data_6331 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6331 _Entry.Title ; NMR assignment of the SH2 domain from the human feline sarcoma oncogene FES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-09-26 _Entry.Accession_date 2004-09-27 _Entry.Last_release_date 2005-01-07 _Entry.Original_release_date 2005-01-07 _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 '1H, 13C, and 15N chemical shift assignments' _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 Anna Scott . . . 6331 2 David Pantoja-Uceda . . . 6331 3 Seizo Koshiba . . . 6331 4 Makoto Inoue . . . 6331 5 Takanori Kigawa . . . 6331 6 Takaho Terada . . . 6331 7 Mikako Shirouzu . . . 6331 8 Akiko Tanaka . . . 6331 9 Sumio Sugano . . . 6331 10 Shigeyuki Yokoyama . . . 6331 11 Peter Guntert . . . 6331 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6331 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 492 6331 '1H chemical shifts' 797 6331 '15N chemical shifts' 111 6331 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 . . 2005-01-07 2004-09-26 original author . 6331 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6331 _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 ; Letter to the Editor: NMR assignment of the SH2 domain from the human feline sarcoma oncogene FES ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 4 _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 463 _Citation.Page_last 464 _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 Anna Scott . . . 6331 1 2 David Pantoja-Uceda . . . 6331 1 3 Seizo Koshiba . . . 6331 1 4 Makoto Inoue . . . 6331 1 5 Takanori Kigawa . . . 6331 1 6 Takaho Terada . . . 6331 1 7 Mikako Shirouzu . . . 6331 1 8 Akiko Tanaka . . . 6331 1 9 Sumio Sugano . . . 6331 1 10 Shigeyuki Yokoyama . . . 6331 1 11 Peter Guntert . . . 6331 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Assignment note' 6331 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_molecular_system_SH2 _Assembly.Sf_category assembly _Assembly.Sf_framecode molecular_system_SH2 _Assembly.Entry_ID 6331 _Assembly.ID 1 _Assembly.Name 'SH2 domain' _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 . _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 6331 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 'SH2 domain' 1 $SH2_domain . . . native . . . . . 6331 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'SH2 domain' system 6331 1 'SH2 domain' abbreviation 6331 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH2_domain _Entity.Sf_category entity _Entity.Sf_framecode SH2_domain _Entity.Entry_ID 6331 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SH2 domain from the human feline sarcoma oncogene FES' _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 ; GSSGSSGEVQKPLHEQLWYH GAIPRAEVAELLVHSGDFLV RESQGKQEYVLSVLWDGLPR HFIIQSLDNLYRLEGEGFPS IPLLIDHLLSTQQPLTKKSG VVLHRAVPSGPSSG ; _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 114 _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 . _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 1WQU . "Solution Structure Of The Human Fes Sh2 Domain" . . . . . 100.00 114 100.00 100.00 9.52e-74 . . . . 6331 1 2 no PDB 2DCR . "Fully Automated Solution Structure Determination Of The Fes Sh2 Domain" . . . . . 100.00 114 100.00 100.00 9.52e-74 . . . . 6331 1 3 no PDB 3BKB . "Crystal Structure Of Human Feline Sarcoma Viral Oncogene Homologue (V- Fes)" . . . . . 89.47 377 99.02 99.02 5.84e-63 . . . . 6331 1 4 no PDB 3CBL . "Crystal Structure Of Human Feline Sarcoma Viral Oncogene Homologue (v- Fes) In Complex With Staurosporine And A Consensus Pepti" . . . . . 89.47 377 99.02 99.02 5.84e-63 . . . . 6331 1 5 no PDB 3CD3 . "Crystal Structure Of Phosphorylated Human Feline Sarcoma Viral Oncogene Homologue (V-Fes) In Complex With Staurosporine And A C" . . . . . 89.47 377 99.02 99.02 5.25e-63 . . . . 6331 1 6 no PDB 4E93 . "Crystal Structure Of Human Feline Sarcoma Viral Oncogene Homologue (V- Fes)in Complex With Tae684" . . . . . 89.47 377 99.02 99.02 5.84e-63 . . . . 6331 1 7 no DBJ BAG35443 . "unnamed protein product [Homo sapiens]" . . . . . 89.47 822 99.02 99.02 1.75e-60 . . . . 6331 1 8 no DBJ BAG62301 . "unnamed protein product [Homo sapiens]" . . . . . 89.47 804 99.02 99.02 1.85e-60 . . . . 6331 1 9 no DBJ BAJ20714 . "feline sarcoma oncogene [synthetic construct]" . . . . . 89.47 822 99.02 99.02 1.75e-60 . . . . 6331 1 10 no EMBL CAA29619 . "NCP92 [Homo sapiens]" . . . . . 89.47 822 99.02 99.02 1.75e-60 . . . . 6331 1 11 no EMBL CAA36438 . "c-fes [Homo sapiens]" . . . . . 89.47 822 99.02 99.02 1.77e-60 . . . . 6331 1 12 no GB AAH35357 . "Feline sarcoma oncogene [Homo sapiens]" . . . . . 89.47 822 99.02 99.02 1.75e-60 . . . . 6331 1 13 no GB AAS82868 . "proto-oncogene c-fes variant 3 [Homo sapiens]" . . . . . 89.47 764 99.02 99.02 1.33e-60 . . . . 6331 1 14 no GB AAX29908 . "feline sarcoma oncogene [synthetic construct]" . . . . . 89.47 823 99.02 99.02 1.76e-60 . . . . 6331 1 15 no GB AAX42468 . "feline sarcoma oncogene [synthetic construct]" . . . . . 89.47 822 99.02 99.02 1.75e-60 . . . . 6331 1 16 no GB ABM82276 . "feline sarcoma oncogene [synthetic construct]" . . . . . 89.47 822 99.02 99.02 1.75e-60 . . . . 6331 1 17 no REF NP_001137255 . "tyrosine-protein kinase Fes/Fps isoform 2 [Homo sapiens]" . . . . . 89.47 764 99.02 99.02 1.62e-60 . . . . 6331 1 18 no REF NP_001996 . "tyrosine-protein kinase Fes/Fps isoform 1 [Homo sapiens]" . . . . . 89.47 822 99.02 99.02 1.75e-60 . . . . 6331 1 19 no REF XP_001093848 . "PREDICTED: tyrosine-protein kinase Fes/Fps isoform 5 [Macaca mulatta]" . . . . . 89.47 823 99.02 99.02 1.55e-60 . . . . 6331 1 20 no REF XP_001169472 . "PREDICTED: tyrosine-protein kinase Fes/Fps isoform X1 [Pan troglodytes]" . . . . . 89.47 822 99.02 99.02 1.67e-60 . . . . 6331 1 21 no REF XP_003268554 . "PREDICTED: tyrosine-protein kinase Fes/Fps isoform 3 [Nomascus leucogenys]" . . . . . 88.60 818 99.01 99.01 1.42e-59 . . . . 6331 1 22 no SP P07332 . "RecName: Full=Tyrosine-protein kinase Fes/Fps; AltName: Full=Feline sarcoma/Fujinami avian sarcoma oncogene homolog; AltName: F" . . . . . 89.47 822 99.02 99.02 1.75e-60 . . . . 6331 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SH2 domain from the human feline sarcoma oncogene FES' common 6331 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 . GLY . 6331 1 2 . SER . 6331 1 3 . SER . 6331 1 4 . GLY . 6331 1 5 . SER . 6331 1 6 . SER . 6331 1 7 . GLY . 6331 1 8 . GLU . 6331 1 9 . VAL . 6331 1 10 . GLN . 6331 1 11 . LYS . 6331 1 12 . PRO . 6331 1 13 . LEU . 6331 1 14 . HIS . 6331 1 15 . GLU . 6331 1 16 . GLN . 6331 1 17 . LEU . 6331 1 18 . TRP . 6331 1 19 . TYR . 6331 1 20 . HIS . 6331 1 21 . GLY . 6331 1 22 . ALA . 6331 1 23 . ILE . 6331 1 24 . PRO . 6331 1 25 . ARG . 6331 1 26 . ALA . 6331 1 27 . GLU . 6331 1 28 . VAL . 6331 1 29 . ALA . 6331 1 30 . GLU . 6331 1 31 . LEU . 6331 1 32 . LEU . 6331 1 33 . VAL . 6331 1 34 . HIS . 6331 1 35 . SER . 6331 1 36 . GLY . 6331 1 37 . ASP . 6331 1 38 . PHE . 6331 1 39 . LEU . 6331 1 40 . VAL . 6331 1 41 . ARG . 6331 1 42 . GLU . 6331 1 43 . SER . 6331 1 44 . GLN . 6331 1 45 . GLY . 6331 1 46 . LYS . 6331 1 47 . GLN . 6331 1 48 . GLU . 6331 1 49 . TYR . 6331 1 50 . VAL . 6331 1 51 . LEU . 6331 1 52 . SER . 6331 1 53 . VAL . 6331 1 54 . LEU . 6331 1 55 . TRP . 6331 1 56 . ASP . 6331 1 57 . GLY . 6331 1 58 . LEU . 6331 1 59 . PRO . 6331 1 60 . ARG . 6331 1 61 . HIS . 6331 1 62 . PHE . 6331 1 63 . ILE . 6331 1 64 . ILE . 6331 1 65 . GLN . 6331 1 66 . SER . 6331 1 67 . LEU . 6331 1 68 . ASP . 6331 1 69 . ASN . 6331 1 70 . LEU . 6331 1 71 . TYR . 6331 1 72 . ARG . 6331 1 73 . LEU . 6331 1 74 . GLU . 6331 1 75 . GLY . 6331 1 76 . GLU . 6331 1 77 . GLY . 6331 1 78 . PHE . 6331 1 79 . PRO . 6331 1 80 . SER . 6331 1 81 . ILE . 6331 1 82 . PRO . 6331 1 83 . LEU . 6331 1 84 . LEU . 6331 1 85 . ILE . 6331 1 86 . ASP . 6331 1 87 . HIS . 6331 1 88 . LEU . 6331 1 89 . LEU . 6331 1 90 . SER . 6331 1 91 . THR . 6331 1 92 . GLN . 6331 1 93 . GLN . 6331 1 94 . PRO . 6331 1 95 . LEU . 6331 1 96 . THR . 6331 1 97 . LYS . 6331 1 98 . LYS . 6331 1 99 . SER . 6331 1 100 . GLY . 6331 1 101 . VAL . 6331 1 102 . VAL . 6331 1 103 . LEU . 6331 1 104 . HIS . 6331 1 105 . ARG . 6331 1 106 . ALA . 6331 1 107 . VAL . 6331 1 108 . PRO . 6331 1 109 . SER . 6331 1 110 . GLY . 6331 1 111 . PRO . 6331 1 112 . SER . 6331 1 113 . SER . 6331 1 114 . GLY . 6331 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 . GLY 1 1 6331 1 . SER 2 2 6331 1 . SER 3 3 6331 1 . GLY 4 4 6331 1 . SER 5 5 6331 1 . SER 6 6 6331 1 . GLY 7 7 6331 1 . GLU 8 8 6331 1 . VAL 9 9 6331 1 . GLN 10 10 6331 1 . LYS 11 11 6331 1 . PRO 12 12 6331 1 . LEU 13 13 6331 1 . HIS 14 14 6331 1 . GLU 15 15 6331 1 . GLN 16 16 6331 1 . LEU 17 17 6331 1 . TRP 18 18 6331 1 . TYR 19 19 6331 1 . HIS 20 20 6331 1 . GLY 21 21 6331 1 . ALA 22 22 6331 1 . ILE 23 23 6331 1 . PRO 24 24 6331 1 . ARG 25 25 6331 1 . ALA 26 26 6331 1 . GLU 27 27 6331 1 . VAL 28 28 6331 1 . ALA 29 29 6331 1 . GLU 30 30 6331 1 . LEU 31 31 6331 1 . LEU 32 32 6331 1 . VAL 33 33 6331 1 . HIS 34 34 6331 1 . SER 35 35 6331 1 . GLY 36 36 6331 1 . ASP 37 37 6331 1 . PHE 38 38 6331 1 . LEU 39 39 6331 1 . VAL 40 40 6331 1 . ARG 41 41 6331 1 . GLU 42 42 6331 1 . SER 43 43 6331 1 . GLN 44 44 6331 1 . GLY 45 45 6331 1 . LYS 46 46 6331 1 . GLN 47 47 6331 1 . GLU 48 48 6331 1 . TYR 49 49 6331 1 . VAL 50 50 6331 1 . LEU 51 51 6331 1 . SER 52 52 6331 1 . VAL 53 53 6331 1 . LEU 54 54 6331 1 . TRP 55 55 6331 1 . ASP 56 56 6331 1 . GLY 57 57 6331 1 . LEU 58 58 6331 1 . PRO 59 59 6331 1 . ARG 60 60 6331 1 . HIS 61 61 6331 1 . PHE 62 62 6331 1 . ILE 63 63 6331 1 . ILE 64 64 6331 1 . GLN 65 65 6331 1 . SER 66 66 6331 1 . LEU 67 67 6331 1 . ASP 68 68 6331 1 . ASN 69 69 6331 1 . LEU 70 70 6331 1 . TYR 71 71 6331 1 . ARG 72 72 6331 1 . LEU 73 73 6331 1 . GLU 74 74 6331 1 . GLY 75 75 6331 1 . GLU 76 76 6331 1 . GLY 77 77 6331 1 . PHE 78 78 6331 1 . PRO 79 79 6331 1 . SER 80 80 6331 1 . ILE 81 81 6331 1 . PRO 82 82 6331 1 . LEU 83 83 6331 1 . LEU 84 84 6331 1 . ILE 85 85 6331 1 . ASP 86 86 6331 1 . HIS 87 87 6331 1 . LEU 88 88 6331 1 . LEU 89 89 6331 1 . SER 90 90 6331 1 . THR 91 91 6331 1 . GLN 92 92 6331 1 . GLN 93 93 6331 1 . PRO 94 94 6331 1 . LEU 95 95 6331 1 . THR 96 96 6331 1 . LYS 97 97 6331 1 . LYS 98 98 6331 1 . SER 99 99 6331 1 . GLY 100 100 6331 1 . VAL 101 101 6331 1 . VAL 102 102 6331 1 . LEU 103 103 6331 1 . HIS 104 104 6331 1 . ARG 105 105 6331 1 . ALA 106 106 6331 1 . VAL 107 107 6331 1 . PRO 108 108 6331 1 . SER 109 109 6331 1 . GLY 110 110 6331 1 . PRO 111 111 6331 1 . SER 112 112 6331 1 . SER 113 113 6331 1 . GLY 114 114 6331 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6331 _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 $SH2_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6331 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 6331 _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 $SH2_domain . 'cell free synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6331 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6331 _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 'SH2 domain from the human feline sarcoma oncogene FES' '[U-13C; U-15N]' . . 1 $SH2_domain . . 1.2 . . mM . . . . 6331 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 6331 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.2 pH 6331 1 temperature 298 1 K 6331 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6331 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6331 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AV _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6331 _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_1 Bruker DRX . 600 . . . 6331 1 2 NMR_spectrometer_2 Bruker AV . 800 . . . 6331 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 6331 _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 '15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 2 '15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 3 '15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 4 '13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 5 '13C NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 6 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 7 HCCH-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 8 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 9 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 10 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 11 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 12 CBCANH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 13 HBHA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 14 (H)CC(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 1 15 H(CCCO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6331 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 6331 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6331 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6331 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6331 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '13C 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6331 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '13C 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6331 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6331 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCCH-COSY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6331 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCO _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6331 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HN(CO)CA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6331 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HNCA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6331 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CBCA(CO)NH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6331 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name CBCANH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 6331 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name HBHA(CO)NH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 6331 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name (H)CC(CO)NH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 6331 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name H(CCCO)NH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6331 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6331 1 C 13 DSS 'methyl protons' . . . . ppm 0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6331 1 N 15 DSS 'methyl protons' . . . . ppm 0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6331 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 6331 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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 $sample_1 . 6331 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 6 6 SER CA C 13 56.539 0.400 . 1 . . . . . . . . 6331 1 2 . 1 1 6 6 SER HA H 1 4.409 0.030 . 1 . . . . . . . . 6331 1 3 . 1 1 6 6 SER C C 13 172.978 0.400 . 1 . . . . . . . . 6331 1 4 . 1 1 7 7 GLY N N 15 110.120 0.400 . 1 . . . . . . . . 6331 1 5 . 1 1 7 7 GLY H H 1 8.426 0.030 . 1 . . . . . . . . 6331 1 6 . 1 1 7 7 GLY CA C 13 43.458 0.400 . 1 . . . . . . . . 6331 1 7 . 1 1 7 7 GLY HA2 H 1 3.928 0.030 . 1 . . . . . . . . 6331 1 8 . 1 1 7 7 GLY HA3 H 1 3.928 0.030 . 1 . . . . . . . . 6331 1 9 . 1 1 7 7 GLY C C 13 172.943 0.400 . 1 . . . . . . . . 6331 1 10 . 1 1 8 8 GLU N N 15 121.235 0.400 . 1 . . . . . . . . 6331 1 11 . 1 1 8 8 GLU H H 1 8.255 0.030 . 1 . . . . . . . . 6331 1 12 . 1 1 8 8 GLU CA C 13 55.666 0.400 . 1 . . . . . . . . 6331 1 13 . 1 1 8 8 GLU HA H 1 4.054 0.030 . 1 . . . . . . . . 6331 1 14 . 1 1 8 8 GLU CB C 13 27.745 0.400 . 1 . . . . . . . . 6331 1 15 . 1 1 8 8 GLU HB2 H 1 2.022 0.030 . 1 . . . . . . . . 6331 1 16 . 1 1 8 8 GLU HB3 H 1 2.022 0.030 . 1 . . . . . . . . 6331 1 17 . 1 1 8 8 GLU CG C 13 33.456 0.400 . 1 . . . . . . . . 6331 1 18 . 1 1 8 8 GLU HG2 H 1 2.256 0.030 . 1 . . . . . . . . 6331 1 19 . 1 1 8 8 GLU HG3 H 1 2.256 0.030 . 1 . . . . . . . . 6331 1 20 . 1 1 8 8 GLU C C 13 175.915 0.400 . 1 . . . . . . . . 6331 1 21 . 1 1 9 9 VAL N N 15 117.957 0.400 . 1 . . . . . . . . 6331 1 22 . 1 1 9 9 VAL H H 1 7.875 0.030 . 1 . . . . . . . . 6331 1 23 . 1 1 9 9 VAL CA C 13 61.487 0.400 . 1 . . . . . . . . 6331 1 24 . 1 1 9 9 VAL HA H 1 3.911 0.030 . 1 . . . . . . . . 6331 1 25 . 1 1 9 9 VAL CB C 13 29.850 0.400 . 1 . . . . . . . . 6331 1 26 . 1 1 9 9 VAL HB H 1 1.991 0.030 . 1 . . . . . . . . 6331 1 27 . 1 1 9 9 VAL HG11 H 1 0.915 0.030 . 2 . . . . . . . . 6331 1 28 . 1 1 9 9 VAL HG12 H 1 0.915 0.030 . 2 . . . . . . . . 6331 1 29 . 1 1 9 9 VAL HG13 H 1 0.915 0.030 . 2 . . . . . . . . 6331 1 30 . 1 1 9 9 VAL HG21 H 1 0.845 0.030 . 2 . . . . . . . . 6331 1 31 . 1 1 9 9 VAL HG22 H 1 0.845 0.030 . 2 . . . . . . . . 6331 1 32 . 1 1 9 9 VAL HG23 H 1 0.845 0.030 . 2 . . . . . . . . 6331 1 33 . 1 1 9 9 VAL CG1 C 13 19.058 0.400 . 1 . . . . . . . . 6331 1 34 . 1 1 9 9 VAL CG2 C 13 19.275 0.400 . 1 . . . . . . . . 6331 1 35 . 1 1 9 9 VAL C C 13 173.065 0.400 . 1 . . . . . . . . 6331 1 36 . 1 1 10 10 GLN N N 15 117.075 0.400 . 1 . . . . . . . . 6331 1 37 . 1 1 10 10 GLN H H 1 7.673 0.030 . 1 . . . . . . . . 6331 1 38 . 1 1 10 10 GLN CA C 13 53.412 0.400 . 1 . . . . . . . . 6331 1 39 . 1 1 10 10 GLN HA H 1 4.062 0.030 . 1 . . . . . . . . 6331 1 40 . 1 1 10 10 GLN CB C 13 26.660 0.400 . 1 . . . . . . . . 6331 1 41 . 1 1 10 10 GLN HB2 H 1 2.056 0.030 . 2 . . . . . . . . 6331 1 42 . 1 1 10 10 GLN HB3 H 1 1.859 0.030 . 2 . . . . . . . . 6331 1 43 . 1 1 10 10 GLN CG C 13 31.697 0.400 . 1 . . . . . . . . 6331 1 44 . 1 1 10 10 GLN HG2 H 1 2.286 0.030 . 1 . . . . . . . . 6331 1 45 . 1 1 10 10 GLN HG3 H 1 2.286 0.030 . 1 . . . . . . . . 6331 1 46 . 1 1 10 10 GLN NE2 N 15 111.927 0.400 . 1 . . . . . . . . 6331 1 47 . 1 1 10 10 GLN HE21 H 1 6.771 0.030 . 2 . . . . . . . . 6331 1 48 . 1 1 10 10 GLN HE22 H 1 7.435 0.030 . 2 . . . . . . . . 6331 1 49 . 1 1 10 10 GLN C C 13 174.027 0.400 . 1 . . . . . . . . 6331 1 50 . 1 1 11 11 LYS N N 15 120.779 0.400 . 1 . . . . . . . . 6331 1 51 . 1 1 11 11 LYS H H 1 7.516 0.030 . 1 . . . . . . . . 6331 1 52 . 1 1 11 11 LYS CA C 13 52.899 0.400 . 1 . . . . . . . . 6331 1 53 . 1 1 11 11 LYS HA H 1 4.244 0.030 . 1 . . . . . . . . 6331 1 54 . 1 1 11 11 LYS CB C 13 29.150 0.400 . 1 . . . . . . . . 6331 1 55 . 1 1 11 11 LYS HB2 H 1 1.490 0.030 . 1 . . . . . . . . 6331 1 56 . 1 1 11 11 LYS HB3 H 1 1.490 0.030 . 1 . . . . . . . . 6331 1 57 . 1 1 11 11 LYS CG C 13 23.132 0.400 . 1 . . . . . . . . 6331 1 58 . 1 1 11 11 LYS HG2 H 1 1.446 0.030 . 2 . . . . . . . . 6331 1 59 . 1 1 11 11 LYS HG3 H 1 1.270 0.030 . 2 . . . . . . . . 6331 1 60 . 1 1 11 11 LYS CD C 13 27.144 0.400 . 1 . . . . . . . . 6331 1 61 . 1 1 11 11 LYS HD2 H 1 1.495 0.030 . 1 . . . . . . . . 6331 1 62 . 1 1 11 11 LYS HD3 H 1 1.495 0.030 . 1 . . . . . . . . 6331 1 63 . 1 1 11 11 LYS CE C 13 39.793 0.400 . 1 . . . . . . . . 6331 1 64 . 1 1 11 11 LYS HE2 H 1 2.824 0.030 . 2 . . . . . . . . 6331 1 65 . 1 1 11 11 LYS HE3 H 1 2.744 0.030 . 2 . . . . . . . . 6331 1 66 . 1 1 11 11 LYS C C 13 172.386 0.400 . 1 . . . . . . . . 6331 1 67 . 1 1 12 12 PRO CD C 13 48.040 0.400 . 1 . . . . . . . . 6331 1 68 . 1 1 12 12 PRO CA C 13 60.160 0.400 . 1 . . . . . . . . 6331 1 69 . 1 1 12 12 PRO HA H 1 4.190 0.030 . 1 . . . . . . . . 6331 1 70 . 1 1 12 12 PRO CB C 13 30.431 0.400 . 1 . . . . . . . . 6331 1 71 . 1 1 12 12 PRO HB2 H 1 2.249 0.030 . 2 . . . . . . . . 6331 1 72 . 1 1 12 12 PRO HB3 H 1 1.437 0.030 . 2 . . . . . . . . 6331 1 73 . 1 1 12 12 PRO CG C 13 25.258 0.400 . 1 . . . . . . . . 6331 1 74 . 1 1 12 12 PRO HG2 H 1 1.888 0.030 . 2 . . . . . . . . 6331 1 75 . 1 1 12 12 PRO HG3 H 1 1.591 0.030 . 2 . . . . . . . . 6331 1 76 . 1 1 12 12 PRO HD2 H 1 3.617 0.030 . 2 . . . . . . . . 6331 1 77 . 1 1 12 12 PRO HD3 H 1 3.346 0.030 . 2 . . . . . . . . 6331 1 78 . 1 1 12 12 PRO C C 13 174.732 0.400 . 1 . . . . . . . . 6331 1 79 . 1 1 13 13 LEU N N 15 121.979 0.400 . 1 . . . . . . . . 6331 1 80 . 1 1 13 13 LEU H H 1 8.318 0.030 . 1 . . . . . . . . 6331 1 81 . 1 1 13 13 LEU CA C 13 56.056 0.400 . 1 . . . . . . . . 6331 1 82 . 1 1 13 13 LEU HA H 1 3.322 0.030 . 1 . . . . . . . . 6331 1 83 . 1 1 13 13 LEU CB C 13 39.414 0.400 . 1 . . . . . . . . 6331 1 84 . 1 1 13 13 LEU HB2 H 1 1.293 0.030 . 2 . . . . . . . . 6331 1 85 . 1 1 13 13 LEU HB3 H 1 1.140 0.030 . 2 . . . . . . . . 6331 1 86 . 1 1 13 13 LEU CG C 13 22.352 0.400 . 1 . . . . . . . . 6331 1 87 . 1 1 13 13 LEU HG H 1 0.492 0.030 . 1 . . . . . . . . 6331 1 88 . 1 1 13 13 LEU HD11 H 1 0.200 0.030 . 2 . . . . . . . . 6331 1 89 . 1 1 13 13 LEU HD12 H 1 0.200 0.030 . 2 . . . . . . . . 6331 1 90 . 1 1 13 13 LEU HD13 H 1 0.200 0.030 . 2 . . . . . . . . 6331 1 91 . 1 1 13 13 LEU HD21 H 1 0.043 0.030 . 2 . . . . . . . . 6331 1 92 . 1 1 13 13 LEU HD22 H 1 0.043 0.030 . 2 . . . . . . . . 6331 1 93 . 1 1 13 13 LEU HD23 H 1 0.043 0.030 . 2 . . . . . . . . 6331 1 94 . 1 1 13 13 LEU CD1 C 13 23.336 0.400 . 1 . . . . . . . . 6331 1 95 . 1 1 13 13 LEU CD2 C 13 23.287 0.400 . 1 . . . . . . . . 6331 1 96 . 1 1 13 13 LEU C C 13 174.273 0.400 . 1 . . . . . . . . 6331 1 97 . 1 1 14 14 HIS N N 15 108.239 0.400 . 1 . . . . . . . . 6331 1 98 . 1 1 14 14 HIS H H 1 7.454 0.030 . 1 . . . . . . . . 6331 1 99 . 1 1 14 14 HIS CA C 13 55.644 0.400 . 1 . . . . . . . . 6331 1 100 . 1 1 14 14 HIS HA H 1 3.904 0.030 . 1 . . . . . . . . 6331 1 101 . 1 1 14 14 HIS CB C 13 27.004 0.400 . 1 . . . . . . . . 6331 1 102 . 1 1 14 14 HIS HB2 H 1 3.025 0.030 . 2 . . . . . . . . 6331 1 103 . 1 1 14 14 HIS HB3 H 1 2.874 0.030 . 2 . . . . . . . . 6331 1 104 . 1 1 14 14 HIS CD2 C 13 115.696 0.400 . 1 . . . . . . . . 6331 1 105 . 1 1 14 14 HIS CE1 C 13 136.552 0.400 . 1 . . . . . . . . 6331 1 106 . 1 1 14 14 HIS HD2 H 1 6.740 0.030 . 1 . . . . . . . . 6331 1 107 . 1 1 14 14 HIS HE1 H 1 7.691 0.030 . 1 . . . . . . . . 6331 1 108 . 1 1 14 14 HIS C C 13 173.496 0.400 . 1 . . . . . . . . 6331 1 109 . 1 1 15 15 GLU N N 15 117.075 0.400 . 1 . . . . . . . . 6331 1 110 . 1 1 15 15 GLU H H 1 7.189 0.030 . 1 . . . . . . . . 6331 1 111 . 1 1 15 15 GLU CA C 13 53.103 0.400 . 1 . . . . . . . . 6331 1 112 . 1 1 15 15 GLU HA H 1 4.188 0.030 . 1 . . . . . . . . 6331 1 113 . 1 1 15 15 GLU CB C 13 28.561 0.400 . 1 . . . . . . . . 6331 1 114 . 1 1 15 15 GLU HB2 H 1 2.072 0.030 . 2 . . . . . . . . 6331 1 115 . 1 1 15 15 GLU HB3 H 1 1.389 0.030 . 2 . . . . . . . . 6331 1 116 . 1 1 15 15 GLU CG C 13 34.227 0.400 . 1 . . . . . . . . 6331 1 117 . 1 1 15 15 GLU HG2 H 1 1.935 0.030 . 2 . . . . . . . . 6331 1 118 . 1 1 15 15 GLU HG3 H 1 1.660 0.030 . 2 . . . . . . . . 6331 1 119 . 1 1 15 15 GLU C C 13 174.114 0.400 . 1 . . . . . . . . 6331 1 120 . 1 1 16 16 GLN N N 15 118.406 0.400 . 1 . . . . . . . . 6331 1 121 . 1 1 16 16 GLN H H 1 7.250 0.030 . 1 . . . . . . . . 6331 1 122 . 1 1 16 16 GLN CA C 13 52.346 0.400 . 1 . . . . . . . . 6331 1 123 . 1 1 16 16 GLN HA H 1 3.527 0.030 . 1 . . . . . . . . 6331 1 124 . 1 1 16 16 GLN CB C 13 23.365 0.400 . 1 . . . . . . . . 6331 1 125 . 1 1 16 16 GLN HB2 H 1 0.774 0.030 . 2 . . . . . . . . 6331 1 126 . 1 1 16 16 GLN HB3 H 1 -0.024 0.030 . 2 . . . . . . . . 6331 1 127 . 1 1 16 16 GLN CG C 13 30.817 0.400 . 1 . . . . . . . . 6331 1 128 . 1 1 16 16 GLN HG2 H 1 2.232 0.030 . 2 . . . . . . . . 6331 1 129 . 1 1 16 16 GLN HG3 H 1 1.389 0.030 . 2 . . . . . . . . 6331 1 130 . 1 1 16 16 GLN NE2 N 15 114.361 0.400 . 1 . . . . . . . . 6331 1 131 . 1 1 16 16 GLN HE21 H 1 6.432 0.030 . 2 . . . . . . . . 6331 1 132 . 1 1 16 16 GLN HE22 H 1 7.290 0.030 . 2 . . . . . . . . 6331 1 133 . 1 1 16 16 GLN C C 13 175.814 0.400 . 1 . . . . . . . . 6331 1 134 . 1 1 17 17 LEU N N 15 124.241 0.400 . 1 . . . . . . . . 6331 1 135 . 1 1 17 17 LEU H H 1 8.887 0.030 . 1 . . . . . . . . 6331 1 136 . 1 1 17 17 LEU CA C 13 55.487 0.400 . 1 . . . . . . . . 6331 1 137 . 1 1 17 17 LEU HA H 1 3.909 0.030 . 1 . . . . . . . . 6331 1 138 . 1 1 17 17 LEU CB C 13 39.985 0.400 . 1 . . . . . . . . 6331 1 139 . 1 1 17 17 LEU HB2 H 1 1.635 0.030 . 2 . . . . . . . . 6331 1 140 . 1 1 17 17 LEU HB3 H 1 1.420 0.030 . 2 . . . . . . . . 6331 1 141 . 1 1 17 17 LEU CG C 13 22.210 0.400 . 1 . . . . . . . . 6331 1 142 . 1 1 17 17 LEU HG H 1 0.869 0.030 . 1 . . . . . . . . 6331 1 143 . 1 1 17 17 LEU HD11 H 1 1.625 0.030 . 2 . . . . . . . . 6331 1 144 . 1 1 17 17 LEU HD12 H 1 1.625 0.030 . 2 . . . . . . . . 6331 1 145 . 1 1 17 17 LEU HD13 H 1 1.625 0.030 . 2 . . . . . . . . 6331 1 146 . 1 1 17 17 LEU HD21 H 1 0.812 0.030 . 2 . . . . . . . . 6331 1 147 . 1 1 17 17 LEU HD22 H 1 0.812 0.030 . 2 . . . . . . . . 6331 1 148 . 1 1 17 17 LEU HD23 H 1 0.812 0.030 . 2 . . . . . . . . 6331 1 149 . 1 1 17 17 LEU CD1 C 13 24.733 0.400 . 1 . . . . . . . . 6331 1 150 . 1 1 17 17 LEU CD2 C 13 23.022 0.400 . 1 . . . . . . . . 6331 1 151 . 1 1 17 17 LEU C C 13 173.755 0.400 . 1 . . . . . . . . 6331 1 152 . 1 1 18 18 TRP N N 15 107.315 0.400 . 1 . . . . . . . . 6331 1 153 . 1 1 18 18 TRP H H 1 5.900 0.030 . 1 . . . . . . . . 6331 1 154 . 1 1 18 18 TRP CA C 13 50.696 0.400 . 1 . . . . . . . . 6331 1 155 . 1 1 18 18 TRP HA H 1 4.966 0.030 . 1 . . . . . . . . 6331 1 156 . 1 1 18 18 TRP CB C 13 26.892 0.400 . 1 . . . . . . . . 6331 1 157 . 1 1 18 18 TRP HB2 H 1 3.803 0.030 . 2 . . . . . . . . 6331 1 158 . 1 1 18 18 TRP HB3 H 1 2.659 0.030 . 2 . . . . . . . . 6331 1 159 . 1 1 18 18 TRP CD1 C 13 127.583 0.400 . 1 . . . . . . . . 6331 1 160 . 1 1 18 18 TRP CE3 C 13 119.094 0.400 . 1 . . . . . . . . 6331 1 161 . 1 1 18 18 TRP NE1 N 15 131.345 0.400 . 1 . . . . . . . . 6331 1 162 . 1 1 18 18 TRP HD1 H 1 7.313 0.030 . 1 . . . . . . . . 6331 1 163 . 1 1 18 18 TRP HE3 H 1 7.476 0.030 . 1 . . . . . . . . 6331 1 164 . 1 1 18 18 TRP CZ3 C 13 118.290 0.400 . 1 . . . . . . . . 6331 1 165 . 1 1 18 18 TRP CZ2 C 13 112.281 0.400 . 1 . . . . . . . . 6331 1 166 . 1 1 18 18 TRP HE1 H 1 10.183 0.030 . 1 . . . . . . . . 6331 1 167 . 1 1 18 18 TRP HZ3 H 1 6.568 0.030 . 1 . . . . . . . . 6331 1 168 . 1 1 18 18 TRP CH2 C 13 120.448 0.400 . 1 . . . . . . . . 6331 1 169 . 1 1 18 18 TRP HZ2 H 1 7.347 0.030 . 1 . . . . . . . . 6331 1 170 . 1 1 18 18 TRP HH2 H 1 6.388 0.030 . 1 . . . . . . . . 6331 1 171 . 1 1 18 18 TRP C C 13 173.516 0.400 . 1 . . . . . . . . 6331 1 172 . 1 1 19 19 TYR N N 15 123.321 0.400 . 1 . . . . . . . . 6331 1 173 . 1 1 19 19 TYR H H 1 7.431 0.030 . 1 . . . . . . . . 6331 1 174 . 1 1 19 19 TYR CA C 13 55.276 0.400 . 1 . . . . . . . . 6331 1 175 . 1 1 19 19 TYR HA H 1 5.386 0.030 . 1 . . . . . . . . 6331 1 176 . 1 1 19 19 TYR CB C 13 37.064 0.400 . 1 . . . . . . . . 6331 1 177 . 1 1 19 19 TYR HB2 H 1 2.915 0.030 . 2 . . . . . . . . 6331 1 178 . 1 1 19 19 TYR HB3 H 1 2.385 0.030 . 2 . . . . . . . . 6331 1 179 . 1 1 19 19 TYR CD1 C 13 131.527 0.400 . 1 . . . . . . . . 6331 1 180 . 1 1 19 19 TYR HD1 H 1 6.936 0.030 . 1 . . . . . . . . 6331 1 181 . 1 1 19 19 TYR CE1 C 13 115.542 0.400 . 1 . . . . . . . . 6331 1 182 . 1 1 19 19 TYR HE1 H 1 6.727 0.030 . 1 . . . . . . . . 6331 1 183 . 1 1 19 19 TYR HE2 H 1 6.727 0.030 . 1 . . . . . . . . 6331 1 184 . 1 1 19 19 TYR HD2 H 1 6.936 0.030 . 1 . . . . . . . . 6331 1 185 . 1 1 19 19 TYR C C 13 173.384 0.400 . 1 . . . . . . . . 6331 1 186 . 1 1 20 20 HIS N N 15 125.530 0.400 . 1 . . . . . . . . 6331 1 187 . 1 1 20 20 HIS H H 1 8.857 0.030 . 1 . . . . . . . . 6331 1 188 . 1 1 20 20 HIS CA C 13 53.841 0.400 . 1 . . . . . . . . 6331 1 189 . 1 1 20 20 HIS HA H 1 4.365 0.030 . 1 . . . . . . . . 6331 1 190 . 1 1 20 20 HIS CB C 13 31.004 0.400 . 1 . . . . . . . . 6331 1 191 . 1 1 20 20 HIS HB2 H 1 3.293 0.030 . 2 . . . . . . . . 6331 1 192 . 1 1 20 20 HIS HB3 H 1 2.470 0.030 . 2 . . . . . . . . 6331 1 193 . 1 1 20 20 HIS CD2 C 13 114.957 0.400 . 1 . . . . . . . . 6331 1 194 . 1 1 20 20 HIS CE1 C 13 134.222 0.400 . 1 . . . . . . . . 6331 1 195 . 1 1 20 20 HIS HD2 H 1 7.267 0.030 . 1 . . . . . . . . 6331 1 196 . 1 1 20 20 HIS HE1 H 1 7.247 0.030 . 1 . . . . . . . . 6331 1 197 . 1 1 20 20 HIS C C 13 172.788 0.400 . 1 . . . . . . . . 6331 1 198 . 1 1 21 21 GLY N N 15 104.132 0.400 . 1 . . . . . . . . 6331 1 199 . 1 1 21 21 GLY H H 1 5.257 0.030 . 1 . . . . . . . . 6331 1 200 . 1 1 21 21 GLY CA C 13 44.288 0.400 . 1 . . . . . . . . 6331 1 201 . 1 1 21 21 GLY HA2 H 1 3.826 0.030 . 2 . . . . . . . . 6331 1 202 . 1 1 21 21 GLY HA3 H 1 3.473 0.030 . 2 . . . . . . . . 6331 1 203 . 1 1 21 21 GLY C C 13 171.851 0.400 . 1 . . . . . . . . 6331 1 204 . 1 1 22 22 ALA N N 15 129.898 0.400 . 1 . . . . . . . . 6331 1 205 . 1 1 22 22 ALA H H 1 8.728 0.030 . 1 . . . . . . . . 6331 1 206 . 1 1 22 22 ALA CA C 13 48.744 0.400 . 1 . . . . . . . . 6331 1 207 . 1 1 22 22 ALA HA H 1 5.073 0.030 . 1 . . . . . . . . 6331 1 208 . 1 1 22 22 ALA HB1 H 1 1.259 0.030 . 1 . . . . . . . . 6331 1 209 . 1 1 22 22 ALA HB2 H 1 1.259 0.030 . 1 . . . . . . . . 6331 1 210 . 1 1 22 22 ALA HB3 H 1 1.259 0.030 . 1 . . . . . . . . 6331 1 211 . 1 1 22 22 ALA CB C 13 14.807 0.400 . 1 . . . . . . . . 6331 1 212 . 1 1 22 22 ALA C C 13 174.890 0.400 . 1 . . . . . . . . 6331 1 213 . 1 1 23 23 ILE N N 15 118.339 0.400 . 1 . . . . . . . . 6331 1 214 . 1 1 23 23 ILE H H 1 7.194 0.030 . 1 . . . . . . . . 6331 1 215 . 1 1 23 23 ILE CA C 13 56.515 0.400 . 1 . . . . . . . . 6331 1 216 . 1 1 23 23 ILE HA H 1 4.543 0.030 . 1 . . . . . . . . 6331 1 217 . 1 1 23 23 ILE CB C 13 36.330 0.400 . 1 . . . . . . . . 6331 1 218 . 1 1 23 23 ILE HB H 1 1.842 0.030 . 1 . . . . . . . . 6331 1 219 . 1 1 23 23 ILE HG21 H 1 0.879 0.030 . 1 . . . . . . . . 6331 1 220 . 1 1 23 23 ILE HG22 H 1 0.879 0.030 . 1 . . . . . . . . 6331 1 221 . 1 1 23 23 ILE HG23 H 1 0.879 0.030 . 1 . . . . . . . . 6331 1 222 . 1 1 23 23 ILE CG2 C 13 15.647 0.400 . 1 . . . . . . . . 6331 1 223 . 1 1 23 23 ILE CG1 C 13 23.595 0.400 . 1 . . . . . . . . 6331 1 224 . 1 1 23 23 ILE HG12 H 1 1.385 0.030 . 2 . . . . . . . . 6331 1 225 . 1 1 23 23 ILE HG13 H 1 0.931 0.030 . 2 . . . . . . . . 6331 1 226 . 1 1 23 23 ILE HD11 H 1 0.688 0.030 . 1 . . . . . . . . 6331 1 227 . 1 1 23 23 ILE HD12 H 1 0.688 0.030 . 1 . . . . . . . . 6331 1 228 . 1 1 23 23 ILE HD13 H 1 0.688 0.030 . 1 . . . . . . . . 6331 1 229 . 1 1 23 23 ILE CD1 C 13 12.572 0.400 . 1 . . . . . . . . 6331 1 230 . 1 1 23 23 ILE C C 13 171.290 0.400 . 1 . . . . . . . . 6331 1 231 . 1 1 24 24 PRO CD C 13 48.579 0.400 . 1 . . . . . . . . 6331 1 232 . 1 1 24 24 PRO CA C 13 60.294 0.400 . 1 . . . . . . . . 6331 1 233 . 1 1 24 24 PRO HA H 1 4.344 0.030 . 1 . . . . . . . . 6331 1 234 . 1 1 24 24 PRO CB C 13 30.083 0.400 . 1 . . . . . . . . 6331 1 235 . 1 1 24 24 PRO HB2 H 1 2.368 0.030 . 2 . . . . . . . . 6331 1 236 . 1 1 24 24 PRO HB3 H 1 1.811 0.030 . 2 . . . . . . . . 6331 1 237 . 1 1 24 24 PRO CG C 13 25.768 0.400 . 1 . . . . . . . . 6331 1 238 . 1 1 24 24 PRO HG2 H 1 2.013 0.030 . 2 . . . . . . . . 6331 1 239 . 1 1 24 24 PRO HG3 H 1 1.959 0.030 . 2 . . . . . . . . 6331 1 240 . 1 1 24 24 PRO HD2 H 1 3.904 0.030 . 2 . . . . . . . . 6331 1 241 . 1 1 24 24 PRO HD3 H 1 3.586 0.030 . 2 . . . . . . . . 6331 1 242 . 1 1 24 24 PRO C C 13 175.632 0.400 . 1 . . . . . . . . 6331 1 243 . 1 1 25 25 ARG N N 15 123.352 0.400 . 1 . . . . . . . . 6331 1 244 . 1 1 25 25 ARG H H 1 8.596 0.030 . 1 . . . . . . . . 6331 1 245 . 1 1 25 25 ARG CA C 13 57.852 0.400 . 1 . . . . . . . . 6331 1 246 . 1 1 25 25 ARG HA H 1 3.479 0.030 . 1 . . . . . . . . 6331 1 247 . 1 1 25 25 ARG CB C 13 27.822 0.400 . 1 . . . . . . . . 6331 1 248 . 1 1 25 25 ARG HB2 H 1 1.668 0.030 . 1 . . . . . . . . 6331 1 249 . 1 1 25 25 ARG HB3 H 1 1.668 0.030 . 1 . . . . . . . . 6331 1 250 . 1 1 25 25 ARG CG C 13 24.997 0.400 . 1 . . . . . . . . 6331 1 251 . 1 1 25 25 ARG HG2 H 1 1.335 0.030 . 2 . . . . . . . . 6331 1 252 . 1 1 25 25 ARG HG3 H 1 1.135 0.030 . 2 . . . . . . . . 6331 1 253 . 1 1 25 25 ARG CD C 13 41.030 0.400 . 1 . . . . . . . . 6331 1 254 . 1 1 25 25 ARG HD2 H 1 2.908 0.030 . 1 . . . . . . . . 6331 1 255 . 1 1 25 25 ARG HD3 H 1 2.908 0.030 . 1 . . . . . . . . 6331 1 256 . 1 1 25 25 ARG C C 13 176.510 0.400 . 1 . . . . . . . . 6331 1 257 . 1 1 26 26 ALA N N 15 118.780 0.400 . 1 . . . . . . . . 6331 1 258 . 1 1 26 26 ALA H H 1 8.757 0.030 . 1 . . . . . . . . 6331 1 259 . 1 1 26 26 ALA CA C 13 52.491 0.400 . 1 . . . . . . . . 6331 1 260 . 1 1 26 26 ALA HA H 1 4.051 0.030 . 1 . . . . . . . . 6331 1 261 . 1 1 26 26 ALA HB1 H 1 1.364 0.030 . 1 . . . . . . . . 6331 1 262 . 1 1 26 26 ALA HB2 H 1 1.364 0.030 . 1 . . . . . . . . 6331 1 263 . 1 1 26 26 ALA HB3 H 1 1.364 0.030 . 1 . . . . . . . . 6331 1 264 . 1 1 26 26 ALA CB C 13 16.432 0.400 . 1 . . . . . . . . 6331 1 265 . 1 1 26 26 ALA C C 13 176.974 0.400 . 1 . . . . . . . . 6331 1 266 . 1 1 27 27 GLU N N 15 115.387 0.400 . 1 . . . . . . . . 6331 1 267 . 1 1 27 27 GLU H H 1 7.387 0.030 . 1 . . . . . . . . 6331 1 268 . 1 1 27 27 GLU CA C 13 55.441 0.400 . 1 . . . . . . . . 6331 1 269 . 1 1 27 27 GLU HA H 1 4.093 0.030 . 1 . . . . . . . . 6331 1 270 . 1 1 27 27 GLU CB C 13 27.437 0.400 . 1 . . . . . . . . 6331 1 271 . 1 1 27 27 GLU HB2 H 1 2.114 0.030 . 2 . . . . . . . . 6331 1 272 . 1 1 27 27 GLU HB3 H 1 1.891 0.030 . 2 . . . . . . . . 6331 1 273 . 1 1 27 27 GLU CG C 13 34.474 0.400 . 1 . . . . . . . . 6331 1 274 . 1 1 27 27 GLU HG2 H 1 2.210 0.030 . 1 . . . . . . . . 6331 1 275 . 1 1 27 27 GLU HG3 H 1 2.210 0.030 . 1 . . . . . . . . 6331 1 276 . 1 1 27 27 GLU C C 13 175.826 0.400 . 1 . . . . . . . . 6331 1 277 . 1 1 28 28 VAL N N 15 117.367 0.400 . 1 . . . . . . . . 6331 1 278 . 1 1 28 28 VAL H H 1 7.372 0.030 . 1 . . . . . . . . 6331 1 279 . 1 1 28 28 VAL CA C 13 64.180 0.400 . 1 . . . . . . . . 6331 1 280 . 1 1 28 28 VAL HA H 1 3.286 0.030 . 1 . . . . . . . . 6331 1 281 . 1 1 28 28 VAL CB C 13 28.936 0.400 . 1 . . . . . . . . 6331 1 282 . 1 1 28 28 VAL HB H 1 2.242 0.030 . 1 . . . . . . . . 6331 1 283 . 1 1 28 28 VAL HG11 H 1 0.924 0.030 . 2 . . . . . . . . 6331 1 284 . 1 1 28 28 VAL HG12 H 1 0.924 0.030 . 2 . . . . . . . . 6331 1 285 . 1 1 28 28 VAL HG13 H 1 0.924 0.030 . 2 . . . . . . . . 6331 1 286 . 1 1 28 28 VAL HG21 H 1 0.861 0.030 . 2 . . . . . . . . 6331 1 287 . 1 1 28 28 VAL HG22 H 1 0.861 0.030 . 2 . . . . . . . . 6331 1 288 . 1 1 28 28 VAL HG23 H 1 0.861 0.030 . 2 . . . . . . . . 6331 1 289 . 1 1 28 28 VAL CG1 C 13 21.364 0.400 . 1 . . . . . . . . 6331 1 290 . 1 1 28 28 VAL CG2 C 13 20.028 0.400 . 1 . . . . . . . . 6331 1 291 . 1 1 28 28 VAL C C 13 174.704 0.400 . 1 . . . . . . . . 6331 1 292 . 1 1 29 29 ALA N N 15 117.475 0.400 . 1 . . . . . . . . 6331 1 293 . 1 1 29 29 ALA H H 1 7.519 0.030 . 1 . . . . . . . . 6331 1 294 . 1 1 29 29 ALA CA C 13 52.556 0.400 . 1 . . . . . . . . 6331 1 295 . 1 1 29 29 ALA HA H 1 3.850 0.030 . 1 . . . . . . . . 6331 1 296 . 1 1 29 29 ALA HB1 H 1 1.425 0.030 . 1 . . . . . . . . 6331 1 297 . 1 1 29 29 ALA HB2 H 1 1.425 0.030 . 1 . . . . . . . . 6331 1 298 . 1 1 29 29 ALA HB3 H 1 1.425 0.030 . 1 . . . . . . . . 6331 1 299 . 1 1 29 29 ALA CB C 13 16.014 0.400 . 1 . . . . . . . . 6331 1 300 . 1 1 29 29 ALA C C 13 176.171 0.400 . 1 . . . . . . . . 6331 1 301 . 1 1 30 30 GLU N N 15 112.773 0.400 . 1 . . . . . . . . 6331 1 302 . 1 1 30 30 GLU H H 1 7.294 0.030 . 1 . . . . . . . . 6331 1 303 . 1 1 30 30 GLU CA C 13 54.809 0.400 . 1 . . . . . . . . 6331 1 304 . 1 1 30 30 GLU HA H 1 4.102 0.030 . 1 . . . . . . . . 6331 1 305 . 1 1 30 30 GLU CB C 13 27.638 0.400 . 1 . . . . . . . . 6331 1 306 . 1 1 30 30 GLU HB2 H 1 1.990 0.030 . 1 . . . . . . . . 6331 1 307 . 1 1 30 30 GLU HB3 H 1 1.990 0.030 . 1 . . . . . . . . 6331 1 308 . 1 1 30 30 GLU CG C 13 33.824 0.400 . 1 . . . . . . . . 6331 1 309 . 1 1 30 30 GLU HG2 H 1 2.218 0.030 . 1 . . . . . . . . 6331 1 310 . 1 1 30 30 GLU HG3 H 1 2.218 0.030 . 1 . . . . . . . . 6331 1 311 . 1 1 30 30 GLU C C 13 174.963 0.400 . 1 . . . . . . . . 6331 1 312 . 1 1 31 31 LEU N N 15 117.322 0.400 . 1 . . . . . . . . 6331 1 313 . 1 1 31 31 LEU H H 1 7.288 0.030 . 1 . . . . . . . . 6331 1 314 . 1 1 31 31 LEU CA C 13 53.204 0.400 . 1 . . . . . . . . 6331 1 315 . 1 1 31 31 LEU HA H 1 4.121 0.030 . 1 . . . . . . . . 6331 1 316 . 1 1 31 31 LEU CB C 13 41.650 0.400 . 1 . . . . . . . . 6331 1 317 . 1 1 31 31 LEU HB2 H 1 1.566 0.030 . 2 . . . . . . . . 6331 1 318 . 1 1 31 31 LEU HB3 H 1 1.224 0.030 . 2 . . . . . . . . 6331 1 319 . 1 1 31 31 LEU CG C 13 32.214 0.400 . 1 . . . . . . . . 6331 1 320 . 1 1 31 31 LEU HG H 1 1.624 0.030 . 1 . . . . . . . . 6331 1 321 . 1 1 31 31 LEU HD11 H 1 0.702 0.030 . 2 . . . . . . . . 6331 1 322 . 1 1 31 31 LEU HD12 H 1 0.702 0.030 . 2 . . . . . . . . 6331 1 323 . 1 1 31 31 LEU HD13 H 1 0.702 0.030 . 2 . . . . . . . . 6331 1 324 . 1 1 31 31 LEU HD21 H 1 0.802 0.030 . 2 . . . . . . . . 6331 1 325 . 1 1 31 31 LEU HD22 H 1 0.802 0.030 . 2 . . . . . . . . 6331 1 326 . 1 1 31 31 LEU HD23 H 1 0.802 0.030 . 2 . . . . . . . . 6331 1 327 . 1 1 31 31 LEU CD1 C 13 24.312 0.400 . 1 . . . . . . . . 6331 1 328 . 1 1 31 31 LEU CD2 C 13 20.304 0.400 . 1 . . . . . . . . 6331 1 329 . 1 1 31 31 LEU C C 13 173.841 0.400 . 1 . . . . . . . . 6331 1 330 . 1 1 32 32 LEU N N 15 116.349 0.400 . 1 . . . . . . . . 6331 1 331 . 1 1 32 32 LEU H H 1 6.983 0.030 . 1 . . . . . . . . 6331 1 332 . 1 1 32 32 LEU CA C 13 51.620 0.400 . 1 . . . . . . . . 6331 1 333 . 1 1 32 32 LEU HA H 1 4.343 0.030 . 1 . . . . . . . . 6331 1 334 . 1 1 32 32 LEU CB C 13 40.208 0.400 . 1 . . . . . . . . 6331 1 335 . 1 1 32 32 LEU HB2 H 1 1.778 0.030 . 2 . . . . . . . . 6331 1 336 . 1 1 32 32 LEU HB3 H 1 1.246 0.030 . 2 . . . . . . . . 6331 1 337 . 1 1 32 32 LEU CG C 13 19.622 0.400 . 1 . . . . . . . . 6331 1 338 . 1 1 32 32 LEU HG H 1 0.520 0.030 . 1 . . . . . . . . 6331 1 339 . 1 1 32 32 LEU HD11 H 1 1.840 0.030 . 2 . . . . . . . . 6331 1 340 . 1 1 32 32 LEU HD12 H 1 1.840 0.030 . 2 . . . . . . . . 6331 1 341 . 1 1 32 32 LEU HD13 H 1 1.840 0.030 . 2 . . . . . . . . 6331 1 342 . 1 1 32 32 LEU HD21 H 1 0.541 0.030 . 2 . . . . . . . . 6331 1 343 . 1 1 32 32 LEU HD22 H 1 0.541 0.030 . 2 . . . . . . . . 6331 1 344 . 1 1 32 32 LEU HD23 H 1 0.541 0.030 . 2 . . . . . . . . 6331 1 345 . 1 1 32 32 LEU CD1 C 13 23.526 0.400 . 1 . . . . . . . . 6331 1 346 . 1 1 32 32 LEU CD2 C 13 23.570 0.400 . 1 . . . . . . . . 6331 1 347 . 1 1 32 32 LEU C C 13 172.354 0.400 . 1 . . . . . . . . 6331 1 348 . 1 1 33 33 VAL N N 15 121.676 0.400 . 1 . . . . . . . . 6331 1 349 . 1 1 33 33 VAL H H 1 8.664 0.030 . 1 . . . . . . . . 6331 1 350 . 1 1 33 33 VAL CA C 13 61.650 0.400 . 1 . . . . . . . . 6331 1 351 . 1 1 33 33 VAL HA H 1 3.881 0.030 . 1 . . . . . . . . 6331 1 352 . 1 1 33 33 VAL CB C 13 32.813 0.400 . 1 . . . . . . . . 6331 1 353 . 1 1 33 33 VAL HB H 1 1.509 0.030 . 1 . . . . . . . . 6331 1 354 . 1 1 33 33 VAL HG11 H 1 0.587 0.030 . 2 . . . . . . . . 6331 1 355 . 1 1 33 33 VAL HG12 H 1 0.587 0.030 . 2 . . . . . . . . 6331 1 356 . 1 1 33 33 VAL HG13 H 1 0.587 0.030 . 2 . . . . . . . . 6331 1 357 . 1 1 33 33 VAL HG21 H 1 0.295 0.030 . 2 . . . . . . . . 6331 1 358 . 1 1 33 33 VAL HG22 H 1 0.295 0.030 . 2 . . . . . . . . 6331 1 359 . 1 1 33 33 VAL HG23 H 1 0.295 0.030 . 2 . . . . . . . . 6331 1 360 . 1 1 33 33 VAL CG1 C 13 18.209 0.400 . 1 . . . . . . . . 6331 1 361 . 1 1 33 33 VAL CG2 C 13 18.219 0.400 . 1 . . . . . . . . 6331 1 362 . 1 1 33 33 VAL C C 13 172.939 0.400 . 1 . . . . . . . . 6331 1 363 . 1 1 34 34 HIS N N 15 121.284 0.400 . 1 . . . . . . . . 6331 1 364 . 1 1 34 34 HIS H H 1 8.384 0.030 . 1 . . . . . . . . 6331 1 365 . 1 1 34 34 HIS CA C 13 51.091 0.400 . 1 . . . . . . . . 6331 1 366 . 1 1 34 34 HIS HA H 1 4.758 0.030 . 1 . . . . . . . . 6331 1 367 . 1 1 34 34 HIS CB C 13 30.647 0.400 . 1 . . . . . . . . 6331 1 368 . 1 1 34 34 HIS HB2 H 1 2.994 0.030 . 1 . . . . . . . . 6331 1 369 . 1 1 34 34 HIS HB3 H 1 2.994 0.030 . 1 . . . . . . . . 6331 1 370 . 1 1 34 34 HIS CD2 C 13 118.198 0.400 . 1 . . . . . . . . 6331 1 371 . 1 1 34 34 HIS CE1 C 13 136.102 0.400 . 1 . . . . . . . . 6331 1 372 . 1 1 34 34 HIS HD2 H 1 6.948 0.030 . 1 . . . . . . . . 6331 1 373 . 1 1 34 34 HIS HE1 H 1 7.754 0.030 . 1 . . . . . . . . 6331 1 374 . 1 1 34 34 HIS C C 13 173.065 0.400 . 1 . . . . . . . . 6331 1 375 . 1 1 35 35 SER N N 15 117.240 0.400 . 1 . . . . . . . . 6331 1 376 . 1 1 35 35 SER H H 1 8.859 0.030 . 1 . . . . . . . . 6331 1 377 . 1 1 35 35 SER CA C 13 58.116 0.400 . 1 . . . . . . . . 6331 1 378 . 1 1 35 35 SER HA H 1 3.989 0.030 . 1 . . . . . . . . 6331 1 379 . 1 1 35 35 SER CB C 13 60.191 0.400 . 1 . . . . . . . . 6331 1 380 . 1 1 35 35 SER HB2 H 1 3.605 0.030 . 2 . . . . . . . . 6331 1 381 . 1 1 35 35 SER HB3 H 1 3.509 0.030 . 2 . . . . . . . . 6331 1 382 . 1 1 35 35 SER C C 13 174.877 0.400 . 1 . . . . . . . . 6331 1 383 . 1 1 36 36 GLY N N 15 115.566 0.400 . 1 . . . . . . . . 6331 1 384 . 1 1 36 36 GLY H H 1 10.109 0.030 . 1 . . . . . . . . 6331 1 385 . 1 1 36 36 GLY CA C 13 43.257 0.400 . 1 . . . . . . . . 6331 1 386 . 1 1 36 36 GLY HA2 H 1 4.674 0.030 . 2 . . . . . . . . 6331 1 387 . 1 1 36 36 GLY HA3 H 1 4.114 0.030 . 2 . . . . . . . . 6331 1 388 . 1 1 36 36 GLY C C 13 173.532 0.400 . 1 . . . . . . . . 6331 1 389 . 1 1 37 37 ASP N N 15 127.267 0.400 . 1 . . . . . . . . 6331 1 390 . 1 1 37 37 ASP H H 1 8.819 0.030 . 1 . . . . . . . . 6331 1 391 . 1 1 37 37 ASP CA C 13 52.192 0.400 . 1 . . . . . . . . 6331 1 392 . 1 1 37 37 ASP HA H 1 5.804 0.030 . 1 . . . . . . . . 6331 1 393 . 1 1 37 37 ASP CB C 13 39.933 0.400 . 1 . . . . . . . . 6331 1 394 . 1 1 37 37 ASP HB2 H 1 2.953 0.030 . 2 . . . . . . . . 6331 1 395 . 1 1 37 37 ASP HB3 H 1 2.609 0.030 . 2 . . . . . . . . 6331 1 396 . 1 1 37 37 ASP C C 13 173.863 0.400 . 1 . . . . . . . . 6331 1 397 . 1 1 38 38 PHE N N 15 118.010 0.400 . 1 . . . . . . . . 6331 1 398 . 1 1 38 38 PHE H H 1 8.848 0.030 . 1 . . . . . . . . 6331 1 399 . 1 1 38 38 PHE CA C 13 53.347 0.400 . 1 . . . . . . . . 6331 1 400 . 1 1 38 38 PHE HA H 1 6.105 0.030 . 1 . . . . . . . . 6331 1 401 . 1 1 38 38 PHE CB C 13 43.310 0.400 . 1 . . . . . . . . 6331 1 402 . 1 1 38 38 PHE HB2 H 1 3.065 0.030 . 2 . . . . . . . . 6331 1 403 . 1 1 38 38 PHE HB3 H 1 2.678 0.030 . 2 . . . . . . . . 6331 1 404 . 1 1 38 38 PHE CD1 C 13 131.269 0.400 . 1 . . . . . . . . 6331 1 405 . 1 1 38 38 PHE HD1 H 1 7.264 0.030 . 1 . . . . . . . . 6331 1 406 . 1 1 38 38 PHE CE1 C 13 126.659 0.400 . 1 . . . . . . . . 6331 1 407 . 1 1 38 38 PHE HE1 H 1 6.483 0.030 . 1 . . . . . . . . 6331 1 408 . 1 1 38 38 PHE CZ C 13 127.901 0.400 . 1 . . . . . . . . 6331 1 409 . 1 1 38 38 PHE HZ H 1 6.037 0.030 . 1 . . . . . . . . 6331 1 410 . 1 1 38 38 PHE CE2 C 13 128.061 0.400 . 1 . . . . . . . . 6331 1 411 . 1 1 38 38 PHE HE2 H 1 6.803 0.030 . 1 . . . . . . . . 6331 1 412 . 1 1 38 38 PHE CD2 C 13 129.259 0.400 . 1 . . . . . . . . 6331 1 413 . 1 1 38 38 PHE HD2 H 1 6.481 0.030 . 1 . . . . . . . . 6331 1 414 . 1 1 38 38 PHE C C 13 168.664 0.400 . 1 . . . . . . . . 6331 1 415 . 1 1 39 39 LEU N N 15 113.136 0.400 . 1 . . . . . . . . 6331 1 416 . 1 1 39 39 LEU H H 1 9.002 0.030 . 1 . . . . . . . . 6331 1 417 . 1 1 39 39 LEU CA C 13 51.875 0.400 . 1 . . . . . . . . 6331 1 418 . 1 1 39 39 LEU HA H 1 4.871 0.030 . 1 . . . . . . . . 6331 1 419 . 1 1 39 39 LEU CB C 13 42.260 0.400 . 1 . . . . . . . . 6331 1 420 . 1 1 39 39 LEU HB2 H 1 1.708 0.030 . 2 . . . . . . . . 6331 1 421 . 1 1 39 39 LEU HB3 H 1 1.631 0.030 . 2 . . . . . . . . 6331 1 422 . 1 1 39 39 LEU CG C 13 25.144 0.400 . 1 . . . . . . . . 6331 1 423 . 1 1 39 39 LEU HG H 1 0.006 0.030 . 1 . . . . . . . . 6331 1 424 . 1 1 39 39 LEU HD11 H 1 0.597 0.030 . 2 . . . . . . . . 6331 1 425 . 1 1 39 39 LEU HD12 H 1 0.597 0.030 . 2 . . . . . . . . 6331 1 426 . 1 1 39 39 LEU HD13 H 1 0.597 0.030 . 2 . . . . . . . . 6331 1 427 . 1 1 39 39 LEU HD21 H 1 1.557 0.030 . 2 . . . . . . . . 6331 1 428 . 1 1 39 39 LEU HD22 H 1 1.557 0.030 . 2 . . . . . . . . 6331 1 429 . 1 1 39 39 LEU HD23 H 1 1.557 0.030 . 2 . . . . . . . . 6331 1 430 . 1 1 39 39 LEU CD1 C 13 22.577 0.400 . 1 . . . . . . . . 6331 1 431 . 1 1 39 39 LEU CD2 C 13 22.625 0.400 . 1 . . . . . . . . 6331 1 432 . 1 1 39 39 LEU C C 13 172.780 0.400 . 1 . . . . . . . . 6331 1 433 . 1 1 40 40 VAL N N 15 119.234 0.400 . 1 . . . . . . . . 6331 1 434 . 1 1 40 40 VAL H H 1 9.104 0.030 . 1 . . . . . . . . 6331 1 435 . 1 1 40 40 VAL CA C 13 58.689 0.400 . 1 . . . . . . . . 6331 1 436 . 1 1 40 40 VAL HA H 1 5.619 0.030 . 1 . . . . . . . . 6331 1 437 . 1 1 40 40 VAL CB C 13 32.286 0.400 . 1 . . . . . . . . 6331 1 438 . 1 1 40 40 VAL HB H 1 2.345 0.030 . 1 . . . . . . . . 6331 1 439 . 1 1 40 40 VAL HG11 H 1 0.993 0.030 . 2 . . . . . . . . 6331 1 440 . 1 1 40 40 VAL HG12 H 1 0.993 0.030 . 2 . . . . . . . . 6331 1 441 . 1 1 40 40 VAL HG13 H 1 0.993 0.030 . 2 . . . . . . . . 6331 1 442 . 1 1 40 40 VAL HG21 H 1 1.276 0.030 . 2 . . . . . . . . 6331 1 443 . 1 1 40 40 VAL HG22 H 1 1.276 0.030 . 2 . . . . . . . . 6331 1 444 . 1 1 40 40 VAL HG23 H 1 1.276 0.030 . 2 . . . . . . . . 6331 1 445 . 1 1 40 40 VAL CG1 C 13 22.051 0.400 . 1 . . . . . . . . 6331 1 446 . 1 1 40 40 VAL CG2 C 13 19.641 0.400 . 1 . . . . . . . . 6331 1 447 . 1 1 40 40 VAL C C 13 170.569 0.400 . 1 . . . . . . . . 6331 1 448 . 1 1 41 41 ARG N N 15 124.244 0.400 . 1 . . . . . . . . 6331 1 449 . 1 1 41 41 ARG H H 1 9.471 0.030 . 1 . . . . . . . . 6331 1 450 . 1 1 41 41 ARG CA C 13 51.029 0.400 . 1 . . . . . . . . 6331 1 451 . 1 1 41 41 ARG HA H 1 5.108 0.030 . 1 . . . . . . . . 6331 1 452 . 1 1 41 41 ARG CB C 13 31.423 0.400 . 1 . . . . . . . . 6331 1 453 . 1 1 41 41 ARG HB2 H 1 2.353 0.030 . 2 . . . . . . . . 6331 1 454 . 1 1 41 41 ARG HB3 H 1 1.201 0.030 . 2 . . . . . . . . 6331 1 455 . 1 1 41 41 ARG CG C 13 24.054 0.400 . 1 . . . . . . . . 6331 1 456 . 1 1 41 41 ARG HG2 H 1 1.564 0.030 . 2 . . . . . . . . 6331 1 457 . 1 1 41 41 ARG HG3 H 1 1.308 0.030 . 2 . . . . . . . . 6331 1 458 . 1 1 41 41 ARG CD C 13 41.684 0.400 . 1 . . . . . . . . 6331 1 459 . 1 1 41 41 ARG HD2 H 1 3.175 0.030 . 2 . . . . . . . . 6331 1 460 . 1 1 41 41 ARG HD3 H 1 2.465 0.030 . 2 . . . . . . . . 6331 1 461 . 1 1 41 41 ARG NE N 15 83.438 0.400 . 1 . . . . . . . . 6331 1 462 . 1 1 41 41 ARG HE H 1 7.099 0.030 . 1 . . . . . . . . 6331 1 463 . 1 1 41 41 ARG C C 13 170.846 0.400 . 1 . . . . . . . . 6331 1 464 . 1 1 42 42 GLU N N 15 121.586 0.400 . 1 . . . . . . . . 6331 1 465 . 1 1 42 42 GLU H H 1 8.084 0.030 . 1 . . . . . . . . 6331 1 466 . 1 1 42 42 GLU CA C 13 52.298 0.400 . 1 . . . . . . . . 6331 1 467 . 1 1 42 42 GLU HA H 1 4.974 0.030 . 1 . . . . . . . . 6331 1 468 . 1 1 42 42 GLU CB C 13 30.015 0.400 . 1 . . . . . . . . 6331 1 469 . 1 1 42 42 GLU HB2 H 1 2.127 0.030 . 2 . . . . . . . . 6331 1 470 . 1 1 42 42 GLU HB3 H 1 1.826 0.030 . 2 . . . . . . . . 6331 1 471 . 1 1 42 42 GLU CG C 13 34.420 0.400 . 1 . . . . . . . . 6331 1 472 . 1 1 42 42 GLU HG2 H 1 2.205 0.030 . 2 . . . . . . . . 6331 1 473 . 1 1 42 42 GLU HG3 H 1 1.947 0.030 . 2 . . . . . . . . 6331 1 474 . 1 1 42 42 GLU C C 13 174.652 0.400 . 1 . . . . . . . . 6331 1 475 . 1 1 43 43 SER N N 15 121.868 0.400 . 1 . . . . . . . . 6331 1 476 . 1 1 43 43 SER H H 1 8.701 0.030 . 1 . . . . . . . . 6331 1 477 . 1 1 43 43 SER CA C 13 55.761 0.400 . 1 . . . . . . . . 6331 1 478 . 1 1 43 43 SER HA H 1 4.239 0.030 . 1 . . . . . . . . 6331 1 479 . 1 1 43 43 SER CB C 13 61.468 0.400 . 1 . . . . . . . . 6331 1 480 . 1 1 43 43 SER HB2 H 1 3.732 0.030 . 1 . . . . . . . . 6331 1 481 . 1 1 43 43 SER HB3 H 1 3.732 0.030 . 1 . . . . . . . . 6331 1 482 . 1 1 43 43 SER C C 13 171.787 0.400 . 1 . . . . . . . . 6331 1 483 . 1 1 44 44 GLN N N 15 122.216 0.400 . 1 . . . . . . . . 6331 1 484 . 1 1 44 44 GLN H H 1 8.455 0.030 . 1 . . . . . . . . 6331 1 485 . 1 1 44 44 GLN CA C 13 55.253 0.400 . 1 . . . . . . . . 6331 1 486 . 1 1 44 44 GLN HA H 1 4.046 0.030 . 1 . . . . . . . . 6331 1 487 . 1 1 44 44 GLN CB C 13 32.030 0.400 . 1 . . . . . . . . 6331 1 488 . 1 1 44 44 GLN HB2 H 1 2.270 0.030 . 1 . . . . . . . . 6331 1 489 . 1 1 44 44 GLN HB3 H 1 2.270 0.030 . 1 . . . . . . . . 6331 1 490 . 1 1 44 44 GLN CG C 13 26.568 0.400 . 1 . . . . . . . . 6331 1 491 . 1 1 44 44 GLN HG2 H 1 1.962 0.030 . 1 . . . . . . . . 6331 1 492 . 1 1 44 44 GLN HG3 H 1 1.962 0.030 . 1 . . . . . . . . 6331 1 493 . 1 1 44 44 GLN NE2 N 15 112.089 0.400 . 1 . . . . . . . . 6331 1 494 . 1 1 44 44 GLN HE21 H 1 6.834 0.030 . 2 . . . . . . . . 6331 1 495 . 1 1 44 44 GLN HE22 H 1 7.434 0.030 . 2 . . . . . . . . 6331 1 496 . 1 1 44 44 GLN C C 13 175.049 0.400 . 1 . . . . . . . . 6331 1 497 . 1 1 45 45 GLY N N 15 111.007 0.400 . 1 . . . . . . . . 6331 1 498 . 1 1 45 45 GLY H H 1 8.664 0.030 . 1 . . . . . . . . 6331 1 499 . 1 1 45 45 GLY CA C 13 43.525 0.400 . 1 . . . . . . . . 6331 1 500 . 1 1 45 45 GLY HA2 H 1 3.902 0.030 . 2 . . . . . . . . 6331 1 501 . 1 1 45 45 GLY HA3 H 1 3.733 0.030 . 2 . . . . . . . . 6331 1 502 . 1 1 45 45 GLY C C 13 171.495 0.400 . 1 . . . . . . . . 6331 1 503 . 1 1 46 46 LYS N N 15 118.525 0.400 . 1 . . . . . . . . 6331 1 504 . 1 1 46 46 LYS H H 1 7.625 0.030 . 1 . . . . . . . . 6331 1 505 . 1 1 46 46 LYS CA C 13 53.466 0.400 . 1 . . . . . . . . 6331 1 506 . 1 1 46 46 LYS HA H 1 4.219 0.030 . 1 . . . . . . . . 6331 1 507 . 1 1 46 46 LYS CB C 13 31.711 0.400 . 1 . . . . . . . . 6331 1 508 . 1 1 46 46 LYS HB2 H 1 1.695 0.030 . 2 . . . . . . . . 6331 1 509 . 1 1 46 46 LYS HB3 H 1 1.553 0.030 . 2 . . . . . . . . 6331 1 510 . 1 1 46 46 LYS CG C 13 22.363 0.400 . 1 . . . . . . . . 6331 1 511 . 1 1 46 46 LYS HG2 H 1 1.245 0.030 . 2 . . . . . . . . 6331 1 512 . 1 1 46 46 LYS HG3 H 1 1.175 0.030 . 2 . . . . . . . . 6331 1 513 . 1 1 46 46 LYS CD C 13 26.698 0.400 . 1 . . . . . . . . 6331 1 514 . 1 1 46 46 LYS HD2 H 1 1.539 0.030 . 1 . . . . . . . . 6331 1 515 . 1 1 46 46 LYS HD3 H 1 1.539 0.030 . 1 . . . . . . . . 6331 1 516 . 1 1 46 46 LYS CE C 13 39.782 0.400 . 1 . . . . . . . . 6331 1 517 . 1 1 46 46 LYS HE2 H 1 2.862 0.030 . 1 . . . . . . . . 6331 1 518 . 1 1 46 46 LYS HE3 H 1 2.862 0.030 . 1 . . . . . . . . 6331 1 519 . 1 1 46 46 LYS C C 13 172.916 0.400 . 1 . . . . . . . . 6331 1 520 . 1 1 47 47 GLN N N 15 119.773 0.400 . 1 . . . . . . . . 6331 1 521 . 1 1 47 47 GLN H H 1 8.313 0.030 . 1 . . . . . . . . 6331 1 522 . 1 1 47 47 GLN CA C 13 53.832 0.400 . 1 . . . . . . . . 6331 1 523 . 1 1 47 47 GLN HA H 1 4.074 0.030 . 1 . . . . . . . . 6331 1 524 . 1 1 47 47 GLN CB C 13 25.113 0.400 . 1 . . . . . . . . 6331 1 525 . 1 1 47 47 GLN HB2 H 1 1.939 0.030 . 1 . . . . . . . . 6331 1 526 . 1 1 47 47 GLN HB3 H 1 1.939 0.030 . 1 . . . . . . . . 6331 1 527 . 1 1 47 47 GLN CG C 13 32.178 0.400 . 1 . . . . . . . . 6331 1 528 . 1 1 47 47 GLN HG2 H 1 2.205 0.030 . 1 . . . . . . . . 6331 1 529 . 1 1 47 47 GLN HG3 H 1 2.205 0.030 . 1 . . . . . . . . 6331 1 530 . 1 1 47 47 GLN NE2 N 15 111.970 0.400 . 1 . . . . . . . . 6331 1 531 . 1 1 47 47 GLN HE21 H 1 6.630 0.030 . 2 . . . . . . . . 6331 1 532 . 1 1 47 47 GLN HE22 H 1 7.505 0.030 . 2 . . . . . . . . 6331 1 533 . 1 1 47 47 GLN C C 13 172.069 0.400 . 1 . . . . . . . . 6331 1 534 . 1 1 48 48 GLU N N 15 121.027 0.400 . 1 . . . . . . . . 6331 1 535 . 1 1 48 48 GLU H H 1 7.339 0.030 . 1 . . . . . . . . 6331 1 536 . 1 1 48 48 GLU CA C 13 52.648 0.400 . 1 . . . . . . . . 6331 1 537 . 1 1 48 48 GLU HA H 1 4.390 0.030 . 1 . . . . . . . . 6331 1 538 . 1 1 48 48 GLU CB C 13 30.386 0.400 . 1 . . . . . . . . 6331 1 539 . 1 1 48 48 GLU HB2 H 1 1.845 0.030 . 2 . . . . . . . . 6331 1 540 . 1 1 48 48 GLU HB3 H 1 1.743 0.030 . 2 . . . . . . . . 6331 1 541 . 1 1 48 48 GLU CG C 13 34.223 0.400 . 1 . . . . . . . . 6331 1 542 . 1 1 48 48 GLU HG2 H 1 2.018 0.030 . 2 . . . . . . . . 6331 1 543 . 1 1 48 48 GLU HG3 H 1 1.972 0.030 . 2 . . . . . . . . 6331 1 544 . 1 1 48 48 GLU C C 13 171.498 0.400 . 1 . . . . . . . . 6331 1 545 . 1 1 49 49 TYR N N 15 123.167 0.400 . 1 . . . . . . . . 6331 1 546 . 1 1 49 49 TYR H H 1 9.333 0.030 . 1 . . . . . . . . 6331 1 547 . 1 1 49 49 TYR CA C 13 55.547 0.400 . 1 . . . . . . . . 6331 1 548 . 1 1 49 49 TYR HA H 1 5.267 0.030 . 1 . . . . . . . . 6331 1 549 . 1 1 49 49 TYR CB C 13 38.561 0.400 . 1 . . . . . . . . 6331 1 550 . 1 1 49 49 TYR HB2 H 1 2.844 0.030 . 2 . . . . . . . . 6331 1 551 . 1 1 49 49 TYR HB3 H 1 2.740 0.030 . 2 . . . . . . . . 6331 1 552 . 1 1 49 49 TYR CD1 C 13 130.370 0.400 . 1 . . . . . . . . 6331 1 553 . 1 1 49 49 TYR HD1 H 1 7.092 0.030 . 1 . . . . . . . . 6331 1 554 . 1 1 49 49 TYR CE1 C 13 116.219 0.400 . 1 . . . . . . . . 6331 1 555 . 1 1 49 49 TYR HE1 H 1 6.956 0.030 . 1 . . . . . . . . 6331 1 556 . 1 1 49 49 TYR HE2 H 1 6.956 0.030 . 1 . . . . . . . . 6331 1 557 . 1 1 49 49 TYR HD2 H 1 7.092 0.030 . 1 . . . . . . . . 6331 1 558 . 1 1 49 49 TYR C C 13 171.961 0.400 . 1 . . . . . . . . 6331 1 559 . 1 1 50 50 VAL N N 15 120.716 0.400 . 1 . . . . . . . . 6331 1 560 . 1 1 50 50 VAL H H 1 9.212 0.030 . 1 . . . . . . . . 6331 1 561 . 1 1 50 50 VAL CA C 13 58.599 0.400 . 1 . . . . . . . . 6331 1 562 . 1 1 50 50 VAL HA H 1 4.683 0.030 . 1 . . . . . . . . 6331 1 563 . 1 1 50 50 VAL CB C 13 33.624 0.400 . 1 . . . . . . . . 6331 1 564 . 1 1 50 50 VAL HB H 1 1.691 0.030 . 1 . . . . . . . . 6331 1 565 . 1 1 50 50 VAL HG11 H 1 0.913 0.030 . 2 . . . . . . . . 6331 1 566 . 1 1 50 50 VAL HG12 H 1 0.913 0.030 . 2 . . . . . . . . 6331 1 567 . 1 1 50 50 VAL HG13 H 1 0.913 0.030 . 2 . . . . . . . . 6331 1 568 . 1 1 50 50 VAL HG21 H 1 0.761 0.030 . 2 . . . . . . . . 6331 1 569 . 1 1 50 50 VAL HG22 H 1 0.761 0.030 . 2 . . . . . . . . 6331 1 570 . 1 1 50 50 VAL HG23 H 1 0.761 0.030 . 2 . . . . . . . . 6331 1 571 . 1 1 50 50 VAL CG1 C 13 19.394 0.400 . 1 . . . . . . . . 6331 1 572 . 1 1 50 50 VAL CG2 C 13 19.275 0.400 . 1 . . . . . . . . 6331 1 573 . 1 1 50 50 VAL C C 13 171.733 0.400 . 1 . . . . . . . . 6331 1 574 . 1 1 51 51 LEU N N 15 129.677 0.400 . 1 . . . . . . . . 6331 1 575 . 1 1 51 51 LEU H H 1 9.409 0.030 . 1 . . . . . . . . 6331 1 576 . 1 1 51 51 LEU CA C 13 51.356 0.400 . 1 . . . . . . . . 6331 1 577 . 1 1 51 51 LEU HA H 1 5.100 0.030 . 1 . . . . . . . . 6331 1 578 . 1 1 51 51 LEU CB C 13 42.326 0.400 . 1 . . . . . . . . 6331 1 579 . 1 1 51 51 LEU HB2 H 1 2.038 0.030 . 2 . . . . . . . . 6331 1 580 . 1 1 51 51 LEU HB3 H 1 1.232 0.030 . 2 . . . . . . . . 6331 1 581 . 1 1 51 51 LEU CG C 13 24.709 0.400 . 1 . . . . . . . . 6331 1 582 . 1 1 51 51 LEU HG H 1 0.443 0.030 . 1 . . . . . . . . 6331 1 583 . 1 1 51 51 LEU HD11 H 1 0.568 0.030 . 1 . . . . . . . . 6331 1 584 . 1 1 51 51 LEU HD12 H 1 0.568 0.030 . 1 . . . . . . . . 6331 1 585 . 1 1 51 51 LEU HD13 H 1 0.568 0.030 . 1 . . . . . . . . 6331 1 586 . 1 1 51 51 LEU HD21 H 1 0.568 0.030 . 1 . . . . . . . . 6331 1 587 . 1 1 51 51 LEU HD22 H 1 0.568 0.030 . 1 . . . . . . . . 6331 1 588 . 1 1 51 51 LEU HD23 H 1 0.568 0.030 . 1 . . . . . . . . 6331 1 589 . 1 1 51 51 LEU CD1 C 13 22.459 0.400 . 1 . . . . . . . . 6331 1 590 . 1 1 51 51 LEU CD2 C 13 22.449 0.400 . 1 . . . . . . . . 6331 1 591 . 1 1 51 51 LEU C C 13 172.881 0.400 . 1 . . . . . . . . 6331 1 592 . 1 1 52 52 SER N N 15 125.473 0.400 . 1 . . . . . . . . 6331 1 593 . 1 1 52 52 SER H H 1 9.211 0.030 . 1 . . . . . . . . 6331 1 594 . 1 1 52 52 SER CA C 13 56.555 0.400 . 1 . . . . . . . . 6331 1 595 . 1 1 52 52 SER HA H 1 5.772 0.030 . 1 . . . . . . . . 6331 1 596 . 1 1 52 52 SER CB C 13 63.675 0.400 . 1 . . . . . . . . 6331 1 597 . 1 1 52 52 SER HB2 H 1 3.653 0.030 . 2 . . . . . . . . 6331 1 598 . 1 1 52 52 SER HB3 H 1 3.455 0.030 . 2 . . . . . . . . 6331 1 599 . 1 1 52 52 SER C C 13 169.996 0.400 . 1 . . . . . . . . 6331 1 600 . 1 1 53 53 VAL N N 15 121.547 0.400 . 1 . . . . . . . . 6331 1 601 . 1 1 53 53 VAL H H 1 9.047 0.030 . 1 . . . . . . . . 6331 1 602 . 1 1 53 53 VAL CA C 13 56.244 0.400 . 1 . . . . . . . . 6331 1 603 . 1 1 53 53 VAL HA H 1 5.506 0.030 . 1 . . . . . . . . 6331 1 604 . 1 1 53 53 VAL CB C 13 34.161 0.400 . 1 . . . . . . . . 6331 1 605 . 1 1 53 53 VAL HB H 1 1.742 0.030 . 1 . . . . . . . . 6331 1 606 . 1 1 53 53 VAL HG11 H 1 0.740 0.030 . 2 . . . . . . . . 6331 1 607 . 1 1 53 53 VAL HG12 H 1 0.740 0.030 . 2 . . . . . . . . 6331 1 608 . 1 1 53 53 VAL HG13 H 1 0.740 0.030 . 2 . . . . . . . . 6331 1 609 . 1 1 53 53 VAL HG21 H 1 0.877 0.030 . 2 . . . . . . . . 6331 1 610 . 1 1 53 53 VAL HG22 H 1 0.877 0.030 . 2 . . . . . . . . 6331 1 611 . 1 1 53 53 VAL HG23 H 1 0.877 0.030 . 2 . . . . . . . . 6331 1 612 . 1 1 53 53 VAL CG1 C 13 19.146 0.400 . 1 . . . . . . . . 6331 1 613 . 1 1 53 53 VAL CG2 C 13 18.416 0.400 . 1 . . . . . . . . 6331 1 614 . 1 1 53 53 VAL C C 13 172.842 0.400 . 1 . . . . . . . . 6331 1 615 . 1 1 54 54 LEU N N 15 129.063 0.400 . 1 . . . . . . . . 6331 1 616 . 1 1 54 54 LEU H H 1 8.624 0.030 . 1 . . . . . . . . 6331 1 617 . 1 1 54 54 LEU CA C 13 52.224 0.400 . 1 . . . . . . . . 6331 1 618 . 1 1 54 54 LEU HA H 1 4.430 0.030 . 1 . . . . . . . . 6331 1 619 . 1 1 54 54 LEU CB C 13 39.513 0.400 . 1 . . . . . . . . 6331 1 620 . 1 1 54 54 LEU HB2 H 1 2.126 0.030 . 2 . . . . . . . . 6331 1 621 . 1 1 54 54 LEU HB3 H 1 1.192 0.030 . 2 . . . . . . . . 6331 1 622 . 1 1 54 54 LEU CG C 13 24.843 0.400 . 1 . . . . . . . . 6331 1 623 . 1 1 54 54 LEU HG H 1 1.220 0.030 . 1 . . . . . . . . 6331 1 624 . 1 1 54 54 LEU HD11 H 1 0.388 0.030 . 2 . . . . . . . . 6331 1 625 . 1 1 54 54 LEU HD12 H 1 0.388 0.030 . 2 . . . . . . . . 6331 1 626 . 1 1 54 54 LEU HD13 H 1 0.388 0.030 . 2 . . . . . . . . 6331 1 627 . 1 1 54 54 LEU HD21 H 1 0.447 0.030 . 2 . . . . . . . . 6331 1 628 . 1 1 54 54 LEU HD22 H 1 0.447 0.030 . 2 . . . . . . . . 6331 1 629 . 1 1 54 54 LEU HD23 H 1 0.447 0.030 . 2 . . . . . . . . 6331 1 630 . 1 1 54 54 LEU CD1 C 13 22.704 0.400 . 1 . . . . . . . . 6331 1 631 . 1 1 54 54 LEU CD2 C 13 20.514 0.400 . 1 . . . . . . . . 6331 1 632 . 1 1 54 54 LEU C C 13 173.451 0.400 . 1 . . . . . . . . 6331 1 633 . 1 1 55 55 TRP N N 15 128.097 0.400 . 1 . . . . . . . . 6331 1 634 . 1 1 55 55 TRP H H 1 8.525 0.030 . 1 . . . . . . . . 6331 1 635 . 1 1 55 55 TRP CA C 13 56.139 0.400 . 1 . . . . . . . . 6331 1 636 . 1 1 55 55 TRP HA H 1 4.773 0.030 . 1 . . . . . . . . 6331 1 637 . 1 1 55 55 TRP CB C 13 31.995 0.400 . 1 . . . . . . . . 6331 1 638 . 1 1 55 55 TRP HB2 H 1 3.050 0.030 . 2 . . . . . . . . 6331 1 639 . 1 1 55 55 TRP HB3 H 1 2.949 0.030 . 2 . . . . . . . . 6331 1 640 . 1 1 55 55 TRP CD1 C 13 125.415 0.400 . 1 . . . . . . . . 6331 1 641 . 1 1 55 55 TRP CE3 C 13 118.285 0.400 . 1 . . . . . . . . 6331 1 642 . 1 1 55 55 TRP NE1 N 15 129.785 0.400 . 1 . . . . . . . . 6331 1 643 . 1 1 55 55 TRP HD1 H 1 7.061 0.030 . 1 . . . . . . . . 6331 1 644 . 1 1 55 55 TRP HE3 H 1 7.906 0.030 . 1 . . . . . . . . 6331 1 645 . 1 1 55 55 TRP CZ3 C 13 119.862 0.400 . 1 . . . . . . . . 6331 1 646 . 1 1 55 55 TRP CZ2 C 13 114.100 0.400 . 1 . . . . . . . . 6331 1 647 . 1 1 55 55 TRP HE1 H 1 10.117 0.030 . 1 . . . . . . . . 6331 1 648 . 1 1 55 55 TRP HZ3 H 1 7.155 0.030 . 1 . . . . . . . . 6331 1 649 . 1 1 55 55 TRP CH2 C 13 122.241 0.400 . 1 . . . . . . . . 6331 1 650 . 1 1 55 55 TRP HZ2 H 1 7.511 0.030 . 1 . . . . . . . . 6331 1 651 . 1 1 55 55 TRP HH2 H 1 7.258 0.030 . 1 . . . . . . . . 6331 1 652 . 1 1 55 55 TRP C C 13 173.130 0.400 . 1 . . . . . . . . 6331 1 653 . 1 1 56 56 ASP CA C 13 52.846 0.400 . 1 . . . . . . . . 6331 1 654 . 1 1 56 56 ASP HA H 1 3.979 0.030 . 1 . . . . . . . . 6331 1 655 . 1 1 56 56 ASP CB C 13 37.335 0.400 . 1 . . . . . . . . 6331 1 656 . 1 1 56 56 ASP HB2 H 1 2.895 0.030 . 2 . . . . . . . . 6331 1 657 . 1 1 56 56 ASP HB3 H 1 2.236 0.030 . 2 . . . . . . . . 6331 1 658 . 1 1 56 56 ASP C C 13 173.237 0.400 . 1 . . . . . . . . 6331 1 659 . 1 1 57 57 GLY N N 15 102.109 0.400 . 1 . . . . . . . . 6331 1 660 . 1 1 57 57 GLY H H 1 8.571 0.030 . 1 . . . . . . . . 6331 1 661 . 1 1 57 57 GLY CA C 13 43.185 0.400 . 1 . . . . . . . . 6331 1 662 . 1 1 57 57 GLY HA2 H 1 4.042 0.030 . 2 . . . . . . . . 6331 1 663 . 1 1 57 57 GLY HA3 H 1 3.436 0.030 . 2 . . . . . . . . 6331 1 664 . 1 1 57 57 GLY C C 13 171.391 0.400 . 1 . . . . . . . . 6331 1 665 . 1 1 58 58 LEU N N 15 120.640 0.400 . 1 . . . . . . . . 6331 1 666 . 1 1 58 58 LEU H H 1 7.488 0.030 . 1 . . . . . . . . 6331 1 667 . 1 1 58 58 LEU CA C 13 49.713 0.400 . 1 . . . . . . . . 6331 1 668 . 1 1 58 58 LEU HA H 1 4.995 0.030 . 1 . . . . . . . . 6331 1 669 . 1 1 58 58 LEU CB C 13 43.372 0.400 . 1 . . . . . . . . 6331 1 670 . 1 1 58 58 LEU HB2 H 1 1.422 0.030 . 1 . . . . . . . . 6331 1 671 . 1 1 58 58 LEU HB3 H 1 1.422 0.030 . 1 . . . . . . . . 6331 1 672 . 1 1 58 58 LEU CG C 13 24.298 0.400 . 1 . . . . . . . . 6331 1 673 . 1 1 58 58 LEU HG H 1 1.515 0.030 . 1 . . . . . . . . 6331 1 674 . 1 1 58 58 LEU HD11 H 1 0.883 0.030 . 1 . . . . . . . . 6331 1 675 . 1 1 58 58 LEU HD12 H 1 0.883 0.030 . 1 . . . . . . . . 6331 1 676 . 1 1 58 58 LEU HD13 H 1 0.883 0.030 . 1 . . . . . . . . 6331 1 677 . 1 1 58 58 LEU HD21 H 1 0.883 0.030 . 1 . . . . . . . . 6331 1 678 . 1 1 58 58 LEU HD22 H 1 0.883 0.030 . 1 . . . . . . . . 6331 1 679 . 1 1 58 58 LEU HD23 H 1 0.883 0.030 . 1 . . . . . . . . 6331 1 680 . 1 1 58 58 LEU CD1 C 13 22.515 0.400 . 1 . . . . . . . . 6331 1 681 . 1 1 58 58 LEU C C 13 171.389 0.400 . 1 . . . . . . . . 6331 1 682 . 1 1 59 59 PRO CD C 13 48.665 0.400 . 1 . . . . . . . . 6331 1 683 . 1 1 59 59 PRO CA C 13 60.533 0.400 . 1 . . . . . . . . 6331 1 684 . 1 1 59 59 PRO HA H 1 4.283 0.030 . 1 . . . . . . . . 6331 1 685 . 1 1 59 59 PRO CB C 13 29.730 0.400 . 1 . . . . . . . . 6331 1 686 . 1 1 59 59 PRO HB2 H 1 1.725 0.030 . 2 . . . . . . . . 6331 1 687 . 1 1 59 59 PRO HB3 H 1 1.650 0.030 . 2 . . . . . . . . 6331 1 688 . 1 1 59 59 PRO CG C 13 25.454 0.400 . 1 . . . . . . . . 6331 1 689 . 1 1 59 59 PRO HG2 H 1 2.148 0.030 . 2 . . . . . . . . 6331 1 690 . 1 1 59 59 PRO HG3 H 1 1.729 0.030 . 2 . . . . . . . . 6331 1 691 . 1 1 59 59 PRO HD2 H 1 3.838 0.030 . 2 . . . . . . . . 6331 1 692 . 1 1 59 59 PRO HD3 H 1 3.566 0.030 . 2 . . . . . . . . 6331 1 693 . 1 1 59 59 PRO C C 13 172.016 0.400 . 1 . . . . . . . . 6331 1 694 . 1 1 60 60 ARG N N 15 124.058 0.400 . 1 . . . . . . . . 6331 1 695 . 1 1 60 60 ARG H H 1 9.205 0.030 . 1 . . . . . . . . 6331 1 696 . 1 1 60 60 ARG CA C 13 50.086 0.400 . 1 . . . . . . . . 6331 1 697 . 1 1 60 60 ARG HA H 1 4.267 0.030 . 1 . . . . . . . . 6331 1 698 . 1 1 60 60 ARG CB C 13 29.094 0.400 . 1 . . . . . . . . 6331 1 699 . 1 1 60 60 ARG HB2 H 1 1.885 0.030 . 2 . . . . . . . . 6331 1 700 . 1 1 60 60 ARG HB3 H 1 1.607 0.030 . 2 . . . . . . . . 6331 1 701 . 1 1 60 60 ARG CG C 13 24.954 0.400 . 1 . . . . . . . . 6331 1 702 . 1 1 60 60 ARG HG2 H 1 2.012 0.030 . 2 . . . . . . . . 6331 1 703 . 1 1 60 60 ARG HG3 H 1 1.698 0.030 . 2 . . . . . . . . 6331 1 704 . 1 1 60 60 ARG CD C 13 39.748 0.400 . 1 . . . . . . . . 6331 1 705 . 1 1 60 60 ARG HD2 H 1 3.070 0.030 . 2 . . . . . . . . 6331 1 706 . 1 1 60 60 ARG HD3 H 1 3.004 0.030 . 2 . . . . . . . . 6331 1 707 . 1 1 60 60 ARG C C 13 172.053 0.400 . 1 . . . . . . . . 6331 1 708 . 1 1 61 61 HIS N N 15 120.095 0.400 . 1 . . . . . . . . 6331 1 709 . 1 1 61 61 HIS H H 1 8.070 0.030 . 1 . . . . . . . . 6331 1 710 . 1 1 61 61 HIS CA C 13 52.585 0.400 . 1 . . . . . . . . 6331 1 711 . 1 1 61 61 HIS HA H 1 5.159 0.030 . 1 . . . . . . . . 6331 1 712 . 1 1 61 61 HIS CB C 13 30.193 0.400 . 1 . . . . . . . . 6331 1 713 . 1 1 61 61 HIS HB2 H 1 2.713 0.030 . 2 . . . . . . . . 6331 1 714 . 1 1 61 61 HIS HB3 H 1 2.511 0.030 . 2 . . . . . . . . 6331 1 715 . 1 1 61 61 HIS CD2 C 13 118.524 0.400 . 1 . . . . . . . . 6331 1 716 . 1 1 61 61 HIS CE1 C 13 135.307 0.400 . 1 . . . . . . . . 6331 1 717 . 1 1 61 61 HIS HD2 H 1 6.990 0.030 . 1 . . . . . . . . 6331 1 718 . 1 1 61 61 HIS HE1 H 1 7.267 0.030 . 1 . . . . . . . . 6331 1 719 . 1 1 61 61 HIS C C 13 172.562 0.400 . 1 . . . . . . . . 6331 1 720 . 1 1 62 62 PHE N N 15 124.184 0.400 . 1 . . . . . . . . 6331 1 721 . 1 1 62 62 PHE H H 1 9.477 0.030 . 1 . . . . . . . . 6331 1 722 . 1 1 62 62 PHE CA C 13 54.295 0.400 . 1 . . . . . . . . 6331 1 723 . 1 1 62 62 PHE HA H 1 4.602 0.030 . 1 . . . . . . . . 6331 1 724 . 1 1 62 62 PHE CB C 13 38.600 0.400 . 1 . . . . . . . . 6331 1 725 . 1 1 62 62 PHE HB2 H 1 2.801 0.030 . 2 . . . . . . . . 6331 1 726 . 1 1 62 62 PHE HB3 H 1 2.956 0.030 . 2 . . . . . . . . 6331 1 727 . 1 1 62 62 PHE CD1 C 13 130.016 0.400 . 1 . . . . . . . . 6331 1 728 . 1 1 62 62 PHE HD1 H 1 7.143 0.030 . 1 . . . . . . . . 6331 1 729 . 1 1 62 62 PHE CE1 C 13 128.829 0.400 . 1 . . . . . . . . 6331 1 730 . 1 1 62 62 PHE HE1 H 1 6.911 0.030 . 1 . . . . . . . . 6331 1 731 . 1 1 62 62 PHE CZ C 13 126.199 0.400 . 1 . . . . . . . . 6331 1 732 . 1 1 62 62 PHE HZ H 1 6.868 0.030 . 1 . . . . . . . . 6331 1 733 . 1 1 62 62 PHE HE2 H 1 6.911 0.030 . 1 . . . . . . . . 6331 1 734 . 1 1 62 62 PHE HD2 H 1 7.143 0.030 . 1 . . . . . . . . 6331 1 735 . 1 1 62 62 PHE C C 13 172.037 0.400 . 1 . . . . . . . . 6331 1 736 . 1 1 63 63 ILE N N 15 125.434 0.400 . 1 . . . . . . . . 6331 1 737 . 1 1 63 63 ILE H H 1 8.751 0.030 . 1 . . . . . . . . 6331 1 738 . 1 1 63 63 ILE CA C 13 59.858 0.400 . 1 . . . . . . . . 6331 1 739 . 1 1 63 63 ILE HA H 1 4.109 0.030 . 1 . . . . . . . . 6331 1 740 . 1 1 63 63 ILE CB C 13 35.779 0.400 . 1 . . . . . . . . 6331 1 741 . 1 1 63 63 ILE HB H 1 1.756 0.030 . 1 . . . . . . . . 6331 1 742 . 1 1 63 63 ILE HG21 H 1 0.819 0.030 . 1 . . . . . . . . 6331 1 743 . 1 1 63 63 ILE HG22 H 1 0.819 0.030 . 1 . . . . . . . . 6331 1 744 . 1 1 63 63 ILE HG23 H 1 0.819 0.030 . 1 . . . . . . . . 6331 1 745 . 1 1 63 63 ILE CG2 C 13 15.487 0.400 . 1 . . . . . . . . 6331 1 746 . 1 1 63 63 ILE CG1 C 13 26.233 0.400 . 1 . . . . . . . . 6331 1 747 . 1 1 63 63 ILE HG12 H 1 1.531 0.030 . 2 . . . . . . . . 6331 1 748 . 1 1 63 63 ILE HG13 H 1 1.058 0.030 . 2 . . . . . . . . 6331 1 749 . 1 1 63 63 ILE HD11 H 1 0.761 0.030 . 1 . . . . . . . . 6331 1 750 . 1 1 63 63 ILE HD12 H 1 0.761 0.030 . 1 . . . . . . . . 6331 1 751 . 1 1 63 63 ILE HD13 H 1 0.761 0.030 . 1 . . . . . . . . 6331 1 752 . 1 1 63 63 ILE CD1 C 13 10.592 0.400 . 1 . . . . . . . . 6331 1 753 . 1 1 63 63 ILE C C 13 173.879 0.400 . 1 . . . . . . . . 6331 1 754 . 1 1 64 64 ILE N N 15 128.998 0.400 . 1 . . . . . . . . 6331 1 755 . 1 1 64 64 ILE H H 1 8.708 0.030 . 1 . . . . . . . . 6331 1 756 . 1 1 64 64 ILE CA C 13 59.937 0.400 . 1 . . . . . . . . 6331 1 757 . 1 1 64 64 ILE HA H 1 3.987 0.030 . 1 . . . . . . . . 6331 1 758 . 1 1 64 64 ILE CB C 13 35.484 0.400 . 1 . . . . . . . . 6331 1 759 . 1 1 64 64 ILE HB H 1 1.928 0.030 . 1 . . . . . . . . 6331 1 760 . 1 1 64 64 ILE HG21 H 1 0.940 0.030 . 1 . . . . . . . . 6331 1 761 . 1 1 64 64 ILE HG22 H 1 0.940 0.030 . 1 . . . . . . . . 6331 1 762 . 1 1 64 64 ILE HG23 H 1 0.940 0.030 . 1 . . . . . . . . 6331 1 763 . 1 1 64 64 ILE CG2 C 13 16.426 0.400 . 1 . . . . . . . . 6331 1 764 . 1 1 64 64 ILE CG1 C 13 25.868 0.400 . 1 . . . . . . . . 6331 1 765 . 1 1 64 64 ILE HG12 H 1 1.813 0.030 . 2 . . . . . . . . 6331 1 766 . 1 1 64 64 ILE HG13 H 1 0.724 0.030 . 2 . . . . . . . . 6331 1 767 . 1 1 64 64 ILE HD11 H 1 0.754 0.030 . 1 . . . . . . . . 6331 1 768 . 1 1 64 64 ILE HD12 H 1 0.754 0.030 . 1 . . . . . . . . 6331 1 769 . 1 1 64 64 ILE HD13 H 1 0.754 0.030 . 1 . . . . . . . . 6331 1 770 . 1 1 64 64 ILE CD1 C 13 11.656 0.400 . 1 . . . . . . . . 6331 1 771 . 1 1 64 64 ILE C C 13 173.184 0.400 . 1 . . . . . . . . 6331 1 772 . 1 1 65 65 GLN N N 15 128.257 0.400 . 1 . . . . . . . . 6331 1 773 . 1 1 65 65 GLN H H 1 8.592 0.030 . 1 . . . . . . . . 6331 1 774 . 1 1 65 65 GLN CA C 13 53.419 0.400 . 1 . . . . . . . . 6331 1 775 . 1 1 65 65 GLN HA H 1 4.461 0.030 . 1 . . . . . . . . 6331 1 776 . 1 1 65 65 GLN CB C 13 28.070 0.400 . 1 . . . . . . . . 6331 1 777 . 1 1 65 65 GLN HB2 H 1 2.103 0.030 . 2 . . . . . . . . 6331 1 778 . 1 1 65 65 GLN HB3 H 1 2.018 0.030 . 2 . . . . . . . . 6331 1 779 . 1 1 65 65 GLN CG C 13 31.820 0.400 . 1 . . . . . . . . 6331 1 780 . 1 1 65 65 GLN HG2 H 1 2.481 0.030 . 2 . . . . . . . . 6331 1 781 . 1 1 65 65 GLN HG3 H 1 2.300 0.030 . 2 . . . . . . . . 6331 1 782 . 1 1 65 65 GLN NE2 N 15 111.985 0.400 . 1 . . . . . . . . 6331 1 783 . 1 1 65 65 GLN HE21 H 1 6.904 0.030 . 2 . . . . . . . . 6331 1 784 . 1 1 65 65 GLN HE22 H 1 7.449 0.030 . 2 . . . . . . . . 6331 1 785 . 1 1 65 65 GLN C C 13 173.065 0.400 . 1 . . . . . . . . 6331 1 786 . 1 1 66 66 SER N N 15 116.582 0.400 . 1 . . . . . . . . 6331 1 787 . 1 1 66 66 SER H H 1 8.564 0.030 . 1 . . . . . . . . 6331 1 788 . 1 1 66 66 SER CA C 13 53.748 0.400 . 1 . . . . . . . . 6331 1 789 . 1 1 66 66 SER HA H 1 4.986 0.030 . 1 . . . . . . . . 6331 1 790 . 1 1 66 66 SER CB C 13 61.995 0.400 . 1 . . . . . . . . 6331 1 791 . 1 1 66 66 SER HB2 H 1 3.649 0.030 . 2 . . . . . . . . 6331 1 792 . 1 1 66 66 SER HB3 H 1 3.560 0.030 . 2 . . . . . . . . 6331 1 793 . 1 1 66 66 SER C C 13 171.829 0.400 . 1 . . . . . . . . 6331 1 794 . 1 1 67 67 LEU N N 15 127.229 0.400 . 1 . . . . . . . . 6331 1 795 . 1 1 67 67 LEU H H 1 8.219 0.030 . 1 . . . . . . . . 6331 1 796 . 1 1 67 67 LEU CA C 13 52.609 0.400 . 1 . . . . . . . . 6331 1 797 . 1 1 67 67 LEU HA H 1 4.408 0.030 . 1 . . . . . . . . 6331 1 798 . 1 1 67 67 LEU CB C 13 42.100 0.400 . 1 . . . . . . . . 6331 1 799 . 1 1 67 67 LEU HB2 H 1 1.334 0.030 . 2 . . . . . . . . 6331 1 800 . 1 1 67 67 LEU HB3 H 1 1.432 0.030 . 2 . . . . . . . . 6331 1 801 . 1 1 67 67 LEU CG C 13 24.909 0.400 . 1 . . . . . . . . 6331 1 802 . 1 1 67 67 LEU HG H 1 1.388 0.030 . 1 . . . . . . . . 6331 1 803 . 1 1 67 67 LEU HD11 H 1 0.817 0.030 . 2 . . . . . . . . 6331 1 804 . 1 1 67 67 LEU HD12 H 1 0.817 0.030 . 2 . . . . . . . . 6331 1 805 . 1 1 67 67 LEU HD13 H 1 0.817 0.030 . 2 . . . . . . . . 6331 1 806 . 1 1 67 67 LEU HD21 H 1 0.763 0.030 . 2 . . . . . . . . 6331 1 807 . 1 1 67 67 LEU HD22 H 1 0.763 0.030 . 2 . . . . . . . . 6331 1 808 . 1 1 67 67 LEU HD23 H 1 0.763 0.030 . 2 . . . . . . . . 6331 1 809 . 1 1 67 67 LEU CD1 C 13 22.170 0.400 . 1 . . . . . . . . 6331 1 810 . 1 1 67 67 LEU CD2 C 13 22.118 0.400 . 1 . . . . . . . . 6331 1 811 . 1 1 67 67 LEU C C 13 173.982 0.400 . 1 . . . . . . . . 6331 1 812 . 1 1 68 68 ASP N N 15 124.949 0.400 . 1 . . . . . . . . 6331 1 813 . 1 1 68 68 ASP H H 1 9.103 0.030 . 1 . . . . . . . . 6331 1 814 . 1 1 68 68 ASP CA C 13 53.420 0.400 . 1 . . . . . . . . 6331 1 815 . 1 1 68 68 ASP HA H 1 4.100 0.030 . 1 . . . . . . . . 6331 1 816 . 1 1 68 68 ASP CB C 13 36.991 0.400 . 1 . . . . . . . . 6331 1 817 . 1 1 68 68 ASP HB2 H 1 2.704 0.030 . 2 . . . . . . . . 6331 1 818 . 1 1 68 68 ASP HB3 H 1 2.500 0.030 . 2 . . . . . . . . 6331 1 819 . 1 1 68 68 ASP C C 13 172.288 0.400 . 1 . . . . . . . . 6331 1 820 . 1 1 69 69 ASN N N 15 109.434 0.400 . 1 . . . . . . . . 6331 1 821 . 1 1 69 69 ASN H H 1 8.461 0.030 . 1 . . . . . . . . 6331 1 822 . 1 1 69 69 ASN CA C 13 52.407 0.400 . 1 . . . . . . . . 6331 1 823 . 1 1 69 69 ASN HA H 1 3.984 0.030 . 1 . . . . . . . . 6331 1 824 . 1 1 69 69 ASN CB C 13 35.262 0.400 . 1 . . . . . . . . 6331 1 825 . 1 1 69 69 ASN HB2 H 1 2.891 0.030 . 1 . . . . . . . . 6331 1 826 . 1 1 69 69 ASN HB3 H 1 2.891 0.030 . 1 . . . . . . . . 6331 1 827 . 1 1 69 69 ASN ND2 N 15 113.268 0.400 . 1 . . . . . . . . 6331 1 828 . 1 1 69 69 ASN HD21 H 1 6.801 0.030 . 2 . . . . . . . . 6331 1 829 . 1 1 69 69 ASN HD22 H 1 7.436 0.030 . 2 . . . . . . . . 6331 1 830 . 1 1 69 69 ASN C C 13 171.119 0.400 . 1 . . . . . . . . 6331 1 831 . 1 1 70 70 LEU N N 15 117.945 0.400 . 1 . . . . . . . . 6331 1 832 . 1 1 70 70 LEU H H 1 7.411 0.030 . 1 . . . . . . . . 6331 1 833 . 1 1 70 70 LEU CA C 13 50.909 0.400 . 1 . . . . . . . . 6331 1 834 . 1 1 70 70 LEU HA H 1 4.520 0.030 . 1 . . . . . . . . 6331 1 835 . 1 1 70 70 LEU CB C 13 42.796 0.400 . 1 . . . . . . . . 6331 1 836 . 1 1 70 70 LEU HB2 H 1 1.574 0.030 . 2 . . . . . . . . 6331 1 837 . 1 1 70 70 LEU HB3 H 1 0.886 0.030 . 2 . . . . . . . . 6331 1 838 . 1 1 70 70 LEU CG C 13 20.396 0.400 . 1 . . . . . . . . 6331 1 839 . 1 1 70 70 LEU HG H 1 0.492 0.030 . 1 . . . . . . . . 6331 1 840 . 1 1 70 70 LEU HD11 H 1 1.393 0.030 . 2 . . . . . . . . 6331 1 841 . 1 1 70 70 LEU HD12 H 1 1.393 0.030 . 2 . . . . . . . . 6331 1 842 . 1 1 70 70 LEU HD13 H 1 1.393 0.030 . 2 . . . . . . . . 6331 1 843 . 1 1 70 70 LEU HD21 H 1 0.627 0.030 . 2 . . . . . . . . 6331 1 844 . 1 1 70 70 LEU HD22 H 1 0.627 0.030 . 2 . . . . . . . . 6331 1 845 . 1 1 70 70 LEU HD23 H 1 0.627 0.030 . 2 . . . . . . . . 6331 1 846 . 1 1 70 70 LEU CD1 C 13 23.497 0.400 . 1 . . . . . . . . 6331 1 847 . 1 1 70 70 LEU CD2 C 13 23.439 0.400 . 1 . . . . . . . . 6331 1 848 . 1 1 70 70 LEU C C 13 173.274 0.400 . 1 . . . . . . . . 6331 1 849 . 1 1 71 71 TYR N N 15 119.431 0.400 . 1 . . . . . . . . 6331 1 850 . 1 1 71 71 TYR H H 1 9.157 0.030 . 1 . . . . . . . . 6331 1 851 . 1 1 71 71 TYR CA C 13 54.915 0.400 . 1 . . . . . . . . 6331 1 852 . 1 1 71 71 TYR HA H 1 5.439 0.030 . 1 . . . . . . . . 6331 1 853 . 1 1 71 71 TYR CB C 13 38.097 0.400 . 1 . . . . . . . . 6331 1 854 . 1 1 71 71 TYR HB2 H 1 2.461 0.030 . 2 . . . . . . . . 6331 1 855 . 1 1 71 71 TYR HB3 H 1 2.598 0.030 . 2 . . . . . . . . 6331 1 856 . 1 1 71 71 TYR CD1 C 13 130.678 0.400 . 1 . . . . . . . . 6331 1 857 . 1 1 71 71 TYR HD1 H 1 6.846 0.030 . 1 . . . . . . . . 6331 1 858 . 1 1 71 71 TYR CE1 C 13 115.867 0.400 . 1 . . . . . . . . 6331 1 859 . 1 1 71 71 TYR HE1 H 1 6.837 0.030 . 1 . . . . . . . . 6331 1 860 . 1 1 71 71 TYR HE2 H 1 6.837 0.030 . 1 . . . . . . . . 6331 1 861 . 1 1 71 71 TYR HD2 H 1 6.846 0.030 . 1 . . . . . . . . 6331 1 862 . 1 1 71 71 TYR C C 13 173.582 0.400 . 1 . . . . . . . . 6331 1 863 . 1 1 72 72 ARG N N 15 117.566 0.400 . 1 . . . . . . . . 6331 1 864 . 1 1 72 72 ARG H H 1 8.932 0.030 . 1 . . . . . . . . 6331 1 865 . 1 1 72 72 ARG CA C 13 52.608 0.400 . 1 . . . . . . . . 6331 1 866 . 1 1 72 72 ARG HA H 1 4.890 0.030 . 1 . . . . . . . . 6331 1 867 . 1 1 72 72 ARG CB C 13 32.644 0.400 . 1 . . . . . . . . 6331 1 868 . 1 1 72 72 ARG HB2 H 1 1.628 0.030 . 2 . . . . . . . . 6331 1 869 . 1 1 72 72 ARG HB3 H 1 1.484 0.030 . 2 . . . . . . . . 6331 1 870 . 1 1 72 72 ARG CG C 13 23.042 0.400 . 1 . . . . . . . . 6331 1 871 . 1 1 72 72 ARG HG2 H 1 1.286 0.030 . 1 . . . . . . . . 6331 1 872 . 1 1 72 72 ARG HG3 H 1 1.286 0.030 . 1 . . . . . . . . 6331 1 873 . 1 1 72 72 ARG CD C 13 41.743 0.400 . 1 . . . . . . . . 6331 1 874 . 1 1 72 72 ARG HD2 H 1 2.995 0.030 . 2 . . . . . . . . 6331 1 875 . 1 1 72 72 ARG HD3 H 1 2.895 0.030 . 2 . . . . . . . . 6331 1 876 . 1 1 72 72 ARG NE N 15 83.242 0.400 . 1 . . . . . . . . 6331 1 877 . 1 1 72 72 ARG HE H 1 6.815 0.030 . 1 . . . . . . . . 6331 1 878 . 1 1 72 72 ARG C C 13 171.549 0.400 . 1 . . . . . . . . 6331 1 879 . 1 1 73 73 LEU N N 15 120.962 0.400 . 1 . . . . . . . . 6331 1 880 . 1 1 73 73 LEU H H 1 9.032 0.030 . 1 . . . . . . . . 6331 1 881 . 1 1 73 73 LEU CA C 13 53.660 0.400 . 1 . . . . . . . . 6331 1 882 . 1 1 73 73 LEU HA H 1 4.764 0.030 . 1 . . . . . . . . 6331 1 883 . 1 1 73 73 LEU CB C 13 39.191 0.400 . 1 . . . . . . . . 6331 1 884 . 1 1 73 73 LEU HB2 H 1 1.668 0.030 . 2 . . . . . . . . 6331 1 885 . 1 1 73 73 LEU HB3 H 1 1.521 0.030 . 2 . . . . . . . . 6331 1 886 . 1 1 73 73 LEU CG C 13 24.708 0.400 . 1 . . . . . . . . 6331 1 887 . 1 1 73 73 LEU HG H 1 0.656 0.030 . 1 . . . . . . . . 6331 1 888 . 1 1 73 73 LEU HD11 H 1 0.796 0.030 . 1 . . . . . . . . 6331 1 889 . 1 1 73 73 LEU HD12 H 1 0.796 0.030 . 1 . . . . . . . . 6331 1 890 . 1 1 73 73 LEU HD13 H 1 0.796 0.030 . 1 . . . . . . . . 6331 1 891 . 1 1 73 73 LEU HD21 H 1 0.796 0.030 . 1 . . . . . . . . 6331 1 892 . 1 1 73 73 LEU HD22 H 1 0.796 0.030 . 1 . . . . . . . . 6331 1 893 . 1 1 73 73 LEU HD23 H 1 0.796 0.030 . 1 . . . . . . . . 6331 1 894 . 1 1 73 73 LEU CD1 C 13 22.925 0.400 . 1 . . . . . . . . 6331 1 895 . 1 1 73 73 LEU C C 13 173.841 0.400 . 1 . . . . . . . . 6331 1 896 . 1 1 74 74 GLU N N 15 117.494 0.400 . 1 . . . . . . . . 6331 1 897 . 1 1 74 74 GLU H H 1 8.075 0.030 . 1 . . . . . . . . 6331 1 898 . 1 1 74 74 GLU CA C 13 53.690 0.400 . 1 . . . . . . . . 6331 1 899 . 1 1 74 74 GLU HA H 1 4.402 0.030 . 1 . . . . . . . . 6331 1 900 . 1 1 74 74 GLU CB C 13 29.356 0.400 . 1 . . . . . . . . 6331 1 901 . 1 1 74 74 GLU HB2 H 1 2.154 0.030 . 2 . . . . . . . . 6331 1 902 . 1 1 74 74 GLU HB3 H 1 1.972 0.030 . 2 . . . . . . . . 6331 1 903 . 1 1 74 74 GLU CG C 13 34.428 0.400 . 1 . . . . . . . . 6331 1 904 . 1 1 74 74 GLU HG2 H 1 2.209 0.030 . 1 . . . . . . . . 6331 1 905 . 1 1 74 74 GLU HG3 H 1 2.209 0.030 . 1 . . . . . . . . 6331 1 906 . 1 1 74 74 GLU C C 13 173.065 0.400 . 1 . . . . . . . . 6331 1 907 . 1 1 75 75 GLY N N 15 111.794 0.400 . 1 . . . . . . . . 6331 1 908 . 1 1 75 75 GLY H H 1 8.365 0.030 . 1 . . . . . . . . 6331 1 909 . 1 1 75 75 GLY CA C 13 42.948 0.400 . 1 . . . . . . . . 6331 1 910 . 1 1 75 75 GLY HA2 H 1 4.057 0.030 . 2 . . . . . . . . 6331 1 911 . 1 1 75 75 GLY HA3 H 1 3.825 0.030 . 2 . . . . . . . . 6331 1 912 . 1 1 75 75 GLY C C 13 171.378 0.400 . 1 . . . . . . . . 6331 1 913 . 1 1 76 76 GLU N N 15 125.020 0.400 . 1 . . . . . . . . 6331 1 914 . 1 1 76 76 GLU H H 1 8.571 0.030 . 1 . . . . . . . . 6331 1 915 . 1 1 76 76 GLU CA C 13 54.587 0.400 . 1 . . . . . . . . 6331 1 916 . 1 1 76 76 GLU HA H 1 3.896 0.030 . 1 . . . . . . . . 6331 1 917 . 1 1 76 76 GLU CB C 13 28.053 0.400 . 1 . . . . . . . . 6331 1 918 . 1 1 76 76 GLU HB2 H 1 1.653 0.030 . 1 . . . . . . . . 6331 1 919 . 1 1 76 76 GLU HB3 H 1 1.653 0.030 . 1 . . . . . . . . 6331 1 920 . 1 1 76 76 GLU CG C 13 33.791 0.400 . 1 . . . . . . . . 6331 1 921 . 1 1 76 76 GLU HG2 H 1 2.023 0.030 . 2 . . . . . . . . 6331 1 922 . 1 1 76 76 GLU HG3 H 1 1.973 0.030 . 2 . . . . . . . . 6331 1 923 . 1 1 76 76 GLU C C 13 172.978 0.400 . 1 . . . . . . . . 6331 1 924 . 1 1 77 77 GLY N N 15 105.669 0.400 . 1 . . . . . . . . 6331 1 925 . 1 1 77 77 GLY H H 1 8.064 0.030 . 1 . . . . . . . . 6331 1 926 . 1 1 77 77 GLY CA C 13 42.077 0.400 . 1 . . . . . . . . 6331 1 927 . 1 1 77 77 GLY HA2 H 1 4.825 0.030 . 2 . . . . . . . . 6331 1 928 . 1 1 77 77 GLY HA3 H 1 3.089 0.030 . 2 . . . . . . . . 6331 1 929 . 1 1 77 77 GLY C C 13 170.585 0.400 . 1 . . . . . . . . 6331 1 930 . 1 1 78 78 PHE N N 15 117.754 0.400 . 1 . . . . . . . . 6331 1 931 . 1 1 78 78 PHE H H 1 9.089 0.030 . 1 . . . . . . . . 6331 1 932 . 1 1 78 78 PHE CA C 13 53.632 0.400 . 1 . . . . . . . . 6331 1 933 . 1 1 78 78 PHE HA H 1 4.891 0.030 . 1 . . . . . . . . 6331 1 934 . 1 1 78 78 PHE CB C 13 41.280 0.400 . 1 . . . . . . . . 6331 1 935 . 1 1 78 78 PHE HB2 H 1 3.027 0.030 . 2 . . . . . . . . 6331 1 936 . 1 1 78 78 PHE HB3 H 1 2.741 0.030 . 2 . . . . . . . . 6331 1 937 . 1 1 78 78 PHE CD1 C 13 129.135 0.400 . 1 . . . . . . . . 6331 1 938 . 1 1 78 78 PHE HD1 H 1 7.173 0.030 . 1 . . . . . . . . 6331 1 939 . 1 1 78 78 PHE CE1 C 13 129.175 0.400 . 1 . . . . . . . . 6331 1 940 . 1 1 78 78 PHE HE1 H 1 6.909 0.030 . 1 . . . . . . . . 6331 1 941 . 1 1 78 78 PHE CZ C 13 127.439 0.400 . 1 . . . . . . . . 6331 1 942 . 1 1 78 78 PHE HZ H 1 7.815 0.030 . 1 . . . . . . . . 6331 1 943 . 1 1 78 78 PHE HE2 H 1 6.909 0.030 . 1 . . . . . . . . 6331 1 944 . 1 1 78 78 PHE HD2 H 1 7.173 0.030 . 1 . . . . . . . . 6331 1 945 . 1 1 78 78 PHE C C 13 173.361 0.400 . 1 . . . . . . . . 6331 1 946 . 1 1 79 79 PRO CD C 13 48.733 0.400 . 1 . . . . . . . . 6331 1 947 . 1 1 79 79 PRO CA C 13 62.155 0.400 . 1 . . . . . . . . 6331 1 948 . 1 1 79 79 PRO HA H 1 4.753 0.030 . 1 . . . . . . . . 6331 1 949 . 1 1 79 79 PRO CB C 13 29.927 0.400 . 1 . . . . . . . . 6331 1 950 . 1 1 79 79 PRO HB2 H 1 2.434 0.030 . 2 . . . . . . . . 6331 1 951 . 1 1 79 79 PRO HB3 H 1 2.132 0.030 . 2 . . . . . . . . 6331 1 952 . 1 1 79 79 PRO CG C 13 25.042 0.400 . 1 . . . . . . . . 6331 1 953 . 1 1 79 79 PRO HG2 H 1 2.074 0.030 . 1 . . . . . . . . 6331 1 954 . 1 1 79 79 PRO HG3 H 1 2.074 0.030 . 1 . . . . . . . . 6331 1 955 . 1 1 79 79 PRO HD2 H 1 3.925 0.030 . 2 . . . . . . . . 6331 1 956 . 1 1 79 79 PRO HD3 H 1 3.873 0.030 . 2 . . . . . . . . 6331 1 957 . 1 1 79 79 PRO C C 13 172.720 0.400 . 1 . . . . . . . . 6331 1 958 . 1 1 80 80 SER N N 15 110.087 0.400 . 1 . . . . . . . . 6331 1 959 . 1 1 80 80 SER H H 1 7.300 0.030 . 1 . . . . . . . . 6331 1 960 . 1 1 80 80 SER CA C 13 53.769 0.400 . 1 . . . . . . . . 6331 1 961 . 1 1 80 80 SER HA H 1 4.807 0.030 . 1 . . . . . . . . 6331 1 962 . 1 1 80 80 SER CB C 13 64.536 0.400 . 1 . . . . . . . . 6331 1 963 . 1 1 80 80 SER HB2 H 1 4.056 0.030 . 2 . . . . . . . . 6331 1 964 . 1 1 80 80 SER HB3 H 1 3.911 0.030 . 2 . . . . . . . . 6331 1 965 . 1 1 80 80 SER C C 13 170.679 0.400 . 1 . . . . . . . . 6331 1 966 . 1 1 81 81 ILE N N 15 121.093 0.400 . 1 . . . . . . . . 6331 1 967 . 1 1 81 81 ILE H H 1 9.298 0.030 . 1 . . . . . . . . 6331 1 968 . 1 1 81 81 ILE CA C 13 64.078 0.400 . 1 . . . . . . . . 6331 1 969 . 1 1 81 81 ILE HA H 1 3.628 0.030 . 1 . . . . . . . . 6331 1 970 . 1 1 81 81 ILE CB C 13 32.676 0.400 . 1 . . . . . . . . 6331 1 971 . 1 1 81 81 ILE HB H 1 1.627 0.030 . 1 . . . . . . . . 6331 1 972 . 1 1 81 81 ILE HG21 H 1 0.738 0.030 . 1 . . . . . . . . 6331 1 973 . 1 1 81 81 ILE HG22 H 1 0.738 0.030 . 1 . . . . . . . . 6331 1 974 . 1 1 81 81 ILE HG23 H 1 0.738 0.030 . 1 . . . . . . . . 6331 1 975 . 1 1 81 81 ILE CG2 C 13 15.718 0.400 . 1 . . . . . . . . 6331 1 976 . 1 1 81 81 ILE CG1 C 13 28.355 0.400 . 1 . . . . . . . . 6331 1 977 . 1 1 81 81 ILE HG12 H 1 0.432 0.030 . 2 . . . . . . . . 6331 1 978 . 1 1 81 81 ILE HG13 H 1 0.159 0.030 . 2 . . . . . . . . 6331 1 979 . 1 1 81 81 ILE HD11 H 1 0.233 0.030 . 1 . . . . . . . . 6331 1 980 . 1 1 81 81 ILE HD12 H 1 0.233 0.030 . 1 . . . . . . . . 6331 1 981 . 1 1 81 81 ILE HD13 H 1 0.233 0.030 . 1 . . . . . . . . 6331 1 982 . 1 1 81 81 ILE CD1 C 13 11.386 0.400 . 1 . . . . . . . . 6331 1 983 . 1 1 81 81 ILE C C 13 172.960 0.400 . 1 . . . . . . . . 6331 1 984 . 1 1 82 82 PRO CD C 13 47.227 0.400 . 1 . . . . . . . . 6331 1 985 . 1 1 82 82 PRO CA C 13 64.514 0.400 . 1 . . . . . . . . 6331 1 986 . 1 1 82 82 PRO HA H 1 4.398 0.030 . 1 . . . . . . . . 6331 1 987 . 1 1 82 82 PRO CB C 13 29.458 0.400 . 1 . . . . . . . . 6331 1 988 . 1 1 82 82 PRO HB2 H 1 2.440 0.030 . 2 . . . . . . . . 6331 1 989 . 1 1 82 82 PRO HB3 H 1 2.020 0.030 . 2 . . . . . . . . 6331 1 990 . 1 1 82 82 PRO CG C 13 26.850 0.400 . 1 . . . . . . . . 6331 1 991 . 1 1 82 82 PRO HG2 H 1 2.320 0.030 . 2 . . . . . . . . 6331 1 992 . 1 1 82 82 PRO HG3 H 1 1.638 0.030 . 2 . . . . . . . . 6331 1 993 . 1 1 82 82 PRO HD2 H 1 3.728 0.030 . 2 . . . . . . . . 6331 1 994 . 1 1 82 82 PRO HD3 H 1 3.559 0.030 . 2 . . . . . . . . 6331 1 995 . 1 1 82 82 PRO C C 13 175.912 0.400 . 1 . . . . . . . . 6331 1 996 . 1 1 83 83 LEU N N 15 116.397 0.400 . 1 . . . . . . . . 6331 1 997 . 1 1 83 83 LEU H H 1 7.460 0.030 . 1 . . . . . . . . 6331 1 998 . 1 1 83 83 LEU CA C 13 55.948 0.400 . 1 . . . . . . . . 6331 1 999 . 1 1 83 83 LEU HA H 1 3.917 0.030 . 1 . . . . . . . . 6331 1 1000 . 1 1 83 83 LEU CB C 13 39.871 0.400 . 1 . . . . . . . . 6331 1 1001 . 1 1 83 83 LEU HB2 H 1 1.849 0.030 . 2 . . . . . . . . 6331 1 1002 . 1 1 83 83 LEU HB3 H 1 1.426 0.030 . 2 . . . . . . . . 6331 1 1003 . 1 1 83 83 LEU CG C 13 23.861 0.400 . 1 . . . . . . . . 6331 1 1004 . 1 1 83 83 LEU HG H 1 1.035 0.030 . 1 . . . . . . . . 6331 1 1005 . 1 1 83 83 LEU HD11 H 1 0.892 0.030 . 2 . . . . . . . . 6331 1 1006 . 1 1 83 83 LEU HD12 H 1 0.892 0.030 . 2 . . . . . . . . 6331 1 1007 . 1 1 83 83 LEU HD13 H 1 0.892 0.030 . 2 . . . . . . . . 6331 1 1008 . 1 1 83 83 LEU HD21 H 1 1.447 0.030 . 2 . . . . . . . . 6331 1 1009 . 1 1 83 83 LEU HD22 H 1 1.447 0.030 . 2 . . . . . . . . 6331 1 1010 . 1 1 83 83 LEU HD23 H 1 1.447 0.030 . 2 . . . . . . . . 6331 1 1011 . 1 1 83 83 LEU CD1 C 13 20.988 0.400 . 1 . . . . . . . . 6331 1 1012 . 1 1 83 83 LEU CD2 C 13 25.655 0.400 . 1 . . . . . . . . 6331 1 1013 . 1 1 83 83 LEU C C 13 176.238 0.400 . 1 . . . . . . . . 6331 1 1014 . 1 1 84 84 LEU N N 15 122.718 0.400 . 1 . . . . . . . . 6331 1 1015 . 1 1 84 84 LEU H H 1 7.143 0.030 . 1 . . . . . . . . 6331 1 1016 . 1 1 84 84 LEU CA C 13 55.822 0.400 . 1 . . . . . . . . 6331 1 1017 . 1 1 84 84 LEU HA H 1 3.138 0.030 . 1 . . . . . . . . 6331 1 1018 . 1 1 84 84 LEU CB C 13 39.369 0.400 . 1 . . . . . . . . 6331 1 1019 . 1 1 84 84 LEU HB2 H 1 2.060 0.030 . 2 . . . . . . . . 6331 1 1020 . 1 1 84 84 LEU HB3 H 1 1.329 0.030 . 2 . . . . . . . . 6331 1 1021 . 1 1 84 84 LEU CG C 13 24.068 0.400 . 1 . . . . . . . . 6331 1 1022 . 1 1 84 84 LEU HG H 1 0.645 0.030 . 1 . . . . . . . . 6331 1 1023 . 1 1 84 84 LEU HD11 H 1 0.996 0.030 . 2 . . . . . . . . 6331 1 1024 . 1 1 84 84 LEU HD12 H 1 0.996 0.030 . 2 . . . . . . . . 6331 1 1025 . 1 1 84 84 LEU HD13 H 1 0.996 0.030 . 2 . . . . . . . . 6331 1 1026 . 1 1 84 84 LEU HD21 H 1 1.190 0.030 . 2 . . . . . . . . 6331 1 1027 . 1 1 84 84 LEU HD22 H 1 1.190 0.030 . 2 . . . . . . . . 6331 1 1028 . 1 1 84 84 LEU HD23 H 1 1.190 0.030 . 2 . . . . . . . . 6331 1 1029 . 1 1 84 84 LEU CD1 C 13 21.192 0.400 . 1 . . . . . . . . 6331 1 1030 . 1 1 84 84 LEU CD2 C 13 25.373 0.400 . 1 . . . . . . . . 6331 1 1031 . 1 1 84 84 LEU C C 13 174.663 0.400 . 1 . . . . . . . . 6331 1 1032 . 1 1 85 85 ILE N N 15 117.632 0.400 . 1 . . . . . . . . 6331 1 1033 . 1 1 85 85 ILE H H 1 8.113 0.030 . 1 . . . . . . . . 6331 1 1034 . 1 1 85 85 ILE CA C 13 59.403 0.400 . 1 . . . . . . . . 6331 1 1035 . 1 1 85 85 ILE HA H 1 3.010 0.030 . 1 . . . . . . . . 6331 1 1036 . 1 1 85 85 ILE CB C 13 32.533 0.400 . 1 . . . . . . . . 6331 1 1037 . 1 1 85 85 ILE HB H 1 1.529 0.030 . 1 . . . . . . . . 6331 1 1038 . 1 1 85 85 ILE HG21 H 1 -0.154 0.030 . 1 . . . . . . . . 6331 1 1039 . 1 1 85 85 ILE HG22 H 1 -0.154 0.030 . 1 . . . . . . . . 6331 1 1040 . 1 1 85 85 ILE HG23 H 1 -0.154 0.030 . 1 . . . . . . . . 6331 1 1041 . 1 1 85 85 ILE CG2 C 13 14.857 0.400 . 1 . . . . . . . . 6331 1 1042 . 1 1 85 85 ILE CG1 C 13 24.505 0.400 . 1 . . . . . . . . 6331 1 1043 . 1 1 85 85 ILE HG12 H 1 1.067 0.030 . 1 . . . . . . . . 6331 1 1044 . 1 1 85 85 ILE HG13 H 1 1.067 0.030 . 1 . . . . . . . . 6331 1 1045 . 1 1 85 85 ILE HD11 H 1 -0.068 0.030 . 1 . . . . . . . . 6331 1 1046 . 1 1 85 85 ILE HD12 H 1 -0.068 0.030 . 1 . . . . . . . . 6331 1 1047 . 1 1 85 85 ILE HD13 H 1 -0.068 0.030 . 1 . . . . . . . . 6331 1 1048 . 1 1 85 85 ILE CD1 C 13 6.637 0.400 . 1 . . . . . . . . 6331 1 1049 . 1 1 85 85 ILE C C 13 174.790 0.400 . 1 . . . . . . . . 6331 1 1050 . 1 1 86 86 ASP N N 15 117.377 0.400 . 1 . . . . . . . . 6331 1 1051 . 1 1 86 86 ASP H H 1 7.981 0.030 . 1 . . . . . . . . 6331 1 1052 . 1 1 86 86 ASP CA C 13 55.397 0.400 . 1 . . . . . . . . 6331 1 1053 . 1 1 86 86 ASP HA H 1 4.248 0.030 . 1 . . . . . . . . 6331 1 1054 . 1 1 86 86 ASP CB C 13 40.204 0.400 . 1 . . . . . . . . 6331 1 1055 . 1 1 86 86 ASP HB2 H 1 2.692 0.030 . 2 . . . . . . . . 6331 1 1056 . 1 1 86 86 ASP HB3 H 1 2.431 0.030 . 2 . . . . . . . . 6331 1 1057 . 1 1 86 86 ASP C C 13 176.506 0.400 . 1 . . . . . . . . 6331 1 1058 . 1 1 87 87 HIS N N 15 119.434 0.400 . 1 . . . . . . . . 6331 1 1059 . 1 1 87 87 HIS H H 1 7.572 0.030 . 1 . . . . . . . . 6331 1 1060 . 1 1 87 87 HIS CA C 13 57.849 0.400 . 1 . . . . . . . . 6331 1 1061 . 1 1 87 87 HIS HA H 1 4.086 0.030 . 1 . . . . . . . . 6331 1 1062 . 1 1 87 87 HIS CB C 13 28.086 0.400 . 1 . . . . . . . . 6331 1 1063 . 1 1 87 87 HIS HB2 H 1 2.623 0.030 . 2 . . . . . . . . 6331 1 1064 . 1 1 87 87 HIS HB3 H 1 2.754 0.030 . 2 . . . . . . . . 6331 1 1065 . 1 1 87 87 HIS CD2 C 13 117.906 0.400 . 1 . . . . . . . . 6331 1 1066 . 1 1 87 87 HIS CE1 C 13 136.593 0.400 . 1 . . . . . . . . 6331 1 1067 . 1 1 87 87 HIS HD2 H 1 6.527 0.030 . 1 . . . . . . . . 6331 1 1068 . 1 1 87 87 HIS HE1 H 1 7.815 0.030 . 1 . . . . . . . . 6331 1 1069 . 1 1 87 87 HIS C C 13 176.014 0.400 . 1 . . . . . . . . 6331 1 1070 . 1 1 88 88 LEU N N 15 121.544 0.400 . 1 . . . . . . . . 6331 1 1071 . 1 1 88 88 LEU H H 1 8.012 0.030 . 1 . . . . . . . . 6331 1 1072 . 1 1 88 88 LEU CA C 13 56.048 0.400 . 1 . . . . . . . . 6331 1 1073 . 1 1 88 88 LEU HA H 1 3.457 0.030 . 1 . . . . . . . . 6331 1 1074 . 1 1 88 88 LEU CB C 13 39.152 0.400 . 1 . . . . . . . . 6331 1 1075 . 1 1 88 88 LEU HB2 H 1 1.499 0.030 . 2 . . . . . . . . 6331 1 1076 . 1 1 88 88 LEU HB3 H 1 1.131 0.030 . 2 . . . . . . . . 6331 1 1077 . 1 1 88 88 LEU CG C 13 19.292 0.400 . 1 . . . . . . . . 6331 1 1078 . 1 1 88 88 LEU HG H 1 0.635 0.030 . 1 . . . . . . . . 6331 1 1079 . 1 1 88 88 LEU HD11 H 1 0.379 0.030 . 2 . . . . . . . . 6331 1 1080 . 1 1 88 88 LEU HD12 H 1 0.379 0.030 . 2 . . . . . . . . 6331 1 1081 . 1 1 88 88 LEU HD13 H 1 0.379 0.030 . 2 . . . . . . . . 6331 1 1082 . 1 1 88 88 LEU HD21 H 1 1.703 0.030 . 2 . . . . . . . . 6331 1 1083 . 1 1 88 88 LEU HD22 H 1 1.703 0.030 . 2 . . . . . . . . 6331 1 1084 . 1 1 88 88 LEU HD23 H 1 1.703 0.030 . 2 . . . . . . . . 6331 1 1085 . 1 1 88 88 LEU CD1 C 13 23.421 0.400 . 1 . . . . . . . . 6331 1 1086 . 1 1 88 88 LEU CD2 C 13 24.065 0.400 . 1 . . . . . . . . 6331 1 1087 . 1 1 88 88 LEU C C 13 178.049 0.400 . 1 . . . . . . . . 6331 1 1088 . 1 1 89 89 LEU N N 15 120.586 0.400 . 1 . . . . . . . . 6331 1 1089 . 1 1 89 89 LEU H H 1 8.584 0.030 . 1 . . . . . . . . 6331 1 1090 . 1 1 89 89 LEU CA C 13 55.510 0.400 . 1 . . . . . . . . 6331 1 1091 . 1 1 89 89 LEU HA H 1 3.749 0.030 . 1 . . . . . . . . 6331 1 1092 . 1 1 89 89 LEU CB C 13 40.553 0.400 . 1 . . . . . . . . 6331 1 1093 . 1 1 89 89 LEU HB2 H 1 1.579 0.030 . 2 . . . . . . . . 6331 1 1094 . 1 1 89 89 LEU HB3 H 1 1.320 0.030 . 2 . . . . . . . . 6331 1 1095 . 1 1 89 89 LEU CG C 13 24.541 0.400 . 1 . . . . . . . . 6331 1 1096 . 1 1 89 89 LEU HG H 1 1.320 0.030 . 1 . . . . . . . . 6331 1 1097 . 1 1 89 89 LEU HD11 H 1 0.753 0.030 . 2 . . . . . . . . 6331 1 1098 . 1 1 89 89 LEU HD12 H 1 0.753 0.030 . 2 . . . . . . . . 6331 1 1099 . 1 1 89 89 LEU HD13 H 1 0.753 0.030 . 2 . . . . . . . . 6331 1 1100 . 1 1 89 89 LEU HD21 H 1 0.693 0.030 . 2 . . . . . . . . 6331 1 1101 . 1 1 89 89 LEU HD22 H 1 0.693 0.030 . 2 . . . . . . . . 6331 1 1102 . 1 1 89 89 LEU HD23 H 1 0.693 0.030 . 2 . . . . . . . . 6331 1 1103 . 1 1 89 89 LEU CD1 C 13 22.387 0.400 . 1 . . . . . . . . 6331 1 1104 . 1 1 89 89 LEU CD2 C 13 22.040 0.400 . 1 . . . . . . . . 6331 1 1105 . 1 1 89 89 LEU C C 13 177.206 0.400 . 1 . . . . . . . . 6331 1 1106 . 1 1 90 90 SER N N 15 113.956 0.400 . 1 . . . . . . . . 6331 1 1107 . 1 1 90 90 SER H H 1 8.351 0.030 . 1 . . . . . . . . 6331 1 1108 . 1 1 90 90 SER CA C 13 59.381 0.400 . 1 . . . . . . . . 6331 1 1109 . 1 1 90 90 SER HA H 1 4.077 0.030 . 1 . . . . . . . . 6331 1 1110 . 1 1 90 90 SER CB C 13 60.930 0.400 . 1 . . . . . . . . 6331 1 1111 . 1 1 90 90 SER HB2 H 1 3.857 0.030 . 1 . . . . . . . . 6331 1 1112 . 1 1 90 90 SER HB3 H 1 3.857 0.030 . 1 . . . . . . . . 6331 1 1113 . 1 1 90 90 SER C C 13 174.445 0.400 . 1 . . . . . . . . 6331 1 1114 . 1 1 91 91 THR N N 15 108.774 0.400 . 1 . . . . . . . . 6331 1 1115 . 1 1 91 91 THR H H 1 7.662 0.030 . 1 . . . . . . . . 6331 1 1116 . 1 1 91 91 THR CA C 13 60.681 0.400 . 1 . . . . . . . . 6331 1 1117 . 1 1 91 91 THR HA H 1 4.110 0.030 . 1 . . . . . . . . 6331 1 1118 . 1 1 91 91 THR CB C 13 68.429 0.400 . 1 . . . . . . . . 6331 1 1119 . 1 1 91 91 THR HB H 1 4.021 0.030 . 1 . . . . . . . . 6331 1 1120 . 1 1 91 91 THR HG21 H 1 0.946 0.030 . 1 . . . . . . . . 6331 1 1121 . 1 1 91 91 THR HG22 H 1 0.946 0.030 . 1 . . . . . . . . 6331 1 1122 . 1 1 91 91 THR HG23 H 1 0.946 0.030 . 1 . . . . . . . . 6331 1 1123 . 1 1 91 91 THR CG2 C 13 18.813 0.400 . 1 . . . . . . . . 6331 1 1124 . 1 1 91 91 THR C C 13 173.496 0.400 . 1 . . . . . . . . 6331 1 1125 . 1 1 92 92 GLN N N 15 114.805 0.400 . 1 . . . . . . . . 6331 1 1126 . 1 1 92 92 GLN H H 1 7.394 0.030 . 1 . . . . . . . . 6331 1 1127 . 1 1 92 92 GLN CA C 13 54.592 0.400 . 1 . . . . . . . . 6331 1 1128 . 1 1 92 92 GLN HA H 1 3.704 0.030 . 1 . . . . . . . . 6331 1 1129 . 1 1 92 92 GLN CB C 13 24.179 0.400 . 1 . . . . . . . . 6331 1 1130 . 1 1 92 92 GLN HB2 H 1 2.192 0.030 . 2 . . . . . . . . 6331 1 1131 . 1 1 92 92 GLN HB3 H 1 2.088 0.030 . 2 . . . . . . . . 6331 1 1132 . 1 1 92 92 GLN CG C 13 32.210 0.400 . 1 . . . . . . . . 6331 1 1133 . 1 1 92 92 GLN HG2 H 1 2.150 0.030 . 1 . . . . . . . . 6331 1 1134 . 1 1 92 92 GLN HG3 H 1 2.150 0.030 . 1 . . . . . . . . 6331 1 1135 . 1 1 92 92 GLN NE2 N 15 113.729 0.400 . 1 . . . . . . . . 6331 1 1136 . 1 1 92 92 GLN HE21 H 1 7.222 0.030 . 2 . . . . . . . . 6331 1 1137 . 1 1 92 92 GLN HE22 H 1 7.772 0.030 . 2 . . . . . . . . 6331 1 1138 . 1 1 92 92 GLN C C 13 171.339 0.400 . 1 . . . . . . . . 6331 1 1139 . 1 1 93 93 GLN N N 15 116.806 0.400 . 1 . . . . . . . . 6331 1 1140 . 1 1 93 93 GLN H H 1 6.971 0.030 . 1 . . . . . . . . 6331 1 1141 . 1 1 93 93 GLN CA C 13 51.159 0.400 . 1 . . . . . . . . 6331 1 1142 . 1 1 93 93 GLN HA H 1 4.239 0.030 . 1 . . . . . . . . 6331 1 1143 . 1 1 93 93 GLN CB C 13 27.452 0.400 . 1 . . . . . . . . 6331 1 1144 . 1 1 93 93 GLN HB2 H 1 1.687 0.030 . 1 . . . . . . . . 6331 1 1145 . 1 1 93 93 GLN HB3 H 1 1.687 0.030 . 1 . . . . . . . . 6331 1 1146 . 1 1 93 93 GLN CG C 13 31.309 0.400 . 1 . . . . . . . . 6331 1 1147 . 1 1 93 93 GLN HG2 H 1 2.208 0.030 . 2 . . . . . . . . 6331 1 1148 . 1 1 93 93 GLN HG3 H 1 2.148 0.030 . 2 . . . . . . . . 6331 1 1149 . 1 1 93 93 GLN NE2 N 15 111.649 0.400 . 1 . . . . . . . . 6331 1 1150 . 1 1 93 93 GLN HE21 H 1 6.941 0.030 . 2 . . . . . . . . 6331 1 1151 . 1 1 93 93 GLN HE22 H 1 7.290 0.030 . 2 . . . . . . . . 6331 1 1152 . 1 1 93 93 GLN C C 13 170.821 0.400 . 1 . . . . . . . . 6331 1 1153 . 1 1 94 94 PRO CD C 13 47.650 0.400 . 1 . . . . . . . . 6331 1 1154 . 1 1 94 94 PRO CA C 13 59.134 0.400 . 1 . . . . . . . . 6331 1 1155 . 1 1 94 94 PRO HA H 1 4.293 0.030 . 1 . . . . . . . . 6331 1 1156 . 1 1 94 94 PRO CB C 13 29.545 0.400 . 1 . . . . . . . . 6331 1 1157 . 1 1 94 94 PRO HB2 H 1 1.551 0.030 . 2 . . . . . . . . 6331 1 1158 . 1 1 94 94 PRO HB3 H 1 1.464 0.030 . 2 . . . . . . . . 6331 1 1159 . 1 1 94 94 PRO CG C 13 25.227 0.400 . 1 . . . . . . . . 6331 1 1160 . 1 1 94 94 PRO HG2 H 1 1.825 0.030 . 2 . . . . . . . . 6331 1 1161 . 1 1 94 94 PRO HG3 H 1 1.666 0.030 . 2 . . . . . . . . 6331 1 1162 . 1 1 94 94 PRO HD2 H 1 3.663 0.030 . 2 . . . . . . . . 6331 1 1163 . 1 1 94 94 PRO HD3 H 1 3.383 0.030 . 2 . . . . . . . . 6331 1 1164 . 1 1 94 94 PRO C C 13 176.088 0.400 . 1 . . . . . . . . 6331 1 1165 . 1 1 95 95 LEU N N 15 123.230 0.400 . 1 . . . . . . . . 6331 1 1166 . 1 1 95 95 LEU H H 1 8.848 0.030 . 1 . . . . . . . . 6331 1 1167 . 1 1 95 95 LEU CA C 13 56.076 0.400 . 1 . . . . . . . . 6331 1 1168 . 1 1 95 95 LEU HA H 1 3.298 0.030 . 1 . . . . . . . . 6331 1 1169 . 1 1 95 95 LEU CB C 13 39.557 0.400 . 1 . . . . . . . . 6331 1 1170 . 1 1 95 95 LEU HB2 H 1 0.633 0.030 . 2 . . . . . . . . 6331 1 1171 . 1 1 95 95 LEU HB3 H 1 0.547 0.030 . 2 . . . . . . . . 6331 1 1172 . 1 1 95 95 LEU CG C 13 25.429 0.400 . 1 . . . . . . . . 6331 1 1173 . 1 1 95 95 LEU HG H 1 1.031 0.030 . 1 . . . . . . . . 6331 1 1174 . 1 1 95 95 LEU HD11 H 1 0.014 0.030 . 2 . . . . . . . . 6331 1 1175 . 1 1 95 95 LEU HD12 H 1 0.014 0.030 . 2 . . . . . . . . 6331 1 1176 . 1 1 95 95 LEU HD13 H 1 0.014 0.030 . 2 . . . . . . . . 6331 1 1177 . 1 1 95 95 LEU HD21 H 1 -0.028 0.030 . 2 . . . . . . . . 6331 1 1178 . 1 1 95 95 LEU HD22 H 1 -0.028 0.030 . 2 . . . . . . . . 6331 1 1179 . 1 1 95 95 LEU HD23 H 1 -0.028 0.030 . 2 . . . . . . . . 6331 1 1180 . 1 1 95 95 LEU CD1 C 13 22.554 0.400 . 1 . . . . . . . . 6331 1 1181 . 1 1 95 95 LEU CD2 C 13 22.610 0.400 . 1 . . . . . . . . 6331 1 1182 . 1 1 95 95 LEU C C 13 175.466 0.400 . 1 . . . . . . . . 6331 1 1183 . 1 1 96 96 THR N N 15 98.303 0.400 . 1 . . . . . . . . 6331 1 1184 . 1 1 96 96 THR H H 1 6.474 0.030 . 1 . . . . . . . . 6331 1 1185 . 1 1 96 96 THR CA C 13 55.838 0.400 . 1 . . . . . . . . 6331 1 1186 . 1 1 96 96 THR HA H 1 4.298 0.030 . 1 . . . . . . . . 6331 1 1187 . 1 1 96 96 THR CB C 13 70.302 0.400 . 1 . . . . . . . . 6331 1 1188 . 1 1 96 96 THR HB H 1 4.457 0.030 . 1 . . . . . . . . 6331 1 1189 . 1 1 96 96 THR HG21 H 1 1.075 0.030 . 1 . . . . . . . . 6331 1 1190 . 1 1 96 96 THR HG22 H 1 1.075 0.030 . 1 . . . . . . . . 6331 1 1191 . 1 1 96 96 THR HG23 H 1 1.075 0.030 . 1 . . . . . . . . 6331 1 1192 . 1 1 96 96 THR CG2 C 13 20.137 0.400 . 1 . . . . . . . . 6331 1 1193 . 1 1 96 96 THR C C 13 172.145 0.400 . 1 . . . . . . . . 6331 1 1194 . 1 1 97 97 LYS N N 15 124.373 0.400 . 1 . . . . . . . . 6331 1 1195 . 1 1 97 97 LYS H H 1 9.408 0.030 . 1 . . . . . . . . 6331 1 1196 . 1 1 97 97 LYS CA C 13 57.004 0.400 . 1 . . . . . . . . 6331 1 1197 . 1 1 97 97 LYS HA H 1 3.813 0.030 . 1 . . . . . . . . 6331 1 1198 . 1 1 97 97 LYS CB C 13 29.748 0.400 . 1 . . . . . . . . 6331 1 1199 . 1 1 97 97 LYS HB2 H 1 1.767 0.030 . 1 . . . . . . . . 6331 1 1200 . 1 1 97 97 LYS HB3 H 1 1.767 0.030 . 1 . . . . . . . . 6331 1 1201 . 1 1 97 97 LYS CG C 13 26.707 0.400 . 1 . . . . . . . . 6331 1 1202 . 1 1 97 97 LYS HG2 H 1 1.606 0.030 . 1 . . . . . . . . 6331 1 1203 . 1 1 97 97 LYS HG3 H 1 1.606 0.030 . 1 . . . . . . . . 6331 1 1204 . 1 1 97 97 LYS CD C 13 22.845 0.400 . 1 . . . . . . . . 6331 1 1205 . 1 1 97 97 LYS HD2 H 1 1.447 0.030 . 2 . . . . . . . . 6331 1 1206 . 1 1 97 97 LYS HD3 H 1 1.354 0.030 . 2 . . . . . . . . 6331 1 1207 . 1 1 97 97 LYS CE C 13 39.701 0.400 . 1 . . . . . . . . 6331 1 1208 . 1 1 97 97 LYS HE2 H 1 2.915 0.030 . 1 . . . . . . . . 6331 1 1209 . 1 1 97 97 LYS HE3 H 1 2.915 0.030 . 1 . . . . . . . . 6331 1 1210 . 1 1 97 97 LYS C C 13 177.034 0.400 . 1 . . . . . . . . 6331 1 1211 . 1 1 98 98 LYS N N 15 115.642 0.400 . 1 . . . . . . . . 6331 1 1212 . 1 1 98 98 LYS H H 1 8.530 0.030 . 1 . . . . . . . . 6331 1 1213 . 1 1 98 98 LYS CA C 13 55.788 0.400 . 1 . . . . . . . . 6331 1 1214 . 1 1 98 98 LYS HA H 1 4.007 0.030 . 1 . . . . . . . . 6331 1 1215 . 1 1 98 98 LYS CB C 13 30.590 0.400 . 1 . . . . . . . . 6331 1 1216 . 1 1 98 98 LYS HB2 H 1 1.712 0.030 . 1 . . . . . . . . 6331 1 1217 . 1 1 98 98 LYS HB3 H 1 1.712 0.030 . 1 . . . . . . . . 6331 1 1218 . 1 1 98 98 LYS CG C 13 26.763 0.400 . 1 . . . . . . . . 6331 1 1219 . 1 1 98 98 LYS HG2 H 1 1.622 0.030 . 1 . . . . . . . . 6331 1 1220 . 1 1 98 98 LYS HG3 H 1 1.622 0.030 . 1 . . . . . . . . 6331 1 1221 . 1 1 98 98 LYS CD C 13 22.819 0.400 . 1 . . . . . . . . 6331 1 1222 . 1 1 98 98 LYS HD2 H 1 1.368 0.030 . 1 . . . . . . . . 6331 1 1223 . 1 1 98 98 LYS HD3 H 1 1.368 0.030 . 1 . . . . . . . . 6331 1 1224 . 1 1 98 98 LYS CE C 13 39.736 0.400 . 1 . . . . . . . . 6331 1 1225 . 1 1 98 98 LYS HE2 H 1 2.929 0.030 . 1 . . . . . . . . 6331 1 1226 . 1 1 98 98 LYS HE3 H 1 2.929 0.030 . 1 . . . . . . . . 6331 1 1227 . 1 1 98 98 LYS C C 13 175.481 0.400 . 1 . . . . . . . . 6331 1 1228 . 1 1 99 99 SER N N 15 112.361 0.400 . 1 . . . . . . . . 6331 1 1229 . 1 1 99 99 SER H H 1 7.608 0.030 . 1 . . . . . . . . 6331 1 1230 . 1 1 99 99 SER CA C 13 57.857 0.400 . 1 . . . . . . . . 6331 1 1231 . 1 1 99 99 SER HA H 1 4.234 0.030 . 1 . . . . . . . . 6331 1 1232 . 1 1 99 99 SER CB C 13 61.565 0.400 . 1 . . . . . . . . 6331 1 1233 . 1 1 99 99 SER HB2 H 1 3.798 0.030 . 1 . . . . . . . . 6331 1 1234 . 1 1 99 99 SER HB3 H 1 3.798 0.030 . 1 . . . . . . . . 6331 1 1235 . 1 1 99 99 SER HG H 1 5.100 0.030 . 1 . . . . . . . . 6331 1 1236 . 1 1 99 99 SER C C 13 173.669 0.400 . 1 . . . . . . . . 6331 1 1237 . 1 1 100 100 GLY N N 15 109.595 0.400 . 1 . . . . . . . . 6331 1 1238 . 1 1 100 100 GLY H H 1 7.653 0.030 . 1 . . . . . . . . 6331 1 1239 . 1 1 100 100 GLY CA C 13 43.820 0.400 . 1 . . . . . . . . 6331 1 1240 . 1 1 100 100 GLY HA2 H 1 3.883 0.030 . 2 . . . . . . . . 6331 1 1241 . 1 1 100 100 GLY HA3 H 1 3.543 0.030 . 2 . . . . . . . . 6331 1 1242 . 1 1 100 100 GLY C C 13 169.570 0.400 . 1 . . . . . . . . 6331 1 1243 . 1 1 101 101 VAL N N 15 118.117 0.400 . 1 . . . . . . . . 6331 1 1244 . 1 1 101 101 VAL H H 1 6.552 0.030 . 1 . . . . . . . . 6331 1 1245 . 1 1 101 101 VAL CA C 13 60.695 0.400 . 1 . . . . . . . . 6331 1 1246 . 1 1 101 101 VAL HA H 1 0.972 0.030 . 1 . . . . . . . . 6331 1 1247 . 1 1 101 101 VAL CB C 13 28.929 0.400 . 1 . . . . . . . . 6331 1 1248 . 1 1 101 101 VAL HB H 1 1.092 0.030 . 1 . . . . . . . . 6331 1 1249 . 1 1 101 101 VAL HG11 H 1 0.288 0.030 . 2 . . . . . . . . 6331 1 1250 . 1 1 101 101 VAL HG12 H 1 0.288 0.030 . 2 . . . . . . . . 6331 1 1251 . 1 1 101 101 VAL HG13 H 1 0.288 0.030 . 2 . . . . . . . . 6331 1 1252 . 1 1 101 101 VAL HG21 H 1 0.257 0.030 . 2 . . . . . . . . 6331 1 1253 . 1 1 101 101 VAL HG22 H 1 0.257 0.030 . 2 . . . . . . . . 6331 1 1254 . 1 1 101 101 VAL HG23 H 1 0.257 0.030 . 2 . . . . . . . . 6331 1 1255 . 1 1 101 101 VAL CG1 C 13 19.121 0.400 . 1 . . . . . . . . 6331 1 1256 . 1 1 101 101 VAL CG2 C 13 20.153 0.400 . 1 . . . . . . . . 6331 1 1257 . 1 1 101 101 VAL C C 13 170.538 0.400 . 1 . . . . . . . . 6331 1 1258 . 1 1 102 102 VAL CA C 13 57.934 0.400 . 1 . . . . . . . . 6331 1 1259 . 1 1 102 102 VAL HA H 1 3.691 0.030 . 1 . . . . . . . . 6331 1 1260 . 1 1 102 102 VAL CB C 13 33.282 0.400 . 1 . . . . . . . . 6331 1 1261 . 1 1 102 102 VAL HB H 1 1.549 0.030 . 1 . . . . . . . . 6331 1 1262 . 1 1 102 102 VAL HG11 H 1 0.478 0.030 . 2 . . . . . . . . 6331 1 1263 . 1 1 102 102 VAL HG12 H 1 0.478 0.030 . 2 . . . . . . . . 6331 1 1264 . 1 1 102 102 VAL HG13 H 1 0.478 0.030 . 2 . . . . . . . . 6331 1 1265 . 1 1 102 102 VAL HG21 H 1 0.482 0.030 . 2 . . . . . . . . 6331 1 1266 . 1 1 102 102 VAL HG22 H 1 0.482 0.030 . 2 . . . . . . . . 6331 1 1267 . 1 1 102 102 VAL HG23 H 1 0.482 0.030 . 2 . . . . . . . . 6331 1 1268 . 1 1 102 102 VAL CG1 C 13 18.418 0.400 . 1 . . . . . . . . 6331 1 1269 . 1 1 102 102 VAL CG2 C 13 18.504 0.400 . 1 . . . . . . . . 6331 1 1270 . 1 1 102 102 VAL C C 13 172.191 0.400 . 1 . . . . . . . . 6331 1 1271 . 1 1 103 103 LEU N N 15 119.973 0.400 . 1 . . . . . . . . 6331 1 1272 . 1 1 103 103 LEU H H 1 8.184 0.030 . 1 . . . . . . . . 6331 1 1273 . 1 1 103 103 LEU CA C 13 52.448 0.400 . 1 . . . . . . . . 6331 1 1274 . 1 1 103 103 LEU HA H 1 3.901 0.030 . 1 . . . . . . . . 6331 1 1275 . 1 1 103 103 LEU CB C 13 39.152 0.400 . 1 . . . . . . . . 6331 1 1276 . 1 1 103 103 LEU HB2 H 1 1.043 0.030 . 2 . . . . . . . . 6331 1 1277 . 1 1 103 103 LEU HB3 H 1 0.824 0.030 . 2 . . . . . . . . 6331 1 1278 . 1 1 103 103 LEU CG C 13 20.236 0.400 . 1 . . . . . . . . 6331 1 1279 . 1 1 103 103 LEU HG H 1 0.096 0.030 . 1 . . . . . . . . 6331 1 1280 . 1 1 103 103 LEU HD11 H 1 1.313 0.030 . 2 . . . . . . . . 6331 1 1281 . 1 1 103 103 LEU HD12 H 1 1.313 0.030 . 2 . . . . . . . . 6331 1 1282 . 1 1 103 103 LEU HD13 H 1 1.313 0.030 . 2 . . . . . . . . 6331 1 1283 . 1 1 103 103 LEU HD21 H 1 -0.447 0.030 . 2 . . . . . . . . 6331 1 1284 . 1 1 103 103 LEU HD22 H 1 -0.447 0.030 . 2 . . . . . . . . 6331 1 1285 . 1 1 103 103 LEU HD23 H 1 -0.447 0.030 . 2 . . . . . . . . 6331 1 1286 . 1 1 103 103 LEU CD1 C 13 22.550 0.400 . 1 . . . . . . . . 6331 1 1287 . 1 1 103 103 LEU CD2 C 13 22.472 0.400 . 1 . . . . . . . . 6331 1 1288 . 1 1 103 103 LEU C C 13 173.841 0.400 . 1 . . . . . . . . 6331 1 1289 . 1 1 104 104 HIS N N 15 116.023 0.400 . 1 . . . . . . . . 6331 1 1290 . 1 1 104 104 HIS H H 1 9.393 0.030 . 1 . . . . . . . . 6331 1 1291 . 1 1 104 104 HIS CA C 13 54.273 0.400 . 1 . . . . . . . . 6331 1 1292 . 1 1 104 104 HIS HA H 1 4.968 0.030 . 1 . . . . . . . . 6331 1 1293 . 1 1 104 104 HIS CB C 13 30.982 0.400 . 1 . . . . . . . . 6331 1 1294 . 1 1 104 104 HIS HB2 H 1 3.309 0.030 . 2 . . . . . . . . 6331 1 1295 . 1 1 104 104 HIS HB3 H 1 3.181 0.030 . 2 . . . . . . . . 6331 1 1296 . 1 1 104 104 HIS CD2 C 13 119.063 0.400 . 1 . . . . . . . . 6331 1 1297 . 1 1 104 104 HIS CE1 C 13 135.730 0.400 . 1 . . . . . . . . 6331 1 1298 . 1 1 104 104 HIS HD2 H 1 7.147 0.030 . 1 . . . . . . . . 6331 1 1299 . 1 1 104 104 HIS HE1 H 1 8.002 0.030 . 1 . . . . . . . . 6331 1 1300 . 1 1 104 104 HIS C C 13 172.542 0.400 . 1 . . . . . . . . 6331 1 1301 . 1 1 105 105 ARG N N 15 119.886 0.400 . 1 . . . . . . . . 6331 1 1302 . 1 1 105 105 ARG H H 1 7.798 0.030 . 1 . . . . . . . . 6331 1 1303 . 1 1 105 105 ARG CA C 13 54.335 0.400 . 1 . . . . . . . . 6331 1 1304 . 1 1 105 105 ARG HA H 1 4.433 0.030 . 1 . . . . . . . . 6331 1 1305 . 1 1 105 105 ARG CB C 13 32.043 0.400 . 1 . . . . . . . . 6331 1 1306 . 1 1 105 105 ARG HB2 H 1 2.381 0.030 . 2 . . . . . . . . 6331 1 1307 . 1 1 105 105 ARG HB3 H 1 1.526 0.030 . 2 . . . . . . . . 6331 1 1308 . 1 1 105 105 ARG CG C 13 25.910 0.400 . 1 . . . . . . . . 6331 1 1309 . 1 1 105 105 ARG HG2 H 1 1.587 0.030 . 2 . . . . . . . . 6331 1 1310 . 1 1 105 105 ARG HG3 H 1 1.212 0.030 . 2 . . . . . . . . 6331 1 1311 . 1 1 105 105 ARG CD C 13 41.417 0.400 . 1 . . . . . . . . 6331 1 1312 . 1 1 105 105 ARG HD2 H 1 3.369 0.030 . 2 . . . . . . . . 6331 1 1313 . 1 1 105 105 ARG HD3 H 1 2.993 0.030 . 2 . . . . . . . . 6331 1 1314 . 1 1 105 105 ARG NE N 15 86.075 0.400 . 1 . . . . . . . . 6331 1 1315 . 1 1 105 105 ARG HE H 1 8.130 0.030 . 1 . . . . . . . . 6331 1 1316 . 1 1 105 105 ARG C C 13 170.100 0.400 . 1 . . . . . . . . 6331 1 1317 . 1 1 106 106 ALA N N 15 130.191 0.400 . 1 . . . . . . . . 6331 1 1318 . 1 1 106 106 ALA H H 1 8.503 0.030 . 1 . . . . . . . . 6331 1 1319 . 1 1 106 106 ALA CA C 13 48.249 0.400 . 1 . . . . . . . . 6331 1 1320 . 1 1 106 106 ALA HA H 1 2.782 0.030 . 1 . . . . . . . . 6331 1 1321 . 1 1 106 106 ALA HB1 H 1 1.070 0.030 . 1 . . . . . . . . 6331 1 1322 . 1 1 106 106 ALA HB2 H 1 1.070 0.030 . 1 . . . . . . . . 6331 1 1323 . 1 1 106 106 ALA HB3 H 1 1.070 0.030 . 1 . . . . . . . . 6331 1 1324 . 1 1 106 106 ALA CB C 13 17.948 0.400 . 1 . . . . . . . . 6331 1 1325 . 1 1 106 106 ALA C C 13 174.401 0.400 . 1 . . . . . . . . 6331 1 1326 . 1 1 107 107 VAL N N 15 126.579 0.400 . 1 . . . . . . . . 6331 1 1327 . 1 1 107 107 VAL H H 1 8.419 0.030 . 1 . . . . . . . . 6331 1 1328 . 1 1 107 107 VAL CA C 13 58.299 0.400 . 1 . . . . . . . . 6331 1 1329 . 1 1 107 107 VAL HA H 1 4.218 0.030 . 1 . . . . . . . . 6331 1 1330 . 1 1 107 107 VAL CB C 13 30.075 0.400 . 1 . . . . . . . . 6331 1 1331 . 1 1 107 107 VAL HB H 1 1.783 0.030 . 1 . . . . . . . . 6331 1 1332 . 1 1 107 107 VAL HG11 H 1 0.918 0.030 . 2 . . . . . . . . 6331 1 1333 . 1 1 107 107 VAL HG12 H 1 0.918 0.030 . 2 . . . . . . . . 6331 1 1334 . 1 1 107 107 VAL HG13 H 1 0.918 0.030 . 2 . . . . . . . . 6331 1 1335 . 1 1 107 107 VAL HG21 H 1 0.954 0.030 . 2 . . . . . . . . 6331 1 1336 . 1 1 107 107 VAL HG22 H 1 0.954 0.030 . 2 . . . . . . . . 6331 1 1337 . 1 1 107 107 VAL HG23 H 1 0.954 0.030 . 2 . . . . . . . . 6331 1 1338 . 1 1 107 107 VAL CG1 C 13 20.201 0.400 . 1 . . . . . . . . 6331 1 1339 . 1 1 107 107 VAL CG2 C 13 18.504 0.400 . 1 . . . . . . . . 6331 1 1340 . 1 1 107 107 VAL C C 13 172.259 0.400 . 1 . . . . . . . . 6331 1 1341 . 1 1 108 108 PRO CD C 13 48.747 0.400 . 1 . . . . . . . . 6331 1 1342 . 1 1 108 108 PRO CA C 13 59.840 0.400 . 1 . . . . . . . . 6331 1 1343 . 1 1 108 108 PRO HA H 1 4.536 0.030 . 1 . . . . . . . . 6331 1 1344 . 1 1 108 108 PRO CB C 13 30.537 0.400 . 1 . . . . . . . . 6331 1 1345 . 1 1 108 108 PRO HB2 H 1 2.115 0.030 . 2 . . . . . . . . 6331 1 1346 . 1 1 108 108 PRO HB3 H 1 1.945 0.030 . 2 . . . . . . . . 6331 1 1347 . 1 1 108 108 PRO CG C 13 24.763 0.400 . 1 . . . . . . . . 6331 1 1348 . 1 1 108 108 PRO HG2 H 1 2.010 0.030 . 2 . . . . . . . . 6331 1 1349 . 1 1 108 108 PRO HG3 H 1 1.913 0.030 . 2 . . . . . . . . 6331 1 1350 . 1 1 108 108 PRO HD2 H 1 3.986 0.030 . 2 . . . . . . . . 6331 1 1351 . 1 1 108 108 PRO HD3 H 1 3.727 0.030 . 2 . . . . . . . . 6331 1 1352 . 1 1 108 108 PRO C C 13 174.532 0.400 . 1 . . . . . . . . 6331 1 1353 . 1 1 109 109 SER N N 15 115.134 0.400 . 1 . . . . . . . . 6331 1 1354 . 1 1 109 109 SER H H 1 8.260 0.030 . 1 . . . . . . . . 6331 1 1355 . 1 1 109 109 SER CA C 13 55.439 0.400 . 1 . . . . . . . . 6331 1 1356 . 1 1 109 109 SER HA H 1 3.600 0.030 . 1 . . . . . . . . 6331 1 1357 . 1 1 109 109 SER CB C 13 61.482 0.400 . 1 . . . . . . . . 6331 1 1358 . 1 1 109 109 SER HB2 H 1 3.282 0.030 . 2 . . . . . . . . 6331 1 1359 . 1 1 109 109 SER HB3 H 1 2.716 0.030 . 2 . . . . . . . . 6331 1 1360 . 1 1 109 109 SER C C 13 172.547 0.400 . 1 . . . . . . . . 6331 1 1361 . 1 1 110 110 GLY N N 15 110.043 0.400 . 1 . . . . . . . . 6331 1 1362 . 1 1 110 110 GLY H H 1 8.115 0.030 . 1 . . . . . . . . 6331 1 1363 . 1 1 110 110 GLY CA C 13 42.418 0.400 . 1 . . . . . . . . 6331 1 1364 . 1 1 110 110 GLY HA2 H 1 4.065 0.030 . 2 . . . . . . . . 6331 1 1365 . 1 1 110 110 GLY HA3 H 1 3.944 0.030 . 2 . . . . . . . . 6331 1 1366 . 1 1 110 110 GLY C C 13 169.354 0.400 . 1 . . . . . . . . 6331 1 1367 . 1 1 111 111 PRO CD C 13 47.483 0.400 . 1 . . . . . . . . 6331 1 1368 . 1 1 111 111 PRO CA C 13 60.815 0.400 . 1 . . . . . . . . 6331 1 1369 . 1 1 111 111 PRO HA H 1 4.399 0.030 . 1 . . . . . . . . 6331 1 1370 . 1 1 111 111 PRO CB C 13 29.892 0.400 . 1 . . . . . . . . 6331 1 1371 . 1 1 111 111 PRO HB2 H 1 2.201 0.030 . 2 . . . . . . . . 6331 1 1372 . 1 1 111 111 PRO HB3 H 1 1.880 0.030 . 2 . . . . . . . . 6331 1 1373 . 1 1 111 111 PRO CG C 13 24.832 0.400 . 1 . . . . . . . . 6331 1 1374 . 1 1 111 111 PRO HG2 H 1 1.921 0.030 . 1 . . . . . . . . 6331 1 1375 . 1 1 111 111 PRO HG3 H 1 1.921 0.030 . 1 . . . . . . . . 6331 1 1376 . 1 1 111 111 PRO HD2 H 1 3.532 0.030 . 1 . . . . . . . . 6331 1 1377 . 1 1 111 111 PRO HD3 H 1 3.532 0.030 . 1 . . . . . . . . 6331 1 1378 . 1 1 111 111 PRO C C 13 175.049 0.400 . 1 . . . . . . . . 6331 1 1379 . 1 1 112 112 SER N N 15 116.076 0.400 . 1 . . . . . . . . 6331 1 1380 . 1 1 112 112 SER H H 1 8.411 0.030 . 1 . . . . . . . . 6331 1 1381 . 1 1 112 112 SER CA C 13 56.052 0.400 . 1 . . . . . . . . 6331 1 1382 . 1 1 112 112 SER HA H 1 4.416 0.030 . 1 . . . . . . . . 6331 1 1383 . 1 1 112 112 SER CB C 13 61.605 0.400 . 1 . . . . . . . . 6331 1 1384 . 1 1 112 112 SER HB2 H 1 3.830 0.030 . 1 . . . . . . . . 6331 1 1385 . 1 1 112 112 SER HB3 H 1 3.830 0.030 . 1 . . . . . . . . 6331 1 1386 . 1 1 112 112 SER C C 13 172.468 0.400 . 1 . . . . . . . . 6331 1 1387 . 1 1 113 113 SER N N 15 117.696 0.400 . 1 . . . . . . . . 6331 1 1388 . 1 1 113 113 SER H H 1 8.300 0.030 . 1 . . . . . . . . 6331 1 1389 . 1 1 113 113 SER CA C 13 56.077 0.400 . 1 . . . . . . . . 6331 1 1390 . 1 1 113 113 SER HA H 1 4.422 0.030 . 1 . . . . . . . . 6331 1 1391 . 1 1 113 113 SER CB C 13 61.839 0.400 . 1 . . . . . . . . 6331 1 1392 . 1 1 113 113 SER HB2 H 1 3.814 0.030 . 1 . . . . . . . . 6331 1 1393 . 1 1 113 113 SER HB3 H 1 3.814 0.030 . 1 . . . . . . . . 6331 1 1394 . 1 1 113 113 SER C C 13 171.598 0.400 . 1 . . . . . . . . 6331 1 1395 . 1 1 114 114 GLY N N 15 116.477 0.400 . 1 . . . . . . . . 6331 1 1396 . 1 1 114 114 GLY H H 1 7.972 0.030 . 1 . . . . . . . . 6331 1 1397 . 1 1 114 114 GLY CA C 13 43.843 0.400 . 1 . . . . . . . . 6331 1 1398 . 1 1 114 114 GLY HA2 H 1 3.723 0.030 . 2 . . . . . . . . 6331 1 1399 . 1 1 114 114 GLY HA3 H 1 3.684 0.030 . 2 . . . . . . . . 6331 1 1400 . 1 1 114 114 GLY C C 13 176.689 0.400 . 1 . . . . . . . . 6331 1 stop_ save_