data_17369 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17369 _Entry.Title ; Fyn SH2 bound form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-12-20 _Entry.Accession_date 2010-12-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'His tag 1-12. The SH2 domain from human p59fyn (residues149-248) corresponding to residues 13-112 in the construct.' _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 Radu Huculeci . I. . 17369 2 Lieven Buts . . . 17369 3 Tom Lenaerts . . . 17369 4 Nico 'van Nuland' . A.J. . 17369 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17369 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . MoRe . 17369 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Fyn . 17369 'SH2 domain' . 17369 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17369 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 472 17369 '15N chemical shifts' 112 17369 '1H chemical shifts' 732 17369 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-03-12 2010-12-10 update BMRB 'update entry citation' 17369 1 . . 2011-02-09 2010-12-10 original author 'original release' 17369 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17368 'MS2 (free form)' 17369 PDB 1AOT . 17369 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17369 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21298565 _Citation.Full_citation . _Citation.Title '1H, 13C and 15N backbone and side-chain chemical shift assignment of the Fyn SH2 domain and its complex with a phosphotyrosine peptide.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 181 _Citation.Page_last 184 _Citation.Year 2011 _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 Radu Huculeci . . . 17369 1 2 Lieven Buts . . . 17369 1 3 Tom Lenaerts . . . 17369 1 4 Nico 'van Nuland' . A.J. . 17369 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Fyn 17369 1 'Macromolecular Complex' 17369 1 NMR 17369 1 'SH2 domain' 17369 1 'Src kinase' 17369 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17369 _Assembly.ID 1 _Assembly.Name MS2 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 13248.1101 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'FynSH2 correct' 1 $FynSH2_correct A . yes native no no . . . 17369 1 2 'phosphotyrosine peptide' 2 $peptide B . no native no no . . . 17369 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FynSH2_correct _Entity.Sf_category entity _Entity.Sf_framecode FynSH2_correct _Entity.Entry_ID 17369 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FynSH2_correct _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NHKVHHHHHHMEWYFGKLGR KDAERQLLSFGNPRGTFLIR ESETTKGAYSLSIRDWDDMK GDHVKHYKIRKLDNGGYYIT TRAQFETLQQLVQHYSERAA GLCCRLVVPCHK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 13248.1101 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17368 . FynSH2free_correct . . . . . 100.00 112 100.00 100.00 1.62e-77 . . . . 17369 1 2 no BMRB 25081 . FynSH2_bound . . . . . 91.96 112 100.00 100.00 1.13e-70 . . . . 17369 1 3 no PDB 1AOT . "Nmr Structure Of The Fyn Sh2 Domain Complexed With A Phosphotyrosyl Peptide, Minimized Average Structure" . . . . . 90.18 106 97.03 97.03 2.19e-66 . . . . 17369 1 4 no PDB 1AOU . "Nmr Structure Of The Fyn Sh2 Domain Complexed With A Phosphotyrosyl Peptide, 22 Structures" . . . . . 90.18 106 97.03 97.03 2.19e-66 . . . . 17369 1 5 no PDB 1G83 . "Crystal Structure Of Fyn Sh3-Sh2" . . . . . 88.39 165 96.97 96.97 4.27e-64 . . . . 17369 1 6 no PDB 2MQI . "Human Fyn Sh2 Free State" . . . . . 89.29 100 100.00 100.00 6.12e-68 . . . . 17369 1 7 no PDB 2MRJ . "Structure Of Fyn Protein Sh2 Bound" . . . . . 89.29 100 100.00 100.00 6.12e-68 . . . . 17369 1 8 no PDB 2MRK . "Fyn Sh2 Domain In Complex With The Natural Inhibitory Phosphotyrosine Peptide" . . . . . 89.29 100 100.00 100.00 6.12e-68 . . . . 17369 1 9 no PDB 4U17 . "Swapped Dimer Of The Human Fyn-sh2 Domain" . . . . . 91.96 105 100.00 100.00 1.38e-70 . . . . 17369 1 10 no DBJ BAE33766 . "unnamed protein product [Mus musculus]" . . . . . 90.18 537 100.00 100.00 6.66e-65 . . . . 17369 1 11 no DBJ BAG70107 . "protein-tyrosine kinase fyn isoform a [Homo sapiens]" . . . . . 90.18 537 100.00 100.00 5.99e-65 . . . . 17369 1 12 no DBJ BAG70240 . "protein-tyrosine kinase fyn isoform a [Homo sapiens]" . . . . . 90.18 537 100.00 100.00 5.99e-65 . . . . 17369 1 13 no DBJ BAI46902 . "FYN oncogene related to SRC, FGR, YES [synthetic construct]" . . . . . 90.18 537 100.00 100.00 5.99e-65 . . . . 17369 1 14 no EMBL CAA36435 . "fyn [Xenopus laevis]" . . . . . 90.18 537 99.01 100.00 1.96e-64 . . . . 17369 1 15 no GB AAA36615 . "src-like tyrosine kinase (put.); putative [Homo sapiens]" . . . . . 90.18 537 99.01 100.00 1.86e-64 . . . . 17369 1 16 no GB AAA49719 . "c-fyn protein [Xenopus laevis]" . . . . . 90.18 537 99.01 100.00 1.96e-64 . . . . 17369 1 17 no GB AAA82942 . "proto-oncogene FYN [Rattus norvegicus]" . . . . . 90.18 537 100.00 100.00 6.80e-65 . . . . 17369 1 18 no GB AAC08285 . "c-syn protooncogene [Homo sapiens]" . . . . . 90.18 537 100.00 100.00 5.99e-65 . . . . 17369 1 19 no GB AAH32496 . "FYN oncogene related to SRC, FGR, YES [Homo sapiens]" . . . . . 75.89 482 100.00 100.00 1.45e-51 . . . . 17369 1 20 no REF NP_001071440 . "tyrosine-protein kinase Fyn [Bos taurus]" . . . . . 90.18 537 100.00 100.00 7.56e-65 . . . . 17369 1 21 no REF NP_001073675 . "tyrosine-protein kinase Fyn [Sus scrofa]" . . . . . 90.18 537 100.00 100.00 6.59e-65 . . . . 17369 1 22 no REF NP_001079077 . "tyrosine-protein kinase Fyn [Xenopus laevis]" . . . . . 90.18 537 99.01 100.00 1.96e-64 . . . . 17369 1 23 no REF NP_001080120 . "proto-oncogene tyrosine-protein kinase fyn [Xenopus laevis]" . . . . . 90.18 537 98.02 99.01 8.57e-64 . . . . 17369 1 24 no REF NP_001116365 . "tyrosine-protein kinase Fyn isoform a [Mus musculus]" . . . . . 90.18 537 100.00 100.00 6.66e-65 . . . . 17369 1 25 no SP A0JNB0 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" . . . . . 90.18 537 100.00 100.00 7.56e-65 . . . . 17369 1 26 no SP A1Y2K1 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" . . . . . 90.18 537 100.00 100.00 6.59e-65 . . . . 17369 1 27 no SP P06241 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene Syn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=" . . . . . 90.18 537 100.00 100.00 5.99e-65 . . . . 17369 1 28 no SP P13406 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" . . . . . 90.18 537 99.01 100.00 1.96e-64 . . . . 17369 1 29 no SP P39688 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" . . . . . 90.18 537 100.00 100.00 6.66e-65 . . . . 17369 1 30 no TPG DAA26259 . "TPA: proto-oncogene tyrosine-protein kinase Fyn [Bos taurus]" . . . . . 90.18 537 100.00 100.00 7.56e-65 . . . . 17369 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 . ASN . 17369 1 2 . HIS . 17369 1 3 . LYS . 17369 1 4 . VAL . 17369 1 5 . HIS . 17369 1 6 . HIS . 17369 1 7 . HIS . 17369 1 8 . HIS . 17369 1 9 . HIS . 17369 1 10 . HIS . 17369 1 11 . MET . 17369 1 12 . GLU . 17369 1 13 . TRP . 17369 1 14 . TYR . 17369 1 15 . PHE . 17369 1 16 . GLY . 17369 1 17 . LYS . 17369 1 18 . LEU . 17369 1 19 . GLY . 17369 1 20 . ARG . 17369 1 21 . LYS . 17369 1 22 . ASP . 17369 1 23 . ALA . 17369 1 24 . GLU . 17369 1 25 . ARG . 17369 1 26 . GLN . 17369 1 27 . LEU . 17369 1 28 . LEU . 17369 1 29 . SER . 17369 1 30 . PHE . 17369 1 31 . GLY . 17369 1 32 . ASN . 17369 1 33 . PRO . 17369 1 34 . ARG . 17369 1 35 . GLY . 17369 1 36 . THR . 17369 1 37 . PHE . 17369 1 38 . LEU . 17369 1 39 . ILE . 17369 1 40 . ARG . 17369 1 41 . GLU . 17369 1 42 . SER . 17369 1 43 . GLU . 17369 1 44 . THR . 17369 1 45 . THR . 17369 1 46 . LYS . 17369 1 47 . GLY . 17369 1 48 . ALA . 17369 1 49 . TYR . 17369 1 50 . SER . 17369 1 51 . LEU . 17369 1 52 . SER . 17369 1 53 . ILE . 17369 1 54 . ARG . 17369 1 55 . ASP . 17369 1 56 . TRP . 17369 1 57 . ASP . 17369 1 58 . ASP . 17369 1 59 . MET . 17369 1 60 . LYS . 17369 1 61 . GLY . 17369 1 62 . ASP . 17369 1 63 . HIS . 17369 1 64 . VAL . 17369 1 65 . LYS . 17369 1 66 . HIS . 17369 1 67 . TYR . 17369 1 68 . LYS . 17369 1 69 . ILE . 17369 1 70 . ARG . 17369 1 71 . LYS . 17369 1 72 . LEU . 17369 1 73 . ASP . 17369 1 74 . ASN . 17369 1 75 . GLY . 17369 1 76 . GLY . 17369 1 77 . TYR . 17369 1 78 . TYR . 17369 1 79 . ILE . 17369 1 80 . THR . 17369 1 81 . THR . 17369 1 82 . ARG . 17369 1 83 . ALA . 17369 1 84 . GLN . 17369 1 85 . PHE . 17369 1 86 . GLU . 17369 1 87 . THR . 17369 1 88 . LEU . 17369 1 89 . GLN . 17369 1 90 . GLN . 17369 1 91 . LEU . 17369 1 92 . VAL . 17369 1 93 . GLN . 17369 1 94 . HIS . 17369 1 95 . TYR . 17369 1 96 . SER . 17369 1 97 . GLU . 17369 1 98 . ARG . 17369 1 99 . ALA . 17369 1 100 . ALA . 17369 1 101 . GLY . 17369 1 102 . LEU . 17369 1 103 . CYS . 17369 1 104 . CYS . 17369 1 105 . ARG . 17369 1 106 . LEU . 17369 1 107 . VAL . 17369 1 108 . VAL . 17369 1 109 . PRO . 17369 1 110 . CYS . 17369 1 111 . HIS . 17369 1 112 . LYS . 17369 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASN 1 1 17369 1 . HIS 2 2 17369 1 . LYS 3 3 17369 1 . VAL 4 4 17369 1 . HIS 5 5 17369 1 . HIS 6 6 17369 1 . HIS 7 7 17369 1 . HIS 8 8 17369 1 . HIS 9 9 17369 1 . HIS 10 10 17369 1 . MET 11 11 17369 1 . GLU 12 12 17369 1 . TRP 13 13 17369 1 . TYR 14 14 17369 1 . PHE 15 15 17369 1 . GLY 16 16 17369 1 . LYS 17 17 17369 1 . LEU 18 18 17369 1 . GLY 19 19 17369 1 . ARG 20 20 17369 1 . LYS 21 21 17369 1 . ASP 22 22 17369 1 . ALA 23 23 17369 1 . GLU 24 24 17369 1 . ARG 25 25 17369 1 . GLN 26 26 17369 1 . LEU 27 27 17369 1 . LEU 28 28 17369 1 . SER 29 29 17369 1 . PHE 30 30 17369 1 . GLY 31 31 17369 1 . ASN 32 32 17369 1 . PRO 33 33 17369 1 . ARG 34 34 17369 1 . GLY 35 35 17369 1 . THR 36 36 17369 1 . PHE 37 37 17369 1 . LEU 38 38 17369 1 . ILE 39 39 17369 1 . ARG 40 40 17369 1 . GLU 41 41 17369 1 . SER 42 42 17369 1 . GLU 43 43 17369 1 . THR 44 44 17369 1 . THR 45 45 17369 1 . LYS 46 46 17369 1 . GLY 47 47 17369 1 . ALA 48 48 17369 1 . TYR 49 49 17369 1 . SER 50 50 17369 1 . LEU 51 51 17369 1 . SER 52 52 17369 1 . ILE 53 53 17369 1 . ARG 54 54 17369 1 . ASP 55 55 17369 1 . TRP 56 56 17369 1 . ASP 57 57 17369 1 . ASP 58 58 17369 1 . MET 59 59 17369 1 . LYS 60 60 17369 1 . GLY 61 61 17369 1 . ASP 62 62 17369 1 . HIS 63 63 17369 1 . VAL 64 64 17369 1 . LYS 65 65 17369 1 . HIS 66 66 17369 1 . TYR 67 67 17369 1 . LYS 68 68 17369 1 . ILE 69 69 17369 1 . ARG 70 70 17369 1 . LYS 71 71 17369 1 . LEU 72 72 17369 1 . ASP 73 73 17369 1 . ASN 74 74 17369 1 . GLY 75 75 17369 1 . GLY 76 76 17369 1 . TYR 77 77 17369 1 . TYR 78 78 17369 1 . ILE 79 79 17369 1 . THR 80 80 17369 1 . THR 81 81 17369 1 . ARG 82 82 17369 1 . ALA 83 83 17369 1 . GLN 84 84 17369 1 . PHE 85 85 17369 1 . GLU 86 86 17369 1 . THR 87 87 17369 1 . LEU 88 88 17369 1 . GLN 89 89 17369 1 . GLN 90 90 17369 1 . LEU 91 91 17369 1 . VAL 92 92 17369 1 . GLN 93 93 17369 1 . HIS 94 94 17369 1 . TYR 95 95 17369 1 . SER 96 96 17369 1 . GLU 97 97 17369 1 . ARG 98 98 17369 1 . ALA 99 99 17369 1 . ALA 100 100 17369 1 . GLY 101 101 17369 1 . LEU 102 102 17369 1 . CYS 103 103 17369 1 . CYS 104 104 17369 1 . ARG 105 105 17369 1 . LEU 106 106 17369 1 . VAL 107 107 17369 1 . VAL 108 108 17369 1 . PRO 109 109 17369 1 . CYS 110 110 17369 1 . HIS 111 111 17369 1 . LYS 112 112 17369 1 stop_ save_ save_peptide _Entity.Sf_category entity _Entity.Sf_framecode peptide _Entity.Entry_ID 17369 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XEPQXEEIPIYLX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The phosphotyrosine peptide corresponds to residues 321-331 of hamster middle-T antigen. It was purchased from JPT Peptide Technologies GmbH, with 95% purity with sequence: Acetyl-EPQ-pY-EEIPIYL-NH2 ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 17369 2 2 . GLU . 17369 2 3 . PRO . 17369 2 4 . GLN . 17369 2 5 . PTR . 17369 2 6 . GLU . 17369 2 7 . GLU . 17369 2 8 . ILE . 17369 2 9 . PRO . 17369 2 10 . ILE . 17369 2 11 . TYR . 17369 2 12 . LEU . 17369 2 13 . NH2 . 17369 2 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 . ACE 1 1 17369 2 . GLU 2 2 17369 2 . PRO 3 3 17369 2 . GLN 4 4 17369 2 . PTR 5 5 17369 2 . GLU 6 6 17369 2 . GLU 7 7 17369 2 . ILE 8 8 17369 2 . PRO 9 9 17369 2 . ILE 10 10 17369 2 . TYR 11 11 17369 2 . LEU 12 12 17369 2 . NH2 13 13 17369 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17369 _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 $FynSH2_correct . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17369 1 2 2 $peptide . 10026 organism . hamsters hamsters . . Eukaryota Metazoa . . . . . . . . . . . . . . . . . . . . . . . 17369 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 17369 _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 $FynSH2_correct . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE) . . . . . . . . . . . . . . . pColdII . . . . . . 17369 1 2 2 $peptide . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17369 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 17369 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 12:48:52 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 17369 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17369 ACE CC=O SMILES_CANONICAL CACTVS 3.341 17369 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17369 ACE IKHGUXGNUITLKF-UHFFFAOYAB InChIKey InChI 1.02b 17369 ACE InChI=1/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.02b 17369 ACE O=CC SMILES ACDLabs 10.04 17369 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 17369 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17369 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . . . . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 . . 17369 ACE CH3 . CH3 . . C . . N 0 . . . . . . . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 . . 17369 ACE H . H . . H . . N 0 . . . . . . . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 . . 17369 ACE H1 . H1 . . H . . N 0 . . . . . . . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 . . 17369 ACE H2 . H2 . . H . . N 0 . . . . . . . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 . . 17369 ACE H3 . H3 . . H . . N 0 . . . . . . . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 . . 17369 ACE O . O . . O . . N 0 . . . . . . . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 . . 17369 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O . . 1 . 17369 ACE 2 . SING C CH3 . . 2 . 17369 ACE 3 . SING C H . . 3 . 17369 ACE 4 . SING CH3 H1 . . 4 . 17369 ACE 5 . SING CH3 H2 . . 5 . 17369 ACE 6 . SING CH3 H3 . . 6 . 17369 ACE stop_ save_ save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 17369 _Chem_comp.ID PTR _Chem_comp.Provenance . _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:53:47 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17369 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17369 PTR DCWXELXMIBXGTH-LERKPKQADP InChIKey InChI 1.02b 17369 PTR InChI=1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1/f/h11,13-14H InChI InChI 1.02b 17369 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 17369 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 17369 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 17369 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17369 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 17369 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . . . . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 . . 17369 PTR CA . CA . . C . . S 0 . . . . . . . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 . . 17369 PTR CB . CB . . C . . N 0 . . . . . . . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 . . 17369 PTR CD1 . CD1 . . C . . N 0 . . . . . . . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 . . 17369 PTR CD2 . CD2 . . C . . N 0 . . . . . . . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 . . 17369 PTR CE1 . CE1 . . C . . N 0 . . . . . . . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 . . 17369 PTR CE2 . CE2 . . C . . N 0 . . . . . . . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 . . 17369 PTR CG . CG . . C . . N 0 . . . . . . . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 . . 17369 PTR CZ . CZ . . C . . N 0 . . . . . . . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 . . 17369 PTR H . H . . H . . N 0 . . . . . . . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 . . 17369 PTR HA . HA . . H . . N 0 . . . . . . . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 . . 17369 PTR HB2 . HB2 . . H . . N 0 . . . . . . . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 . . 17369 PTR HB3 . HB3 . . H . . N 0 . . . . . . . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 . . 17369 PTR HD1 . HD1 . . H . . N 0 . . . . . . . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 . . 17369 PTR HD2 . HD2 . . H . . N 0 . . . . . . . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 . . 17369 PTR HE1 . HE1 . . H . . N 0 . . . . . . . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 . . 17369 PTR HE2 . HE2 . . H . . N 0 . . . . . . . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 . . 17369 PTR HN2 . HN2 . . H . . N 0 . . . . . . . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 . . 17369 PTR HO2P . HO2P . . H . . N 0 . . . . . . . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 . . 17369 PTR HO3P . HO3P . . H . . N 0 . . . . . . . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 . . 17369 PTR HXT . HXT . . H . . N 0 . . . . . . . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 . . 17369 PTR N . N . . N . . N 0 . . . . . . . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 . . 17369 PTR O . O . . O . . N 0 . . . . . . . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 . . 17369 PTR O1P . O1P . . O . . N 0 . . . . . . . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 . . 17369 PTR O2P . O2P . . O . . N 0 . . . . . . . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 . . 17369 PTR O3P . O3P . . O . . N 0 . . . . . . . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 . . 17369 PTR OH . OH . . O . . N 0 . . . . . . . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 . . 17369 PTR OXT . OXT . . O . . N 0 . . . . . . . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 . . 17369 PTR P . P . . P . . N 0 . . . . . . . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 . . 17369 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA . . 1 . 17369 PTR 2 . SING N H . . 2 . 17369 PTR 3 . SING N HN2 . . 3 . 17369 PTR 4 . SING CA C . . 4 . 17369 PTR 5 . SING CA CB . . 5 . 17369 PTR 6 . SING CA HA . . 6 . 17369 PTR 7 . DOUB C O . . 7 . 17369 PTR 8 . SING C OXT . . 8 . 17369 PTR 9 . SING OXT HXT . . 9 . 17369 PTR 10 . SING CB CG . . 10 . 17369 PTR 11 . SING CB HB2 . . 11 . 17369 PTR 12 . SING CB HB3 . . 12 . 17369 PTR 13 . DOUB CG CD1 . . 13 . 17369 PTR 14 . SING CG CD2 . . 14 . 17369 PTR 15 . SING CD1 CE1 . . 15 . 17369 PTR 16 . SING CD1 HD1 . . 16 . 17369 PTR 17 . DOUB CD2 CE2 . . 17 . 17369 PTR 18 . SING CD2 HD2 . . 18 . 17369 PTR 19 . DOUB CE1 CZ . . 19 . 17369 PTR 20 . SING CE1 HE1 . . 20 . 17369 PTR 21 . SING CE2 CZ . . 21 . 17369 PTR 22 . SING CE2 HE2 . . 22 . 17369 PTR 23 . SING CZ OH . . 23 . 17369 PTR 24 . SING OH P . . 24 . 17369 PTR 25 . DOUB P O1P . . 25 . 17369 PTR 26 . SING P O2P . . 26 . 17369 PTR 27 . SING P O3P . . 27 . 17369 PTR 28 . SING O2P HO2P . . 28 . 17369 PTR 29 . SING O3P HO3P . . 29 . 17369 PTR stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 17369 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:24:50 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 17369 NH2 N SMILES ACDLabs 10.04 17369 NH2 [NH2] SMILES CACTVS 3.341 17369 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17369 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17369 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17369 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17369 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 17369 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17369 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID HN1 . HN1 . . H . . N 0 . . . . . . . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 . . 17369 NH2 HN2 . HN2 . . H . . N 0 . . . . . . . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 . . 17369 NH2 N . N . . N . . N 0 . . . . . . . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 . . 17369 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 . . 1 . 17369 NH2 2 . SING N HN2 . . 2 . 17369 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17369 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FynSH2_correct '[U-98% 13C; U-98% 15N]' . . 1 $FynSH2_correct . . 0.8 . . mM . . . . 17369 1 2 'phosphotyrosine peptide' 'natural abundance' . . 2 $peptide . . 0.8 . . mM . . . . 17369 1 3 H2O 'natural abundance' . . 2 $peptide . . 93 . . mM . . . . 17369 1 4 D2O 'natural abundance' . . 2 $peptide . . 7 . . mM . . . . 17369 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_1 _Sample_condition_list.Entry_ID 17369 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.050 . M 17369 1 pH 6.500 . pH 17369 1 pressure 1.000 . atm 17369 1 temperature 298.150 . K 17369 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 17369 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 17369 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignment 17369 1 stop_ save_ save_DANGLE _Software.Sf_category software _Software.Sf_framecode DANGLE _Software.Entry_ID 17369 _Software.ID 2 _Software.Name DANGLE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17369 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Secondary Structure Prediction' 17369 2 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 17369 _Software.ID 3 _Software.Name NMRPipe _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Delaglio . . 17369 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 17369 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17369 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR Systems' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17369 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR Systems' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17369 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Varian NMR Systems' . 800 . . . 17369 1 2 spectrometer_2 Varian 'Varian NMR Systems' . 600 . . . 17369 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 17369 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 3 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17369 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17369 1 6 '2D 1H-13C HSQC/HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 7 'CBcgcdceHE (hbCBcgcdceHE)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 8 'CBcgcdHD (hbCBcgcdHD)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 13 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17369 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17369 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17369 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17369 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17369 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 17369 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' 1 $sample_1 isotropic 17369 1 2 '3D HNCACB' 1 $sample_1 isotropic 17369 1 3 '3D HBHA(CO)NH' 1 $sample_1 isotropic 17369 1 4 '3D C(CO)NH' 1 $sample_1 isotropic 17369 1 5 '3D HCCH-TOCSY' 1 $sample_1 isotropic 17369 1 6 '2D 1H-13C HSQC/HMQC' 1 $sample_1 isotropic 17369 1 7 'CBcgcdceHE (hbCBcgcdceHE)' 1 $sample_1 isotropic 17369 1 8 'CBcgcdHD (hbCBcgcdHD)' 1 $sample_1 isotropic 17369 1 9 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 17369 1 10 '2D 1H-1H NOESY' 1 $sample_1 isotropic 17369 1 11 '3D 1H-15N NOESY' 1 $sample_1 isotropic 17369 1 12 '3D 1H-13C NOESY' 1 $sample_1 isotropic 17369 1 13 '2D 1H-15N HSQC/HMQC' 1 $sample_1 isotropic 17369 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN HD21 H 1 6.938 0.005 . 1 . 1041 . . 1 ASN HD21 . 17369 1 2 . 1 1 1 1 ASN HD22 H 1 7.643 0.005 . 1 . 1164 . . 1 ASN HD22 . 17369 1 3 . 1 1 1 1 ASN ND2 N 15 113.126 0.012 . 1 . 113 . . 1 ASN ND2 . 17369 1 4 . 1 1 3 3 LYS HA H 1 4.222 0.005 . 1 . 914 . . 3 LYS HA . 17369 1 5 . 1 1 3 3 LYS HB2 H 1 1.670 0.005 . 1 . 918 . . 3 LYS HB2 . 17369 1 6 . 1 1 3 3 LYS HB3 H 1 1.670 0.005 . 1 . 917 . . 3 LYS HB3 . 17369 1 7 . 1 1 3 3 LYS HG2 H 1 1.281 0.005 . 1 . 922 . . 3 LYS HG2 . 17369 1 8 . 1 1 3 3 LYS HG3 H 1 1.281 0.005 . 1 . 921 . . 3 LYS HG3 . 17369 1 9 . 1 1 3 3 LYS HD2 H 1 1.627 0.005 . 1 . 920 . . 3 LYS HD2 . 17369 1 10 . 1 1 3 3 LYS HD3 H 1 1.627 0.005 . 1 . 919 . . 3 LYS HD3 . 17369 1 11 . 1 1 3 3 LYS HE2 H 1 2.946 0.005 . 1 . 916 . . 3 LYS HE2 . 17369 1 12 . 1 1 3 3 LYS HE3 H 1 2.946 0.005 . 1 . 915 . . 3 LYS HE3 . 17369 1 13 . 1 1 3 3 LYS C C 13 176.209 0.05 . 1 . 116 . . 3 LYS C . 17369 1 14 . 1 1 3 3 LYS CA C 13 56.366 0.014 . 1 . 119 . . 3 LYS CA . 17369 1 15 . 1 1 3 3 LYS CB C 13 32.974 0.002 . 1 . 121 . . 3 LYS CB . 17369 1 16 . 1 1 3 3 LYS CG C 13 24.722 0.051 . 1 . 123 . . 3 LYS CG . 17369 1 17 . 1 1 3 3 LYS CD C 13 29.067 0.065 . 1 . 122 . . 3 LYS CD . 17369 1 18 . 1 1 3 3 LYS CE C 13 42.066 0.028 . 1 . 120 . . 3 LYS CE . 17369 1 19 . 1 1 4 4 VAL H H 1 8.091 0.004 . 1 . 1 . . 4 VAL H . 17369 1 20 . 1 1 4 4 VAL HA H 1 3.984 0.013 . 1 . 965 . . 4 VAL HA . 17369 1 21 . 1 1 4 4 VAL HB H 1 1.923 0.005 . 1 . 964 . . 4 VAL HB . 17369 1 22 . 1 1 4 4 VAL HG11 H 1 0.710 0.011 . 2 . 967 . . 4 VAL HG11 . 17369 1 23 . 1 1 4 4 VAL HG12 H 1 0.710 0.011 . 2 . 967 . . 4 VAL HG12 . 17369 1 24 . 1 1 4 4 VAL HG13 H 1 0.710 0.011 . 2 . 967 . . 4 VAL HG13 . 17369 1 25 . 1 1 4 4 VAL HG21 H 1 0.815 0.011 . 2 . 966 . . 4 VAL HG21 . 17369 1 26 . 1 1 4 4 VAL HG22 H 1 0.815 0.011 . 2 . 966 . . 4 VAL HG22 . 17369 1 27 . 1 1 4 4 VAL HG23 H 1 0.815 0.011 . 2 . 966 . . 4 VAL HG23 . 17369 1 28 . 1 1 4 4 VAL C C 13 175.613 0.05 . 1 . 961 . . 4 VAL C . 17369 1 29 . 1 1 4 4 VAL CA C 13 62.200 0.064 . 1 . 117 . . 4 VAL CA . 17369 1 30 . 1 1 4 4 VAL CB C 13 32.940 0.027 . 1 . 118 . . 4 VAL CB . 17369 1 31 . 1 1 4 4 VAL CG1 C 13 20.977 0.05 . 2 . 969 . . 4 VAL CG1 . 17369 1 32 . 1 1 4 4 VAL CG2 C 13 20.592 0.05 . 2 . 968 . . 4 VAL CG2 . 17369 1 33 . 1 1 4 4 VAL N N 15 121.509 0.055 . 1 . 115 . . 4 VAL N . 17369 1 34 . 1 1 5 5 HIS H H 1 8.400 0.011 . 1 . 2 . . 5 HIS H . 17369 1 35 . 1 1 5 5 HIS CA C 13 55.591 0.05 . 1 . 962 . . 5 HIS CA . 17369 1 36 . 1 1 5 5 HIS CB C 13 30.634 0.05 . 1 . 963 . . 5 HIS CB . 17369 1 37 . 1 1 5 5 HIS N N 15 123.438 0.026 . 1 . 960 . . 5 HIS N . 17369 1 38 . 1 1 10 10 HIS HA H 1 4.523 0.005 . 1 . 955 . . 10 HIS HA . 17369 1 39 . 1 1 10 10 HIS HB2 H 1 2.535 0.005 . 2 . 957 . . 10 HIS HB2 . 17369 1 40 . 1 1 10 10 HIS HB3 H 1 2.951 0.005 . 2 . 956 . . 10 HIS HB3 . 17369 1 41 . 1 1 10 10 HIS HD2 H 1 6.891 0.005 . 1 . 1026 . . 10 HIS HD2 . 17369 1 42 . 1 1 10 10 HIS C C 13 175.111 0.05 . 1 . 949 . . 10 HIS C . 17369 1 43 . 1 1 10 10 HIS CA C 13 55.377 0.05 . 1 . 959 . . 10 HIS CA . 17369 1 44 . 1 1 10 10 HIS CB C 13 29.853 0.047 . 1 . 958 . . 10 HIS CB . 17369 1 45 . 1 1 11 11 MET H H 1 7.626 0.014 . 1 . 3 . . 11 MET H . 17369 1 46 . 1 1 11 11 MET HA H 1 4.065 0.014 . 1 . 945 . . 11 MET HA . 17369 1 47 . 1 1 11 11 MET HB2 H 1 0.365 0.015 . 2 . 1166 . . 11 MET HB2 . 17369 1 48 . 1 1 11 11 MET HB3 H 1 0.904 0.006 . 2 . 1165 . . 11 MET HB3 . 17369 1 49 . 1 1 11 11 MET HG2 H 1 2.034 0.011 . 2 . 954 . . 11 MET HG2 . 17369 1 50 . 1 1 11 11 MET HG3 H 1 2.185 0.006 . 2 . 953 . . 11 MET HG3 . 17369 1 51 . 1 1 11 11 MET C C 13 178.127 0.05 . 1 . 943 . . 11 MET C . 17369 1 52 . 1 1 11 11 MET CA C 13 54.080 0.067 . 1 . 950 . . 11 MET CA . 17369 1 53 . 1 1 11 11 MET CB C 13 31.396 0.02 . 1 . 951 . . 11 MET CB . 17369 1 54 . 1 1 11 11 MET CG C 13 32.701 0.002 . 1 . 952 . . 11 MET CG . 17369 1 55 . 1 1 11 11 MET N N 15 119.444 0.058 . 1 . 948 . . 11 MET N . 17369 1 56 . 1 1 12 12 GLU H H 1 9.216 0.007 . 1 . 4 . . 12 GLU H . 17369 1 57 . 1 1 12 12 GLU HA H 1 3.881 0.009 . 1 . 925 . . 12 GLU HA . 17369 1 58 . 1 1 12 12 GLU HB2 H 1 1.935 0.005 . 1 . 926 . . 12 GLU HB2 . 17369 1 59 . 1 1 12 12 GLU HB3 H 1 1.935 0.005 . 1 . 927 . . 12 GLU HB3 . 17369 1 60 . 1 1 12 12 GLU HG2 H 1 2.274 0.005 . 1 . 946 . . 12 GLU HG2 . 17369 1 61 . 1 1 12 12 GLU HG3 H 1 2.274 0.005 . 1 . 947 . . 12 GLU HG3 . 17369 1 62 . 1 1 12 12 GLU C C 13 175.621 0.05 . 1 . 924 . . 12 GLU C . 17369 1 63 . 1 1 12 12 GLU CA C 13 59.147 0.037 . 1 . 931 . . 12 GLU CA . 17369 1 64 . 1 1 12 12 GLU CB C 13 29.429 0.05 . 1 . 944 . . 12 GLU CB . 17369 1 65 . 1 1 12 12 GLU CG C 13 36.276 0.005 . 1 . 928 . . 12 GLU CG . 17369 1 66 . 1 1 12 12 GLU N N 15 122.174 0.024 . 1 . 942 . . 12 GLU N . 17369 1 67 . 1 1 13 13 TRP H H 1 6.094 0.003 . 1 . 5 . . 13 TRP H . 17369 1 68 . 1 1 13 13 TRP HA H 1 4.615 0.005 . 1 . 941 . . 13 TRP HA . 17369 1 69 . 1 1 13 13 TRP HB2 H 1 3.677 0.005 . 2 . 940 . . 13 TRP HB2 . 17369 1 70 . 1 1 13 13 TRP HB3 H 1 2.687 0.005 . 2 . 939 . . 13 TRP HB3 . 17369 1 71 . 1 1 13 13 TRP HD1 H 1 7.476 0.001 . 1 . 994 . . 13 TRP HD1 . 17369 1 72 . 1 1 13 13 TRP HE1 H 1 10.983 0.007 . 1 . 998 . . 13 TRP HE1 . 17369 1 73 . 1 1 13 13 TRP HE3 H 1 7.324 0.005 . 1 . 1013 . . 13 TRP HE3 . 17369 1 74 . 1 1 13 13 TRP HZ2 H 1 7.377 0.003 . 1 . 999 . . 13 TRP HZ2 . 17369 1 75 . 1 1 13 13 TRP HZ3 H 1 6.683 0.005 . 1 . 1015 . . 13 TRP HZ3 . 17369 1 76 . 1 1 13 13 TRP HH2 H 1 6.775 0.005 . 1 . 1001 . . 13 TRP HH2 . 17369 1 77 . 1 1 13 13 TRP C C 13 175.121 0.05 . 1 . 937 . . 13 TRP C . 17369 1 78 . 1 1 13 13 TRP CA C 13 53.468 0.002 . 1 . 930 . . 13 TRP CA . 17369 1 79 . 1 1 13 13 TRP CB C 13 31.317 0.038 . 1 . 929 . . 13 TRP CB . 17369 1 80 . 1 1 13 13 TRP CD1 C 13 129.980 0.05 . 1 . 995 . . 13 TRP CD1 . 17369 1 81 . 1 1 13 13 TRP CE3 C 13 122.155 0.05 . 1 . 1014 . . 13 TRP CE3 . 17369 1 82 . 1 1 13 13 TRP CZ2 C 13 114.847 0.05 . 1 . 1000 . . 13 TRP CZ2 . 17369 1 83 . 1 1 13 13 TRP CZ3 C 13 121.084 0.05 . 1 . 1016 . . 13 TRP CZ3 . 17369 1 84 . 1 1 13 13 TRP CH2 C 13 124.190 0.05 . 1 . 1002 . . 13 TRP CH2 . 17369 1 85 . 1 1 13 13 TRP N N 15 109.091 0.034 . 1 . 923 . . 13 TRP N . 17369 1 86 . 1 1 13 13 TRP NE1 N 15 133.234 0.05 . 1 . 1003 . . 13 TRP NE1 . 17369 1 87 . 1 1 14 14 TYR H H 1 7.675 0.003 . 1 . 6 . . 14 TYR H . 17369 1 88 . 1 1 14 14 TYR HA H 1 5.240 0.001 . 1 . 935 . . 14 TYR HA . 17369 1 89 . 1 1 14 14 TYR HB2 H 1 2.470 0.005 . 2 . 1088 . . 14 TYR HB2 . 17369 1 90 . 1 1 14 14 TYR HB3 H 1 2.891 0.005 . 2 . 1087 . . 14 TYR HB3 . 17369 1 91 . 1 1 14 14 TYR HD1 H 1 7.006 0.004 . 3 . 970 . . 14 TYR HD1 . 17369 1 92 . 1 1 14 14 TYR HD2 H 1 7.006 0.004 . 3 . 970 . . 14 TYR HD2 . 17369 1 93 . 1 1 14 14 TYR HE1 H 1 6.790 0.004 . 3 . 972 . . 14 TYR HE1 . 17369 1 94 . 1 1 14 14 TYR HE2 H 1 6.790 0.004 . 3 . 972 . . 14 TYR HE2 . 17369 1 95 . 1 1 14 14 TYR C C 13 175.514 0.05 . 1 . 933 . . 14 TYR C . 17369 1 96 . 1 1 14 14 TYR CA C 13 58.852 0.029 . 1 . 938 . . 14 TYR CA . 17369 1 97 . 1 1 14 14 TYR CB C 13 38.687 0.043 . 1 . 934 . . 14 TYR CB . 17369 1 98 . 1 1 14 14 TYR CD1 C 13 133.455 0.05 . 3 . 971 . . 14 TYR CD1 . 17369 1 99 . 1 1 14 14 TYR CD2 C 13 133.455 0.05 . 3 . 971 . . 14 TYR CD2 . 17369 1 100 . 1 1 14 14 TYR CE1 C 13 118.344 0.05 . 3 . 973 . . 14 TYR CE1 . 17369 1 101 . 1 1 14 14 TYR CE2 C 13 118.344 0.05 . 3 . 973 . . 14 TYR CE2 . 17369 1 102 . 1 1 14 14 TYR N N 15 122.727 0.039 . 1 . 936 . . 14 TYR N . 17369 1 103 . 1 1 15 15 PHE H H 1 9.265 0.007 . 1 . 7 . . 15 PHE H . 17369 1 104 . 1 1 15 15 PHE HA H 1 4.415 0.005 . 1 . 127 . . 15 PHE HA . 17369 1 105 . 1 1 15 15 PHE HB2 H 1 2.601 0.005 . 2 . 129 . . 15 PHE HB2 . 17369 1 106 . 1 1 15 15 PHE HB3 H 1 3.266 0.005 . 2 . 128 . . 15 PHE HB3 . 17369 1 107 . 1 1 15 15 PHE HD1 H 1 7.294 0.003 . 3 . 992 . . 15 PHE HD1 . 17369 1 108 . 1 1 15 15 PHE HD2 H 1 7.294 0.003 . 3 . 992 . . 15 PHE HD2 . 17369 1 109 . 1 1 15 15 PHE HE1 H 1 7.294 0.005 . 3 . 1045 . . 15 PHE HE1 . 17369 1 110 . 1 1 15 15 PHE HE2 H 1 7.294 0.005 . 3 . 1045 . . 15 PHE HE2 . 17369 1 111 . 1 1 15 15 PHE HZ H 1 7.001 0.005 . 1 . 993 . . 15 PHE HZ . 17369 1 112 . 1 1 15 15 PHE C C 13 175.567 0.05 . 1 . 125 . . 15 PHE C . 17369 1 113 . 1 1 15 15 PHE CA C 13 57.304 0.005 . 1 . 130 . . 15 PHE CA . 17369 1 114 . 1 1 15 15 PHE CB C 13 40.170 0.028 . 1 . 131 . . 15 PHE CB . 17369 1 115 . 1 1 15 15 PHE CD1 C 13 131.670 0.05 . 3 . 1044 . . 15 PHE CD1 . 17369 1 116 . 1 1 15 15 PHE CD2 C 13 131.670 0.05 . 3 . 1044 . . 15 PHE CD2 . 17369 1 117 . 1 1 15 15 PHE CE1 C 13 130.036 0.05 . 3 . 1046 . . 15 PHE CE1 . 17369 1 118 . 1 1 15 15 PHE CE2 C 13 130.036 0.05 . 3 . 1046 . . 15 PHE CE2 . 17369 1 119 . 1 1 15 15 PHE CZ C 13 131.012 0.05 . 1 . 1047 . . 15 PHE CZ . 17369 1 120 . 1 1 15 15 PHE N N 15 128.739 0.029 . 1 . 932 . . 15 PHE N . 17369 1 121 . 1 1 16 16 GLY H H 1 5.503 0.008 . 1 . 8 . . 16 GLY H . 17369 1 122 . 1 1 16 16 GLY HA2 H 1 3.586 0.005 . 2 . 135 . . 16 GLY HA2 . 17369 1 123 . 1 1 16 16 GLY HA3 H 1 3.816 0.005 . 2 . 134 . . 16 GLY HA3 . 17369 1 124 . 1 1 16 16 GLY C C 13 173.961 0.05 . 1 . 133 . . 16 GLY C . 17369 1 125 . 1 1 16 16 GLY CA C 13 47.606 0.05 . 1 . 126 . . 16 GLY CA . 17369 1 126 . 1 1 16 16 GLY N N 15 104.431 0.02 . 1 . 124 . . 16 GLY N . 17369 1 127 . 1 1 17 17 LYS H H 1 8.717 0.001 . 1 . 9 . . 17 LYS H . 17369 1 128 . 1 1 17 17 LYS HA H 1 4.200 0.004 . 1 . 140 . . 17 LYS HA . 17369 1 129 . 1 1 17 17 LYS HB2 H 1 1.677 0.007 . 2 . 142 . . 17 LYS HB2 . 17369 1 130 . 1 1 17 17 LYS HB3 H 1 1.915 0.011 . 2 . 141 . . 17 LYS HB3 . 17369 1 131 . 1 1 17 17 LYS HG2 H 1 1.338 0.005 . 2 . 153 . . 17 LYS HG2 . 17369 1 132 . 1 1 17 17 LYS HG3 H 1 1.421 0.011 . 2 . 152 . . 17 LYS HG3 . 17369 1 133 . 1 1 17 17 LYS HD2 H 1 1.718 0.007 . 1 . 150 . . 17 LYS HD2 . 17369 1 134 . 1 1 17 17 LYS HD3 H 1 1.718 0.007 . 1 . 151 . . 17 LYS HD3 . 17369 1 135 . 1 1 17 17 LYS HE2 H 1 3.027 0.001 . 1 . 148 . . 17 LYS HE2 . 17369 1 136 . 1 1 17 17 LYS HE3 H 1 3.027 0.001 . 1 . 149 . . 17 LYS HE3 . 17369 1 137 . 1 1 17 17 LYS C C 13 174.473 0.05 . 1 . 139 . . 17 LYS C . 17369 1 138 . 1 1 17 17 LYS CA C 13 56.993 0.045 . 1 . 136 . . 17 LYS CA . 17369 1 139 . 1 1 17 17 LYS CB C 13 31.140 0.035 . 1 . 137 . . 17 LYS CB . 17369 1 140 . 1 1 17 17 LYS CG C 13 25.006 0.072 . 1 . 147 . . 17 LYS CG . 17369 1 141 . 1 1 17 17 LYS CD C 13 29.410 0.048 . 1 . 146 . . 17 LYS CD . 17369 1 142 . 1 1 17 17 LYS CE C 13 42.176 0.05 . 1 . 145 . . 17 LYS CE . 17369 1 143 . 1 1 17 17 LYS N N 15 127.486 0.022 . 1 . 132 . . 17 LYS N . 17369 1 144 . 1 1 18 18 LEU H H 1 7.575 0.005 . 1 . 10 . . 18 LEU H . 17369 1 145 . 1 1 18 18 LEU HA H 1 4.395 0.004 . 1 . 157 . . 18 LEU HA . 17369 1 146 . 1 1 18 18 LEU HB2 H 1 1.520 0.005 . 1 . 159 . . 18 LEU HB2 . 17369 1 147 . 1 1 18 18 LEU HB3 H 1 1.520 0.005 . 1 . 158 . . 18 LEU HB3 . 17369 1 148 . 1 1 18 18 LEU HG H 1 1.778 0.005 . 1 . 1174 . . 18 LEU HG . 17369 1 149 . 1 1 18 18 LEU HD11 H 1 1.040 0.005 . 2 . 1177 . . 18 LEU HD11 . 17369 1 150 . 1 1 18 18 LEU HD12 H 1 1.040 0.005 . 2 . 1177 . . 18 LEU HD12 . 17369 1 151 . 1 1 18 18 LEU HD13 H 1 1.040 0.005 . 2 . 1177 . . 18 LEU HD13 . 17369 1 152 . 1 1 18 18 LEU HD21 H 1 0.709 0.005 . 2 . 1176 . . 18 LEU HD21 . 17369 1 153 . 1 1 18 18 LEU HD22 H 1 0.709 0.005 . 2 . 1176 . . 18 LEU HD22 . 17369 1 154 . 1 1 18 18 LEU HD23 H 1 0.709 0.005 . 2 . 1176 . . 18 LEU HD23 . 17369 1 155 . 1 1 18 18 LEU C C 13 175.795 0.05 . 1 . 154 . . 18 LEU C . 17369 1 156 . 1 1 18 18 LEU CA C 13 54.815 0.014 . 1 . 144 . . 18 LEU CA . 17369 1 157 . 1 1 18 18 LEU CB C 13 44.653 0.05 . 1 . 143 . . 18 LEU CB . 17369 1 158 . 1 1 18 18 LEU CG C 13 26.470 0.016 . 1 . 1175 . . 18 LEU CG . 17369 1 159 . 1 1 18 18 LEU CD1 C 13 24.398 0.025 . 2 . 1173 . . 18 LEU CD1 . 17369 1 160 . 1 1 18 18 LEU CD2 C 13 27.338 0.051 . 2 . 1172 . . 18 LEU CD2 . 17369 1 161 . 1 1 18 18 LEU N N 15 129.025 0.031 . 1 . 138 . . 18 LEU N . 17369 1 162 . 1 1 19 19 GLY H H 1 9.101 0.006 . 1 . 11 . . 19 GLY H . 17369 1 163 . 1 1 19 19 GLY HA2 H 1 3.944 0.005 . 1 . 164 . . 19 GLY HA2 . 17369 1 164 . 1 1 19 19 GLY HA3 H 1 3.944 0.005 . 1 . 165 . . 19 GLY HA3 . 17369 1 165 . 1 1 19 19 GLY C C 13 173.105 0.05 . 1 . 160 . . 19 GLY C . 17369 1 166 . 1 1 19 19 GLY CA C 13 44.912 0.016 . 1 . 156 . . 19 GLY CA . 17369 1 167 . 1 1 19 19 GLY N N 15 114.312 0.026 . 1 . 155 . . 19 GLY N . 17369 1 168 . 1 1 20 20 ARG H H 1 8.514 0.007 . 1 . 12 . . 20 ARG H . 17369 1 169 . 1 1 20 20 ARG HA H 1 3.441 0.005 . 1 . 168 . . 20 ARG HA . 17369 1 170 . 1 1 20 20 ARG HB2 H 1 1.821 0.005 . 1 . 169 . . 20 ARG HB2 . 17369 1 171 . 1 1 20 20 ARG HB3 H 1 1.821 0.005 . 1 . 170 . . 20 ARG HB3 . 17369 1 172 . 1 1 20 20 ARG HD2 H 1 2.855 0.005 . 2 . 1090 . . 20 ARG HD2 . 17369 1 173 . 1 1 20 20 ARG HD3 H 1 2.942 0.005 . 2 . 1089 . . 20 ARG HD3 . 17369 1 174 . 1 1 20 20 ARG C C 13 177.931 0.05 . 1 . 167 . . 20 ARG C . 17369 1 175 . 1 1 20 20 ARG CA C 13 60.730 0.052 . 1 . 163 . . 20 ARG CA . 17369 1 176 . 1 1 20 20 ARG CB C 13 31.211 0.05 . 1 . 162 . . 20 ARG CB . 17369 1 177 . 1 1 20 20 ARG CD C 13 41.876 0.05 . 1 . 173 . . 20 ARG CD . 17369 1 178 . 1 1 20 20 ARG N N 15 121.551 0.013 . 1 . 161 . . 20 ARG N . 17369 1 179 . 1 1 21 21 LYS H H 1 8.745 0.004 . 1 . 13 . . 21 LYS H . 17369 1 180 . 1 1 21 21 LYS HA H 1 3.953 0.012 . 1 . 181 . . 21 LYS HA . 17369 1 181 . 1 1 21 21 LYS HB2 H 1 1.792 0.008 . 1 . 182 . . 21 LYS HB2 . 17369 1 182 . 1 1 21 21 LYS HB3 H 1 1.792 0.008 . 1 . 183 . . 21 LYS HB3 . 17369 1 183 . 1 1 21 21 LYS HG2 H 1 1.362 0.005 . 2 . 189 . . 21 LYS HG2 . 17369 1 184 . 1 1 21 21 LYS HG3 H 1 1.482 0.005 . 2 . 188 . . 21 LYS HG3 . 17369 1 185 . 1 1 21 21 LYS HD2 H 1 1.639 0.008 . 1 . 186 . . 21 LYS HD2 . 17369 1 186 . 1 1 21 21 LYS HD3 H 1 1.639 0.008 . 1 . 187 . . 21 LYS HD3 . 17369 1 187 . 1 1 21 21 LYS HE2 H 1 2.945 0.011 . 1 . 184 . . 21 LYS HE2 . 17369 1 188 . 1 1 21 21 LYS HE3 H 1 2.945 0.011 . 1 . 185 . . 21 LYS HE3 . 17369 1 189 . 1 1 21 21 LYS C C 13 179.841 0.05 . 1 . 175 . . 21 LYS C . 17369 1 190 . 1 1 21 21 LYS CA C 13 59.615 0.078 . 1 . 171 . . 21 LYS CA . 17369 1 191 . 1 1 21 21 LYS CB C 13 31.296 0.019 . 1 . 172 . . 21 LYS CB . 17369 1 192 . 1 1 21 21 LYS CG C 13 24.988 0.05 . 1 . 180 . . 21 LYS CG . 17369 1 193 . 1 1 21 21 LYS CD C 13 28.746 0.05 . 1 . 179 . . 21 LYS CD . 17369 1 194 . 1 1 21 21 LYS CE C 13 42.004 0.038 . 1 . 178 . . 21 LYS CE . 17369 1 195 . 1 1 21 21 LYS N N 15 118.181 0.041 . 1 . 166 . . 21 LYS N . 17369 1 196 . 1 1 22 22 ASP H H 1 8.148 0.004 . 1 . 14 . . 22 ASP H . 17369 1 197 . 1 1 22 22 ASP HA H 1 4.434 0.005 . 1 . 192 . . 22 ASP HA . 17369 1 198 . 1 1 22 22 ASP HB2 H 1 2.487 0.005 . 2 . 194 . . 22 ASP HB2 . 17369 1 199 . 1 1 22 22 ASP HB3 H 1 2.641 0.005 . 2 . 193 . . 22 ASP HB3 . 17369 1 200 . 1 1 22 22 ASP C C 13 178.565 0.05 . 1 . 191 . . 22 ASP C . 17369 1 201 . 1 1 22 22 ASP CA C 13 57.298 0.07 . 1 . 177 . . 22 ASP CA . 17369 1 202 . 1 1 22 22 ASP CB C 13 40.747 0.031 . 1 . 176 . . 22 ASP CB . 17369 1 203 . 1 1 22 22 ASP N N 15 120.435 0.025 . 1 . 174 . . 22 ASP N . 17369 1 204 . 1 1 23 23 ALA H H 1 8.531 0.004 . 1 . 15 . . 23 ALA H . 17369 1 205 . 1 1 23 23 ALA HA H 1 3.785 0.005 . 1 . 208 . . 23 ALA HA . 17369 1 206 . 1 1 23 23 ALA HB1 H 1 1.384 0.005 . 1 . 209 . . 23 ALA HB1 . 17369 1 207 . 1 1 23 23 ALA HB2 H 1 1.384 0.005 . 1 . 209 . . 23 ALA HB2 . 17369 1 208 . 1 1 23 23 ALA HB3 H 1 1.384 0.005 . 1 . 209 . . 23 ALA HB3 . 17369 1 209 . 1 1 23 23 ALA C C 13 179.244 0.05 . 1 . 198 . . 23 ALA C . 17369 1 210 . 1 1 23 23 ALA CA C 13 55.328 0.022 . 1 . 195 . . 23 ALA CA . 17369 1 211 . 1 1 23 23 ALA CB C 13 18.365 0.05 . 1 . 196 . . 23 ALA CB . 17369 1 212 . 1 1 23 23 ALA N N 15 122.413 0.012 . 1 . 190 . . 23 ALA N . 17369 1 213 . 1 1 24 24 GLU H H 1 8.328 0.002 . 1 . 16 . . 24 GLU H . 17369 1 214 . 1 1 24 24 GLU HA H 1 3.763 0.011 . 1 . 214 . . 24 GLU HA . 17369 1 215 . 1 1 24 24 GLU HB2 H 1 1.993 0.005 . 2 . 216 . . 24 GLU HB2 . 17369 1 216 . 1 1 24 24 GLU HB3 H 1 2.287 0.005 . 2 . 215 . . 24 GLU HB3 . 17369 1 217 . 1 1 24 24 GLU HG2 H 1 3.024 0.01 . 2 . 221 . . 24 GLU HG2 . 17369 1 218 . 1 1 24 24 GLU HG3 H 1 1.934 0.005 . 2 . 220 . . 24 GLU HG3 . 17369 1 219 . 1 1 24 24 GLU C C 13 177.304 0.05 . 1 . 213 . . 24 GLU C . 17369 1 220 . 1 1 24 24 GLU CA C 13 60.690 0.052 . 1 . 210 . . 24 GLU CA . 17369 1 221 . 1 1 24 24 GLU CB C 13 28.444 0.05 . 1 . 211 . . 24 GLU CB . 17369 1 222 . 1 1 24 24 GLU CG C 13 37.237 0.052 . 1 . 219 . . 24 GLU CG . 17369 1 223 . 1 1 24 24 GLU N N 15 116.048 0.025 . 1 . 197 . . 24 GLU N . 17369 1 224 . 1 1 25 25 ARG H H 1 7.779 0.005 . 1 . 17 . . 25 ARG H . 17369 1 225 . 1 1 25 25 ARG HA H 1 3.877 0.008 . 1 . 224 . . 25 ARG HA . 17369 1 226 . 1 1 25 25 ARG HB2 H 1 1.933 0.005 . 1 . 226 . . 25 ARG HB2 . 17369 1 227 . 1 1 25 25 ARG HB3 H 1 1.933 0.005 . 1 . 225 . . 25 ARG HB3 . 17369 1 228 . 1 1 25 25 ARG HG2 H 1 1.609 0.005 . 2 . 234 . . 25 ARG HG2 . 17369 1 229 . 1 1 25 25 ARG HG3 H 1 1.715 0.004 . 2 . 233 . . 25 ARG HG3 . 17369 1 230 . 1 1 25 25 ARG HD2 H 1 3.199 0.002 . 1 . 232 . . 25 ARG HD2 . 17369 1 231 . 1 1 25 25 ARG HD3 H 1 3.199 0.002 . 1 . 231 . . 25 ARG HD3 . 17369 1 232 . 1 1 25 25 ARG C C 13 179.291 0.05 . 1 . 223 . . 25 ARG C . 17369 1 233 . 1 1 25 25 ARG CA C 13 59.386 0.069 . 1 . 217 . . 25 ARG CA . 17369 1 234 . 1 1 25 25 ARG CB C 13 29.982 0.05 . 1 . 218 . . 25 ARG CB . 17369 1 235 . 1 1 25 25 ARG CG C 13 27.481 0.004 . 1 . 230 . . 25 ARG CG . 17369 1 236 . 1 1 25 25 ARG CD C 13 43.210 0.03 . 1 . 229 . . 25 ARG CD . 17369 1 237 . 1 1 25 25 ARG N N 15 117.477 0.028 . 1 . 212 . . 25 ARG N . 17369 1 238 . 1 1 26 26 GLN H H 1 7.795 0.002 . 1 . 18 . . 26 GLN H . 17369 1 239 . 1 1 26 26 GLN HA H 1 3.867 0.005 . 1 . 239 . . 26 GLN HA . 17369 1 240 . 1 1 26 26 GLN HB2 H 1 1.907 0.005 . 1 . 238 . . 26 GLN HB2 . 17369 1 241 . 1 1 26 26 GLN HB3 H 1 1.907 0.005 . 1 . 237 . . 26 GLN HB3 . 17369 1 242 . 1 1 26 26 GLN HG2 H 1 2.300 0.005 . 1 . 244 . . 26 GLN HG2 . 17369 1 243 . 1 1 26 26 GLN HG3 H 1 2.300 0.005 . 1 . 243 . . 26 GLN HG3 . 17369 1 244 . 1 1 26 26 GLN HE21 H 1 6.509 0.005 . 1 . 111 . . 26 GLN HE21 . 17369 1 245 . 1 1 26 26 GLN HE22 H 1 6.984 0.005 . 1 . 103 . . 26 GLN HE22 . 17369 1 246 . 1 1 26 26 GLN C C 13 179.553 0.05 . 1 . 236 . . 26 GLN C . 17369 1 247 . 1 1 26 26 GLN CA C 13 59.066 0.05 . 1 . 228 . . 26 GLN CA . 17369 1 248 . 1 1 26 26 GLN CB C 13 28.541 0.05 . 1 . 227 . . 26 GLN CB . 17369 1 249 . 1 1 26 26 GLN CG C 13 34.179 0.003 . 1 . 242 . . 26 GLN CG . 17369 1 250 . 1 1 26 26 GLN N N 15 117.061 0.019 . 1 . 222 . . 26 GLN N . 17369 1 251 . 1 1 26 26 GLN NE2 N 15 109.805 0.002 . 1 . 112 . . 26 GLN NE2 . 17369 1 252 . 1 1 27 27 LEU H H 1 8.267 0.004 . 1 . 19 . . 27 LEU H . 17369 1 253 . 1 1 27 27 LEU HA H 1 3.816 0.011 . 1 . 247 . . 27 LEU HA . 17369 1 254 . 1 1 27 27 LEU HB2 H 1 0.901 0.006 . 2 . 251 . . 27 LEU HB2 . 17369 1 255 . 1 1 27 27 LEU HB3 H 1 1.848 0.011 . 2 . 250 . . 27 LEU HB3 . 17369 1 256 . 1 1 27 27 LEU HG H 1 1.547 0.002 . 1 . 1180 . . 27 LEU HG . 17369 1 257 . 1 1 27 27 LEU HD11 H 1 0.521 0.013 . 2 . 1181 . . 27 LEU HD11 . 17369 1 258 . 1 1 27 27 LEU HD12 H 1 0.521 0.013 . 2 . 1181 . . 27 LEU HD12 . 17369 1 259 . 1 1 27 27 LEU HD13 H 1 0.521 0.013 . 2 . 1181 . . 27 LEU HD13 . 17369 1 260 . 1 1 27 27 LEU HD21 H 1 0.512 0.014 . 2 . 1179 . . 27 LEU HD21 . 17369 1 261 . 1 1 27 27 LEU HD22 H 1 0.512 0.014 . 2 . 1179 . . 27 LEU HD22 . 17369 1 262 . 1 1 27 27 LEU HD23 H 1 0.512 0.014 . 2 . 1179 . . 27 LEU HD23 . 17369 1 263 . 1 1 27 27 LEU C C 13 179.465 0.05 . 1 . 246 . . 27 LEU C . 17369 1 264 . 1 1 27 27 LEU CA C 13 57.944 0.022 . 1 . 240 . . 27 LEU CA . 17369 1 265 . 1 1 27 27 LEU CB C 13 43.327 0.076 . 1 . 241 . . 27 LEU CB . 17369 1 266 . 1 1 27 27 LEU CD1 C 13 23.758 0.032 . 2 . 1182 . . 27 LEU CD1 . 17369 1 267 . 1 1 27 27 LEU CD2 C 13 27.476 0.034 . 2 . 1178 . . 27 LEU CD2 . 17369 1 268 . 1 1 27 27 LEU N N 15 119.552 0.022 . 1 . 235 . . 27 LEU N . 17369 1 269 . 1 1 28 28 LEU H H 1 8.091 0.005 . 1 . 20 . . 28 LEU H . 17369 1 270 . 1 1 28 28 LEU HA H 1 4.194 0.005 . 1 . 256 . . 28 LEU HA . 17369 1 271 . 1 1 28 28 LEU HB2 H 1 1.767 0.005 . 2 . 258 . . 28 LEU HB2 . 17369 1 272 . 1 1 28 28 LEU HB3 H 1 1.621 0.005 . 2 . 257 . . 28 LEU HB3 . 17369 1 273 . 1 1 28 28 LEU HG H 1 1.528 0.005 . 1 . 264 . . 28 LEU HG . 17369 1 274 . 1 1 28 28 LEU HD11 H 1 0.832 0.012 . 2 . 262 . . 28 LEU HD11 . 17369 1 275 . 1 1 28 28 LEU HD12 H 1 0.832 0.012 . 2 . 262 . . 28 LEU HD12 . 17369 1 276 . 1 1 28 28 LEU HD13 H 1 0.832 0.012 . 2 . 262 . . 28 LEU HD13 . 17369 1 277 . 1 1 28 28 LEU HD21 H 1 0.543 0.015 . 2 . 261 . . 28 LEU HD21 . 17369 1 278 . 1 1 28 28 LEU HD22 H 1 0.543 0.015 . 2 . 261 . . 28 LEU HD22 . 17369 1 279 . 1 1 28 28 LEU HD23 H 1 0.543 0.015 . 2 . 261 . . 28 LEU HD23 . 17369 1 280 . 1 1 28 28 LEU C C 13 175.693 0.05 . 1 . 253 . . 28 LEU C . 17369 1 281 . 1 1 28 28 LEU CA C 13 55.594 0.017 . 1 . 249 . . 28 LEU CA . 17369 1 282 . 1 1 28 28 LEU CB C 13 39.868 0.049 . 1 . 248 . . 28 LEU CB . 17369 1 283 . 1 1 28 28 LEU CG C 13 26.689 0.021 . 1 . 263 . . 28 LEU CG . 17369 1 284 . 1 1 28 28 LEU CD1 C 13 25.333 0.026 . 2 . 260 . . 28 LEU CD1 . 17369 1 285 . 1 1 28 28 LEU CD2 C 13 21.733 0.017 . 2 . 259 . . 28 LEU CD2 . 17369 1 286 . 1 1 28 28 LEU N N 15 117.805 0.04 . 1 . 245 . . 28 LEU N . 17369 1 287 . 1 1 29 29 SER H H 1 7.047 0.009 . 1 . 21 . . 29 SER H . 17369 1 288 . 1 1 29 29 SER HA H 1 4.425 0.005 . 1 . 1051 . . 29 SER HA . 17369 1 289 . 1 1 29 29 SER HB2 H 1 3.782 0.005 . 1 . 1053 . . 29 SER HB2 . 17369 1 290 . 1 1 29 29 SER HB3 H 1 3.782 0.005 . 1 . 1052 . . 29 SER HB3 . 17369 1 291 . 1 1 29 29 SER C C 13 173.531 0.05 . 1 . 1050 . . 29 SER C . 17369 1 292 . 1 1 29 29 SER CA C 13 59.718 0.05 . 1 . 254 . . 29 SER CA . 17369 1 293 . 1 1 29 29 SER CB C 13 64.015 0.05 . 1 . 255 . . 29 SER CB . 17369 1 294 . 1 1 29 29 SER N N 15 116.312 0.02 . 1 . 252 . . 29 SER N . 17369 1 295 . 1 1 30 30 PHE H H 1 8.547 0.005 . 1 . 1048 . . 30 PHE H . 17369 1 296 . 1 1 30 30 PHE HA H 1 4.325 0.005 . 1 . 268 . . 30 PHE HA . 17369 1 297 . 1 1 30 30 PHE HB2 H 1 2.917 0.005 . 1 . 269 . . 30 PHE HB2 . 17369 1 298 . 1 1 30 30 PHE HB3 H 1 2.917 0.005 . 1 . 270 . . 30 PHE HB3 . 17369 1 299 . 1 1 30 30 PHE HD1 H 1 7.231 0.002 . 3 . 1028 . . 30 PHE HD1 . 17369 1 300 . 1 1 30 30 PHE HD2 H 1 7.231 0.002 . 3 . 1028 . . 30 PHE HD2 . 17369 1 301 . 1 1 30 30 PHE HE1 H 1 7.345 0.002 . 3 . 1030 . . 30 PHE HE1 . 17369 1 302 . 1 1 30 30 PHE HE2 H 1 7.345 0.002 . 3 . 1030 . . 30 PHE HE2 . 17369 1 303 . 1 1 30 30 PHE HZ H 1 7.297 0.003 . 1 . 1032 . . 30 PHE HZ . 17369 1 304 . 1 1 30 30 PHE C C 13 176.893 0.05 . 1 . 266 . . 30 PHE C . 17369 1 305 . 1 1 30 30 PHE CA C 13 59.979 0.05 . 1 . 1034 . . 30 PHE CA . 17369 1 306 . 1 1 30 30 PHE CB C 13 39.123 0.003 . 1 . 1027 . . 30 PHE CB . 17369 1 307 . 1 1 30 30 PHE CD1 C 13 131.696 0.05 . 3 . 1029 . . 30 PHE CD1 . 17369 1 308 . 1 1 30 30 PHE CD2 C 13 131.696 0.05 . 3 . 1029 . . 30 PHE CD2 . 17369 1 309 . 1 1 30 30 PHE CE1 C 13 131.638 0.05 . 3 . 1031 . . 30 PHE CE1 . 17369 1 310 . 1 1 30 30 PHE CE2 C 13 131.638 0.05 . 3 . 1031 . . 30 PHE CE2 . 17369 1 311 . 1 1 30 30 PHE CZ C 13 130.036 0.05 . 1 . 1033 . . 30 PHE CZ . 17369 1 312 . 1 1 30 30 PHE N N 15 123.637 0.022 . 1 . 1049 . . 30 PHE N . 17369 1 313 . 1 1 31 31 GLY H H 1 8.272 0.007 . 1 . 22 . . 31 GLY H . 17369 1 314 . 1 1 31 31 GLY HA2 H 1 3.965 0.005 . 2 . 274 . . 31 GLY HA2 . 17369 1 315 . 1 1 31 31 GLY HA3 H 1 3.176 0.005 . 2 . 273 . . 31 GLY HA3 . 17369 1 316 . 1 1 31 31 GLY C C 13 174.058 0.05 . 1 . 272 . . 31 GLY C . 17369 1 317 . 1 1 31 31 GLY CA C 13 44.792 0.014 . 1 . 267 . . 31 GLY CA . 17369 1 318 . 1 1 31 31 GLY N N 15 113.779 0.04 . 1 . 265 . . 31 GLY N . 17369 1 319 . 1 1 32 32 ASN H H 1 6.959 0.005 . 1 . 23 . . 32 ASN H . 17369 1 320 . 1 1 32 32 ASN HA H 1 5.057 0.005 . 1 . 1060 . . 32 ASN HA . 17369 1 321 . 1 1 32 32 ASN HB2 H 1 3.001 0.005 . 2 . 1062 . . 32 ASN HB2 . 17369 1 322 . 1 1 32 32 ASN HB3 H 1 2.841 0.005 . 2 . 1061 . . 32 ASN HB3 . 17369 1 323 . 1 1 32 32 ASN HD21 H 1 6.958 0.005 . 1 . 1065 . . 32 ASN HD21 . 17369 1 324 . 1 1 32 32 ASN HD22 H 1 6.800 0.005 . 1 . 1063 . . 32 ASN HD22 . 17369 1 325 . 1 1 32 32 ASN CA C 13 50.285 0.05 . 1 . 275 . . 32 ASN CA . 17369 1 326 . 1 1 32 32 ASN CB C 13 38.616 0.05 . 1 . 276 . . 32 ASN CB . 17369 1 327 . 1 1 32 32 ASN N N 15 119.997 0.016 . 1 . 271 . . 32 ASN N . 17369 1 328 . 1 1 32 32 ASN ND2 N 15 113.099 0.001 . 1 . 1064 . . 32 ASN ND2 . 17369 1 329 . 1 1 33 33 PRO HA H 1 4.507 0.011 . 1 . 279 . . 33 PRO HA . 17369 1 330 . 1 1 33 33 PRO HB2 H 1 2.164 0.002 . 2 . 281 . . 33 PRO HB2 . 17369 1 331 . 1 1 33 33 PRO HB3 H 1 1.998 0.005 . 2 . 280 . . 33 PRO HB3 . 17369 1 332 . 1 1 33 33 PRO HG2 H 1 1.599 0.005 . 2 . 1067 . . 33 PRO HG2 . 17369 1 333 . 1 1 33 33 PRO HG3 H 1 1.932 0.005 . 2 . 1066 . . 33 PRO HG3 . 17369 1 334 . 1 1 33 33 PRO HD2 H 1 3.893 0.001 . 2 . 1070 . . 33 PRO HD2 . 17369 1 335 . 1 1 33 33 PRO HD3 H 1 3.735 0.001 . 2 . 1069 . . 33 PRO HD3 . 17369 1 336 . 1 1 33 33 PRO C C 13 177.796 0.05 . 1 . 278 . . 33 PRO C . 17369 1 337 . 1 1 33 33 PRO CA C 13 61.673 0.047 . 1 . 284 . . 33 PRO CA . 17369 1 338 . 1 1 33 33 PRO CB C 13 33.240 0.05 . 1 . 286 . . 33 PRO CB . 17369 1 339 . 1 1 33 33 PRO CG C 13 26.972 0.05 . 1 . 285 . . 33 PRO CG . 17369 1 340 . 1 1 33 33 PRO CD C 13 51.100 0.05 . 1 . 1068 . . 33 PRO CD . 17369 1 341 . 1 1 34 34 ARG H H 1 8.689 0.003 . 1 . 24 . . 34 ARG H . 17369 1 342 . 1 1 34 34 ARG HA H 1 3.806 0.009 . 1 . 1080 . . 34 ARG HA . 17369 1 343 . 1 1 34 34 ARG HB2 H 1 1.825 0.005 . 1 . 1083 . . 34 ARG HB2 . 17369 1 344 . 1 1 34 34 ARG HB3 H 1 1.825 0.005 . 1 . 1084 . . 34 ARG HB3 . 17369 1 345 . 1 1 34 34 ARG HG2 H 1 1.942 0.005 . 2 . 1086 . . 34 ARG HG2 . 17369 1 346 . 1 1 34 34 ARG HG3 H 1 1.837 0.005 . 2 . 1085 . . 34 ARG HG3 . 17369 1 347 . 1 1 34 34 ARG HD2 H 1 3.286 0.005 . 1 . 1081 . . 34 ARG HD2 . 17369 1 348 . 1 1 34 34 ARG HD3 H 1 3.286 0.005 . 1 . 1082 . . 34 ARG HD3 . 17369 1 349 . 1 1 34 34 ARG C C 13 176.998 0.05 . 1 . 288 . . 34 ARG C . 17369 1 350 . 1 1 34 34 ARG CA C 13 58.819 0.05 . 1 . 282 . . 34 ARG CA . 17369 1 351 . 1 1 34 34 ARG CB C 13 29.974 0.005 . 1 . 283 . . 34 ARG CB . 17369 1 352 . 1 1 34 34 ARG CG C 13 28.042 0.003 . 1 . 290 . . 34 ARG CG . 17369 1 353 . 1 1 34 34 ARG CD C 13 44.199 0.05 . 1 . 1079 . . 34 ARG CD . 17369 1 354 . 1 1 34 34 ARG N N 15 123.174 0.036 . 1 . 277 . . 34 ARG N . 17369 1 355 . 1 1 35 35 GLY H H 1 9.538 0.006 . 1 . 25 . . 35 GLY H . 17369 1 356 . 1 1 35 35 GLY HA2 H 1 4.510 0.005 . 2 . 294 . . 35 GLY HA2 . 17369 1 357 . 1 1 35 35 GLY HA3 H 1 3.336 0.005 . 2 . 293 . . 35 GLY HA3 . 17369 1 358 . 1 1 35 35 GLY C C 13 176.042 0.05 . 1 . 292 . . 35 GLY C . 17369 1 359 . 1 1 35 35 GLY CA C 13 45.770 0.001 . 1 . 289 . . 35 GLY CA . 17369 1 360 . 1 1 35 35 GLY N N 15 114.274 0.027 . 1 . 287 . . 35 GLY N . 17369 1 361 . 1 1 36 36 THR H H 1 7.821 0.004 . 1 . 26 . . 36 THR H . 17369 1 362 . 1 1 36 36 THR HA H 1 5.306 0.008 . 1 . 1091 . . 36 THR HA . 17369 1 363 . 1 1 36 36 THR HB H 1 3.723 0.01 . 1 . 1094 . . 36 THR HB . 17369 1 364 . 1 1 36 36 THR HG21 H 1 1.095 0.015 . 1 . 1092 . . 36 THR HG21 . 17369 1 365 . 1 1 36 36 THR HG22 H 1 1.095 0.015 . 1 . 1092 . . 36 THR HG22 . 17369 1 366 . 1 1 36 36 THR HG23 H 1 1.095 0.015 . 1 . 1092 . . 36 THR HG23 . 17369 1 367 . 1 1 36 36 THR C C 13 174.213 0.05 . 1 . 298 . . 36 THR C . 17369 1 368 . 1 1 36 36 THR CA C 13 64.556 0.018 . 1 . 295 . . 36 THR CA . 17369 1 369 . 1 1 36 36 THR CB C 13 67.680 0.072 . 1 . 296 . . 36 THR CB . 17369 1 370 . 1 1 36 36 THR CG2 C 13 21.938 0.048 . 1 . 1093 . . 36 THR CG2 . 17369 1 371 . 1 1 36 36 THR N N 15 120.908 0.018 . 1 . 291 . . 36 THR N . 17369 1 372 . 1 1 37 37 PHE H H 1 8.337 0.004 . 1 . 27 . . 37 PHE H . 17369 1 373 . 1 1 37 37 PHE HA H 1 6.045 0.005 . 1 . 303 . . 37 PHE HA . 17369 1 374 . 1 1 37 37 PHE HB2 H 1 2.688 0.005 . 2 . 305 . . 37 PHE HB2 . 17369 1 375 . 1 1 37 37 PHE HB3 H 1 2.866 0.005 . 2 . 304 . . 37 PHE HB3 . 17369 1 376 . 1 1 37 37 PHE HZ H 1 6.840 0.005 . 1 . 1054 . . 37 PHE HZ . 17369 1 377 . 1 1 37 37 PHE C C 13 172.353 0.05 . 1 . 302 . . 37 PHE C . 17369 1 378 . 1 1 37 37 PHE CA C 13 55.292 0.05 . 1 . 300 . . 37 PHE CA . 17369 1 379 . 1 1 37 37 PHE CB C 13 44.855 0.05 . 1 . 299 . . 37 PHE CB . 17369 1 380 . 1 1 37 37 PHE CZ C 13 129.504 0.05 . 1 . 1055 . . 37 PHE CZ . 17369 1 381 . 1 1 37 37 PHE N N 15 122.771 0.046 . 1 . 297 . . 37 PHE N . 17369 1 382 . 1 1 38 38 LEU H H 1 8.937 0.003 . 1 . 28 . . 38 LEU H . 17369 1 383 . 1 1 38 38 LEU HA H 1 4.726 0.005 . 1 . 310 . . 38 LEU HA . 17369 1 384 . 1 1 38 38 LEU HB2 H 1 1.449 0.007 . 1 . 312 . . 38 LEU HB2 . 17369 1 385 . 1 1 38 38 LEU HB3 H 1 1.449 0.007 . 1 . 311 . . 38 LEU HB3 . 17369 1 386 . 1 1 38 38 LEU HG H 1 1.526 0.001 . 1 . 317 . . 38 LEU HG . 17369 1 387 . 1 1 38 38 LEU HD11 H 1 0.611 0.012 . 2 . 316 . . 38 LEU HD11 . 17369 1 388 . 1 1 38 38 LEU HD12 H 1 0.611 0.012 . 2 . 316 . . 38 LEU HD12 . 17369 1 389 . 1 1 38 38 LEU HD13 H 1 0.611 0.012 . 2 . 316 . . 38 LEU HD13 . 17369 1 390 . 1 1 38 38 LEU HD21 H 1 -0.099 0.011 . 2 . 315 . . 38 LEU HD21 . 17369 1 391 . 1 1 38 38 LEU HD22 H 1 -0.099 0.011 . 2 . 315 . . 38 LEU HD22 . 17369 1 392 . 1 1 38 38 LEU HD23 H 1 -0.099 0.011 . 2 . 315 . . 38 LEU HD23 . 17369 1 393 . 1 1 38 38 LEU C C 13 174.733 0.05 . 1 . 309 . . 38 LEU C . 17369 1 394 . 1 1 38 38 LEU CA C 13 54.668 0.011 . 1 . 307 . . 38 LEU CA . 17369 1 395 . 1 1 38 38 LEU CB C 13 45.692 0.015 . 1 . 306 . . 38 LEU CB . 17369 1 396 . 1 1 38 38 LEU CG C 13 25.062 0.016 . 1 . 1167 . . 38 LEU CG . 17369 1 397 . 1 1 38 38 LEU CD1 C 13 25.316 0.05 . 2 . 1169 . . 38 LEU CD1 . 17369 1 398 . 1 1 38 38 LEU CD2 C 13 26.407 0.002 . 2 . 1168 . . 38 LEU CD2 . 17369 1 399 . 1 1 38 38 LEU N N 15 114.352 0.012 . 1 . 301 . . 38 LEU N . 17369 1 400 . 1 1 39 39 ILE H H 1 9.322 0.007 . 1 . 29 . . 39 ILE H . 17369 1 401 . 1 1 39 39 ILE HA H 1 5.553 0.004 . 1 . 320 . . 39 ILE HA . 17369 1 402 . 1 1 39 39 ILE HB H 1 2.130 0.005 . 1 . 321 . . 39 ILE HB . 17369 1 403 . 1 1 39 39 ILE HG12 H 1 1.127 0.005 . 2 . 328 . . 39 ILE HG12 . 17369 1 404 . 1 1 39 39 ILE HG13 H 1 1.728 0.013 . 2 . 326 . . 39 ILE HG13 . 17369 1 405 . 1 1 39 39 ILE HG21 H 1 1.111 0.005 . 1 . 329 . . 39 ILE HG21 . 17369 1 406 . 1 1 39 39 ILE HG22 H 1 1.111 0.005 . 1 . 329 . . 39 ILE HG22 . 17369 1 407 . 1 1 39 39 ILE HG23 H 1 1.111 0.005 . 1 . 329 . . 39 ILE HG23 . 17369 1 408 . 1 1 39 39 ILE HD11 H 1 0.466 0.01 . 1 . 327 . . 39 ILE HD11 . 17369 1 409 . 1 1 39 39 ILE HD12 H 1 0.466 0.01 . 1 . 327 . . 39 ILE HD12 . 17369 1 410 . 1 1 39 39 ILE HD13 H 1 0.466 0.01 . 1 . 327 . . 39 ILE HD13 . 17369 1 411 . 1 1 39 39 ILE C C 13 172.591 0.05 . 1 . 319 . . 39 ILE C . 17369 1 412 . 1 1 39 39 ILE CA C 13 60.469 0.05 . 1 . 314 . . 39 ILE CA . 17369 1 413 . 1 1 39 39 ILE CB C 13 40.087 0.05 . 1 . 313 . . 39 ILE CB . 17369 1 414 . 1 1 39 39 ILE CG1 C 13 30.301 0.043 . 1 . 325 . . 39 ILE CG1 . 17369 1 415 . 1 1 39 39 ILE CG2 C 13 18.392 0.018 . 1 . 324 . . 39 ILE CG2 . 17369 1 416 . 1 1 39 39 ILE CD1 C 13 13.261 0.05 . 1 . 330 . . 39 ILE CD1 . 17369 1 417 . 1 1 39 39 ILE N N 15 119.955 0.03 . 1 . 308 . . 39 ILE N . 17369 1 418 . 1 1 40 40 ARG H H 1 9.121 0.005 . 1 . 30 . . 40 ARG H . 17369 1 419 . 1 1 40 40 ARG HA H 1 5.141 0.007 . 1 . 333 . . 40 ARG HA . 17369 1 420 . 1 1 40 40 ARG HB2 H 1 2.403 0.005 . 2 . 1096 . . 40 ARG HB2 . 17369 1 421 . 1 1 40 40 ARG HB3 H 1 1.293 0.005 . 2 . 1095 . . 40 ARG HB3 . 17369 1 422 . 1 1 40 40 ARG HD2 H 1 2.380 0.005 . 1 . 338 . . 40 ARG HD2 . 17369 1 423 . 1 1 40 40 ARG HD3 H 1 2.380 0.005 . 1 . 339 . . 40 ARG HD3 . 17369 1 424 . 1 1 40 40 ARG C C 13 175.432 0.05 . 1 . 332 . . 40 ARG C . 17369 1 425 . 1 1 40 40 ARG CA C 13 52.423 0.05 . 1 . 323 . . 40 ARG CA . 17369 1 426 . 1 1 40 40 ARG CB C 13 34.437 0.05 . 1 . 322 . . 40 ARG CB . 17369 1 427 . 1 1 40 40 ARG CG C 13 26.230 0.05 . 1 . 336 . . 40 ARG CG . 17369 1 428 . 1 1 40 40 ARG CD C 13 43.430 0.06 . 1 . 337 . . 40 ARG CD . 17369 1 429 . 1 1 40 40 ARG N N 15 124.177 0.041 . 1 . 318 . . 40 ARG N . 17369 1 430 . 1 1 41 41 GLU H H 1 8.835 0.006 . 1 . 31 . . 41 GLU H . 17369 1 431 . 1 1 41 41 GLU HA H 1 4.211 0.002 . 1 . 345 . . 41 GLU HA . 17369 1 432 . 1 1 41 41 GLU HB2 H 1 1.762 0.005 . 1 . 346 . . 41 GLU HB2 . 17369 1 433 . 1 1 41 41 GLU HB3 H 1 1.762 0.005 . 1 . 347 . . 41 GLU HB3 . 17369 1 434 . 1 1 41 41 GLU HG2 H 1 2.428 0.005 . 1 . 348 . . 41 GLU HG2 . 17369 1 435 . 1 1 41 41 GLU HG3 H 1 2.428 0.005 . 1 . 349 . . 41 GLU HG3 . 17369 1 436 . 1 1 41 41 GLU C C 13 176.568 0.05 . 1 . 341 . . 41 GLU C . 17369 1 437 . 1 1 41 41 GLU CA C 13 58.370 0.005 . 1 . 334 . . 41 GLU CA . 17369 1 438 . 1 1 41 41 GLU CB C 13 30.328 0.017 . 1 . 335 . . 41 GLU CB . 17369 1 439 . 1 1 41 41 GLU CG C 13 36.892 0.054 . 1 . 344 . . 41 GLU CG . 17369 1 440 . 1 1 41 41 GLU N N 15 121.812 0.049 . 1 . 331 . . 41 GLU N . 17369 1 441 . 1 1 42 42 SER H H 1 7.906 0.006 . 1 . 32 . . 42 SER H . 17369 1 442 . 1 1 42 42 SER HA H 1 4.713 0.011 . 1 . 354 . . 42 SER HA . 17369 1 443 . 1 1 42 42 SER HB2 H 1 3.439 0.005 . 2 . 1098 . . 42 SER HB2 . 17369 1 444 . 1 1 42 42 SER HB3 H 1 3.883 0.005 . 2 . 1097 . . 42 SER HB3 . 17369 1 445 . 1 1 42 42 SER C C 13 176.538 0.05 . 1 . 351 . . 42 SER C . 17369 1 446 . 1 1 42 42 SER CA C 13 57.201 0.002 . 1 . 343 . . 42 SER CA . 17369 1 447 . 1 1 42 42 SER CB C 13 63.813 0.05 . 1 . 342 . . 42 SER CB . 17369 1 448 . 1 1 42 42 SER N N 15 116.120 0.025 . 1 . 340 . . 42 SER N . 17369 1 449 . 1 1 43 43 GLU H H 1 10.838 0.003 . 1 . 33 . . 43 GLU H . 17369 1 450 . 1 1 43 43 GLU HA H 1 4.185 0.005 . 1 . 359 . . 43 GLU HA . 17369 1 451 . 1 1 43 43 GLU HB2 H 1 2.296 0.005 . 1 . 357 . . 43 GLU HB2 . 17369 1 452 . 1 1 43 43 GLU HB3 H 1 2.296 0.005 . 1 . 358 . . 43 GLU HB3 . 17369 1 453 . 1 1 43 43 GLU HG2 H 1 2.439 0.005 . 2 . 364 . . 43 GLU HG2 . 17369 1 454 . 1 1 43 43 GLU HG3 H 1 2.329 0.005 . 2 . 363 . . 43 GLU HG3 . 17369 1 455 . 1 1 43 43 GLU C C 13 178.416 0.05 . 1 . 356 . . 43 GLU C . 17369 1 456 . 1 1 43 43 GLU CA C 13 58.355 0.05 . 1 . 353 . . 43 GLU CA . 17369 1 457 . 1 1 43 43 GLU CB C 13 30.885 0.05 . 1 . 352 . . 43 GLU CB . 17369 1 458 . 1 1 43 43 GLU CG C 13 37.602 0.026 . 1 . 362 . . 43 GLU CG . 17369 1 459 . 1 1 43 43 GLU N N 15 131.516 0.032 . 1 . 350 . . 43 GLU N . 17369 1 460 . 1 1 44 44 THR H H 1 8.270 0.008 . 1 . 34 . . 44 THR H . 17369 1 461 . 1 1 44 44 THR HA H 1 4.184 0.005 . 1 . 369 . . 44 THR HA . 17369 1 462 . 1 1 44 44 THR HB H 1 4.184 0.005 . 1 . 371 . . 44 THR HB . 17369 1 463 . 1 1 44 44 THR HG21 H 1 1.270 0.005 . 1 . 372 . . 44 THR HG21 . 17369 1 464 . 1 1 44 44 THR HG22 H 1 1.270 0.005 . 1 . 372 . . 44 THR HG22 . 17369 1 465 . 1 1 44 44 THR HG23 H 1 1.270 0.005 . 1 . 372 . . 44 THR HG23 . 17369 1 466 . 1 1 44 44 THR C C 13 175.687 0.05 . 1 . 366 . . 44 THR C . 17369 1 467 . 1 1 44 44 THR CA C 13 63.845 0.05 . 1 . 360 . . 44 THR CA . 17369 1 468 . 1 1 44 44 THR CB C 13 70.477 0.05 . 1 . 361 . . 44 THR CB . 17369 1 469 . 1 1 44 44 THR CG2 C 13 22.413 0.016 . 1 . 370 . . 44 THR CG2 . 17369 1 470 . 1 1 44 44 THR N N 15 110.854 0.039 . 1 . 355 . . 44 THR N . 17369 1 471 . 1 1 45 45 THR H H 1 7.764 0.004 . 1 . 35 . . 45 THR H . 17369 1 472 . 1 1 45 45 THR HA H 1 4.401 0.009 . 1 . 378 . . 45 THR HA . 17369 1 473 . 1 1 45 45 THR HB H 1 3.629 0.005 . 1 . 379 . . 45 THR HB . 17369 1 474 . 1 1 45 45 THR HG21 H 1 1.031 0.014 . 1 . 380 . . 45 THR HG21 . 17369 1 475 . 1 1 45 45 THR HG22 H 1 1.031 0.014 . 1 . 380 . . 45 THR HG22 . 17369 1 476 . 1 1 45 45 THR HG23 H 1 1.031 0.014 . 1 . 380 . . 45 THR HG23 . 17369 1 477 . 1 1 45 45 THR C C 13 173.082 0.05 . 1 . 374 . . 45 THR C . 17369 1 478 . 1 1 45 45 THR CA C 13 61.310 0.064 . 1 . 367 . . 45 THR CA . 17369 1 479 . 1 1 45 45 THR CB C 13 70.139 0.05 . 1 . 368 . . 45 THR CB . 17369 1 480 . 1 1 45 45 THR CG2 C 13 21.930 0.062 . 1 . 377 . . 45 THR CG2 . 17369 1 481 . 1 1 45 45 THR N N 15 119.414 0.01 . 1 . 365 . . 45 THR N . 17369 1 482 . 1 1 46 46 LYS H H 1 8.540 0.004 . 1 . 36 . . 46 LYS H . 17369 1 483 . 1 1 46 46 LYS HA H 1 4.124 0.011 . 1 . 384 . . 46 LYS HA . 17369 1 484 . 1 1 46 46 LYS HB2 H 1 1.725 0.005 . 1 . 386 . . 46 LYS HB2 . 17369 1 485 . 1 1 46 46 LYS HB3 H 1 1.725 0.005 . 1 . 385 . . 46 LYS HB3 . 17369 1 486 . 1 1 46 46 LYS HG2 H 1 1.466 0.005 . 2 . 395 . . 46 LYS HG2 . 17369 1 487 . 1 1 46 46 LYS HG3 H 1 1.395 0.01 . 2 . 394 . . 46 LYS HG3 . 17369 1 488 . 1 1 46 46 LYS HD2 H 1 1.689 0.005 . 1 . 393 . . 46 LYS HD2 . 17369 1 489 . 1 1 46 46 LYS HD3 H 1 1.689 0.005 . 1 . 392 . . 46 LYS HD3 . 17369 1 490 . 1 1 46 46 LYS HE2 H 1 3.006 0.005 . 1 . 390 . . 46 LYS HE2 . 17369 1 491 . 1 1 46 46 LYS HE3 H 1 3.006 0.005 . 1 . 391 . . 46 LYS HE3 . 17369 1 492 . 1 1 46 46 LYS C C 13 178.204 0.05 . 1 . 382 . . 46 LYS C . 17369 1 493 . 1 1 46 46 LYS CA C 13 57.663 0.07 . 1 . 375 . . 46 LYS CA . 17369 1 494 . 1 1 46 46 LYS CB C 13 31.661 0.009 . 1 . 376 . . 46 LYS CB . 17369 1 495 . 1 1 46 46 LYS CG C 13 24.625 0.079 . 1 . 389 . . 46 LYS CG . 17369 1 496 . 1 1 46 46 LYS CD C 13 28.913 0.003 . 1 . 388 . . 46 LYS CD . 17369 1 497 . 1 1 46 46 LYS CE C 13 42.169 0.069 . 1 . 387 . . 46 LYS CE . 17369 1 498 . 1 1 46 46 LYS N N 15 128.096 0.011 . 1 . 373 . . 46 LYS N . 17369 1 499 . 1 1 47 47 GLY H H 1 8.808 0.002 . 1 . 37 . . 47 GLY H . 17369 1 500 . 1 1 47 47 GLY HA2 H 1 3.640 0.005 . 2 . 399 . . 47 GLY HA2 . 17369 1 501 . 1 1 47 47 GLY HA3 H 1 4.175 0.005 . 2 . 398 . . 47 GLY HA3 . 17369 1 502 . 1 1 47 47 GLY C C 13 173.166 0.05 . 1 . 397 . . 47 GLY C . 17369 1 503 . 1 1 47 47 GLY CA C 13 45.516 0.05 . 1 . 383 . . 47 GLY CA . 17369 1 504 . 1 1 47 47 GLY N N 15 114.114 0.017 . 1 . 381 . . 47 GLY N . 17369 1 505 . 1 1 48 48 ALA H H 1 7.555 0.002 . 1 . 38 . . 48 ALA H . 17369 1 506 . 1 1 48 48 ALA HA H 1 4.888 0.005 . 1 . 404 . . 48 ALA HA . 17369 1 507 . 1 1 48 48 ALA HB1 H 1 1.388 0.005 . 1 . 405 . . 48 ALA HB1 . 17369 1 508 . 1 1 48 48 ALA HB2 H 1 1.388 0.005 . 1 . 405 . . 48 ALA HB2 . 17369 1 509 . 1 1 48 48 ALA HB3 H 1 1.388 0.005 . 1 . 405 . . 48 ALA HB3 . 17369 1 510 . 1 1 48 48 ALA C C 13 176.070 0.05 . 1 . 403 . . 48 ALA C . 17369 1 511 . 1 1 48 48 ALA CA C 13 49.758 0.05 . 1 . 400 . . 48 ALA CA . 17369 1 512 . 1 1 48 48 ALA CB C 13 20.104 0.05 . 1 . 401 . . 48 ALA CB . 17369 1 513 . 1 1 48 48 ALA N N 15 121.219 0.007 . 1 . 396 . . 48 ALA N . 17369 1 514 . 1 1 49 49 TYR H H 1 8.942 0.003 . 1 . 39 . . 49 TYR H . 17369 1 515 . 1 1 49 49 TYR HA H 1 5.195 0.005 . 1 . 410 . . 49 TYR HA . 17369 1 516 . 1 1 49 49 TYR HB2 H 1 3.195 0.005 . 2 . 412 . . 49 TYR HB2 . 17369 1 517 . 1 1 49 49 TYR HB3 H 1 2.656 0.005 . 2 . 411 . . 49 TYR HB3 . 17369 1 518 . 1 1 49 49 TYR HD1 H 1 6.963 0.004 . 3 . 974 . . 49 TYR HD1 . 17369 1 519 . 1 1 49 49 TYR HD2 H 1 6.963 0.004 . 3 . 974 . . 49 TYR HD2 . 17369 1 520 . 1 1 49 49 TYR HE1 H 1 7.157 0.002 . 3 . 976 . . 49 TYR HE1 . 17369 1 521 . 1 1 49 49 TYR HE2 H 1 7.157 0.002 . 3 . 976 . . 49 TYR HE2 . 17369 1 522 . 1 1 49 49 TYR C C 13 174.271 0.05 . 1 . 409 . . 49 TYR C . 17369 1 523 . 1 1 49 49 TYR CA C 13 57.030 0.05 . 1 . 407 . . 49 TYR CA . 17369 1 524 . 1 1 49 49 TYR CB C 13 42.386 0.038 . 1 . 406 . . 49 TYR CB . 17369 1 525 . 1 1 49 49 TYR CD1 C 13 132.374 0.05 . 3 . 975 . . 49 TYR CD1 . 17369 1 526 . 1 1 49 49 TYR CD2 C 13 132.374 0.05 . 3 . 975 . . 49 TYR CD2 . 17369 1 527 . 1 1 49 49 TYR CE1 C 13 118.725 0.05 . 3 . 977 . . 49 TYR CE1 . 17369 1 528 . 1 1 49 49 TYR CE2 C 13 118.725 0.05 . 3 . 977 . . 49 TYR CE2 . 17369 1 529 . 1 1 49 49 TYR N N 15 117.938 0.015 . 1 . 402 . . 49 TYR N . 17369 1 530 . 1 1 50 50 SER H H 1 9.782 0.006 . 1 . 40 . . 50 SER H . 17369 1 531 . 1 1 50 50 SER HA H 1 5.638 0.005 . 1 . 417 . . 50 SER HA . 17369 1 532 . 1 1 50 50 SER HB2 H 1 3.892 0.005 . 1 . 418 . . 50 SER HB2 . 17369 1 533 . 1 1 50 50 SER HB3 H 1 3.892 0.005 . 1 . 419 . . 50 SER HB3 . 17369 1 534 . 1 1 50 50 SER C C 13 172.379 0.05 . 1 . 416 . . 50 SER C . 17369 1 535 . 1 1 50 50 SER CA C 13 57.083 0.05 . 1 . 414 . . 50 SER CA . 17369 1 536 . 1 1 50 50 SER CB C 13 65.256 0.05 . 1 . 413 . . 50 SER CB . 17369 1 537 . 1 1 50 50 SER N N 15 117.248 0.011 . 1 . 408 . . 50 SER N . 17369 1 538 . 1 1 51 51 LEU H H 1 9.708 0.003 . 1 . 41 . . 51 LEU H . 17369 1 539 . 1 1 51 51 LEU HA H 1 5.229 0.011 . 1 . 426 . . 51 LEU HA . 17369 1 540 . 1 1 51 51 LEU HB2 H 1 1.970 0.005 . 2 . 425 . . 51 LEU HB2 . 17369 1 541 . 1 1 51 51 LEU HB3 H 1 1.283 0.005 . 2 . 424 . . 51 LEU HB3 . 17369 1 542 . 1 1 51 51 LEU HG H 1 1.495 0.005 . 1 . 434 . . 51 LEU HG . 17369 1 543 . 1 1 51 51 LEU HD11 H 1 0.427 0.009 . 2 . 432 . . 51 LEU HD11 . 17369 1 544 . 1 1 51 51 LEU HD12 H 1 0.427 0.009 . 2 . 432 . . 51 LEU HD12 . 17369 1 545 . 1 1 51 51 LEU HD13 H 1 0.427 0.009 . 2 . 432 . . 51 LEU HD13 . 17369 1 546 . 1 1 51 51 LEU HD21 H 1 0.729 0.015 . 2 . 431 . . 51 LEU HD21 . 17369 1 547 . 1 1 51 51 LEU HD22 H 1 0.729 0.015 . 2 . 431 . . 51 LEU HD22 . 17369 1 548 . 1 1 51 51 LEU HD23 H 1 0.729 0.015 . 2 . 431 . . 51 LEU HD23 . 17369 1 549 . 1 1 51 51 LEU C C 13 174.895 0.05 . 1 . 423 . . 51 LEU C . 17369 1 550 . 1 1 51 51 LEU CA C 13 53.575 0.051 . 1 . 420 . . 51 LEU CA . 17369 1 551 . 1 1 51 51 LEU CB C 13 44.017 0.05 . 1 . 421 . . 51 LEU CB . 17369 1 552 . 1 1 51 51 LEU CG C 13 27.680 0.05 . 1 . 433 . . 51 LEU CG . 17369 1 553 . 1 1 51 51 LEU CD1 C 13 27.254 0.004 . 2 . 429 . . 51 LEU CD1 . 17369 1 554 . 1 1 51 51 LEU CD2 C 13 23.783 0.069 . 2 . 430 . . 51 LEU CD2 . 17369 1 555 . 1 1 51 51 LEU N N 15 129.111 0.009 . 1 . 415 . . 51 LEU N . 17369 1 556 . 1 1 52 52 SER H H 1 9.126 0.004 . 1 . 42 . . 52 SER H . 17369 1 557 . 1 1 52 52 SER HA H 1 5.328 0.005 . 1 . 437 . . 52 SER HA . 17369 1 558 . 1 1 52 52 SER HB2 H 1 3.398 0.005 . 1 . 439 . . 52 SER HB2 . 17369 1 559 . 1 1 52 52 SER HB3 H 1 3.398 0.005 . 1 . 438 . . 52 SER HB3 . 17369 1 560 . 1 1 52 52 SER C C 13 172.332 0.05 . 1 . 436 . . 52 SER C . 17369 1 561 . 1 1 52 52 SER CA C 13 58.570 0.05 . 1 . 427 . . 52 SER CA . 17369 1 562 . 1 1 52 52 SER CB C 13 65.185 0.05 . 1 . 428 . . 52 SER CB . 17369 1 563 . 1 1 52 52 SER N N 15 125.746 0.036 . 1 . 422 . . 52 SER N . 17369 1 564 . 1 1 53 53 ILE H H 1 9.055 0.006 . 1 . 43 . . 53 ILE H . 17369 1 565 . 1 1 53 53 ILE HA H 1 4.790 0.008 . 1 . 444 . . 53 ILE HA . 17369 1 566 . 1 1 53 53 ILE HB H 1 1.412 0.008 . 1 . 445 . . 53 ILE HB . 17369 1 567 . 1 1 53 53 ILE HG21 H 1 0.667 0.014 . 1 . 450 . . 53 ILE HG21 . 17369 1 568 . 1 1 53 53 ILE HG22 H 1 0.667 0.014 . 1 . 450 . . 53 ILE HG22 . 17369 1 569 . 1 1 53 53 ILE HG23 H 1 0.667 0.014 . 1 . 450 . . 53 ILE HG23 . 17369 1 570 . 1 1 53 53 ILE HD11 H 1 0.722 0.012 . 1 . 1101 . . 53 ILE HD11 . 17369 1 571 . 1 1 53 53 ILE HD12 H 1 0.722 0.012 . 1 . 1101 . . 53 ILE HD12 . 17369 1 572 . 1 1 53 53 ILE HD13 H 1 0.722 0.012 . 1 . 1101 . . 53 ILE HD13 . 17369 1 573 . 1 1 53 53 ILE C C 13 174.371 0.05 . 1 . 443 . . 53 ILE C . 17369 1 574 . 1 1 53 53 ILE CA C 13 59.819 0.078 . 1 . 440 . . 53 ILE CA . 17369 1 575 . 1 1 53 53 ILE CB C 13 44.055 0.025 . 1 . 441 . . 53 ILE CB . 17369 1 576 . 1 1 53 53 ILE CG1 C 13 27.452 0.05 . 1 . 448 . . 53 ILE CG1 . 17369 1 577 . 1 1 53 53 ILE CG2 C 13 16.871 0.022 . 1 . 449 . . 53 ILE CG2 . 17369 1 578 . 1 1 53 53 ILE CD1 C 13 16.434 0.078 . 1 . 1102 . . 53 ILE CD1 . 17369 1 579 . 1 1 53 53 ILE N N 15 123.527 0.013 . 1 . 435 . . 53 ILE N . 17369 1 580 . 1 1 54 54 ARG H H 1 8.987 0.006 . 1 . 44 . . 54 ARG H . 17369 1 581 . 1 1 54 54 ARG HA H 1 4.390 0.004 . 1 . 455 . . 54 ARG HA . 17369 1 582 . 1 1 54 54 ARG HB2 H 1 1.327 0.005 . 1 . 456 . . 54 ARG HB2 . 17369 1 583 . 1 1 54 54 ARG HB3 H 1 1.327 0.005 . 1 . 457 . . 54 ARG HB3 . 17369 1 584 . 1 1 54 54 ARG HG2 H 1 1.659 0.005 . 1 . 1104 . . 54 ARG HG2 . 17369 1 585 . 1 1 54 54 ARG HG3 H 1 1.659 0.005 . 1 . 1105 . . 54 ARG HG3 . 17369 1 586 . 1 1 54 54 ARG HD2 H 1 3.149 0.015 . 2 . 460 . . 54 ARG HD2 . 17369 1 587 . 1 1 54 54 ARG HD3 H 1 2.833 0.009 . 2 . 459 . . 54 ARG HD3 . 17369 1 588 . 1 1 54 54 ARG C C 13 172.700 0.05 . 1 . 452 . . 54 ARG C . 17369 1 589 . 1 1 54 54 ARG CA C 13 56.448 0.05 . 1 . 446 . . 54 ARG CA . 17369 1 590 . 1 1 54 54 ARG CB C 13 31.730 0.017 . 1 . 447 . . 54 ARG CB . 17369 1 591 . 1 1 54 54 ARG CG C 13 28.243 0.009 . 1 . 1103 . . 54 ARG CG . 17369 1 592 . 1 1 54 54 ARG CD C 13 43.946 0.073 . 1 . 458 . . 54 ARG CD . 17369 1 593 . 1 1 54 54 ARG N N 15 127.175 0.03 . 1 . 442 . . 54 ARG N . 17369 1 594 . 1 1 55 55 ASP H H 1 9.140 0.003 . 1 . 45 . . 55 ASP H . 17369 1 595 . 1 1 55 55 ASP HA H 1 5.353 0.003 . 1 . 465 . . 55 ASP HA . 17369 1 596 . 1 1 55 55 ASP HB2 H 1 1.781 0.005 . 2 . 1100 . . 55 ASP HB2 . 17369 1 597 . 1 1 55 55 ASP HB3 H 1 2.302 0.014 . 2 . 1099 . . 55 ASP HB3 . 17369 1 598 . 1 1 55 55 ASP C C 13 174.533 0.05 . 1 . 462 . . 55 ASP C . 17369 1 599 . 1 1 55 55 ASP CA C 13 51.879 0.05 . 1 . 454 . . 55 ASP CA . 17369 1 600 . 1 1 55 55 ASP CB C 13 45.215 0.043 . 1 . 453 . . 55 ASP CB . 17369 1 601 . 1 1 55 55 ASP N N 15 130.098 0.023 . 1 . 451 . . 55 ASP N . 17369 1 602 . 1 1 56 56 TRP H H 1 8.421 0.006 . 1 . 46 . . 56 TRP H . 17369 1 603 . 1 1 56 56 TRP HA H 1 4.901 0.005 . 1 . 470 . . 56 TRP HA . 17369 1 604 . 1 1 56 56 TRP HB2 H 1 3.253 0.005 . 1 . 472 . . 56 TRP HB2 . 17369 1 605 . 1 1 56 56 TRP HB3 H 1 3.253 0.005 . 1 . 471 . . 56 TRP HB3 . 17369 1 606 . 1 1 56 56 TRP HD1 H 1 7.370 0.001 . 1 . 996 . . 56 TRP HD1 . 17369 1 607 . 1 1 56 56 TRP HE1 H 1 10.267 0.001 . 1 . 1004 . . 56 TRP HE1 . 17369 1 608 . 1 1 56 56 TRP HE3 H 1 7.271 0.001 . 1 . 1011 . . 56 TRP HE3 . 17369 1 609 . 1 1 56 56 TRP HZ2 H 1 7.419 0.003 . 1 . 1005 . . 56 TRP HZ2 . 17369 1 610 . 1 1 56 56 TRP HZ3 H 1 7.058 0.002 . 1 . 1009 . . 56 TRP HZ3 . 17369 1 611 . 1 1 56 56 TRP HH2 H 1 7.188 0.007 . 1 . 1007 . . 56 TRP HH2 . 17369 1 612 . 1 1 56 56 TRP C C 13 174.963 0.05 . 1 . 467 . . 56 TRP C . 17369 1 613 . 1 1 56 56 TRP CA C 13 57.853 0.05 . 1 . 463 . . 56 TRP CA . 17369 1 614 . 1 1 56 56 TRP CB C 13 33.072 0.014 . 1 . 464 . . 56 TRP CB . 17369 1 615 . 1 1 56 56 TRP CD1 C 13 127.126 0.05 . 1 . 997 . . 56 TRP CD1 . 17369 1 616 . 1 1 56 56 TRP CE3 C 13 120.246 0.05 . 1 . 1012 . . 56 TRP CE3 . 17369 1 617 . 1 1 56 56 TRP CZ2 C 13 114.580 0.05 . 1 . 1006 . . 56 TRP CZ2 . 17369 1 618 . 1 1 56 56 TRP CZ3 C 13 122.007 0.05 . 1 . 1010 . . 56 TRP CZ3 . 17369 1 619 . 1 1 56 56 TRP CH2 C 13 124.443 0.05 . 1 . 1008 . . 56 TRP CH2 . 17369 1 620 . 1 1 56 56 TRP N N 15 121.048 0.054 . 1 . 461 . . 56 TRP N . 17369 1 621 . 1 1 56 56 TRP NE1 N 15 130.432 0.05 . 1 . 102 . . 56 TRP NE1 . 17369 1 622 . 1 1 57 57 ASP H H 1 6.707 0.004 . 1 . 47 . . 57 ASP H . 17369 1 623 . 1 1 57 57 ASP HA H 1 3.875 0.005 . 1 . 475 . . 57 ASP HA . 17369 1 624 . 1 1 57 57 ASP HB2 H 1 2.765 0.005 . 2 . 477 . . 57 ASP HB2 . 17369 1 625 . 1 1 57 57 ASP HB3 H 1 2.543 0.005 . 2 . 476 . . 57 ASP HB3 . 17369 1 626 . 1 1 57 57 ASP C C 13 173.868 0.05 . 1 . 474 . . 57 ASP C . 17369 1 627 . 1 1 57 57 ASP CA C 13 53.573 0.05 . 1 . 468 . . 57 ASP CA . 17369 1 628 . 1 1 57 57 ASP CB C 13 43.397 0.05 . 1 . 469 . . 57 ASP CB . 17369 1 629 . 1 1 57 57 ASP N N 15 122.824 0.015 . 1 . 466 . . 57 ASP N . 17369 1 630 . 1 1 58 58 ASP H H 1 7.869 0.004 . 1 . 48 . . 58 ASP H . 17369 1 631 . 1 1 58 58 ASP HA H 1 3.860 0.005 . 1 . 482 . . 58 ASP HA . 17369 1 632 . 1 1 58 58 ASP HB2 H 1 2.560 0.005 . 2 . 484 . . 58 ASP HB2 . 17369 1 633 . 1 1 58 58 ASP HB3 H 1 2.669 0.005 . 2 . 483 . . 58 ASP HB3 . 17369 1 634 . 1 1 58 58 ASP C C 13 176.287 0.05 . 1 . 481 . . 58 ASP C . 17369 1 635 . 1 1 58 58 ASP CA C 13 55.603 0.05 . 1 . 478 . . 58 ASP CA . 17369 1 636 . 1 1 58 58 ASP CB C 13 40.679 0.05 . 1 . 479 . . 58 ASP CB . 17369 1 637 . 1 1 58 58 ASP N N 15 115.328 0.007 . 1 . 473 . . 58 ASP N . 17369 1 638 . 1 1 59 59 MET H H 1 8.171 0.004 . 1 . 49 . . 59 MET H . 17369 1 639 . 1 1 59 59 MET HA H 1 4.368 0.012 . 1 . 491 . . 59 MET HA . 17369 1 640 . 1 1 59 59 MET HB2 H 1 1.885 0.005 . 1 . 490 . . 59 MET HB2 . 17369 1 641 . 1 1 59 59 MET HB3 H 1 1.885 0.005 . 1 . 489 . . 59 MET HB3 . 17369 1 642 . 1 1 59 59 MET HG2 H 1 2.371 0.007 . 2 . 494 . . 59 MET HG2 . 17369 1 643 . 1 1 59 59 MET HG3 H 1 2.479 0.015 . 2 . 493 . . 59 MET HG3 . 17369 1 644 . 1 1 59 59 MET C C 13 177.635 0.05 . 1 . 488 . . 59 MET C . 17369 1 645 . 1 1 59 59 MET CA C 13 56.777 0.056 . 1 . 485 . . 59 MET CA . 17369 1 646 . 1 1 59 59 MET CB C 13 33.574 0.05 . 1 . 486 . . 59 MET CB . 17369 1 647 . 1 1 59 59 MET CG C 13 32.182 0.046 . 1 . 492 . . 59 MET CG . 17369 1 648 . 1 1 59 59 MET N N 15 118.861 0.008 . 1 . 480 . . 59 MET N . 17369 1 649 . 1 1 60 60 LYS H H 1 9.207 0.003 . 1 . 50 . . 60 LYS H . 17369 1 650 . 1 1 60 60 LYS HA H 1 4.053 0.003 . 1 . 500 . . 60 LYS HA . 17369 1 651 . 1 1 60 60 LYS HB2 H 1 1.207 0.005 . 2 . 502 . . 60 LYS HB2 . 17369 1 652 . 1 1 60 60 LYS HB3 H 1 1.095 0.005 . 2 . 501 . . 60 LYS HB3 . 17369 1 653 . 1 1 60 60 LYS HG2 H 1 1.081 0.005 . 1 . 510 . . 60 LYS HG2 . 17369 1 654 . 1 1 60 60 LYS HG3 H 1 1.081 0.005 . 1 . 511 . . 60 LYS HG3 . 17369 1 655 . 1 1 60 60 LYS HD2 H 1 1.108 0.005 . 2 . 509 . . 60 LYS HD2 . 17369 1 656 . 1 1 60 60 LYS HD3 H 1 0.946 0.005 . 2 . 508 . . 60 LYS HD3 . 17369 1 657 . 1 1 60 60 LYS HE2 H 1 2.503 0.005 . 2 . 507 . . 60 LYS HE2 . 17369 1 658 . 1 1 60 60 LYS HE3 H 1 2.291 0.005 . 2 . 506 . . 60 LYS HE3 . 17369 1 659 . 1 1 60 60 LYS C C 13 177.435 0.05 . 1 . 498 . . 60 LYS C . 17369 1 660 . 1 1 60 60 LYS CA C 13 56.389 0.05 . 1 . 496 . . 60 LYS CA . 17369 1 661 . 1 1 60 60 LYS CB C 13 33.576 0.05 . 1 . 495 . . 60 LYS CB . 17369 1 662 . 1 1 60 60 LYS CG C 13 24.671 0.074 . 1 . 503 . . 60 LYS CG . 17369 1 663 . 1 1 60 60 LYS CD C 13 28.692 0.029 . 1 . 505 . . 60 LYS CD . 17369 1 664 . 1 1 60 60 LYS CE C 13 41.066 0.021 . 1 . 504 . . 60 LYS CE . 17369 1 665 . 1 1 60 60 LYS N N 15 119.077 0.014 . 1 . 487 . . 60 LYS N . 17369 1 666 . 1 1 61 61 GLY H H 1 7.456 0.004 . 1 . 51 . . 61 GLY H . 17369 1 667 . 1 1 61 61 GLY HA2 H 1 3.260 0.005 . 2 . 517 . . 61 GLY HA2 . 17369 1 668 . 1 1 61 61 GLY HA3 H 1 3.968 0.005 . 2 . 516 . . 61 GLY HA3 . 17369 1 669 . 1 1 61 61 GLY C C 13 175.447 0.05 . 1 . 513 . . 61 GLY C . 17369 1 670 . 1 1 61 61 GLY CA C 13 45.197 0.05 . 1 . 499 . . 61 GLY CA . 17369 1 671 . 1 1 61 61 GLY N N 15 108.827 0.027 . 1 . 497 . . 61 GLY N . 17369 1 672 . 1 1 62 62 ASP H H 1 8.846 0.003 . 1 . 52 . . 62 ASP H . 17369 1 673 . 1 1 62 62 ASP HA H 1 5.125 0.005 . 1 . 522 . . 62 ASP HA . 17369 1 674 . 1 1 62 62 ASP HB2 H 1 2.726 0.005 . 2 . 524 . . 62 ASP HB2 . 17369 1 675 . 1 1 62 62 ASP HB3 H 1 2.389 0.005 . 2 . 523 . . 62 ASP HB3 . 17369 1 676 . 1 1 62 62 ASP C C 13 175.145 0.05 . 1 . 519 . . 62 ASP C . 17369 1 677 . 1 1 62 62 ASP CA C 13 55.542 0.05 . 1 . 514 . . 62 ASP CA . 17369 1 678 . 1 1 62 62 ASP CB C 13 41.634 0.05 . 1 . 515 . . 62 ASP CB . 17369 1 679 . 1 1 62 62 ASP N N 15 127.031 0.013 . 1 . 512 . . 62 ASP N . 17369 1 680 . 1 1 63 63 HIS H H 1 8.507 0.003 . 1 . 53 . . 63 HIS H . 17369 1 681 . 1 1 63 63 HIS HA H 1 4.735 0.005 . 1 . 527 . . 63 HIS HA . 17369 1 682 . 1 1 63 63 HIS HB2 H 1 2.938 0.005 . 2 . 529 . . 63 HIS HB2 . 17369 1 683 . 1 1 63 63 HIS HB3 H 1 3.144 0.005 . 2 . 528 . . 63 HIS HB3 . 17369 1 684 . 1 1 63 63 HIS HD2 H 1 6.515 0.008 . 1 . 1042 . . 63 HIS HD2 . 17369 1 685 . 1 1 63 63 HIS C C 13 170.978 0.05 . 1 . 526 . . 63 HIS C . 17369 1 686 . 1 1 63 63 HIS CA C 13 55.845 0.05 . 1 . 520 . . 63 HIS CA . 17369 1 687 . 1 1 63 63 HIS CB C 13 29.594 0.032 . 1 . 521 . . 63 HIS CB . 17369 1 688 . 1 1 63 63 HIS CD2 C 13 127.928 0.05 . 1 . 1043 . . 63 HIS CD2 . 17369 1 689 . 1 1 63 63 HIS N N 15 119.956 0.012 . 1 . 518 . . 63 HIS N . 17369 1 690 . 1 1 64 64 VAL H H 1 8.675 0.002 . 1 . 54 . . 64 VAL H . 17369 1 691 . 1 1 64 64 VAL HA H 1 4.785 0.005 . 1 . 534 . . 64 VAL HA . 17369 1 692 . 1 1 64 64 VAL HB H 1 1.634 0.014 . 1 . 535 . . 64 VAL HB . 17369 1 693 . 1 1 64 64 VAL HG11 H 1 0.749 0.001 . 2 . 1171 . . 64 VAL HG11 . 17369 1 694 . 1 1 64 64 VAL HG12 H 1 0.749 0.001 . 2 . 1171 . . 64 VAL HG12 . 17369 1 695 . 1 1 64 64 VAL HG13 H 1 0.749 0.001 . 2 . 1171 . . 64 VAL HG13 . 17369 1 696 . 1 1 64 64 VAL HG21 H 1 0.168 0.011 . 2 . 1170 . . 64 VAL HG21 . 17369 1 697 . 1 1 64 64 VAL HG22 H 1 0.168 0.011 . 2 . 1170 . . 64 VAL HG22 . 17369 1 698 . 1 1 64 64 VAL HG23 H 1 0.168 0.011 . 2 . 1170 . . 64 VAL HG23 . 17369 1 699 . 1 1 64 64 VAL C C 13 174.931 0.05 . 1 . 533 . . 64 VAL C . 17369 1 700 . 1 1 64 64 VAL CA C 13 60.267 0.05 . 1 . 530 . . 64 VAL CA . 17369 1 701 . 1 1 64 64 VAL CB C 13 34.685 0.059 . 1 . 531 . . 64 VAL CB . 17369 1 702 . 1 1 64 64 VAL CG1 C 13 22.485 0.055 . 1 . 539 . . 64 VAL CG1 . 17369 1 703 . 1 1 64 64 VAL CG2 C 13 22.485 0.055 . 1 . 538 . . 64 VAL CG2 . 17369 1 704 . 1 1 64 64 VAL N N 15 119.910 0.027 . 1 . 525 . . 64 VAL N . 17369 1 705 . 1 1 65 65 LYS H H 1 8.615 0.007 . 1 . 55 . . 65 LYS H . 17369 1 706 . 1 1 65 65 LYS HA H 1 4.453 0.005 . 1 . 544 . . 65 LYS HA . 17369 1 707 . 1 1 65 65 LYS HB2 H 1 1.450 0.005 . 2 . 546 . . 65 LYS HB2 . 17369 1 708 . 1 1 65 65 LYS HB3 H 1 1.715 0.005 . 2 . 545 . . 65 LYS HB3 . 17369 1 709 . 1 1 65 65 LYS C C 13 174.096 0.05 . 1 . 541 . . 65 LYS C . 17369 1 710 . 1 1 65 65 LYS CA C 13 55.234 0.05 . 1 . 537 . . 65 LYS CA . 17369 1 711 . 1 1 65 65 LYS CB C 13 38.273 0.05 . 1 . 536 . . 65 LYS CB . 17369 1 712 . 1 1 65 65 LYS N N 15 126.134 0.045 . 1 . 532 . . 65 LYS N . 17369 1 713 . 1 1 66 66 HIS H H 1 8.563 0.004 . 1 . 56 . . 66 HIS H . 17369 1 714 . 1 1 66 66 HIS HA H 1 5.718 0.005 . 1 . 551 . . 66 HIS HA . 17369 1 715 . 1 1 66 66 HIS HD2 H 1 6.896 0.001 . 1 . 1017 . . 66 HIS HD2 . 17369 1 716 . 1 1 66 66 HIS HE1 H 1 7.931 0.002 . 1 . 1018 . . 66 HIS HE1 . 17369 1 717 . 1 1 66 66 HIS C C 13 174.103 0.05 . 1 . 548 . . 66 HIS C . 17369 1 718 . 1 1 66 66 HIS CA C 13 54.306 0.014 . 1 . 542 . . 66 HIS CA . 17369 1 719 . 1 1 66 66 HIS CB C 13 34.404 0.003 . 1 . 543 . . 66 HIS CB . 17369 1 720 . 1 1 66 66 HIS CE1 C 13 137.809 0.05 . 1 . 1019 . . 66 HIS CE1 . 17369 1 721 . 1 1 66 66 HIS N N 15 119.074 0.021 . 1 . 540 . . 66 HIS N . 17369 1 722 . 1 1 67 67 TYR H H 1 9.891 0.004 . 1 . 57 . . 67 TYR H . 17369 1 723 . 1 1 67 67 TYR HA H 1 5.001 0.005 . 1 . 554 . . 67 TYR HA . 17369 1 724 . 1 1 67 67 TYR HB2 H 1 2.841 0.005 . 1 . 555 . . 67 TYR HB2 . 17369 1 725 . 1 1 67 67 TYR HB3 H 1 2.841 0.005 . 1 . 556 . . 67 TYR HB3 . 17369 1 726 . 1 1 67 67 TYR HD1 H 1 6.888 0.004 . 3 . 978 . . 67 TYR HD1 . 17369 1 727 . 1 1 67 67 TYR HD2 H 1 6.888 0.004 . 3 . 978 . . 67 TYR HD2 . 17369 1 728 . 1 1 67 67 TYR HE1 H 1 6.563 0.002 . 3 . 980 . . 67 TYR HE1 . 17369 1 729 . 1 1 67 67 TYR HE2 H 1 6.563 0.002 . 3 . 980 . . 67 TYR HE2 . 17369 1 730 . 1 1 67 67 TYR C C 13 175.037 0.05 . 1 . 553 . . 67 TYR C . 17369 1 731 . 1 1 67 67 TYR CA C 13 56.880 0.05 . 1 . 549 . . 67 TYR CA . 17369 1 732 . 1 1 67 67 TYR CB C 13 41.763 0.011 . 1 . 550 . . 67 TYR CB . 17369 1 733 . 1 1 67 67 TYR CD1 C 13 133.252 0.05 . 3 . 979 . . 67 TYR CD1 . 17369 1 734 . 1 1 67 67 TYR CD2 C 13 133.252 0.05 . 3 . 979 . . 67 TYR CD2 . 17369 1 735 . 1 1 67 67 TYR CE1 C 13 118.085 0.05 . 3 . 981 . . 67 TYR CE1 . 17369 1 736 . 1 1 67 67 TYR CE2 C 13 118.085 0.05 . 3 . 981 . . 67 TYR CE2 . 17369 1 737 . 1 1 67 67 TYR N N 15 121.815 0.025 . 1 . 547 . . 67 TYR N . 17369 1 738 . 1 1 68 68 LYS H H 1 9.723 0.001 . 1 . 58 . . 68 LYS H . 17369 1 739 . 1 1 68 68 LYS HA H 1 4.565 0.003 . 1 . 561 . . 68 LYS HA . 17369 1 740 . 1 1 68 68 LYS HB2 H 1 1.462 0.005 . 2 . 563 . . 68 LYS HB2 . 17369 1 741 . 1 1 68 68 LYS HB3 H 1 1.109 0.005 . 2 . 562 . . 68 LYS HB3 . 17369 1 742 . 1 1 68 68 LYS HG2 H 1 0.881 0.015 . 1 . 568 . . 68 LYS HG2 . 17369 1 743 . 1 1 68 68 LYS HG3 H 1 0.881 0.015 . 1 . 569 . . 68 LYS HG3 . 17369 1 744 . 1 1 68 68 LYS HD2 H 1 1.186 0.004 . 1 . 570 . . 68 LYS HD2 . 17369 1 745 . 1 1 68 68 LYS HD3 H 1 1.186 0.004 . 1 . 571 . . 68 LYS HD3 . 17369 1 746 . 1 1 68 68 LYS HE2 H 1 1.909 0.014 . 2 . 1108 . . 68 LYS HE2 . 17369 1 747 . 1 1 68 68 LYS HE3 H 1 2.054 0.008 . 2 . 1106 . . 68 LYS HE3 . 17369 1 748 . 1 1 68 68 LYS C C 13 175.587 0.05 . 1 . 560 . . 68 LYS C . 17369 1 749 . 1 1 68 68 LYS CA C 13 56.604 0.046 . 1 . 558 . . 68 LYS CA . 17369 1 750 . 1 1 68 68 LYS CB C 13 32.704 0.05 . 1 . 557 . . 68 LYS CB . 17369 1 751 . 1 1 68 68 LYS CG C 13 24.739 0.053 . 1 . 564 . . 68 LYS CG . 17369 1 752 . 1 1 68 68 LYS CD C 13 28.690 0.078 . 1 . 565 . . 68 LYS CD . 17369 1 753 . 1 1 68 68 LYS CE C 13 40.794 0.015 . 1 . 1107 . . 68 LYS CE . 17369 1 754 . 1 1 68 68 LYS N N 15 125.057 0.015 . 1 . 552 . . 68 LYS N . 17369 1 755 . 1 1 69 69 ILE H H 1 9.105 0.008 . 1 . 59 . . 69 ILE H . 17369 1 756 . 1 1 69 69 ILE HA H 1 4.388 0.006 . 1 . 575 . . 69 ILE HA . 17369 1 757 . 1 1 69 69 ILE HB H 1 1.773 0.005 . 1 . 574 . . 69 ILE HB . 17369 1 758 . 1 1 69 69 ILE HG12 H 1 1.566 0.005 . 1 . 583 . . 69 ILE HG12 . 17369 1 759 . 1 1 69 69 ILE HG13 H 1 1.566 0.005 . 1 . 584 . . 69 ILE HG13 . 17369 1 760 . 1 1 69 69 ILE HG21 H 1 0.888 0.011 . 1 . 579 . . 69 ILE HG21 . 17369 1 761 . 1 1 69 69 ILE HG22 H 1 0.888 0.011 . 1 . 579 . . 69 ILE HG22 . 17369 1 762 . 1 1 69 69 ILE HG23 H 1 0.888 0.011 . 1 . 579 . . 69 ILE HG23 . 17369 1 763 . 1 1 69 69 ILE HD11 H 1 0.754 0.001 . 1 . 581 . . 69 ILE HD11 . 17369 1 764 . 1 1 69 69 ILE HD12 H 1 0.754 0.001 . 1 . 581 . . 69 ILE HD12 . 17369 1 765 . 1 1 69 69 ILE HD13 H 1 0.754 0.001 . 1 . 581 . . 69 ILE HD13 . 17369 1 766 . 1 1 69 69 ILE C C 13 175.331 0.05 . 1 . 573 . . 69 ILE C . 17369 1 767 . 1 1 69 69 ILE CA C 13 60.227 0.003 . 1 . 566 . . 69 ILE CA . 17369 1 768 . 1 1 69 69 ILE CB C 13 39.395 0.05 . 1 . 567 . . 69 ILE CB . 17369 1 769 . 1 1 69 69 ILE CG1 C 13 26.720 0.05 . 1 . 582 . . 69 ILE CG1 . 17369 1 770 . 1 1 69 69 ILE CG2 C 13 18.529 0.071 . 1 . 578 . . 69 ILE CG2 . 17369 1 771 . 1 1 69 69 ILE CD1 C 13 15.814 0.055 . 1 . 580 . . 69 ILE CD1 . 17369 1 772 . 1 1 69 69 ILE N N 15 126.707 0.035 . 1 . 559 . . 69 ILE N . 17369 1 773 . 1 1 70 70 ARG H H 1 8.206 0.005 . 1 . 60 . . 70 ARG H . 17369 1 774 . 1 1 70 70 ARG HA H 1 4.594 0.004 . 1 . 587 . . 70 ARG HA . 17369 1 775 . 1 1 70 70 ARG HB2 H 1 0.676 0.008 . 2 . 1110 . . 70 ARG HB2 . 17369 1 776 . 1 1 70 70 ARG HB3 H 1 1.550 0.005 . 2 . 1109 . . 70 ARG HB3 . 17369 1 777 . 1 1 70 70 ARG HG2 H 1 1.381 0.005 . 1 . 595 . . 70 ARG HG2 . 17369 1 778 . 1 1 70 70 ARG HG3 H 1 1.381 0.005 . 1 . 594 . . 70 ARG HG3 . 17369 1 779 . 1 1 70 70 ARG HD2 H 1 3.054 0.005 . 1 . 593 . . 70 ARG HD2 . 17369 1 780 . 1 1 70 70 ARG HD3 H 1 3.054 0.005 . 1 . 592 . . 70 ARG HD3 . 17369 1 781 . 1 1 70 70 ARG C C 13 173.627 0.05 . 1 . 586 . . 70 ARG C . 17369 1 782 . 1 1 70 70 ARG CA C 13 54.149 0.05 . 1 . 577 . . 70 ARG CA . 17369 1 783 . 1 1 70 70 ARG CB C 13 33.163 0.034 . 1 . 576 . . 70 ARG CB . 17369 1 784 . 1 1 70 70 ARG CG C 13 28.783 0.003 . 1 . 591 . . 70 ARG CG . 17369 1 785 . 1 1 70 70 ARG CD C 13 43.487 0.044 . 1 . 590 . . 70 ARG CD . 17369 1 786 . 1 1 70 70 ARG N N 15 126.509 0.031 . 1 . 572 . . 70 ARG N . 17369 1 787 . 1 1 71 71 LYS H H 1 8.431 0.009 . 1 . 61 . . 71 LYS H . 17369 1 788 . 1 1 71 71 LYS HA H 1 4.923 0.009 . 1 . 600 . . 71 LYS HA . 17369 1 789 . 1 1 71 71 LYS HB2 H 1 1.490 0.011 . 2 . 602 . . 71 LYS HB2 . 17369 1 790 . 1 1 71 71 LYS HB3 H 1 1.739 0.007 . 2 . 601 . . 71 LYS HB3 . 17369 1 791 . 1 1 71 71 LYS HG2 H 1 1.171 0.005 . 1 . 608 . . 71 LYS HG2 . 17369 1 792 . 1 1 71 71 LYS HG3 H 1 1.171 0.005 . 1 . 607 . . 71 LYS HG3 . 17369 1 793 . 1 1 71 71 LYS HD2 H 1 1.370 0.005 . 1 . 605 . . 71 LYS HD2 . 17369 1 794 . 1 1 71 71 LYS HD3 H 1 1.370 0.005 . 1 . 606 . . 71 LYS HD3 . 17369 1 795 . 1 1 71 71 LYS HE2 H 1 2.807 0.005 . 2 . 1113 . . 71 LYS HE2 . 17369 1 796 . 1 1 71 71 LYS HE3 H 1 2.893 0.004 . 2 . 1112 . . 71 LYS HE3 . 17369 1 797 . 1 1 71 71 LYS C C 13 177.360 0.05 . 1 . 597 . . 71 LYS C . 17369 1 798 . 1 1 71 71 LYS CA C 13 54.180 0.026 . 1 . 589 . . 71 LYS CA . 17369 1 799 . 1 1 71 71 LYS CB C 13 35.274 0.028 . 1 . 588 . . 71 LYS CB . 17369 1 800 . 1 1 71 71 LYS CG C 13 24.526 0.05 . 1 . 604 . . 71 LYS CG . 17369 1 801 . 1 1 71 71 LYS CD C 13 28.290 0.05 . 1 . 603 . . 71 LYS CD . 17369 1 802 . 1 1 71 71 LYS CE C 13 42.772 0.074 . 1 . 1111 . . 71 LYS CE . 17369 1 803 . 1 1 71 71 LYS N N 15 119.319 0.028 . 1 . 585 . . 71 LYS N . 17369 1 804 . 1 1 72 72 LEU H H 1 8.620 0.004 . 1 . 62 . . 72 LEU H . 17369 1 805 . 1 1 72 72 LEU HA H 1 4.431 0.001 . 1 . 611 . . 72 LEU HA . 17369 1 806 . 1 1 72 72 LEU HB2 H 1 1.490 0.005 . 1 . 613 . . 72 LEU HB2 . 17369 1 807 . 1 1 72 72 LEU HB3 H 1 1.490 0.005 . 1 . 612 . . 72 LEU HB3 . 17369 1 808 . 1 1 72 72 LEU HG H 1 1.661 0.005 . 1 . 618 . . 72 LEU HG . 17369 1 809 . 1 1 72 72 LEU HD11 H 1 0.722 0.005 . 2 . 617 . . 72 LEU HD11 . 17369 1 810 . 1 1 72 72 LEU HD12 H 1 0.722 0.005 . 2 . 617 . . 72 LEU HD12 . 17369 1 811 . 1 1 72 72 LEU HD13 H 1 0.722 0.005 . 2 . 617 . . 72 LEU HD13 . 17369 1 812 . 1 1 72 72 LEU HD21 H 1 0.756 0.005 . 2 . 616 . . 72 LEU HD21 . 17369 1 813 . 1 1 72 72 LEU HD22 H 1 0.756 0.005 . 2 . 616 . . 72 LEU HD22 . 17369 1 814 . 1 1 72 72 LEU HD23 H 1 0.756 0.005 . 2 . 616 . . 72 LEU HD23 . 17369 1 815 . 1 1 72 72 LEU C C 13 178.275 0.05 . 1 . 610 . . 72 LEU C . 17369 1 816 . 1 1 72 72 LEU CA C 13 54.382 0.014 . 1 . 598 . . 72 LEU CA . 17369 1 817 . 1 1 72 72 LEU CB C 13 43.068 0.015 . 1 . 599 . . 72 LEU CB . 17369 1 818 . 1 1 72 72 LEU CG C 13 26.974 0.05 . 1 . 619 . . 72 LEU CG . 17369 1 819 . 1 1 72 72 LEU CD1 C 13 24.998 0.007 . 2 . 615 . . 72 LEU CD1 . 17369 1 820 . 1 1 72 72 LEU CD2 C 13 23.756 0.073 . 2 . 614 . . 72 LEU CD2 . 17369 1 821 . 1 1 72 72 LEU N N 15 129.422 0.051 . 1 . 596 . . 72 LEU N . 17369 1 822 . 1 1 73 73 ASP H H 1 8.830 0.004 . 1 . 63 . . 73 ASP H . 17369 1 823 . 1 1 73 73 ASP HA H 1 4.282 0.005 . 1 . 205 . . 73 ASP HA . 17369 1 824 . 1 1 73 73 ASP HB2 H 1 2.578 0.005 . 1 . 207 . . 73 ASP HB2 . 17369 1 825 . 1 1 73 73 ASP HB3 H 1 2.578 0.005 . 1 . 206 . . 73 ASP HB3 . 17369 1 826 . 1 1 73 73 ASP C C 13 176.951 0.05 . 1 . 200 . . 73 ASP C . 17369 1 827 . 1 1 73 73 ASP CA C 13 56.892 0.002 . 1 . 204 . . 73 ASP CA . 17369 1 828 . 1 1 73 73 ASP CB C 13 40.178 0.045 . 1 . 203 . . 73 ASP CB . 17369 1 829 . 1 1 73 73 ASP N N 15 124.546 0.017 . 1 . 609 . . 73 ASP N . 17369 1 830 . 1 1 74 74 ASN H H 1 8.331 0.003 . 1 . 64 . . 74 ASN H . 17369 1 831 . 1 1 74 74 ASN HA H 1 4.648 0.005 . 1 . 622 . . 74 ASN HA . 17369 1 832 . 1 1 74 74 ASN HB2 H 1 2.854 0.005 . 1 . 623 . . 74 ASN HB2 . 17369 1 833 . 1 1 74 74 ASN HB3 H 1 2.854 0.005 . 1 . 624 . . 74 ASN HB3 . 17369 1 834 . 1 1 74 74 ASN HD21 H 1 7.519 0.005 . 1 . 1037 . . 74 ASN HD21 . 17369 1 835 . 1 1 74 74 ASN HD22 H 1 6.827 0.005 . 1 . 1039 . . 74 ASN HD22 . 17369 1 836 . 1 1 74 74 ASN C C 13 174.919 0.05 . 1 . 621 . . 74 ASN C . 17369 1 837 . 1 1 74 74 ASN CA C 13 52.941 0.05 . 1 . 202 . . 74 ASN CA . 17369 1 838 . 1 1 74 74 ASN CB C 13 37.969 0.05 . 1 . 201 . . 74 ASN CB . 17369 1 839 . 1 1 74 74 ASN N N 15 116.270 0.016 . 1 . 199 . . 74 ASN N . 17369 1 840 . 1 1 74 74 ASN ND2 N 15 112.375 0.001 . 1 . 1038 . . 74 ASN ND2 . 17369 1 841 . 1 1 75 75 GLY H H 1 7.507 0.001 . 1 . 65 . . 75 GLY H . 17369 1 842 . 1 1 75 75 GLY HA2 H 1 4.025 0.005 . 2 . 629 . . 75 GLY HA2 . 17369 1 843 . 1 1 75 75 GLY HA3 H 1 3.886 0.005 . 2 . 628 . . 75 GLY HA3 . 17369 1 844 . 1 1 75 75 GLY C C 13 172.999 0.05 . 1 . 627 . . 75 GLY C . 17369 1 845 . 1 1 75 75 GLY CA C 13 45.493 0.05 . 1 . 625 . . 75 GLY CA . 17369 1 846 . 1 1 75 75 GLY N N 15 107.809 0.006 . 1 . 620 . . 75 GLY N . 17369 1 847 . 1 1 76 76 GLY H H 1 8.159 0.002 . 1 . 66 . . 76 GLY H . 17369 1 848 . 1 1 76 76 GLY HA2 H 1 4.325 0.005 . 2 . 634 . . 76 GLY HA2 . 17369 1 849 . 1 1 76 76 GLY HA3 H 1 3.839 0.005 . 2 . 633 . . 76 GLY HA3 . 17369 1 850 . 1 1 76 76 GLY C C 13 173.172 0.05 . 1 . 632 . . 76 GLY C . 17369 1 851 . 1 1 76 76 GLY CA C 13 44.412 0.015 . 1 . 630 . . 76 GLY CA . 17369 1 852 . 1 1 76 76 GLY N N 15 109.557 0.009 . 1 . 626 . . 76 GLY N . 17369 1 853 . 1 1 77 77 TYR H H 1 9.320 0.003 . 1 . 67 . . 77 TYR H . 17369 1 854 . 1 1 77 77 TYR HA H 1 5.570 0.005 . 1 . 639 . . 77 TYR HA . 17369 1 855 . 1 1 77 77 TYR HB2 H 1 2.751 0.005 . 1 . 640 . . 77 TYR HB2 . 17369 1 856 . 1 1 77 77 TYR HB3 H 1 2.751 0.005 . 1 . 641 . . 77 TYR HB3 . 17369 1 857 . 1 1 77 77 TYR HD1 H 1 6.857 0.003 . 3 . 983 . . 77 TYR HD1 . 17369 1 858 . 1 1 77 77 TYR HD2 H 1 6.857 0.003 . 3 . 983 . . 77 TYR HD2 . 17369 1 859 . 1 1 77 77 TYR HE1 H 1 6.932 0.005 . 3 . 1058 . . 77 TYR HE1 . 17369 1 860 . 1 1 77 77 TYR HE2 H 1 6.932 0.005 . 3 . 1058 . . 77 TYR HE2 . 17369 1 861 . 1 1 77 77 TYR C C 13 177.028 0.05 . 1 . 638 . . 77 TYR C . 17369 1 862 . 1 1 77 77 TYR CA C 13 57.650 0.05 . 1 . 636 . . 77 TYR CA . 17369 1 863 . 1 1 77 77 TYR CB C 13 41.972 0.021 . 1 . 635 . . 77 TYR CB . 17369 1 864 . 1 1 77 77 TYR CD1 C 13 133.087 0.05 . 3 . 984 . . 77 TYR CD1 . 17369 1 865 . 1 1 77 77 TYR CD2 C 13 133.087 0.05 . 3 . 984 . . 77 TYR CD2 . 17369 1 866 . 1 1 77 77 TYR CE1 C 13 118.192 0.05 . 3 . 1059 . . 77 TYR CE1 . 17369 1 867 . 1 1 77 77 TYR CE2 C 13 118.192 0.05 . 3 . 1059 . . 77 TYR CE2 . 17369 1 868 . 1 1 77 77 TYR N N 15 117.721 0.013 . 1 . 631 . . 77 TYR N . 17369 1 869 . 1 1 78 78 TYR H H 1 9.122 0.003 . 1 . 68 . . 78 TYR H . 17369 1 870 . 1 1 78 78 TYR HA H 1 5.222 0.005 . 1 . 646 . . 78 TYR HA . 17369 1 871 . 1 1 78 78 TYR HB2 H 1 2.806 0.005 . 1 . 647 . . 78 TYR HB2 . 17369 1 872 . 1 1 78 78 TYR HB3 H 1 2.806 0.005 . 1 . 648 . . 78 TYR HB3 . 17369 1 873 . 1 1 78 78 TYR HD1 H 1 6.578 0.002 . 3 . 982 . . 78 TYR HD1 . 17369 1 874 . 1 1 78 78 TYR HD2 H 1 6.578 0.002 . 3 . 982 . . 78 TYR HD2 . 17369 1 875 . 1 1 78 78 TYR HE1 H 1 6.471 0.002 . 3 . 986 . . 78 TYR HE1 . 17369 1 876 . 1 1 78 78 TYR HE2 H 1 6.471 0.002 . 3 . 986 . . 78 TYR HE2 . 17369 1 877 . 1 1 78 78 TYR C C 13 172.446 0.05 . 1 . 645 . . 78 TYR C . 17369 1 878 . 1 1 78 78 TYR CA C 13 57.919 0.05 . 1 . 642 . . 78 TYR CA . 17369 1 879 . 1 1 78 78 TYR CB C 13 41.215 0.036 . 1 . 643 . . 78 TYR CB . 17369 1 880 . 1 1 78 78 TYR CD1 C 13 133.296 0.05 . 3 . 985 . . 78 TYR CD1 . 17369 1 881 . 1 1 78 78 TYR CD2 C 13 133.296 0.05 . 3 . 985 . . 78 TYR CD2 . 17369 1 882 . 1 1 78 78 TYR CE1 C 13 117.881 0.05 . 3 . 987 . . 78 TYR CE1 . 17369 1 883 . 1 1 78 78 TYR CE2 C 13 117.881 0.05 . 3 . 987 . . 78 TYR CE2 . 17369 1 884 . 1 1 78 78 TYR N N 15 116.161 0.021 . 1 . 637 . . 78 TYR N . 17369 1 885 . 1 1 79 79 ILE H H 1 9.765 0.002 . 1 . 69 . . 79 ILE H . 17369 1 886 . 1 1 79 79 ILE HA H 1 4.577 0.003 . 1 . 655 . . 79 ILE HA . 17369 1 887 . 1 1 79 79 ILE HB H 1 1.632 0.009 . 1 . 654 . . 79 ILE HB . 17369 1 888 . 1 1 79 79 ILE HG12 H 1 0.910 0.014 . 1 . 1115 . . 79 ILE HG12 . 17369 1 889 . 1 1 79 79 ILE HG13 H 1 0.910 0.014 . 1 . 1116 . . 79 ILE HG13 . 17369 1 890 . 1 1 79 79 ILE HG21 H 1 1.055 0.01 . 1 . 658 . . 79 ILE HG21 . 17369 1 891 . 1 1 79 79 ILE HG22 H 1 1.055 0.01 . 1 . 658 . . 79 ILE HG22 . 17369 1 892 . 1 1 79 79 ILE HG23 H 1 1.055 0.01 . 1 . 658 . . 79 ILE HG23 . 17369 1 893 . 1 1 79 79 ILE HD11 H 1 0.350 0.006 . 1 . 659 . . 79 ILE HD11 . 17369 1 894 . 1 1 79 79 ILE HD12 H 1 0.350 0.006 . 1 . 659 . . 79 ILE HD12 . 17369 1 895 . 1 1 79 79 ILE HD13 H 1 0.350 0.006 . 1 . 659 . . 79 ILE HD13 . 17369 1 896 . 1 1 79 79 ILE C C 13 177.448 0.05 . 1 . 650 . . 79 ILE C . 17369 1 897 . 1 1 79 79 ILE CA C 13 63.253 0.05 . 1 . 651 . . 79 ILE CA . 17369 1 898 . 1 1 79 79 ILE CB C 13 40.275 0.05 . 1 . 656 . . 79 ILE CB . 17369 1 899 . 1 1 79 79 ILE CG1 C 13 29.190 0.05 . 1 . 1114 . . 79 ILE CG1 . 17369 1 900 . 1 1 79 79 ILE CG2 C 13 18.234 0.01 . 1 . 657 . . 79 ILE CG2 . 17369 1 901 . 1 1 79 79 ILE CD1 C 13 14.205 0.043 . 1 . 660 . . 79 ILE CD1 . 17369 1 902 . 1 1 79 79 ILE N N 15 120.183 0.038 . 1 . 644 . . 79 ILE N . 17369 1 903 . 1 1 80 80 THR H H 1 8.927 0.011 . 1 . 70 . . 80 THR H . 17369 1 904 . 1 1 80 80 THR HA H 1 5.262 0.005 . 1 . 666 . . 80 THR HA . 17369 1 905 . 1 1 80 80 THR HB H 1 4.332 0.006 . 1 . 665 . . 80 THR HB . 17369 1 906 . 1 1 80 80 THR HG21 H 1 1.464 0.001 . 1 . 668 . . 80 THR HG21 . 17369 1 907 . 1 1 80 80 THR HG22 H 1 1.464 0.001 . 1 . 668 . . 80 THR HG22 . 17369 1 908 . 1 1 80 80 THR HG23 H 1 1.464 0.001 . 1 . 668 . . 80 THR HG23 . 17369 1 909 . 1 1 80 80 THR C C 13 174.922 0.05 . 1 . 662 . . 80 THR C . 17369 1 910 . 1 1 80 80 THR CA C 13 57.966 0.05 . 1 . 652 . . 80 THR CA . 17369 1 911 . 1 1 80 80 THR CB C 13 69.897 0.05 . 1 . 653 . . 80 THR CB . 17369 1 912 . 1 1 80 80 THR CG2 C 13 20.932 0.078 . 1 . 667 . . 80 THR CG2 . 17369 1 913 . 1 1 80 80 THR N N 15 115.440 0.033 . 1 . 649 . . 80 THR N . 17369 1 914 . 1 1 81 81 THR H H 1 8.706 0.004 . 1 . 71 . . 81 THR H . 17369 1 915 . 1 1 81 81 THR HA H 1 3.214 0.011 . 1 . 674 . . 81 THR HA . 17369 1 916 . 1 1 81 81 THR HB H 1 3.990 0.006 . 1 . 673 . . 81 THR HB . 17369 1 917 . 1 1 81 81 THR HG21 H 1 0.862 0.012 . 1 . 676 . . 81 THR HG21 . 17369 1 918 . 1 1 81 81 THR HG22 H 1 0.862 0.012 . 1 . 676 . . 81 THR HG22 . 17369 1 919 . 1 1 81 81 THR HG23 H 1 0.862 0.012 . 1 . 676 . . 81 THR HG23 . 17369 1 920 . 1 1 81 81 THR C C 13 175.312 0.05 . 1 . 670 . . 81 THR C . 17369 1 921 . 1 1 81 81 THR CA C 13 65.034 0.05 . 1 . 664 . . 81 THR CA . 17369 1 922 . 1 1 81 81 THR CB C 13 68.423 0.05 . 1 . 663 . . 81 THR CB . 17369 1 923 . 1 1 81 81 THR CG2 C 13 21.979 0.04 . 1 . 675 . . 81 THR CG2 . 17369 1 924 . 1 1 81 81 THR N N 15 120.028 0.043 . 1 . 661 . . 81 THR N . 17369 1 925 . 1 1 82 82 ARG H H 1 7.696 0.009 . 1 . 72 . . 82 ARG H . 17369 1 926 . 1 1 82 82 ARG HA H 1 4.091 0.009 . 1 . 681 . . 82 ARG HA . 17369 1 927 . 1 1 82 82 ARG HB2 H 1 1.928 0.005 . 1 . 682 . . 82 ARG HB2 . 17369 1 928 . 1 1 82 82 ARG HB3 H 1 1.928 0.005 . 1 . 689 . . 82 ARG HB3 . 17369 1 929 . 1 1 82 82 ARG HG2 H 1 1.627 0.005 . 1 . 687 . . 82 ARG HG2 . 17369 1 930 . 1 1 82 82 ARG HG3 H 1 1.627 0.005 . 1 . 688 . . 82 ARG HG3 . 17369 1 931 . 1 1 82 82 ARG HD2 H 1 3.133 0.005 . 1 . 686 . . 82 ARG HD2 . 17369 1 932 . 1 1 82 82 ARG HD3 H 1 3.133 0.005 . 1 . 685 . . 82 ARG HD3 . 17369 1 933 . 1 1 82 82 ARG C C 13 175.282 0.05 . 1 . 678 . . 82 ARG C . 17369 1 934 . 1 1 82 82 ARG CA C 13 56.992 0.005 . 1 . 672 . . 82 ARG CA . 17369 1 935 . 1 1 82 82 ARG CB C 13 30.257 0.035 . 1 . 671 . . 82 ARG CB . 17369 1 936 . 1 1 82 82 ARG CG C 13 27.515 0.002 . 1 . 684 . . 82 ARG CG . 17369 1 937 . 1 1 82 82 ARG CD C 13 42.980 0.05 . 1 . 683 . . 82 ARG CD . 17369 1 938 . 1 1 82 82 ARG N N 15 117.818 0.024 . 1 . 669 . . 82 ARG N . 17369 1 939 . 1 1 83 83 ALA H H 1 7.936 0.004 . 1 . 73 . . 83 ALA H . 17369 1 940 . 1 1 83 83 ALA HA H 1 4.353 0.005 . 1 . 692 . . 83 ALA HA . 17369 1 941 . 1 1 83 83 ALA HB1 H 1 1.099 0.005 . 1 . 693 . . 83 ALA HB1 . 17369 1 942 . 1 1 83 83 ALA HB2 H 1 1.099 0.005 . 1 . 693 . . 83 ALA HB2 . 17369 1 943 . 1 1 83 83 ALA HB3 H 1 1.099 0.005 . 1 . 693 . . 83 ALA HB3 . 17369 1 944 . 1 1 83 83 ALA C C 13 172.494 0.05 . 1 . 691 . . 83 ALA C . 17369 1 945 . 1 1 83 83 ALA CA C 13 51.842 0.05 . 1 . 679 . . 83 ALA CA . 17369 1 946 . 1 1 83 83 ALA CB C 13 19.568 0.05 . 1 . 680 . . 83 ALA CB . 17369 1 947 . 1 1 83 83 ALA N N 15 125.045 0.018 . 1 . 677 . . 83 ALA N . 17369 1 948 . 1 1 84 84 GLN H H 1 7.822 0.002 . 1 . 74 . . 84 GLN H . 17369 1 949 . 1 1 84 84 GLN HA H 1 5.079 0.006 . 1 . 698 . . 84 GLN HA . 17369 1 950 . 1 1 84 84 GLN HB2 H 1 1.711 0.008 . 2 . 703 . . 84 GLN HB2 . 17369 1 951 . 1 1 84 84 GLN HB3 H 1 1.561 0.003 . 2 . 702 . . 84 GLN HB3 . 17369 1 952 . 1 1 84 84 GLN HG2 H 1 1.861 0.005 . 2 . 705 . . 84 GLN HG2 . 17369 1 953 . 1 1 84 84 GLN HG3 H 1 2.043 0.005 . 2 . 704 . . 84 GLN HG3 . 17369 1 954 . 1 1 84 84 GLN HE21 H 1 6.510 0.005 . 1 . 106 . . 84 GLN HE21 . 17369 1 955 . 1 1 84 84 GLN HE22 H 1 7.362 0.005 . 1 . 114 . . 84 GLN HE22 . 17369 1 956 . 1 1 84 84 GLN C C 13 175.528 0.05 . 1 . 697 . . 84 GLN C . 17369 1 957 . 1 1 84 84 GLN CA C 13 53.370 0.044 . 1 . 694 . . 84 GLN CA . 17369 1 958 . 1 1 84 84 GLN CB C 13 31.254 0.04 . 1 . 695 . . 84 GLN CB . 17369 1 959 . 1 1 84 84 GLN CG C 13 33.221 0.05 . 1 . 701 . . 84 GLN CG . 17369 1 960 . 1 1 84 84 GLN N N 15 120.207 0.028 . 1 . 690 . . 84 GLN N . 17369 1 961 . 1 1 84 84 GLN NE2 N 15 110.469 0.002 . 1 . 107 . . 84 GLN NE2 . 17369 1 962 . 1 1 85 85 PHE H H 1 9.235 0.006 . 1 . 75 . . 85 PHE H . 17369 1 963 . 1 1 85 85 PHE HA H 1 4.873 0.005 . 1 . 710 . . 85 PHE HA . 17369 1 964 . 1 1 85 85 PHE HB2 H 1 3.342 0.005 . 2 . 709 . . 85 PHE HB2 . 17369 1 965 . 1 1 85 85 PHE HB3 H 1 2.608 0.005 . 2 . 708 . . 85 PHE HB3 . 17369 1 966 . 1 1 85 85 PHE HD1 H 1 7.176 0.003 . 3 . 1035 . . 85 PHE HD1 . 17369 1 967 . 1 1 85 85 PHE HD2 H 1 7.176 0.003 . 3 . 1035 . . 85 PHE HD2 . 17369 1 968 . 1 1 85 85 PHE HE1 H 1 6.983 0.005 . 3 . 1056 . . 85 PHE HE1 . 17369 1 969 . 1 1 85 85 PHE HE2 H 1 6.983 0.005 . 3 . 1056 . . 85 PHE HE2 . 17369 1 970 . 1 1 85 85 PHE C C 13 175.811 0.05 . 1 . 707 . . 85 PHE C . 17369 1 971 . 1 1 85 85 PHE CA C 13 57.142 0.05 . 1 . 700 . . 85 PHE CA . 17369 1 972 . 1 1 85 85 PHE CB C 13 44.117 0.008 . 1 . 699 . . 85 PHE CB . 17369 1 973 . 1 1 85 85 PHE CD1 C 13 132.148 0.05 . 3 . 1036 . . 85 PHE CD1 . 17369 1 974 . 1 1 85 85 PHE CD2 C 13 132.148 0.05 . 3 . 1036 . . 85 PHE CD2 . 17369 1 975 . 1 1 85 85 PHE CE1 C 13 131.209 0.05 . 3 . 1057 . . 85 PHE CE1 . 17369 1 976 . 1 1 85 85 PHE CE2 C 13 131.209 0.05 . 3 . 1057 . . 85 PHE CE2 . 17369 1 977 . 1 1 85 85 PHE N N 15 118.228 0.02 . 1 . 696 . . 85 PHE N . 17369 1 978 . 1 1 86 86 GLU H H 1 9.094 0.003 . 1 . 76 . . 86 GLU H . 17369 1 979 . 1 1 86 86 GLU HA H 1 4.232 0.007 . 1 . 717 . . 86 GLU HA . 17369 1 980 . 1 1 86 86 GLU HB2 H 1 2.268 0.005 . 1 . 718 . . 86 GLU HB2 . 17369 1 981 . 1 1 86 86 GLU HB3 H 1 2.268 0.005 . 1 . 719 . . 86 GLU HB3 . 17369 1 982 . 1 1 86 86 GLU HG2 H 1 2.468 0.005 . 2 . 722 . . 86 GLU HG2 . 17369 1 983 . 1 1 86 86 GLU HG3 H 1 2.360 0.005 . 2 . 721 . . 86 GLU HG3 . 17369 1 984 . 1 1 86 86 GLU C C 13 176.855 0.05 . 1 . 714 . . 86 GLU C . 17369 1 985 . 1 1 86 86 GLU CA C 13 59.574 0.059 . 1 . 712 . . 86 GLU CA . 17369 1 986 . 1 1 86 86 GLU CB C 13 30.733 0.034 . 1 . 711 . . 86 GLU CB . 17369 1 987 . 1 1 86 86 GLU CG C 13 36.936 0.05 . 1 . 720 . . 86 GLU CG . 17369 1 988 . 1 1 86 86 GLU N N 15 121.968 0.014 . 1 . 706 . . 86 GLU N . 17369 1 989 . 1 1 87 87 THR H H 1 7.339 0.005 . 1 . 77 . . 87 THR H . 17369 1 990 . 1 1 87 87 THR HA H 1 4.926 0.005 . 1 . 727 . . 87 THR HA . 17369 1 991 . 1 1 87 87 THR HB H 1 4.926 0.005 . 1 . 728 . . 87 THR HB . 17369 1 992 . 1 1 87 87 THR HG21 H 1 1.234 0.005 . 1 . 1118 . . 87 THR HG21 . 17369 1 993 . 1 1 87 87 THR HG22 H 1 1.234 0.005 . 1 . 1118 . . 87 THR HG22 . 17369 1 994 . 1 1 87 87 THR HG23 H 1 1.234 0.005 . 1 . 1118 . . 87 THR HG23 . 17369 1 995 . 1 1 87 87 THR C C 13 174.621 0.05 . 1 . 724 . . 87 THR C . 17369 1 996 . 1 1 87 87 THR CA C 13 58.349 0.05 . 1 . 715 . . 87 THR CA . 17369 1 997 . 1 1 87 87 THR CB C 13 73.105 0.05 . 1 . 716 . . 87 THR CB . 17369 1 998 . 1 1 87 87 THR CG2 C 13 21.839 0.05 . 1 . 1117 . . 87 THR CG2 . 17369 1 999 . 1 1 87 87 THR N N 15 101.944 0.029 . 1 . 713 . . 87 THR N . 17369 1 1000 . 1 1 88 88 LEU H H 1 8.797 0.014 . 1 . 78 . . 88 LEU H . 17369 1 1001 . 1 1 88 88 LEU HA H 1 3.611 0.005 . 1 . 733 . . 88 LEU HA . 17369 1 1002 . 1 1 88 88 LEU HB2 H 1 1.347 0.014 . 2 . 735 . . 88 LEU HB2 . 17369 1 1003 . 1 1 88 88 LEU HB3 H 1 0.982 0.014 . 2 . 734 . . 88 LEU HB3 . 17369 1 1004 . 1 1 88 88 LEU HG H 1 0.525 0.001 . 1 . 741 . . 88 LEU HG . 17369 1 1005 . 1 1 88 88 LEU HD11 H 1 -0.223 0.01 . 2 . 736 . . 88 LEU HD11 . 17369 1 1006 . 1 1 88 88 LEU HD12 H 1 -0.223 0.01 . 2 . 736 . . 88 LEU HD12 . 17369 1 1007 . 1 1 88 88 LEU HD13 H 1 -0.223 0.01 . 2 . 736 . . 88 LEU HD13 . 17369 1 1008 . 1 1 88 88 LEU HD21 H 1 0.080 0.015 . 2 . 737 . . 88 LEU HD21 . 17369 1 1009 . 1 1 88 88 LEU HD22 H 1 0.080 0.015 . 2 . 737 . . 88 LEU HD22 . 17369 1 1010 . 1 1 88 88 LEU HD23 H 1 0.080 0.015 . 2 . 737 . . 88 LEU HD23 . 17369 1 1011 . 1 1 88 88 LEU C C 13 178.381 0.05 . 1 . 730 . . 88 LEU C . 17369 1 1012 . 1 1 88 88 LEU CA C 13 57.119 0.049 . 1 . 726 . . 88 LEU CA . 17369 1 1013 . 1 1 88 88 LEU CB C 13 41.930 0.025 . 1 . 725 . . 88 LEU CB . 17369 1 1014 . 1 1 88 88 LEU CG C 13 26.323 0.009 . 1 . 740 . . 88 LEU CG . 17369 1 1015 . 1 1 88 88 LEU CD1 C 13 23.669 0.007 . 2 . 739 . . 88 LEU CD1 . 17369 1 1016 . 1 1 88 88 LEU CD2 C 13 23.459 0.01 . 2 . 738 . . 88 LEU CD2 . 17369 1 1017 . 1 1 88 88 LEU N N 15 121.569 0.018 . 1 . 723 . . 88 LEU N . 17369 1 1018 . 1 1 89 89 GLN H H 1 8.991 0.002 . 1 . 79 . . 89 GLN H . 17369 1 1019 . 1 1 89 89 GLN HA H 1 4.005 0.003 . 1 . 744 . . 89 GLN HA . 17369 1 1020 . 1 1 89 89 GLN HB2 H 1 2.308 0.005 . 2 . 746 . . 89 GLN HB2 . 17369 1 1021 . 1 1 89 89 GLN HB3 H 1 2.141 0.005 . 2 . 745 . . 89 GLN HB3 . 17369 1 1022 . 1 1 89 89 GLN HG2 H 1 2.627 0.005 . 2 . 751 . . 89 GLN HG2 . 17369 1 1023 . 1 1 89 89 GLN HG3 H 1 2.544 0.005 . 2 . 750 . . 89 GLN HG3 . 17369 1 1024 . 1 1 89 89 GLN HE21 H 1 7.037 0.005 . 1 . 104 . . 89 GLN HE21 . 17369 1 1025 . 1 1 89 89 GLN HE22 H 1 7.491 0.005 . 1 . 110 . . 89 GLN HE22 . 17369 1 1026 . 1 1 89 89 GLN C C 13 178.132 0.05 . 1 . 743 . . 89 GLN C . 17369 1 1027 . 1 1 89 89 GLN CA C 13 59.927 0.05 . 1 . 731 . . 89 GLN CA . 17369 1 1028 . 1 1 89 89 GLN CB C 13 27.941 0.05 . 1 . 732 . . 89 GLN CB . 17369 1 1029 . 1 1 89 89 GLN CG C 13 33.856 0.079 . 1 . 749 . . 89 GLN CG . 17369 1 1030 . 1 1 89 89 GLN N N 15 118.516 0.045 . 1 . 729 . . 89 GLN N . 17369 1 1031 . 1 1 89 89 GLN NE2 N 15 111.707 0.05 . 1 . 105 . . 89 GLN NE2 . 17369 1 1032 . 1 1 90 90 GLN H H 1 7.912 0.006 . 1 . 80 . . 90 GLN H . 17369 1 1033 . 1 1 90 90 GLN HA H 1 3.952 0.005 . 1 . 756 . . 90 GLN HA . 17369 1 1034 . 1 1 90 90 GLN HB2 H 1 2.325 0.005 . 1 . 755 . . 90 GLN HB2 . 17369 1 1035 . 1 1 90 90 GLN HB3 H 1 2.325 0.005 . 1 . 754 . . 90 GLN HB3 . 17369 1 1036 . 1 1 90 90 GLN HG2 H 1 2.478 0.005 . 2 . 761 . . 90 GLN HG2 . 17369 1 1037 . 1 1 90 90 GLN HG3 H 1 2.571 0.005 . 2 . 760 . . 90 GLN HG3 . 17369 1 1038 . 1 1 90 90 GLN HE21 H 1 7.600 0.005 . 1 . 1040 . . 90 GLN HE21 . 17369 1 1039 . 1 1 90 90 GLN HE22 H 1 7.224 0.005 . 1 . 108 . . 90 GLN HE22 . 17369 1 1040 . 1 1 90 90 GLN C C 13 177.960 0.05 . 1 . 753 . . 90 GLN C . 17369 1 1041 . 1 1 90 90 GLN CA C 13 58.818 0.05 . 1 . 747 . . 90 GLN CA . 17369 1 1042 . 1 1 90 90 GLN CB C 13 29.533 0.021 . 1 . 748 . . 90 GLN CB . 17369 1 1043 . 1 1 90 90 GLN CG C 13 34.984 0.027 . 1 . 757 . . 90 GLN CG . 17369 1 1044 . 1 1 90 90 GLN N N 15 119.097 0.03 . 1 . 742 . . 90 GLN N . 17369 1 1045 . 1 1 90 90 GLN NE2 N 15 112.070 0.004 . 1 . 109 . . 90 GLN NE2 . 17369 1 1046 . 1 1 91 91 LEU H H 1 7.020 0.003 . 1 . 81 . . 91 LEU H . 17369 1 1047 . 1 1 91 91 LEU HA H 1 2.111 0.008 . 1 . 766 . . 91 LEU HA . 17369 1 1048 . 1 1 91 91 LEU HB2 H 1 1.752 0.007 . 2 . 768 . . 91 LEU HB2 . 17369 1 1049 . 1 1 91 91 LEU HB3 H 1 1.225 0.013 . 2 . 767 . . 91 LEU HB3 . 17369 1 1050 . 1 1 91 91 LEU HG H 1 1.462 0.014 . 1 . 1119 . . 91 LEU HG . 17369 1 1051 . 1 1 91 91 LEU HD11 H 1 0.898 0.011 . 2 . 770 . . 91 LEU HD11 . 17369 1 1052 . 1 1 91 91 LEU HD12 H 1 0.898 0.011 . 2 . 770 . . 91 LEU HD12 . 17369 1 1053 . 1 1 91 91 LEU HD13 H 1 0.898 0.011 . 2 . 770 . . 91 LEU HD13 . 17369 1 1054 . 1 1 91 91 LEU HD21 H 1 0.489 0.011 . 2 . 769 . . 91 LEU HD21 . 17369 1 1055 . 1 1 91 91 LEU HD22 H 1 0.489 0.011 . 2 . 769 . . 91 LEU HD22 . 17369 1 1056 . 1 1 91 91 LEU HD23 H 1 0.489 0.011 . 2 . 769 . . 91 LEU HD23 . 17369 1 1057 . 1 1 91 91 LEU C C 13 177.322 0.05 . 1 . 763 . . 91 LEU C . 17369 1 1058 . 1 1 91 91 LEU CA C 13 59.119 0.028 . 1 . 759 . . 91 LEU CA . 17369 1 1059 . 1 1 91 91 LEU CB C 13 41.681 0.068 . 1 . 758 . . 91 LEU CB . 17369 1 1060 . 1 1 91 91 LEU CG C 13 27.321 0.05 . 1 . 1120 . . 91 LEU CG . 17369 1 1061 . 1 1 91 91 LEU CD1 C 13 27.927 0.061 . 2 . 772 . . 91 LEU CD1 . 17369 1 1062 . 1 1 91 91 LEU CD2 C 13 24.100 0.078 . 2 . 771 . . 91 LEU CD2 . 17369 1 1063 . 1 1 91 91 LEU N N 15 123.763 0.017 . 1 . 752 . . 91 LEU N . 17369 1 1064 . 1 1 92 92 VAL H H 1 7.989 0.012 . 1 . 82 . . 92 VAL H . 17369 1 1065 . 1 1 92 92 VAL HA H 1 2.771 0.014 . 1 . 779 . . 92 VAL HA . 17369 1 1066 . 1 1 92 92 VAL HB H 1 1.424 0.005 . 1 . 780 . . 92 VAL HB . 17369 1 1067 . 1 1 92 92 VAL HG11 H 1 -0.475 0.013 . 2 . 782 . . 92 VAL HG11 . 17369 1 1068 . 1 1 92 92 VAL HG12 H 1 -0.475 0.013 . 2 . 782 . . 92 VAL HG12 . 17369 1 1069 . 1 1 92 92 VAL HG13 H 1 -0.475 0.013 . 2 . 782 . . 92 VAL HG13 . 17369 1 1070 . 1 1 92 92 VAL HG21 H 1 0.128 0.012 . 2 . 781 . . 92 VAL HG21 . 17369 1 1071 . 1 1 92 92 VAL HG22 H 1 0.128 0.012 . 2 . 781 . . 92 VAL HG22 . 17369 1 1072 . 1 1 92 92 VAL HG23 H 1 0.128 0.012 . 2 . 781 . . 92 VAL HG23 . 17369 1 1073 . 1 1 92 92 VAL C C 13 178.595 0.05 . 1 . 774 . . 92 VAL C . 17369 1 1074 . 1 1 92 92 VAL CA C 13 66.376 0.023 . 1 . 764 . . 92 VAL CA . 17369 1 1075 . 1 1 92 92 VAL CB C 13 31.218 0.05 . 1 . 765 . . 92 VAL CB . 17369 1 1076 . 1 1 92 92 VAL CG1 C 13 22.789 0.079 . 2 . 778 . . 92 VAL CG1 . 17369 1 1077 . 1 1 92 92 VAL CG2 C 13 20.793 0.057 . 2 . 777 . . 92 VAL CG2 . 17369 1 1078 . 1 1 92 92 VAL N N 15 119.718 0.029 . 1 . 762 . . 92 VAL N . 17369 1 1079 . 1 1 93 93 GLN H H 1 8.169 0.007 . 1 . 83 . . 93 GLN H . 17369 1 1080 . 1 1 93 93 GLN HA H 1 3.731 0.01 . 1 . 785 . . 93 GLN HA . 17369 1 1081 . 1 1 93 93 GLN HB2 H 1 2.107 0.005 . 2 . 787 . . 93 GLN HB2 . 17369 1 1082 . 1 1 93 93 GLN HB3 H 1 1.989 0.005 . 2 . 786 . . 93 GLN HB3 . 17369 1 1083 . 1 1 93 93 GLN HG2 H 1 2.374 0.014 . 1 . 791 . . 93 GLN HG2 . 17369 1 1084 . 1 1 93 93 GLN HG3 H 1 2.374 0.014 . 1 . 792 . . 93 GLN HG3 . 17369 1 1085 . 1 1 93 93 GLN HE21 H 1 6.827 0.005 . 1 . 1123 . . 93 GLN HE21 . 17369 1 1086 . 1 1 93 93 GLN HE22 H 1 7.708 0.005 . 1 . 1121 . . 93 GLN HE22 . 17369 1 1087 . 1 1 93 93 GLN C C 13 178.316 0.05 . 1 . 784 . . 93 GLN C . 17369 1 1088 . 1 1 93 93 GLN CA C 13 59.111 0.001 . 1 . 775 . . 93 GLN CA . 17369 1 1089 . 1 1 93 93 GLN CB C 13 28.137 0.05 . 1 . 776 . . 93 GLN CB . 17369 1 1090 . 1 1 93 93 GLN CG C 13 33.651 0.02 . 1 . 790 . . 93 GLN CG . 17369 1 1091 . 1 1 93 93 GLN N N 15 120.017 0.037 . 1 . 773 . . 93 GLN N . 17369 1 1092 . 1 1 93 93 GLN NE2 N 15 112.492 0.012 . 1 . 1122 . . 93 GLN NE2 . 17369 1 1093 . 1 1 94 94 HIS H H 1 7.628 0.003 . 1 . 84 . . 94 HIS H . 17369 1 1094 . 1 1 94 94 HIS HA H 1 3.981 0.005 . 1 . 795 . . 94 HIS HA . 17369 1 1095 . 1 1 94 94 HIS HB2 H 1 2.809 0.005 . 2 . 797 . . 94 HIS HB2 . 17369 1 1096 . 1 1 94 94 HIS HB3 H 1 2.599 0.005 . 2 . 796 . . 94 HIS HB3 . 17369 1 1097 . 1 1 94 94 HIS HD2 H 1 5.113 0.001 . 1 . 1024 . . 94 HIS HD2 . 17369 1 1098 . 1 1 94 94 HIS C C 13 177.764 0.05 . 1 . 794 . . 94 HIS C . 17369 1 1099 . 1 1 94 94 HIS CA C 13 60.381 0.05 . 1 . 789 . . 94 HIS CA . 17369 1 1100 . 1 1 94 94 HIS CB C 13 30.843 0.023 . 1 . 788 . . 94 HIS CB . 17369 1 1101 . 1 1 94 94 HIS CD2 C 13 121.730 0.05 . 1 . 1025 . . 94 HIS CD2 . 17369 1 1102 . 1 1 94 94 HIS N N 15 118.921 0.03 . 1 . 783 . . 94 HIS N . 17369 1 1103 . 1 1 95 95 TYR H H 1 7.434 0.003 . 1 . 85 . . 95 TYR H . 17369 1 1104 . 1 1 95 95 TYR HA H 1 4.958 0.005 . 1 . 802 . . 95 TYR HA . 17369 1 1105 . 1 1 95 95 TYR HB2 H 1 3.109 0.005 . 2 . 806 . . 95 TYR HB2 . 17369 1 1106 . 1 1 95 95 TYR HB3 H 1 2.139 0.005 . 2 . 805 . . 95 TYR HB3 . 17369 1 1107 . 1 1 95 95 TYR HD1 H 1 7.250 0.003 . 3 . 988 . . 95 TYR HD1 . 17369 1 1108 . 1 1 95 95 TYR HD2 H 1 7.250 0.003 . 3 . 988 . . 95 TYR HD2 . 17369 1 1109 . 1 1 95 95 TYR HE1 H 1 6.836 0.003 . 3 . 990 . . 95 TYR HE1 . 17369 1 1110 . 1 1 95 95 TYR HE2 H 1 6.836 0.003 . 3 . 990 . . 95 TYR HE2 . 17369 1 1111 . 1 1 95 95 TYR C C 13 175.363 0.05 . 1 . 801 . . 95 TYR C . 17369 1 1112 . 1 1 95 95 TYR CA C 13 60.182 0.05 . 1 . 799 . . 95 TYR CA . 17369 1 1113 . 1 1 95 95 TYR CB C 13 37.567 0.025 . 1 . 798 . . 95 TYR CB . 17369 1 1114 . 1 1 95 95 TYR CD1 C 13 134.443 0.05 . 3 . 989 . . 95 TYR CD1 . 17369 1 1115 . 1 1 95 95 TYR CD2 C 13 134.443 0.05 . 3 . 989 . . 95 TYR CD2 . 17369 1 1116 . 1 1 95 95 TYR CE1 C 13 117.593 0.05 . 3 . 991 . . 95 TYR CE1 . 17369 1 1117 . 1 1 95 95 TYR CE2 C 13 117.593 0.05 . 3 . 991 . . 95 TYR CE2 . 17369 1 1118 . 1 1 95 95 TYR N N 15 114.785 0.044 . 1 . 793 . . 95 TYR N . 17369 1 1119 . 1 1 96 96 SER H H 1 7.565 0.005 . 1 . 86 . . 96 SER H . 17369 1 1120 . 1 1 96 96 SER HA H 1 4.877 0.005 . 1 . 809 . . 96 SER HA . 17369 1 1121 . 1 1 96 96 SER HB2 H 1 3.727 0.005 . 2 . 811 . . 96 SER HB2 . 17369 1 1122 . 1 1 96 96 SER HB3 H 1 3.909 0.005 . 2 . 810 . . 96 SER HB3 . 17369 1 1123 . 1 1 96 96 SER C C 13 175.207 0.05 . 1 . 808 . . 96 SER C . 17369 1 1124 . 1 1 96 96 SER CA C 13 59.838 0.05 . 1 . 803 . . 96 SER CA . 17369 1 1125 . 1 1 96 96 SER CB C 13 63.188 0.05 . 1 . 804 . . 96 SER CB . 17369 1 1126 . 1 1 96 96 SER N N 15 113.929 0.021 . 1 . 800 . . 96 SER N . 17369 1 1127 . 1 1 97 97 GLU H H 1 7.280 0.003 . 1 . 87 . . 97 GLU H . 17369 1 1128 . 1 1 97 97 GLU HA H 1 4.135 0.001 . 1 . 816 . . 97 GLU HA . 17369 1 1129 . 1 1 97 97 GLU HB2 H 1 1.966 0.005 . 1 . 818 . . 97 GLU HB2 . 17369 1 1130 . 1 1 97 97 GLU HB3 H 1 1.966 0.005 . 1 . 817 . . 97 GLU HB3 . 17369 1 1131 . 1 1 97 97 GLU HG2 H 1 2.432 0.005 . 2 . 823 . . 97 GLU HG2 . 17369 1 1132 . 1 1 97 97 GLU HG3 H 1 2.136 0.005 . 2 . 822 . . 97 GLU HG3 . 17369 1 1133 . 1 1 97 97 GLU C C 13 176.824 0.05 . 1 . 815 . . 97 GLU C . 17369 1 1134 . 1 1 97 97 GLU CA C 13 57.695 0.05 . 1 . 812 . . 97 GLU CA . 17369 1 1135 . 1 1 97 97 GLU CB C 13 30.494 0.05 . 1 . 813 . . 97 GLU CB . 17369 1 1136 . 1 1 97 97 GLU CG C 13 36.218 0.032 . 1 . 821 . . 97 GLU CG . 17369 1 1137 . 1 1 97 97 GLU N N 15 121.906 0.027 . 1 . 807 . . 97 GLU N . 17369 1 1138 . 1 1 98 98 ARG H H 1 7.491 0.006 . 1 . 88 . . 98 ARG H . 17369 1 1139 . 1 1 98 98 ARG HA H 1 4.251 0.008 . 1 . 826 . . 98 ARG HA . 17369 1 1140 . 1 1 98 98 ARG HB2 H 1 1.806 0.001 . 2 . 828 . . 98 ARG HB2 . 17369 1 1141 . 1 1 98 98 ARG HB3 H 1 1.526 0.008 . 2 . 827 . . 98 ARG HB3 . 17369 1 1142 . 1 1 98 98 ARG HG2 H 1 1.236 0.005 . 2 . 836 . . 98 ARG HG2 . 17369 1 1143 . 1 1 98 98 ARG HG3 H 1 1.380 0.005 . 2 . 835 . . 98 ARG HG3 . 17369 1 1144 . 1 1 98 98 ARG HD2 H 1 2.967 0.014 . 1 . 833 . . 98 ARG HD2 . 17369 1 1145 . 1 1 98 98 ARG HD3 H 1 2.967 0.014 . 1 . 834 . . 98 ARG HD3 . 17369 1 1146 . 1 1 98 98 ARG C C 13 172.096 0.05 . 1 . 825 . . 98 ARG C . 17369 1 1147 . 1 1 98 98 ARG CA C 13 54.312 0.076 . 1 . 819 . . 98 ARG CA . 17369 1 1148 . 1 1 98 98 ARG CB C 13 31.840 0.023 . 1 . 820 . . 98 ARG CB . 17369 1 1149 . 1 1 98 98 ARG CG C 13 25.794 0.05 . 1 . 832 . . 98 ARG CG . 17369 1 1150 . 1 1 98 98 ARG CD C 13 43.053 0.007 . 1 . 831 . . 98 ARG CD . 17369 1 1151 . 1 1 98 98 ARG N N 15 115.553 0.016 . 1 . 814 . . 98 ARG N . 17369 1 1152 . 1 1 99 99 ALA H H 1 8.400 0.004 . 1 . 89 . . 99 ALA H . 17369 1 1153 . 1 1 99 99 ALA HA H 1 3.809 0.005 . 1 . 841 . . 99 ALA HA . 17369 1 1154 . 1 1 99 99 ALA HB1 H 1 1.191 0.005 . 1 . 842 . . 99 ALA HB1 . 17369 1 1155 . 1 1 99 99 ALA HB2 H 1 1.191 0.005 . 1 . 842 . . 99 ALA HB2 . 17369 1 1156 . 1 1 99 99 ALA HB3 H 1 1.191 0.005 . 1 . 842 . . 99 ALA HB3 . 17369 1 1157 . 1 1 99 99 ALA C C 13 178.102 0.05 . 1 . 838 . . 99 ALA C . 17369 1 1158 . 1 1 99 99 ALA CA C 13 55.295 0.019 . 1 . 830 . . 99 ALA CA . 17369 1 1159 . 1 1 99 99 ALA CB C 13 17.970 0.05 . 1 . 829 . . 99 ALA CB . 17369 1 1160 . 1 1 99 99 ALA N N 15 121.642 0.031 . 1 . 824 . . 99 ALA N . 17369 1 1161 . 1 1 100 100 ALA H H 1 8.281 0.002 . 1 . 90 . . 100 ALA H . 17369 1 1162 . 1 1 100 100 ALA HA H 1 3.893 0.005 . 1 . 844 . . 100 ALA HA . 17369 1 1163 . 1 1 100 100 ALA HB1 H 1 1.284 0.005 . 1 . 845 . . 100 ALA HB1 . 17369 1 1164 . 1 1 100 100 ALA HB2 H 1 1.284 0.005 . 1 . 845 . . 100 ALA HB2 . 17369 1 1165 . 1 1 100 100 ALA HB3 H 1 1.284 0.005 . 1 . 845 . . 100 ALA HB3 . 17369 1 1166 . 1 1 100 100 ALA C C 13 176.300 0.05 . 1 . 846 . . 100 ALA C . 17369 1 1167 . 1 1 100 100 ALA CA C 13 52.386 0.05 . 1 . 839 . . 100 ALA CA . 17369 1 1168 . 1 1 100 100 ALA CB C 13 18.646 0.05 . 1 . 840 . . 100 ALA CB . 17369 1 1169 . 1 1 100 100 ALA N N 15 114.208 0.029 . 1 . 837 . . 100 ALA N . 17369 1 1170 . 1 1 101 101 GLY H H 1 8.154 0.002 . 1 . 91 . . 101 GLY H . 17369 1 1171 . 1 1 101 101 GLY HA2 H 1 3.471 0.005 . 2 . 853 . . 101 GLY HA2 . 17369 1 1172 . 1 1 101 101 GLY HA3 H 1 4.591 0.005 . 2 . 852 . . 101 GLY HA3 . 17369 1 1173 . 1 1 101 101 GLY C C 13 175.903 0.05 . 1 . 849 . . 101 GLY C . 17369 1 1174 . 1 1 101 101 GLY CA C 13 45.421 0.05 . 1 . 847 . . 101 GLY CA . 17369 1 1175 . 1 1 101 101 GLY N N 15 103.815 0.015 . 1 . 843 . . 101 GLY N . 17369 1 1176 . 1 1 102 102 LEU H H 1 8.031 0.003 . 1 . 92 . . 102 LEU H . 17369 1 1177 . 1 1 102 102 LEU HA H 1 3.900 0.002 . 1 . 858 . . 102 LEU HA . 17369 1 1178 . 1 1 102 102 LEU HB2 H 1 1.768 0.005 . 2 . 866 . . 102 LEU HB2 . 17369 1 1179 . 1 1 102 102 LEU HB3 H 1 1.143 0.005 . 2 . 865 . . 102 LEU HB3 . 17369 1 1180 . 1 1 102 102 LEU HG H 1 1.370 0.005 . 1 . 864 . . 102 LEU HG . 17369 1 1181 . 1 1 102 102 LEU HD11 H 1 0.018 0.01 . 2 . 862 . . 102 LEU HD11 . 17369 1 1182 . 1 1 102 102 LEU HD12 H 1 0.018 0.01 . 2 . 862 . . 102 LEU HD12 . 17369 1 1183 . 1 1 102 102 LEU HD13 H 1 0.018 0.01 . 2 . 862 . . 102 LEU HD13 . 17369 1 1184 . 1 1 102 102 LEU HD21 H 1 -0.330 0.012 . 2 . 860 . . 102 LEU HD21 . 17369 1 1185 . 1 1 102 102 LEU HD22 H 1 -0.330 0.012 . 2 . 860 . . 102 LEU HD22 . 17369 1 1186 . 1 1 102 102 LEU HD23 H 1 -0.330 0.012 . 2 . 860 . . 102 LEU HD23 . 17369 1 1187 . 1 1 102 102 LEU C C 13 176.439 0.05 . 1 . 855 . . 102 LEU C . 17369 1 1188 . 1 1 102 102 LEU CA C 13 54.955 0.032 . 1 . 851 . . 102 LEU CA . 17369 1 1189 . 1 1 102 102 LEU CB C 13 43.572 0.05 . 1 . 850 . . 102 LEU CB . 17369 1 1190 . 1 1 102 102 LEU CG C 13 26.243 0.05 . 1 . 863 . . 102 LEU CG . 17369 1 1191 . 1 1 102 102 LEU CD1 C 13 25.712 0.028 . 2 . 861 . . 102 LEU CD1 . 17369 1 1192 . 1 1 102 102 LEU CD2 C 13 21.330 0.021 . 2 . 859 . . 102 LEU CD2 . 17369 1 1193 . 1 1 102 102 LEU N N 15 120.344 0.014 . 1 . 848 . . 102 LEU N . 17369 1 1194 . 1 1 103 103 CYS H H 1 7.351 0.006 . 1 . 93 . . 103 CYS H . 17369 1 1195 . 1 1 103 103 CYS HA H 1 4.239 0.005 . 1 . 871 . . 103 CYS HA . 17369 1 1196 . 1 1 103 103 CYS HB2 H 1 2.830 0.005 . 1 . 873 . . 103 CYS HB2 . 17369 1 1197 . 1 1 103 103 CYS HB3 H 1 2.830 0.005 . 1 . 872 . . 103 CYS HB3 . 17369 1 1198 . 1 1 103 103 CYS C C 13 173.186 0.05 . 1 . 868 . . 103 CYS C . 17369 1 1199 . 1 1 103 103 CYS CA C 13 58.283 0.05 . 1 . 856 . . 103 CYS CA . 17369 1 1200 . 1 1 103 103 CYS CB C 13 28.566 0.05 . 1 . 857 . . 103 CYS CB . 17369 1 1201 . 1 1 103 103 CYS N N 15 117.488 0.032 . 1 . 854 . . 103 CYS N . 17369 1 1202 . 1 1 104 104 CYS H H 1 7.307 0.003 . 1 . 94 . . 104 CYS H . 17369 1 1203 . 1 1 104 104 CYS HA H 1 4.412 0.005 . 1 . 878 . . 104 CYS HA . 17369 1 1204 . 1 1 104 104 CYS HB2 H 1 3.153 0.005 . 2 . 877 . . 104 CYS HB2 . 17369 1 1205 . 1 1 104 104 CYS HB3 H 1 2.944 0.005 . 2 . 876 . . 104 CYS HB3 . 17369 1 1206 . 1 1 104 104 CYS C C 13 170.099 0.05 . 1 . 875 . . 104 CYS C . 17369 1 1207 . 1 1 104 104 CYS CA C 13 56.255 0.05 . 1 . 870 . . 104 CYS CA . 17369 1 1208 . 1 1 104 104 CYS CB C 13 29.365 0.01 . 1 . 869 . . 104 CYS CB . 17369 1 1209 . 1 1 104 104 CYS N N 15 115.060 0.017 . 1 . 867 . . 104 CYS N . 17369 1 1210 . 1 1 105 105 ARG H H 1 7.829 0.002 . 1 . 95 . . 105 ARG H . 17369 1 1211 . 1 1 105 105 ARG HA H 1 4.023 0.002 . 1 . 883 . . 105 ARG HA . 17369 1 1212 . 1 1 105 105 ARG HB2 H 1 1.506 0.005 . 1 . 884 . . 105 ARG HB2 . 17369 1 1213 . 1 1 105 105 ARG HB3 H 1 1.506 0.005 . 1 . 885 . . 105 ARG HB3 . 17369 1 1214 . 1 1 105 105 ARG HG2 H 1 1.134 0.007 . 2 . 893 . . 105 ARG HG2 . 17369 1 1215 . 1 1 105 105 ARG HG3 H 1 1.409 0.008 . 2 . 892 . . 105 ARG HG3 . 17369 1 1216 . 1 1 105 105 ARG HD2 H 1 2.816 0.014 . 2 . 891 . . 105 ARG HD2 . 17369 1 1217 . 1 1 105 105 ARG HD3 H 1 3.083 0.005 . 2 . 890 . . 105 ARG HD3 . 17369 1 1218 . 1 1 105 105 ARG C C 13 174.758 0.05 . 1 . 882 . . 105 ARG C . 17369 1 1219 . 1 1 105 105 ARG CA C 13 56.023 0.05 . 1 . 880 . . 105 ARG CA . 17369 1 1220 . 1 1 105 105 ARG CB C 13 31.371 0.05 . 1 . 879 . . 105 ARG CB . 17369 1 1221 . 1 1 105 105 ARG CG C 13 27.440 0.04 . 1 . 888 . . 105 ARG CG . 17369 1 1222 . 1 1 105 105 ARG CD C 13 43.564 0.036 . 1 . 889 . . 105 ARG CD . 17369 1 1223 . 1 1 105 105 ARG N N 15 116.925 0.024 . 1 . 874 . . 105 ARG N . 17369 1 1224 . 1 1 106 106 LEU H H 1 7.737 0.005 . 1 . 96 . . 106 LEU H . 17369 1 1225 . 1 1 106 106 LEU HA H 1 3.853 0.01 . 1 . 1127 . . 106 LEU HA . 17369 1 1226 . 1 1 106 106 LEU HB2 H 1 0.007 0.005 . 2 . 1129 . . 106 LEU HB2 . 17369 1 1227 . 1 1 106 106 LEU HB3 H 1 1.105 0.005 . 2 . 1128 . . 106 LEU HB3 . 17369 1 1228 . 1 1 106 106 LEU HG H 1 1.034 0.005 . 1 . 1134 . . 106 LEU HG . 17369 1 1229 . 1 1 106 106 LEU HD11 H 1 0.099 0.009 . 2 . 1133 . . 106 LEU HD11 . 17369 1 1230 . 1 1 106 106 LEU HD12 H 1 0.099 0.009 . 2 . 1133 . . 106 LEU HD12 . 17369 1 1231 . 1 1 106 106 LEU HD13 H 1 0.099 0.009 . 2 . 1133 . . 106 LEU HD13 . 17369 1 1232 . 1 1 106 106 LEU HD21 H 1 -0.164 0.014 . 2 . 1131 . . 106 LEU HD21 . 17369 1 1233 . 1 1 106 106 LEU HD22 H 1 -0.164 0.014 . 2 . 1131 . . 106 LEU HD22 . 17369 1 1234 . 1 1 106 106 LEU HD23 H 1 -0.164 0.014 . 2 . 1131 . . 106 LEU HD23 . 17369 1 1235 . 1 1 106 106 LEU C C 13 176.633 0.05 . 1 . 1126 . . 106 LEU C . 17369 1 1236 . 1 1 106 106 LEU CA C 13 54.512 0.046 . 1 . 886 . . 106 LEU CA . 17369 1 1237 . 1 1 106 106 LEU CB C 13 38.229 0.02 . 1 . 887 . . 106 LEU CB . 17369 1 1238 . 1 1 106 106 LEU CG C 13 25.191 0.05 . 1 . 1135 . . 106 LEU CG . 17369 1 1239 . 1 1 106 106 LEU CD1 C 13 22.077 0.023 . 2 . 1132 . . 106 LEU CD1 . 17369 1 1240 . 1 1 106 106 LEU CD2 C 13 25.117 0.071 . 2 . 1130 . . 106 LEU CD2 . 17369 1 1241 . 1 1 106 106 LEU N N 15 119.854 0.015 . 1 . 881 . . 106 LEU N . 17369 1 1242 . 1 1 107 107 VAL H H 1 8.380 0.007 . 1 . 1124 . . 107 VAL H . 17369 1 1243 . 1 1 107 107 VAL HA H 1 3.896 0.014 . 1 . 1148 . . 107 VAL HA . 17369 1 1244 . 1 1 107 107 VAL HB H 1 1.659 0.014 . 1 . 1149 . . 107 VAL HB . 17369 1 1245 . 1 1 107 107 VAL HG11 H 1 0.918 0.005 . 2 . 1155 . . 107 VAL HG11 . 17369 1 1246 . 1 1 107 107 VAL HG12 H 1 0.918 0.005 . 2 . 1155 . . 107 VAL HG12 . 17369 1 1247 . 1 1 107 107 VAL HG13 H 1 0.918 0.005 . 2 . 1155 . . 107 VAL HG13 . 17369 1 1248 . 1 1 107 107 VAL HG21 H 1 1.061 0.011 . 2 . 1152 . . 107 VAL HG21 . 17369 1 1249 . 1 1 107 107 VAL HG22 H 1 1.061 0.011 . 2 . 1152 . . 107 VAL HG22 . 17369 1 1250 . 1 1 107 107 VAL HG23 H 1 1.061 0.011 . 2 . 1152 . . 107 VAL HG23 . 17369 1 1251 . 1 1 107 107 VAL CA C 13 64.859 0.05 . 1 . 1150 . . 107 VAL CA . 17369 1 1252 . 1 1 107 107 VAL CB C 13 34.099 0.029 . 1 . 1151 . . 107 VAL CB . 17369 1 1253 . 1 1 107 107 VAL CG1 C 13 20.982 0.05 . 2 . 1154 . . 107 VAL CG1 . 17369 1 1254 . 1 1 107 107 VAL CG2 C 13 22.684 0.002 . 2 . 1153 . . 107 VAL CG2 . 17369 1 1255 . 1 1 107 107 VAL N N 15 123.949 0.027 . 1 . 1125 . . 107 VAL N . 17369 1 1256 . 1 1 108 108 VAL H H 1 7.176 0.005 . 1 . 98 . . 108 VAL H . 17369 1 1257 . 1 1 108 108 VAL HA H 1 4.946 0.005 . 1 . 1162 . . 108 VAL HA . 17369 1 1258 . 1 1 108 108 VAL HB H 1 2.187 0.002 . 1 . 1157 . . 108 VAL HB . 17369 1 1259 . 1 1 108 108 VAL HG11 H 1 1.057 0.012 . 2 . 1159 . . 108 VAL HG11 . 17369 1 1260 . 1 1 108 108 VAL HG12 H 1 1.057 0.012 . 2 . 1159 . . 108 VAL HG12 . 17369 1 1261 . 1 1 108 108 VAL HG13 H 1 1.057 0.012 . 2 . 1159 . . 108 VAL HG13 . 17369 1 1262 . 1 1 108 108 VAL HG21 H 1 0.898 0.005 . 2 . 1158 . . 108 VAL HG21 . 17369 1 1263 . 1 1 108 108 VAL HG22 H 1 0.898 0.005 . 2 . 1158 . . 108 VAL HG22 . 17369 1 1264 . 1 1 108 108 VAL HG23 H 1 0.898 0.005 . 2 . 1158 . . 108 VAL HG23 . 17369 1 1265 . 1 1 108 108 VAL CA C 13 57.995 0.05 . 1 . 1163 . . 108 VAL CA . 17369 1 1266 . 1 1 108 108 VAL CB C 13 35.126 0.003 . 1 . 1156 . . 108 VAL CB . 17369 1 1267 . 1 1 108 108 VAL CG1 C 13 20.497 0.05 . 2 . 1160 . . 108 VAL CG1 . 17369 1 1268 . 1 1 108 108 VAL CG2 C 13 20.415 0.05 . 2 . 1161 . . 108 VAL CG2 . 17369 1 1269 . 1 1 108 108 VAL N N 15 115.601 0.05 . 1 . 97 . . 108 VAL N . 17369 1 1270 . 1 1 109 109 PRO HA H 1 3.835 0.008 . 1 . 1074 . . 109 PRO HA . 17369 1 1271 . 1 1 109 109 PRO HB2 H 1 1.747 0.014 . 1 . 1073 . . 109 PRO HB2 . 17369 1 1272 . 1 1 109 109 PRO HB3 H 1 1.747 0.014 . 1 . 1072 . . 109 PRO HB3 . 17369 1 1273 . 1 1 109 109 PRO HG2 H 1 2.143 0.012 . 2 . 1076 . . 109 PRO HG2 . 17369 1 1274 . 1 1 109 109 PRO HG3 H 1 2.235 0.005 . 2 . 1075 . . 109 PRO HG3 . 17369 1 1275 . 1 1 109 109 PRO HD2 H 1 3.696 0.005 . 1 . 1077 . . 109 PRO HD2 . 17369 1 1276 . 1 1 109 109 PRO HD3 H 1 3.696 0.005 . 1 . 1078 . . 109 PRO HD3 . 17369 1 1277 . 1 1 109 109 PRO C C 13 176.361 0.05 . 1 . 907 . . 109 PRO C . 17369 1 1278 . 1 1 109 109 PRO CA C 13 61.404 0.048 . 1 . 913 . . 109 PRO CA . 17369 1 1279 . 1 1 109 109 PRO CB C 13 32.210 0.038 . 1 . 912 . . 109 PRO CB . 17369 1 1280 . 1 1 109 109 PRO CG C 13 28.277 0.061 . 1 . 1071 . . 109 PRO CG . 17369 1 1281 . 1 1 110 110 CYS H H 1 8.277 0.006 . 1 . 99 . . 110 CYS H . 17369 1 1282 . 1 1 110 110 CYS HA H 1 3.751 0.005 . 1 . 905 . . 110 CYS HA . 17369 1 1283 . 1 1 110 110 CYS HB2 H 1 2.518 0.005 . 1 . 910 . . 110 CYS HB2 . 17369 1 1284 . 1 1 110 110 CYS HB3 H 1 2.518 0.005 . 1 . 911 . . 110 CYS HB3 . 17369 1 1285 . 1 1 110 110 CYS C C 13 172.908 0.05 . 1 . 904 . . 110 CYS C . 17369 1 1286 . 1 1 110 110 CYS CA C 13 60.306 0.05 . 1 . 909 . . 110 CYS CA . 17369 1 1287 . 1 1 110 110 CYS CB C 13 27.853 0.05 . 1 . 908 . . 110 CYS CB . 17369 1 1288 . 1 1 110 110 CYS N N 15 123.502 0.054 . 1 . 906 . . 110 CYS N . 17369 1 1289 . 1 1 111 111 HIS H H 1 8.387 0.005 . 1 . 100 . . 111 HIS H . 17369 1 1290 . 1 1 111 111 HIS HA H 1 4.581 0.005 . 1 . 896 . . 111 HIS HA . 17369 1 1291 . 1 1 111 111 HIS HB2 H 1 3.298 0.005 . 1 . 898 . . 111 HIS HB2 . 17369 1 1292 . 1 1 111 111 HIS HB3 H 1 3.298 0.005 . 1 . 897 . . 111 HIS HB3 . 17369 1 1293 . 1 1 111 111 HIS HD2 H 1 7.304 0.002 . 1 . 1020 . . 111 HIS HD2 . 17369 1 1294 . 1 1 111 111 HIS HE1 H 1 8.419 0.001 . 1 . 1022 . . 111 HIS HE1 . 17369 1 1295 . 1 1 111 111 HIS C C 13 174.423 0.05 . 1 . 895 . . 111 HIS C . 17369 1 1296 . 1 1 111 111 HIS CA C 13 56.494 0.01 . 1 . 901 . . 111 HIS CA . 17369 1 1297 . 1 1 111 111 HIS CB C 13 29.332 0.039 . 1 . 899 . . 111 HIS CB . 17369 1 1298 . 1 1 111 111 HIS CD2 C 13 120.609 0.05 . 1 . 1021 . . 111 HIS CD2 . 17369 1 1299 . 1 1 111 111 HIS CE1 C 13 136.855 0.05 . 1 . 1023 . . 111 HIS CE1 . 17369 1 1300 . 1 1 111 111 HIS N N 15 126.301 0.02 . 1 . 903 . . 111 HIS N . 17369 1 1301 . 1 1 112 112 LYS H H 1 8.297 0.002 . 1 . 101 . . 112 LYS H . 17369 1 1302 . 1 1 112 112 LYS HA H 1 4.133 0.002 . 1 . 1136 . . 112 LYS HA . 17369 1 1303 . 1 1 112 112 LYS HB2 H 1 1.772 0.005 . 2 . 1138 . . 112 LYS HB2 . 17369 1 1304 . 1 1 112 112 LYS HB3 H 1 1.587 0.005 . 2 . 1137 . . 112 LYS HB3 . 17369 1 1305 . 1 1 112 112 LYS HG2 H 1 1.262 0.005 . 2 . 1141 . . 112 LYS HG2 . 17369 1 1306 . 1 1 112 112 LYS HG3 H 1 1.119 0.005 . 2 . 1140 . . 112 LYS HG3 . 17369 1 1307 . 1 1 112 112 LYS HD2 H 1 1.354 0.005 . 1 . 1147 . . 112 LYS HD2 . 17369 1 1308 . 1 1 112 112 LYS HD3 H 1 1.354 0.005 . 1 . 1146 . . 112 LYS HD3 . 17369 1 1309 . 1 1 112 112 LYS HE2 H 1 2.393 0.005 . 2 . 1144 . . 112 LYS HE2 . 17369 1 1310 . 1 1 112 112 LYS HE3 H 1 2.513 0.005 . 2 . 1143 . . 112 LYS HE3 . 17369 1 1311 . 1 1 112 112 LYS CA C 13 58.237 0.05 . 1 . 902 . . 112 LYS CA . 17369 1 1312 . 1 1 112 112 LYS CB C 13 33.605 0.022 . 1 . 900 . . 112 LYS CB . 17369 1 1313 . 1 1 112 112 LYS CG C 13 25.675 0.005 . 1 . 1139 . . 112 LYS CG . 17369 1 1314 . 1 1 112 112 LYS CD C 13 29.241 0.05 . 1 . 1145 . . 112 LYS CD . 17369 1 1315 . 1 1 112 112 LYS CE C 13 42.205 0.05 . 1 . 1142 . . 112 LYS CE . 17369 1 1316 . 1 1 112 112 LYS N N 15 128.602 0.031 . 1 . 894 . . 112 LYS N . 17369 1 stop_ save_