 . 1 1 75 75 PHE HB2 H 1 3.20 0.02 . 1 . . . . . . . . 6248 1 880 . 1 1 75 75 PHE HB3 H 1 3.02 0.02 . 1 . . . . . . . . 6248 1 881 . 1 1 75 75 PHE CD1 C 13 132.15 0.2 . 1 . . . . . . . . 6248 1 882 . 1 1 75 75 PHE HD1 H 1 6.84 0.02 . 1 . . . . . . . . 6248 1 883 . 1 1 75 75 PHE CD2 C 13 132.15 0.2 . 1 . . . . . . . . 6248 1 884 . 1 1 75 75 PHE HD2 H 1 6.84 0.02 . 1 . . . . . . . . 6248 1 885 . 1 1 75 75 PHE CE1 C 13 130.23 0.2 . 1 . . . . . . . . 6248 1 886 . 1 1 75 75 PHE HE1 H 1 7.02 0.02 . 1 . . . . . . . . 6248 1 887 . 1 1 75 75 PHE CE2 C 13 130.23 0.2 . 1 . . . . . . . . 6248 1 888 . 1 1 75 75 PHE HE2 H 1 7.02 0.02 . 1 . . . . . . . . 6248 1 889 . 1 1 75 75 PHE CZ C 13 129.69 0.2 . 1 . . . . . . . . 6248 1 890 . 1 1 75 75 PHE HZ H 1 6.65 0.02 . 1 . . . . . . . . 6248 1 891 . 1 1 76 76 SER N N 15 114.68 0.2 . 1 . . . . . . . . 6248 1 892 . 1 1 76 76 SER H H 1 8.79 0.02 . 1 . . . . . . . . 6248 1 893 . 1 1 76 76 SER CA C 13 54.23 0.2 . 1 . . . . . . . . 6248 1 894 . 1 1 76 76 SER HA H 1 5.51 0.02 . 1 . . . . . . . . 6248 1 895 . 1 1 76 76 SER CB C 13 63.79 0.2 . 1 . . . . . . . . 6248 1 896 . 1 1 76 76 SER HB2 H 1 3.86 0.02 . 1 . . . . . . . . 6248 1 897 . 1 1 76 76 SER HB3 H 1 3.93 0.02 . 1 . . . . . . . . 6248 1 898 . 1 1 77 77 VAL N N 15 122.55 0.2 . 1 . . . . . . . . 6248 1 899 . 1 1 77 77 VAL H H 1 9.31 0.02 . 1 . . . . . . . . 6248 1 900 . 1 1 77 77 VAL CA C 13 63.22 0.2 . 1 . . . . . . . . 6248 1 901 . 1 1 77 77 VAL HA H 1 4.26 0.02 . 1 . . . . . . . . 6248 1 902 . 1 1 77 77 VAL CB C 13 30.04 0.2 . 1 . . . . . . . . 6248 1 903 . 1 1 77 77 VAL HB H 1 2.31 0.02 . 1 . . . . . . . . 6248 1 904 . 1 1 77 77 VAL CG1 C 13 23.23 0.2 . 1 . . . . . . . . 6248 1 905 . 1 1 77 77 VAL HG11 H 1 1.12 0.02 . 1 . . . . . . . . 6248 1 906 . 1 1 77 77 VAL HG12 H 1 1.12 0.02 . 1 . . . . . . . . 6248 1 907 . 1 1 77 77 VAL HG13 H 1 1.12 0.02 . 1 . . . . . . . . 6248 1 908 . 1 1 77 77 VAL CG2 C 13 17.22 0.2 . 1 . . . . . . . . 6248 1 909 . 1 1 77 77 VAL HG21 H 1 0.40 0.02 . 1 . . . . . . . . 6248 1 910 . 1 1 77 77 VAL HG22 H 1 0.40 0.02 . 1 . . . . . . . . 6248 1 911 . 1 1 77 77 VAL HG23 H 1 0.40 0.02 . 1 . . . . . . . . 6248 1 912 . 1 1 78 78 LYS N N 15 118.52 0.2 . 1 . . . . . . . . 6248 1 913 . 1 1 78 78 LYS H H 1 8.04 0.02 . 1 . . . . . . . . 6248 1 914 . 1 1 78 78 LYS CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 915 . 1 1 78 78 LYS HA H 1 4.03 0.02 . 1 . . . . . . . . 6248 1 916 . 1 1 78 78 LYS CB C 13 31.73 0.2 . 1 . . . . . . . . 6248 1 917 . 1 1 78 78 LYS HB2 H 1 1.87 0.02 . 1 . . . . . . . . 6248 1 918 . 1 1 78 78 LYS HB3 H 1 1.55 0.02 . 1 . . . . . . . . 6248 1 919 . 1 1 78 78 LYS CG C 13 25.42 0.2 . 1 . . . . . . . . 6248 1 920 . 1 1 78 78 LYS HG2 H 1 1.22 0.02 . 2 . . . . . . . . 6248 1 921 . 1 1 78 78 LYS HG3 H 1 1.18 0.02 . 2 . . . . . . . . 6248 1 922 . 1 1 78 78 LYS CD C 13 28.70 0.2 . 1 . . . . . . . . 6248 1 923 . 1 1 78 78 LYS HD2 H 1 1.37 0.02 . 1 . . . . . . . . 6248 1 924 . 1 1 78 78 LYS HD3 H 1 1.45 0.02 . 1 . . . . . . . . 6248 1 925 . 1 1 78 78 LYS CE C 13 41.28 0.2 . 1 . . . . . . . . 6248 1 926 . 1 1 78 78 LYS HE2 H 1 2.48 0.02 . 2 . . . . . . . . 6248 1 927 . 1 1 78 78 LYS HE3 H 1 2.38 0.02 . 2 . . . . . . . . 6248 1 928 . 1 1 79 79 GLU N N 15 122.37 0.2 . 1 . . . . . . . . 6248 1 929 . 1 1 79 79 GLU H H 1 7.65 0.02 . 1 . . . . . . . . 6248 1 930 . 1 1 79 79 GLU CA C 13 54.23 0.2 . 1 . . . . . . . . 6248 1 931 . 1 1 79 79 GLU HA H 1 4.57 0.02 . 1 . . . . . . . . 6248 1 932 . 1 1 79 79 GLU CB C 13 27.79 0.2 . 1 . . . . . . . . 6248 1 933 . 1 1 79 79 GLU HB2 H 1 2.42 0.02 . 2 . . . . . . . . 6248 1 934 . 1 1 79 79 GLU HB3 H 1 2.28 0.02 . 2 . . . . . . . . 6248 1 935 . 1 1 79 79 GLU CG C 13 36.79 0.2 . 1 . . . . . . . . 6248 1 936 . 1 1 79 79 GLU HG2 H 1 2.37 0.02 . 1 . . . . . . . . 6248 1 937 . 1 1 79 79 GLU HG3 H 1 2.18 0.02 . 1 . . . . . . . . 6248 1 938 . 1 1 80 80 HIS N N 15 123.40 0.2 . 1 . . . . . . . . 6248 1 939 . 1 1 80 80 HIS H H 1 7.92 0.02 . 1 . . . . . . . . 6248 1 940 . 1 1 80 80 HIS CA C 13 59.29 0.2 . 1 . . . . . . . . 6248 1 941 . 1 1 80 80 HIS HA H 1 4.32 0.02 . 1 . . . . . . . . 6248 1 942 . 1 1 80 80 HIS CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 943 . 1 1 80 80 HIS HB2 H 1 2.26 0.02 . 2 . . . . . . . . 6248 1 944 . 1 1 80 80 HIS HB3 H 1 2.07 0.02 . 2 . . . . . . . . 6248 1 945 . 1 1 80 80 HIS CD2 C 13 128.59 0.2 . 1 . . . . . . . . 6248 1 946 . 1 1 80 80 HIS HD2 H 1 7.09 0.02 . 1 . . . . . . . . 6248 1 947 . 1 1 81 81 ARG N N 15 119.65 0.2 . 1 . . . . . . . . 6248 1 948 . 1 1 81 81 ARG H H 1 8.70 0.02 . 1 . . . . . . . . 6248 1 949 . 1 1 81 81 ARG CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 950 . 1 1 81 81 ARG HA H 1 4.07 0.02 . 1 . . . . . . . . 6248 1 951 . 1 1 81 81 ARG CB C 13 29.48 0.2 . 1 . . . . . . . . 6248 1 952 . 1 1 81 81 ARG HB2 H 1 2.13 0.02 . 1 . . . . . . . . 6248 1 953 . 1 1 81 81 ARG HB3 H 1 2.07 0.02 . 1 . . . . . . . . 6248 1 954 . 1 1 81 81 ARG CG C 13 27.22 0.2 . 1 . . . . . . . . 6248 1 955 . 1 1 81 81 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . 6248 1 956 . 1 1 81 81 ARG HG3 H 1 1.64 0.02 . 1 . . . . . . . . 6248 1 957 . 1 1 81 81 ARG CD C 13 43.54 0.2 . 1 . . . . . . . . 6248 1 958 . 1 1 81 81 ARG HD2 H 1 3.24 0.02 . 1 . . . . . . . . 6248 1 959 . 1 1 81 81 ARG HD3 H 1 3.24 0.02 . 1 . . . . . . . . 6248 1 960 . 1 1 82 82 ARG N N 15 121.90 0.2 . 1 . . . . . . . . 6248 1 961 . 1 1 82 82 ARG H H 1 7.79 0.02 . 1 . . . . . . . . 6248 1 962 . 1 1 82 82 ARG CA C 13 58.73 0.2 . 1 . . . . . . . . 6248 1 963 . 1 1 82 82 ARG HA H 1 4.07 0.02 . 1 . . . . . . . . 6248 1 964 . 1 1 82 82 ARG CB C 13 30.60 0.2 . 1 . . . . . . . . 6248 1 965 . 1 1 82 82 ARG HB2 H 1 1.96 0.02 . 1 . . . . . . . . 6248 1 966 . 1 1 82 82 ARG HB3 H 1 2.06 0.02 . 1 . . . . . . . . 6248 1 967 . 1 1 82 82 ARG CG C 13 27.22 0.2 . 1 . . . . . . . . 6248 1 968 . 1 1 82 82 ARG HG2 H 1 1.53 0.02 . 1 . . . . . . . . 6248 1 969 . 1 1 82 82 ARG HG3 H 1 1.53 0.02 . 1 . . . . . . . . 6248 1 970 . 1 1 82 82 ARG CD C 13 43.47 0.2 . 1 . . . . . . . . 6248 1 971 . 1 1 82 82 ARG HD2 H 1 3.25 0.02 . 2 . . . . . . . . 6248 1 972 . 1 1 82 82 ARG HD3 H 1 3.14 0.02 . 2 . . . . . . . . 6248 1 973 . 1 1 83 83 ILE N N 15 122.65 0.2 . 1 . . . . . . . . 6248 1 974 . 1 1 83 83 ILE H H 1 7.98 0.02 . 1 . . . . . . . . 6248 1 975 . 1 1 83 83 ILE CA C 13 65.48 0.2 . 1 . . . . . . . . 6248 1 976 . 1 1 83 83 ILE HA H 1 3.31 0.02 . 1 . . . . . . . . 6248 1 977 . 1 1 83 83 ILE CB C 13 37.35 0.2 . 1 . . . . . . . . 6248 1 978 . 1 1 83 83 ILE HB H 1 1.97 0.02 . 1 . . . . . . . . 6248 1 979 . 1 1 83 83 ILE CG1 C 13 29.80 0.2 . 1 . . . . . . . . 6248 1 980 . 1 1 83 83 ILE HG12 H 1 0.71 0.02 . 1 . . . . . . . . 6248 1 981 . 1 1 83 83 ILE HG13 H 1 1.69 0.02 . 1 . . . . . . . . 6248 1 982 . 1 1 83 83 ILE CG2 C 13 17.22 0.2 . 1 . . . . . . . . 6248 1 983 . 1 1 83 83 ILE HG21 H 1 0.63 0.02 . 1 . . . . . . . . 6248 1 984 . 1 1 83 83 ILE HG22 H 1 0.63 0.02 . 1 . . . . . . . . 6248 1 985 . 1 1 83 83 ILE HG23 H 1 0.63 0.02 . 1 . . . . . . . . 6248 1 986 . 1 1 83 83 ILE CD1 C 13 15.03 0.2 . 1 . . . . . . . . 6248 1 987 . 1 1 83 83 ILE HD11 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 988 . 1 1 83 83 ILE HD12 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 989 . 1 1 83 83 ILE HD13 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 990 . 1 1 84 84 TYR N N 15 121.05 0.2 . 1 . . . . . . . . 6248 1 991 . 1 1 84 84 TYR H H 1 8.58 0.02 . 1 . . . . . . . . 6248 1 992 . 1 1 84 84 TYR CA C 13 62.66 0.2 . 1 . . . . . . . . 6248 1 993 . 1 1 84 84 TYR HA H 1 3.93 0.02 . 1 . . . . . . . . 6248 1 994 . 1 1 84 84 TYR CB C 13 37.92 0.2 . 1 . . . . . . . . 6248 1 995 . 1 1 84 84 TYR HB2 H 1 3.03 0.02 . 1 . . . . . . . . 6248 1 996 . 1 1 84 84 TYR HB3 H 1 3.03 0.02 . 1 . . . . . . . . 6248 1 997 . 1 1 84 84 TYR CD1 C 13 132.15 0.2 . 1 . . . . . . . . 6248 1 998 . 1 1 84 84 TYR HD1 H 1 7.05 0.02 . 1 . . . . . . . . 6248 1 999 . 1 1 84 84 TYR CD2 C 13 132.15 0.2 . 1 . . . . . . . . 6248 1 1000 . 1 1 84 84 TYR HD2 H 1 7.05 0.02 . 1 . . . . . . . . 6248 1 1001 . 1 1 84 84 TYR CE1 C 13 118.20 0.2 . 1 . . . . . . . . 6248 1 1002 . 1 1 84 84 TYR HE1 H 1 6.77 0.02 . 1 . . . . . . . . 6248 1 1003 . 1 1 84 84 TYR CE2 C 13 118.20 0.2 . 1 . . . . . . . . 6248 1 1004 . 1 1 84 84 TYR HE2 H 1 6.77 0.02 . 1 . . . . . . . . 6248 1 1005 . 1 1 85 85 ALA N N 15 123.68 0.2 . 1 . . . . . . . . 6248 1 1006 . 1 1 85 85 ALA H H 1 7.97 0.02 . 1 . . . . . . . . 6248 1 1007 . 1 1 85 85 ALA CA C 13 54.79 0.2 . 1 . . . . . . . . 6248 1 1008 . 1 1 85 85 ALA HA H 1 4.11 0.02 . 1 . . . . . . . . 6248 1 1009 . 1 1 85 85 ALA CB C 13 18.23 0.2 . 1 . . . . . . . . 6248 1 1010 . 1 1 85 85 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 6248 1 1011 . 1 1 85 85 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 6248 1 1012 . 1 1 85 85 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 6248 1 1013 . 1 1 86 86 MET N N 15 120.49 0.2 . 1 . . . . . . . . 6248 1 1014 . 1 1 86 86 MET H H 1 8.06 0.02 . 1 . . . . . . . . 6248 1 1015 . 1 1 86 86 MET CA C 13 59.29 0.2 . 1 . . . . . . . . 6248 1 1016 . 1 1 86 86 MET HA H 1 3.78 0.02 . 1 . . . . . . . . 6248 1 1017 . 1 1 86 86 MET CB C 13 31.17 0.2 . 1 . . . . . . . . 6248 1 1018 . 1 1 86 86 MET HB2 H 1 1.03 0.02 . 1 . . . . . . . . 6248 1 1019 . 1 1 86 86 MET HB3 H 1 1.29 0.02 . 1 . . . . . . . . 6248 1 1020 . 1 1 86 86 MET CG C 13 30.29 0.2 . 1 . . . . . . . . 6248 1 1021 . 1 1 86 86 MET HG2 H 1 2.32 0.02 . 1 . . . . . . . . 6248 1 1022 . 1 1 86 86 MET HG3 H 1 2.09 0.02 . 1 . . . . . . . . 6248 1 1023 . 1 1 87 87 ILE N N 15 120.59 0.2 . 1 . . . . . . . . 6248 1 1024 . 1 1 87 87 ILE H H 1 8.18 0.02 . 1 . . . . . . . . 6248 1 1025 . 1 1 87 87 ILE CA C 13 66.04 0.2 . 1 . . . . . . . . 6248 1 1026 . 1 1 87 87 ILE HA H 1 3.38 0.02 . 1 . . . . . . . . 6248 1 1027 . 1 1 87 87 ILE CB C 13 37.92 0.2 . 1 . . . . . . . . 6248 1 1028 . 1 1 87 87 ILE HB H 1 1.70 0.02 . 1 . . . . . . . . 6248 1 1029 . 1 1 87 87 ILE CG1 C 13 29.80 0.2 . 1 . . . . . . . . 6248 1 1030 . 1 1 87 87 ILE HG12 H 1 1.77 0.02 . 1 . . . . . . . . 6248 1 1031 . 1 1 87 87 ILE HG13 H 1 0.72 0.02 . 1 . . . . . . . . 6248 1 1032 . 1 1 87 87 ILE CG2 C 13 17.77 0.2 . 1 . . . . . . . . 6248 1 1033 . 1 1 87 87 ILE HG21 H 1 0.74 0.02 . 1 . . . . . . . . 6248 1 1034 . 1 1 87 87 ILE HG22 H 1 0.74 0.02 . 1 . . . . . . . . 6248 1 1035 . 1 1 87 87 ILE HG23 H 1 0.74 0.02 . 1 . . . . . . . . 6248 1 1036 . 1 1 87 87 ILE CD1 C 13 15.58 0.2 . 1 . . . . . . . . 6248 1 1037 . 1 1 87 87 ILE HD11 H 1 0.71 0.02 . 1 . . . . . . . . 6248 1 1038 . 1 1 87 87 ILE HD12 H 1 0.71 0.02 . 1 . . . . . . . . 6248 1 1039 . 1 1 87 87 ILE HD13 H 1 0.71 0.02 . 1 . . . . . . . . 6248 1 1040 . 1 1 88 88 SER N N 15 116.18 0.2 . 1 . . . . . . . . 6248 1 1041 . 1 1 88 88 SER H H 1 8.27 0.02 . 1 . . . . . . . . 6248 1 1042 . 1 1 88 88 SER CA C 13 62.10 0.2 . 1 . . . . . . . . 6248 1 1043 . 1 1 88 88 SER HA H 1 3.96 0.02 . 1 . . . . . . . . 6248 1 1044 . 1 1 89 89 ARG N N 15 119.65 0.2 . 1 . . . . . . . . 6248 1 1045 . 1 1 89 89 ARG H H 1 7.19 0.02 . 1 . . . . . . . . 6248 1 1046 . 1 1 89 89 ARG CA C 13 57.60 0.2 . 1 . . . . . . . . 6248 1 1047 . 1 1 89 89 ARG HA H 1 4.36 0.02 . 1 . . . . . . . . 6248 1 1048 . 1 1 89 89 ARG CB C 13 30.04 0.2 . 1 . . . . . . . . 6248 1 1049 . 1 1 89 89 ARG HB2 H 1 1.95 0.02 . 1 . . . . . . . . 6248 1 1050 . 1 1 89 89 ARG HB3 H 1 1.95 0.02 . 1 . . . . . . . . 6248 1 1051 . 1 1 89 89 ARG CG C 13 27.06 0.2 . 1 . . . . . . . . 6248 1 1052 . 1 1 89 89 ARG HG2 H 1 1.78 0.02 . 1 . . . . . . . . 6248 1 1053 . 1 1 89 89 ARG HG3 H 1 1.78 0.02 . 1 . . . . . . . . 6248 1 1054 . 1 1 89 89 ARG CD C 13 43.47 0.2 . 1 . . . . . . . . 6248 1 1055 . 1 1 89 89 ARG HD2 H 1 3.25 0.02 . 1 . . . . . . . . 6248 1 1056 . 1 1 89 89 ARG HD3 H 1 3.25 0.02 . 1 . . . . . . . . 6248 1 1057 . 1 1 90 90 ASN N N 15 119.84 0.2 . 1 . . . . . . . . 6248 1 1058 . 1 1 90 90 ASN H H 1 8.28 0.02 . 1 . . . . . . . . 6248 1 1059 . 1 1 90 90 ASN CA C 13 53.66 0.2 . 1 . . . . . . . . 6248 1 1060 . 1 1 90 90 ASN HA H 1 4.92 0.02 . 1 . . . . . . . . 6248 1 1061 . 1 1 90 90 ASN CB C 13 41.29 0.2 . 1 . . . . . . . . 6248 1 1062 . 1 1 90 90 ASN HB2 H 1 3.16 0.02 . 1 . . . . . . . . 6248 1 1063 . 1 1 90 90 ASN HB3 H 1 2.50 0.02 . 1 . . . . . . . . 6248 1 1064 . 1 1 90 90 ASN ND2 N 15 118.15 0.2 . 1 . . . . . . . . 6248 1 1065 . 1 1 90 90 ASN HD21 H 1 7.55 0.02 . 1 . . . . . . . . 6248 1 1066 . 1 1 90 90 ASN HD22 H 1 7.19 0.02 . 1 . . . . . . . . 6248 1 1067 . 1 1 91 91 LEU N N 15 118.15 0.2 . 1 . . . . . . . . 6248 1 1068 . 1 1 91 91 LEU H H 1 7.03 0.02 . 1 . . . . . . . . 6248 1 1069 . 1 1 91 91 LEU CA C 13 53.10 0.2 . 1 . . . . . . . . 6248 1 1070 . 1 1 91 91 LEU HA H 1 5.10 0.02 . 1 . . . . . . . . 6248 1 1071 . 1 1 91 91 LEU CB C 13 43.54 0.2 . 1 . . . . . . . . 6248 1 1072 . 1 1 91 91 LEU HB2 H 1 1.44 0.02 . 1 . . . . . . . . 6248 1 1073 . 1 1 91 91 LEU HB3 H 1 1.77 0.02 . 1 . . . . . . . . 6248 1 1074 . 1 1 91 91 LEU CG C 13 24.88 0.2 . 1 . . . . . . . . 6248 1 1075 . 1 1 91 91 LEU HG H 1 2.03 0.02 . 1 . . . . . . . . 6248 1 1076 . 1 1 91 91 LEU CD1 C 13 25.97 0.2 . 1 . . . . . . . . 6248 1 1077 . 1 1 91 91 LEU HD11 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 1078 . 1 1 91 91 LEU HD12 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 1079 . 1 1 91 91 LEU HD13 H 1 0.86 0.02 . 1 . . . . . . . . 6248 1 1080 . 1 1 91 91 LEU CD2 C 13 22.14 0.2 . 1 . . . . . . . . 6248 1 1081 . 1 1 91 91 LEU HD21 H 1 0.66 0.02 . 1 . . . . . . . . 6248 1 1082 . 1 1 91 91 LEU HD22 H 1 0.66 0.02 . 1 . . . . . . . . 6248 1 1083 . 1 1 91 91 LEU HD23 H 1 0.66 0.02 . 1 . . . . . . . . 6248 1 1084 . 1 1 92 92 VAL N N 15 123.40 0.2 . 1 . . . . . . . . 6248 1 1085 . 1 1 92 92 VAL H H 1 8.94 0.02 . 1 . . . . . . . . 6248 1 1086 . 1 1 92 92 VAL CA C 13 62.66 0.2 . 1 . . . . . . . . 6248 1 1087 . 1 1 92 92 VAL HA H 1 4.04 0.02 . 1 . . . . . . . . 6248 1 1088 . 1 1 92 92 VAL CB C 13 32.85 0.2 . 1 . . . . . . . . 6248 1 1089 . 1 1 92 92 VAL HB H 1 2.02 0.02 . 1 . . . . . . . . 6248 1 1090 . 1 1 92 92 VAL CG1 C 13 21.05 0.2 . 1 . . . . . . . . 6248 1 1091 . 1 1 92 92 VAL HG11 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1092 . 1 1 92 92 VAL HG12 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1093 . 1 1 92 92 VAL HG13 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1094 . 1 1 92 92 VAL CG2 C 13 21.05 0.2 . 1 . . . . . . . . 6248 1 1095 . 1 1 92 92 VAL HG21 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1096 . 1 1 92 92 VAL HG22 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1097 . 1 1 92 92 VAL HG23 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1098 . 1 1 93 93 SER N N 15 121.33 0.2 . 1 . . . . . . . . 6248 1 1099 . 1 1 93 93 SER H H 1 8.46 0.02 . 1 . . . . . . . . 6248 1 1100 . 1 1 93 93 SER CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 1101 . 1 1 93 93 SER HA H 1 3.95 0.02 . 1 . . . . . . . . 6248 1 1102 . 1 1 94 94 ALA N N 15 128.18 0.2 . 1 . . . . . . . . 6248 1 1103 . 1 1 94 94 ALA H H 1 8.44 0.02 . 1 . . . . . . . . 6248 1 1104 . 1 1 94 94 ALA CA C 13 51.98 0.2 . 1 . . . . . . . . 6248 1 1105 . 1 1 94 94 ALA HA H 1 4.40 0.02 . 1 . . . . . . . . 6248 1 1106 . 1 1 94 94 ALA CB C 13 19.36 0.2 . 1 . . . . . . . . 6248 1 1107 . 1 1 94 94 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 6248 1 1108 . 1 1 94 94 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 6248 1 1109 . 1 1 94 94 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 6248 1 1110 . 1 1 95 95 ASN N N 15 119.55 0.2 . 1 . . . . . . . . 6248 1 1111 . 1 1 95 95 ASN H H 1 8.46 0.02 . 1 . . . . . . . . 6248 1 1112 . 1 1 95 95 ASN CA C 13 53.10 0.2 . 1 . . . . . . . . 6248 1 1113 . 1 1 95 95 ASN HA H 1 4.76 0.02 . 1 . . . . . . . . 6248 1 1114 . 1 1 95 95 ASN CB C 13 38.48 0.2 . 1 . . . . . . . . 6248 1 1115 . 1 1 95 95 ASN HB2 H 1 2.80 0.02 . 1 . . . . . . . . 6248 1 1116 . 1 1 95 95 ASN HB3 H 1 2.80 0.02 . 1 . . . . . . . . 6248 1 1117 . 1 1 95 95 ASN ND2 N 15 115.34 0.2 . 1 . . . . . . . . 6248 1 1118 . 1 1 95 95 ASN HD21 H 1 7.66 0.02 . 1 . . . . . . . . 6248 1 1119 . 1 1 95 95 ASN HD22 H 1 6.92 0.02 . 1 . . . . . . . . 6248 1 1120 . 1 1 96 96 VAL N N 15 122.37 0.2 . 1 . . . . . . . . 6248 1 1121 . 1 1 96 96 VAL H H 1 8.17 0.02 . 1 . . . . . . . . 6248 1 1122 . 1 1 96 96 VAL CA C 13 62.10 0.2 . 1 . . . . . . . . 6248 1 1123 . 1 1 96 96 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . 6248 1 1124 . 1 1 96 96 VAL CB C 13 32.85 0.2 . 1 . . . . . . . . 6248 1 1125 . 1 1 96 96 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . 6248 1 1126 . 1 1 96 96 VAL CG1 C 13 20.50 0.2 . 1 . . . . . . . . 6248 1 1127 . 1 1 96 96 VAL HG11 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1128 . 1 1 96 96 VAL HG12 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1129 . 1 1 96 96 VAL HG13 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1130 . 1 1 96 96 VAL CG2 C 13 20.50 0.2 . 1 . . . . . . . . 6248 1 1131 . 1 1 96 96 VAL HG21 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1132 . 1 1 96 96 VAL HG22 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1133 . 1 1 96 96 VAL HG23 H 1 0.95 0.02 . 1 . . . . . . . . 6248 1 1134 . 1 1 97 97 LYS N N 15 126.58 0.2 . 1 . . . . . . . . 6248 1 1135 . 1 1 97 97 LYS H H 1 8.42 0.02 . 1 . . . . . . . . 6248 1 1136 . 1 1 97 97 LYS CA C 13 55.91 0.2 . 1 . . . . . . . . 6248 1 1137 . 1 1 97 97 LYS HA H 1 4.35 0.02 . 1 . . . . . . . . 6248 1 1138 . 1 1 97 97 LYS CB C 13 32.85 0.2 . 1 . . . . . . . . 6248 1 1139 . 1 1 97 97 LYS HB2 H 1 1.85 0.02 . 1 . . . . . . . . 6248 1 1140 . 1 1 97 97 LYS HB3 H 1 1.78 0.02 . 1 . . . . . . . . 6248 1 1141 . 1 1 97 97 LYS CG C 13 24.33 0.2 . 1 . . . . . . . . 6248 1 1142 . 1 1 97 97 LYS HG2 H 1 1.43 0.02 . 1 . . . . . . . . 6248 1 1143 . 1 1 97 97 LYS HG3 H 1 1.46 0.02 . 1 . . . . . . . . 6248 1 1144 . 1 1 97 97 LYS CD C 13 28.70 0.2 . 1 . . . . . . . . 6248 1 1145 . 1 1 97 97 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . 6248 1 1146 . 1 1 97 97 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . 6248 1 1147 . 1 1 97 97 LYS CE C 13 41.83 0.2 . 1 . . . . . . . . 6248 1 1148 . 1 1 97 97 LYS HE2 H 1 3.01 0.02 . 1 . . . . . . . . 6248 1 1149 . 1 1 97 97 LYS HE3 H 1 3.01 0.02 . 1 . . . . . . . . 6248 1 1150 . 1 1 98 98 GLU N N 15 124.15 0.2 . 1 . . . . . . . . 6248 1 1151 . 1 1 98 98 GLU H H 1 8.50 0.02 . 1 . . . . . . . . 6248 1 1152 . 1 1 98 98 GLU CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 1153 . 1 1 98 98 GLU HA H 1 4.32 0.02 . 1 . . . . . . . . 6248 1 1154 . 1 1 98 98 GLU CB C 13 30.04 0.2 . 1 . . . . . . . . 6248 1 1155 . 1 1 98 98 GLU HB2 H 1 2.08 0.02 . 2 . . . . . . . . 6248 1 1156 . 1 1 98 98 GLU HB3 H 1 1.94 0.02 . 2 . . . . . . . . 6248 1 1157 . 1 1 98 98 GLU CG C 13 36.36 0.2 . 1 . . . . . . . . 6248 1 1158 . 1 1 98 98 GLU HG2 H 1 2.28 0.02 . 1 . . . . . . . . 6248 1 1159 . 1 1 98 98 GLU HG3 H 1 2.28 0.02 . 1 . . . . . . . . 6248 1 1160 . 1 1 99 99 SER N N 15 118.52 0.2 . 1 . . . . . . . . 6248 1 1161 . 1 1 99 99 SER H H 1 8.43 0.02 . 1 . . . . . . . . 6248 1 1162 . 1 1 99 99 SER CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 1163 . 1 1 99 99 SER HA H 1 4.50 0.02 . 1 . . . . . . . . 6248 1 1164 . 1 1 99 99 SER CB C 13 63.79 0.2 . 1 . . . . . . . . 6248 1 1165 . 1 1 99 99 SER HB2 H 1 3.82 0.02 . 1 . . . . . . . . 6248 1 1166 . 1 1 99 99 SER HB3 H 1 3.82 0.02 . 1 . . . . . . . . 6248 1 1167 . 1 1 100 100 SER N N 15 119.74 0.2 . 1 . . . . . . . . 6248 1 1168 . 1 1 100 100 SER H H 1 8.47 0.02 . 1 . . . . . . . . 6248 1 1169 . 1 1 100 100 SER CA C 13 58.16 0.2 . 1 . . . . . . . . 6248 1 1170 . 1 1 100 100 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 6248 1 1171 . 1 1 100 100 SER CB C 13 63.79 0.2 . 1 . . . . . . . . 6248 1 1172 . 1 1 100 100 SER HB2 H 1 3.82 0.02 . 1 . . . . . . . . 6248 1 1173 . 1 1 100 100 SER HB3 H 1 3.82 0.02 . 1 . . . . . . . . 6248 1 1174 . 1 1 101 101 GLU N N 15 123.87 0.2 . 1 . . . . . . . . 6248 1 1175 . 1 1 101 101 GLU H H 1 8.44 0.02 . 1 . . . . . . . . 6248 1 1176 . 1 1 101 101 GLU CA C 13 56.48 0.2 . 1 . . . . . . . . 6248 1 1177 . 1 1 101 101 GLU HA H 1 4.30 0.02 . 1 . . . . . . . . 6248 1 1178 . 1 1 101 101 GLU CB C 13 30.04 0.2 . 1 . . . . . . . . 6248 1 1179 . 1 1 101 101 GLU HB2 H 1 2.00 0.02 . 1 . . . . . . . . 6248 1 1180 . 1 1 101 101 GLU HB3 H 1 2.25 0.02 . 1 . . . . . . . . 6248 1 1181 . 1 1 101 101 GLU CG C 13 36.23 0.2 . 1 . . . . . . . . 6248 1 1182 . 1 1 101 101 GLU HG2 H 1 2.27 0.02 . 1 . . . . . . . . 6248 1 1183 . 1 1 101 101 GLU HG3 H 1 2.27 0.02 . 1 . . . . . . . . 6248 1 1184 . 1 1 102 102 ASP N N 15 123.02 0.2 . 1 . . . . . . . . 6248 1 1185 . 1 1 102 102 ASP H H 1 8.33 0.02 . 1 . . . . . . . . 6248 1 1186 . 1 1 102 102 ASP CA C 13 54.23 0.2 . 1 . . . . . . . . 6248 1 1187 . 1 1 102 102 ASP HA H 1 4.60 0.02 . 1 . . . . . . . . 6248 1 1188 . 1 1 102 102 ASP CB C 13 40.73 0.2 . 1 . . . . . . . . 6248 1 1189 . 1 1 102 102 ASP HB2 H 1 2.67 0.02 . 1 . . . . . . . . 6248 1 1190 . 1 1 102 102 ASP HB3 H 1 2.62 0.02 . 1 . . . . . . . . 6248 1 1191 . 1 1 103 103 ILE N N 15 121.62 0.2 . 1 . . . . . . . . 6248 1 1192 . 1 1 103 103 ILE H H 1 7.91 0.02 . 1 . . . . . . . . 6248 1 1193 . 1 1 103 103 ILE CA C 13 61.54 0.2 . 1 . . . . . . . . 6248 1 1194 . 1 1 103 103 ILE HA H 1 4.07 0.02 . 1 . . . . . . . . 6248 1 1195 . 1 1 103 103 ILE CB C 13 38.48 0.2 . 1 . . . . . . . . 6248 1 1196 . 1 1 103 103 ILE HB H 1 1.75 0.02 . 1 . . . . . . . . 6248 1 1197 . 1 1 103 103 ILE CG1 C 13 27.06 0.2 . 1 . . . . . . . . 6248 1 1198 . 1 1 103 103 ILE HG12 H 1 1.00 0.02 . 1 . . . . . . . . 6248 1 1199 . 1 1 103 103 ILE HG13 H 1 1.10 0.02 . 1 . . . . . . . . 6248 1 1200 . 1 1 103 103 ILE CG2 C 13 17.22 0.2 . 1 . . . . . . . . 6248 1 1201 . 1 1 103 103 ILE HG21 H 1 0.68 0.02 . 1 . . . . . . . . 6248 1 1202 . 1 1 103 103 ILE HG22 H 1 0.68 0.02 . 1 . . . . . . . . 6248 1 1203 . 1 1 103 103 ILE HG23 H 1 0.68 0.02 . 1 . . . . . . . . 6248 1 1204 . 1 1 103 103 ILE CD1 C 13 12.84 0.2 . 1 . . . . . . . . 6248 1 1205 . 1 1 103 103 ILE HD11 H 1 0.75 0.02 . 1 . . . . . . . . 6248 1 1206 . 1 1 103 103 ILE HD12 H 1 0.75 0.02 . 1 . . . . . . . . 6248 1 1207 . 1 1 103 103 ILE HD13 H 1 0.75 0.02 . 1 . . . . . . . . 6248 1 1208 . 1 1 104 104 PHE N N 15 123.96 0.2 . 1 . . . . . . . . 6248 1 1209 . 1 1 104 104 PHE H H 1 8.25 0.02 . 1 . . . . . . . . 6248 1 1210 . 1 1 104 104 PHE CA C 13 57.60 0.2 . 1 . . . . . . . . 6248 1 1211 . 1 1 104 104 PHE HA H 1 4.65 0.02 . 1 . . . . . . . . 6248 1 1212 . 1 1 104 104 PHE CB C 13 39.04 0.2 . 1 . . . . . . . . 6248 1 1213 . 1 1 104 104 PHE HB2 H 1 3.23 0.02 . 1 . . . . . . . . 6248 1 1214 . 1 1 104 104 PHE HB3 H 1 3.00 0.02 . 1 . . . . . . . . 6248 1 1215 . 1 1 104 104 PHE CD1 C 13 131.88 0.2 . 1 . . . . . . . . 6248 1 1216 . 1 1 104 104 PHE HD1 H 1 7.28 0.02 . 1 . . . . . . . . 6248 1 1217 . 1 1 104 104 PHE CD2 C 13 131.88 0.2 . 1 . . . . . . . . 6248 1 1218 . 1 1 104 104 PHE HD2 H 1 7.28 0.02 . 1 . . . . . . . . 6248 1 1219 . 1 1 105 105 GLY N N 15 111.30 0.2 . 1 . . . . . . . . 6248 1 1220 . 1 1 105 105 GLY H H 1 8.21 0.02 . 1 . . . . . . . . 6248 1 1221 . 1 1 105 105 GLY CA C 13 45.23 0.2 . 1 . . . . . . . . 6248 1 1222 . 1 1 105 105 GLY HA2 H 1 3.94 0.02 . 1 . . . . . . . . 6248 1 1223 . 1 1 105 105 GLY HA3 H 1 3.94 0.02 . 1 . . . . . . . . 6248 1 1224 . 1 1 106 106 ASN N N 15 120.77 0.2 . 1 . . . . . . . . 6248 1 1225 . 1 1 106 106 ASN H H 1 8.34 0.02 . 1 . . . . . . . . 6248 1 1226 . 1 1 106 106 ASN CA C 13 53.10 0.2 . 1 . . . . . . . . 6248 1 1227 . 1 1 106 106 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . 6248 1 1228 . 1 1 106 106 ASN CB C 13 39.04 0.2 . 1 . . . . . . . . 6248 1 1229 . 1 1 106 106 ASN HB2 H 1 2.84 0.02 . 1 . . . . . . . . 6248 1 1230 . 1 1 106 106 ASN HB3 H 1 2.74 0.02 . 1 . . . . . . . . 6248 1 1231 . 1 1 106 106 ASN ND2 N 15 114.77 0.2 . 1 . . . . . . . . 6248 1 1232 . 1 1 106 106 ASN HD21 H 1 7.66 0.02 . 1 . . . . . . . . 6248 1 1233 . 1 1 106 106 ASN HD22 H 1 6.96 0.02 . 1 . . . . . . . . 6248 1 1234 . 1 1 107 107 VAL N N 15 125.18 0.2 . 1 . . . . . . . . 6248 1 1235 . 1 1 107 107 VAL H H 1 7.71 0.02 . 1 . . . . . . . . 6248 1 1236 . 1 1 107 107 VAL CA C 13 63.22 0.2 . 1 . . . . . . . . 6248 1 1237 . 1 1 107 107 VAL HA H 1 4.07 0.02 . 1 . . . . . . . . 6248 1 1238 . 1 1 107 107 VAL CB C 13 32.85 0.2 . 1 . . . . . . . . 6248 1 1239 . 1 1 107 107 VAL HB H 1 2.11 0.02 . 1 . . . . . . . . 6248 1 1240 . 1 1 107 107 VAL CG1 C 13 19.96 0.2 . 1 . . . . . . . . 6248 1 1241 . 1 1 107 107 VAL HG11 H 1 0.89 0.02 . 1 . . . . . . . . 6248 1 1242 . 1 1 107 107 VAL HG12 H 1 0.89 0.02 . 1 . . . . . . . . 6248 1 1243 . 1 1 107 107 VAL HG13 H 1 0.89 0.02 . 1 . . . . . . . . 6248 1 1244 . 1 1 107 107 VAL CG2 C 13 19.96 0.2 . 1 . . . . . . . . 6248 1 1245 . 1 1 107 107 VAL HG21 H 1 0.89 0.02 . 1 . . . . . . . . 6248 1 1246 . 1 1 107 107 VAL HG22 H 1 0.89 0.02 . 1 . . . . . . . . 6248 1 1247 . 1 1 107 107 VAL HG23 H 1 0.89 0.02 . 1 . . . . . . . . 6248 1 stop_ save_