data_4782 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4782 _Entry.Title ; 1H, 13C and 15N NMR assignments of the C-type lectin TC14 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-07-11 _Entry.Accession_date 2000-07-11 _Entry.Last_release_date 2000-11-29 _Entry.Original_release_date 2000-11-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Glen Legge . B. . 4782 2 Sebastien Poget . F. . 4782 3 Mark Proctor . R. . 4782 4 Stefan Freund . M.V. . 4782 5 Mark Bycroft . . . 4782 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4782 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 669 4782 '13C chemical shifts' 404 4782 '15N chemical shifts' 125 4782 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-11-29 2000-07-11 original author . 4782 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4782 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N NMR assignments of the C-type lectin TC14 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 3 _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 283 _Citation.Page_last 284 _Citation.Year 2000 _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 Glen Legge . B. . 4782 1 2 Sebastien Poget . F. . 4782 1 3 Mark Proctor . R. . 4782 1 4 Stefan Freund . M.V. . 4782 1 5 Mark Bycroft . . . 4782 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4782 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10398588 _Citation.Full_citation ; Poget SF, Legge GB, Proctor MR, Butler PJ, Bycroft M, Williams RL. Protein Structure, The structure of a tunicate C-type lectin from Polyandrocarpa misakiensis complexed with D -galactose. J Mol Biol. 1999 Jul 23;290(4):867-79. PMID: 10398588; UI: 99329135 ; _Citation.Title 'The structure of a tunicate C-type lectin from Polyandrocarpa misakiensis complexed with D -galactose.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 290 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 867 _Citation.Page_last 879 _Citation.Year 1999 _Citation.Details ; C-type lectins are calcium-dependent carbohydrate-recognising proteins. Isothermal titration calorimetry of the C-type Polyandrocarpa lectin (TC14) from the tunicate Polyandrocarpa misakiensis revealed the presence of a single calcium atom per monomer with a dissociation constant of 2.6 microM, and confirmed the specificity of TC14 for D -galactose and related monosaccharides. We have determined the 2.2 A X-ray crystal structure of Polyandrocarpa lectin complexed with D -galactose. Analytical ultracentrifugation revealed that TC14 behaves as a dimer in solution. This is reflected by the presence of two molecules in the asymmetric unit with the dimeric interface formed by antiparallel pairing of the two N-terminal beta-strands and hydrophobic interactions. TC14 adopts a typical C-type lectin fold with differences in structure from other C-type lectins mainly in the diverse loop regions and in the second alpha-helix, which is involved in the formation of the dimeric interface. The D -galactose is bound through coordination of the 3 and 4-hydroxyl oxygen atoms with a bound calcium atom. Additional hydrogen bonds are formed directly between serine, aspartate and glutamate side-chains of the protein and the sugar 3 and 4-hydroxyl groups. Comparison of the galactose binding by TC14 with the mannose binding by rat mannose-binding protein reveals how monosaccharide specificity is achieved in this lectin. A tryptophan side-chain close to the binding site and the distribution of hydrogen-bond acceptors and donors around the 3 and 4-hydroxyl groups of the sugar are essential determinants of specificity. These elements are, however, arranged in a very different way than in an engineered galactose-specific mutant of MBPA. Possible biological functions can more easily be understood from the fact that TC14 is a dimer under physiological conditions. ; 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 'S. F.' Poget S. F. . 4782 2 2 'G. B.' Legge G. B. . 4782 2 3 'M. R.' Proctor M. R. . 4782 2 4 'P. J.' Butler P. J. . 4782 2 5 M. Bycroft M. . . 4782 2 6 'R. L.' Williams R. L. . 4782 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TC14 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TC14 _Assembly.Entry_ID 4782 _Assembly.ID 1 _Assembly.Name 'Polyandrocarpa lectin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4782 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'TC14 subunit 1' 1 $TC14 . . . native . . 1 . . 4782 1 2 'TC14 subunit 2' 1 $TC14 . . . native . . 1 . . 4782 1 3 'CA 1' 2 $CA . . . native . . 2 . . 4782 1 4 'CA 2' 2 $CA . . . native . . 2 . . 4782 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 119 119 SG . . . . . . . . . . 4782 1 2 disulfide single . 1 . 1 CYS 96 96 SG . 1 . 1 CYS 111 111 SG . . . . . . . . . . 4782 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1BYF . 'B Chain B, Structure Of Tc14; A C-Type Lectin From The Tunicate Polyandrocarpa Misakiensis' . . . . 4782 1 . PDB 1TLG . 'A Chain A, Structure Of A Tunicate C-Type Lectin Complexed With D-Galactose' . . . . 4782 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Polyandrocarpa lectin' system 4782 1 TC14 abbreviation 4782 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Calcium-dependent D-galactose binding' 4782 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TC14 _Entity.Sf_category entity _Entity.Sf_framecode TC14 _Entity.Entry_ID 4782 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Polyandrocarpa lectin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDYEILFSDETMNYADAGTY CQSRGMALVSSAMRDSTMVK AILAFTEVKGHDYWVGADNL QDGAYNFLWNDGVSLPTDSD LWSPNEPSNPQSWQLCVQIW SKYNLLDDVGCGGARRVICE KELDD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14031 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P16108 . Lectin . . . . . 100.00 125 100.00 100.00 2.47e-68 . . . . 4782 1 . . DBJ BAB16304 . 'C-type lectin TC14-1 [Polyandrocarpa misakiensis]' . . . . . 100.00 145 100.00 100.00 8.27e-69 . . . . 4782 1 . . DBJ BAA13567 . 'TC14-1 [Polyandrocarpa misakiensis]' . . . . . 93.60 117 100.00 100.00 1.77e-63 . . . . 4782 1 . . PDB 1TLG . 'Structure Of A Tunicate C-Type Lectin Complexed With D- Galactose' . . . . . 100.00 125 100.00 100.00 2.47e-68 . . . . 4782 1 . . PDB 1BYF . 'Structure Of Tc14; A C-Type Lectin From The Tunicate Polyandrocarpa Misakiensis' . . . . . 100.00 125 100.00 100.00 2.47e-68 . . . . 4782 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Polyandrocarpa lectin' common 4782 1 TC14 abbreviation 4782 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 . MET . 4782 1 2 . ASP . 4782 1 3 . TYR . 4782 1 4 . GLU . 4782 1 5 . ILE . 4782 1 6 . LEU . 4782 1 7 . PHE . 4782 1 8 . SER . 4782 1 9 . ASP . 4782 1 10 . GLU . 4782 1 11 . THR . 4782 1 12 . MET . 4782 1 13 . ASN . 4782 1 14 . TYR . 4782 1 15 . ALA . 4782 1 16 . ASP . 4782 1 17 . ALA . 4782 1 18 . GLY . 4782 1 19 . THR . 4782 1 20 . TYR . 4782 1 21 . CYS . 4782 1 22 . GLN . 4782 1 23 . SER . 4782 1 24 . ARG . 4782 1 25 . GLY . 4782 1 26 . MET . 4782 1 27 . ALA . 4782 1 28 . LEU . 4782 1 29 . VAL . 4782 1 30 . SER . 4782 1 31 . SER . 4782 1 32 . ALA . 4782 1 33 . MET . 4782 1 34 . ARG . 4782 1 35 . ASP . 4782 1 36 . SER . 4782 1 37 . THR . 4782 1 38 . MET . 4782 1 39 . VAL . 4782 1 40 . LYS . 4782 1 41 . ALA . 4782 1 42 . ILE . 4782 1 43 . LEU . 4782 1 44 . ALA . 4782 1 45 . PHE . 4782 1 46 . THR . 4782 1 47 . GLU . 4782 1 48 . VAL . 4782 1 49 . LYS . 4782 1 50 . GLY . 4782 1 51 . HIS . 4782 1 52 . ASP . 4782 1 53 . TYR . 4782 1 54 . TRP . 4782 1 55 . VAL . 4782 1 56 . GLY . 4782 1 57 . ALA . 4782 1 58 . ASP . 4782 1 59 . ASN . 4782 1 60 . LEU . 4782 1 61 . GLN . 4782 1 62 . ASP . 4782 1 63 . GLY . 4782 1 64 . ALA . 4782 1 65 . TYR . 4782 1 66 . ASN . 4782 1 67 . PHE . 4782 1 68 . LEU . 4782 1 69 . TRP . 4782 1 70 . ASN . 4782 1 71 . ASP . 4782 1 72 . GLY . 4782 1 73 . VAL . 4782 1 74 . SER . 4782 1 75 . LEU . 4782 1 76 . PRO . 4782 1 77 . THR . 4782 1 78 . ASP . 4782 1 79 . SER . 4782 1 80 . ASP . 4782 1 81 . LEU . 4782 1 82 . TRP . 4782 1 83 . SER . 4782 1 84 . PRO . 4782 1 85 . ASN . 4782 1 86 . GLU . 4782 1 87 . PRO . 4782 1 88 . SER . 4782 1 89 . ASN . 4782 1 90 . PRO . 4782 1 91 . GLN . 4782 1 92 . SER . 4782 1 93 . TRP . 4782 1 94 . GLN . 4782 1 95 . LEU . 4782 1 96 . CYS . 4782 1 97 . VAL . 4782 1 98 . GLN . 4782 1 99 . ILE . 4782 1 100 . TRP . 4782 1 101 . SER . 4782 1 102 . LYS . 4782 1 103 . TYR . 4782 1 104 . ASN . 4782 1 105 . LEU . 4782 1 106 . LEU . 4782 1 107 . ASP . 4782 1 108 . ASP . 4782 1 109 . VAL . 4782 1 110 . GLY . 4782 1 111 . CYS . 4782 1 112 . GLY . 4782 1 113 . GLY . 4782 1 114 . ALA . 4782 1 115 . ARG . 4782 1 116 . ARG . 4782 1 117 . VAL . 4782 1 118 . ILE . 4782 1 119 . CYS . 4782 1 120 . GLU . 4782 1 121 . LYS . 4782 1 122 . GLU . 4782 1 123 . LEU . 4782 1 124 . ASP . 4782 1 125 . ASP . 4782 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 . MET 1 1 4782 1 . ASP 2 2 4782 1 . TYR 3 3 4782 1 . GLU 4 4 4782 1 . ILE 5 5 4782 1 . LEU 6 6 4782 1 . PHE 7 7 4782 1 . SER 8 8 4782 1 . ASP 9 9 4782 1 . GLU 10 10 4782 1 . THR 11 11 4782 1 . MET 12 12 4782 1 . ASN 13 13 4782 1 . TYR 14 14 4782 1 . ALA 15 15 4782 1 . ASP 16 16 4782 1 . ALA 17 17 4782 1 . GLY 18 18 4782 1 . THR 19 19 4782 1 . TYR 20 20 4782 1 . CYS 21 21 4782 1 . GLN 22 22 4782 1 . SER 23 23 4782 1 . ARG 24 24 4782 1 . GLY 25 25 4782 1 . MET 26 26 4782 1 . ALA 27 27 4782 1 . LEU 28 28 4782 1 . VAL 29 29 4782 1 . SER 30 30 4782 1 . SER 31 31 4782 1 . ALA 32 32 4782 1 . MET 33 33 4782 1 . ARG 34 34 4782 1 . ASP 35 35 4782 1 . SER 36 36 4782 1 . THR 37 37 4782 1 . MET 38 38 4782 1 . VAL 39 39 4782 1 . LYS 40 40 4782 1 . ALA 41 41 4782 1 . ILE 42 42 4782 1 . LEU 43 43 4782 1 . ALA 44 44 4782 1 . PHE 45 45 4782 1 . THR 46 46 4782 1 . GLU 47 47 4782 1 . VAL 48 48 4782 1 . LYS 49 49 4782 1 . GLY 50 50 4782 1 . HIS 51 51 4782 1 . ASP 52 52 4782 1 . TYR 53 53 4782 1 . TRP 54 54 4782 1 . VAL 55 55 4782 1 . GLY 56 56 4782 1 . ALA 57 57 4782 1 . ASP 58 58 4782 1 . ASN 59 59 4782 1 . LEU 60 60 4782 1 . GLN 61 61 4782 1 . ASP 62 62 4782 1 . GLY 63 63 4782 1 . ALA 64 64 4782 1 . TYR 65 65 4782 1 . ASN 66 66 4782 1 . PHE 67 67 4782 1 . LEU 68 68 4782 1 . TRP 69 69 4782 1 . ASN 70 70 4782 1 . ASP 71 71 4782 1 . GLY 72 72 4782 1 . VAL 73 73 4782 1 . SER 74 74 4782 1 . LEU 75 75 4782 1 . PRO 76 76 4782 1 . THR 77 77 4782 1 . ASP 78 78 4782 1 . SER 79 79 4782 1 . ASP 80 80 4782 1 . LEU 81 81 4782 1 . TRP 82 82 4782 1 . SER 83 83 4782 1 . PRO 84 84 4782 1 . ASN 85 85 4782 1 . GLU 86 86 4782 1 . PRO 87 87 4782 1 . SER 88 88 4782 1 . ASN 89 89 4782 1 . PRO 90 90 4782 1 . GLN 91 91 4782 1 . SER 92 92 4782 1 . TRP 93 93 4782 1 . GLN 94 94 4782 1 . LEU 95 95 4782 1 . CYS 96 96 4782 1 . VAL 97 97 4782 1 . GLN 98 98 4782 1 . ILE 99 99 4782 1 . TRP 100 100 4782 1 . SER 101 101 4782 1 . LYS 102 102 4782 1 . TYR 103 103 4782 1 . ASN 104 104 4782 1 . LEU 105 105 4782 1 . LEU 106 106 4782 1 . ASP 107 107 4782 1 . ASP 108 108 4782 1 . VAL 109 109 4782 1 . GLY 110 110 4782 1 . CYS 111 111 4782 1 . GLY 112 112 4782 1 . GLY 113 113 4782 1 . ALA 114 114 4782 1 . ARG 115 115 4782 1 . ARG 116 116 4782 1 . VAL 117 117 4782 1 . ILE 118 118 4782 1 . CYS 119 119 4782 1 . GLU 120 120 4782 1 . LYS 121 121 4782 1 . GLU 122 122 4782 1 . LEU 123 123 4782 1 . ASP 124 124 4782 1 . ASP 125 125 4782 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 4782 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 4782 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 4782 _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 $TC14 . 7723 organism . 'Polyandrocarpa misakiensis' . . . Eukaryota Metazoa Polyandrocarpa misakiensis . . . . . . . . . . . . . . . . . . . . . 4782 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 4782 _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 $TC14 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4782 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 4782 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 Jul 19 10:53:37 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Ca+2] SMILES ACDLabs 10.04 4782 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4782 CA [Ca++] SMILES CACTVS 3.341 4782 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4782 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4782 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4782 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4782 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 4782 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4782 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4782 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4782 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Polyandrocarpa lectin' . . . 1 $TC14 . . 1.5 . . mM . . . . 4782 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4782 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Polyandrocarpa lectin' [U-15N] . . 1 $TC14 . . 1.5 . . mM . . . . 4782 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4782 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Polyandrocarpa lectin' '[U-13C; U-15N]' . . 1 $TC14 . . 1.5 . . mM . . . . 4782 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4782 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 6.0 0.1 n/a 4782 1 temperature 328 0.5 K 4782 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4782 _Software.ID 1 _Software.Name FELIX _Software.Version 2.30 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4782 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4782 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AMX . 500 . . . 4782 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 4782 _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 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 2 HNCA . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 3 HNCACB . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 4 HBHA(CBCACO)NH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 5 '1H-15N TOCSY-HMQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 6 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 7 '1H-13C HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 8 '1H-1H DQF-COSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 9 '1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 10 '1H-13C HCCH TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4782 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HBHA(CBCACO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N TOCSY-HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4782 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1H-13C HCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4782 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal . . . . . . . . 4782 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4782 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4782 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4782 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4782 1 . . 2 $sample_2 . 4782 1 . . 3 $sample_3 . 4782 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 MET HA H 1 4.12 0.05 . 1 . . . . . . . . 4782 1 2 . 1 1 1 1 MET HB2 H 1 2.06 0.05 . 1 . . . . . . . . 4782 1 3 . 1 1 1 1 MET HB3 H 1 2.06 0.05 . 1 . . . . . . . . 4782 1 4 . 1 1 1 1 MET C C 13 169.13 0.3 . 1 . . . . . . . . 4782 1 5 . 1 1 1 1 MET CA C 13 52.91 0.3 . 1 . . . . . . . . 4782 1 6 . 1 1 2 2 ASP H H 1 8.26 0.05 . 1 . . . . . . . . 4782 1 7 . 1 1 2 2 ASP HA H 1 5.09 0.05 . 1 . . . . . . . . 4782 1 8 . 1 1 2 2 ASP HB2 H 1 4.47 0.05 . 2 . . . . . . . . 4782 1 9 . 1 1 2 2 ASP HB3 H 1 2.56 0.05 . 2 . . . . . . . . 4782 1 10 . 1 1 2 2 ASP C C 13 172.94 0.3 . 1 . . . . . . . . 4782 1 11 . 1 1 2 2 ASP CA C 13 51.90 0.3 . 1 . . . . . . . . 4782 1 12 . 1 1 2 2 ASP CB C 13 40.81 0.3 . 1 . . . . . . . . 4782 1 13 . 1 1 2 2 ASP N N 15 125.06 0.3 . 1 . . . . . . . . 4782 1 14 . 1 1 3 3 TYR H H 1 10.37 0.05 . 1 . . . . . . . . 4782 1 15 . 1 1 3 3 TYR HA H 1 5.46 0.05 . 1 . . . . . . . . 4782 1 16 . 1 1 3 3 TYR HB2 H 1 3 0.05 . 2 . . . . . . . . 4782 1 17 . 1 1 3 3 TYR HB3 H 1 2.58 0.05 . 2 . . . . . . . . 4782 1 18 . 1 1 3 3 TYR HD1 H 1 6.94 0.05 . 1 . . . . . . . . 4782 1 19 . 1 1 3 3 TYR HD2 H 1 6.94 0.05 . 1 . . . . . . . . 4782 1 20 . 1 1 3 3 TYR C C 13 177.05 0.3 . 1 . . . . . . . . 4782 1 21 . 1 1 3 3 TYR CA C 13 57.3 0.3 . 1 . . . . . . . . 4782 1 22 . 1 1 3 3 TYR CB C 13 44.12 0.3 . 1 . . . . . . . . 4782 1 23 . 1 1 3 3 TYR N N 15 119.75 0.3 . 1 . . . . . . . . 4782 1 24 . 1 1 4 4 GLU H H 1 9.05 0.05 . 1 . . . . . . . . 4782 1 25 . 1 1 4 4 GLU HA H 1 5.4 0.05 . 1 . . . . . . . . 4782 1 26 . 1 1 4 4 GLU HB2 H 1 2.16 0.05 . 2 . . . . . . . . 4782 1 27 . 1 1 4 4 GLU HB3 H 1 1.95 0.05 . 2 . . . . . . . . 4782 1 28 . 1 1 4 4 GLU C C 13 173.84 0.3 . 1 . . . . . . . . 4782 1 29 . 1 1 4 4 GLU CA C 13 54.88 0.3 . 1 . . . . . . . . 4782 1 30 . 1 1 4 4 GLU CB C 13 31.09 0.3 . 1 . . . . . . . . 4782 1 31 . 1 1 4 4 GLU N N 15 118.5 0.3 . 1 . . . . . . . . 4782 1 32 . 1 1 5 5 ILE H H 1 8.81 0.05 . 1 . . . . . . . . 4782 1 33 . 1 1 5 5 ILE HA H 1 4.97 0.05 . 1 . . . . . . . . 4782 1 34 . 1 1 5 5 ILE HB H 1 1.83 0.05 . 1 . . . . . . . . 4782 1 35 . 1 1 5 5 ILE HG12 H 1 1.54 0.05 . 2 . . . . . . . . 4782 1 36 . 1 1 5 5 ILE HG13 H 1 1.29 0.05 . 2 . . . . . . . . 4782 1 37 . 1 1 5 5 ILE HG21 H 1 0.31 0.05 . 1 . . . . . . . . 4782 1 38 . 1 1 5 5 ILE HG22 H 1 0.31 0.05 . 1 . . . . . . . . 4782 1 39 . 1 1 5 5 ILE HG23 H 1 0.31 0.05 . 1 . . . . . . . . 4782 1 40 . 1 1 5 5 ILE HD11 H 1 0.54 0.05 . 1 . . . . . . . . 4782 1 41 . 1 1 5 5 ILE HD12 H 1 0.54 0.05 . 1 . . . . . . . . 4782 1 42 . 1 1 5 5 ILE HD13 H 1 0.54 0.05 . 1 . . . . . . . . 4782 1 43 . 1 1 5 5 ILE C C 13 171.47 0.3 . 1 . . . . . . . . 4782 1 44 . 1 1 5 5 ILE CA C 13 55.63 0.3 . 1 . . . . . . . . 4782 1 45 . 1 1 5 5 ILE CB C 13 38.06 0.3 . 1 . . . . . . . . 4782 1 46 . 1 1 5 5 ILE N N 15 121.79 0.3 . 1 . . . . . . . . 4782 1 47 . 1 1 6 6 LEU H H 1 8.73 0.05 . 1 . . . . . . . . 4782 1 48 . 1 1 6 6 LEU HA H 1 5.47 0.05 . 1 . . . . . . . . 4782 1 49 . 1 1 6 6 LEU HB2 H 1 1.42 0.05 . 2 . . . . . . . . 4782 1 50 . 1 1 6 6 LEU HB3 H 1 1.11 0.05 . 2 . . . . . . . . 4782 1 51 . 1 1 6 6 LEU C C 13 172.63 0.3 . 1 . . . . . . . . 4782 1 52 . 1 1 6 6 LEU CA C 13 51.08 0.3 . 1 . . . . . . . . 4782 1 53 . 1 1 6 6 LEU CB C 13 46.32 0.3 . 1 . . . . . . . . 4782 1 54 . 1 1 6 6 LEU N N 15 128.98 0.3 . 1 . . . . . . . . 4782 1 55 . 1 1 7 7 PHE H H 1 9.39 0.05 . 1 . . . . . . . . 4782 1 56 . 1 1 7 7 PHE HA H 1 5.1 0.05 . 1 . . . . . . . . 4782 1 57 . 1 1 7 7 PHE HB2 H 1 2.86 0.05 . 2 . . . . . . . . 4782 1 58 . 1 1 7 7 PHE HB3 H 1 2.66 0.05 . 2 . . . . . . . . 4782 1 59 . 1 1 7 7 PHE HD1 H 1 6.59 0.05 . 1 . . . . . . . . 4782 1 60 . 1 1 7 7 PHE HD2 H 1 6.59 0.05 . 1 . . . . . . . . 4782 1 61 . 1 1 7 7 PHE HE1 H 1 6.68 0.05 . 1 . . . . . . . . 4782 1 62 . 1 1 7 7 PHE HE2 H 1 6.68 0.05 . 1 . . . . . . . . 4782 1 63 . 1 1 7 7 PHE HZ H 1 7.06 0.05 . 1 . . . . . . . . 4782 1 64 . 1 1 7 7 PHE C C 13 174.68 0.3 . 1 . . . . . . . . 4782 1 65 . 1 1 7 7 PHE CA C 13 55.55 0.3 . 1 . . . . . . . . 4782 1 66 . 1 1 7 7 PHE CB C 13 40.69 0.3 . 1 . . . . . . . . 4782 1 67 . 1 1 7 7 PHE N N 15 123.42 0.3 . 1 . . . . . . . . 4782 1 68 . 1 1 8 8 SER H H 1 9.64 0.05 . 1 . . . . . . . . 4782 1 69 . 1 1 8 8 SER HA H 1 5.31 0.05 . 1 . . . . . . . . 4782 1 70 . 1 1 8 8 SER C C 13 172.16 0.3 . 1 . . . . . . . . 4782 1 71 . 1 1 8 8 SER CA C 13 55.47 0.3 . 1 . . . . . . . . 4782 1 72 . 1 1 8 8 SER CB C 13 63.03 0.3 . 1 . . . . . . . . 4782 1 73 . 1 1 8 8 SER N N 15 118.1 0.3 . 1 . . . . . . . . 4782 1 74 . 1 1 9 9 ASP H H 1 7.58 0.05 . 1 . . . . . . . . 4782 1 75 . 1 1 9 9 ASP HA H 1 4.77 0.05 . 1 . . . . . . . . 4782 1 76 . 1 1 9 9 ASP HB2 H 1 3.05 0.05 . 2 . . . . . . . . 4782 1 77 . 1 1 9 9 ASP HB3 H 1 2.61 0.05 . 2 . . . . . . . . 4782 1 78 . 1 1 9 9 ASP C C 13 173.16 0.3 . 1 . . . . . . . . 4782 1 79 . 1 1 9 9 ASP CA C 13 54.11 0.3 . 1 . . . . . . . . 4782 1 80 . 1 1 9 9 ASP CB C 13 41.20 0.3 . 1 . . . . . . . . 4782 1 81 . 1 1 9 9 ASP N N 15 123.4 0.3 . 1 . . . . . . . . 4782 1 82 . 1 1 10 10 GLU H H 1 8.17 0.05 . 1 . . . . . . . . 4782 1 83 . 1 1 10 10 GLU HA H 1 4.05 0.05 . 1 . . . . . . . . 4782 1 84 . 1 1 10 10 GLU HB2 H 1 1.82 0.05 . 2 . . . . . . . . 4782 1 85 . 1 1 10 10 GLU HB3 H 1 1.6 0.05 . 2 . . . . . . . . 4782 1 86 . 1 1 10 10 GLU HG2 H 1 2.14 0.05 . 1 . . . . . . . . 4782 1 87 . 1 1 10 10 GLU HG3 H 1 2.14 0.05 . 1 . . . . . . . . 4782 1 88 . 1 1 10 10 GLU C C 13 172.65 0.3 . 1 . . . . . . . . 4782 1 89 . 1 1 10 10 GLU CA C 13 55.71 0.3 . 1 . . . . . . . . 4782 1 90 . 1 1 10 10 GLU CB C 13 27.8 0.3 . 1 . . . . . . . . 4782 1 91 . 1 1 10 10 GLU N N 15 121.92 0.3 . 1 . . . . . . . . 4782 1 92 . 1 1 11 11 THR H H 1 7.51 0.05 . 1 . . . . . . . . 4782 1 93 . 1 1 11 11 THR HA H 1 4.72 0.05 . 1 . . . . . . . . 4782 1 94 . 1 1 11 11 THR HB H 1 3.59 0.05 . 1 . . . . . . . . 4782 1 95 . 1 1 11 11 THR HG21 H 1 0.95 0.05 . 1 . . . . . . . . 4782 1 96 . 1 1 11 11 THR HG22 H 1 0.95 0.05 . 1 . . . . . . . . 4782 1 97 . 1 1 11 11 THR HG23 H 1 0.95 0.05 . 1 . . . . . . . . 4782 1 98 . 1 1 11 11 THR C C 13 173.58 0.3 . 1 . . . . . . . . 4782 1 99 . 1 1 11 11 THR CA C 13 56.65 0.3 . 1 . . . . . . . . 4782 1 100 . 1 1 11 11 THR CB C 13 68.98 0.3 . 1 . . . . . . . . 4782 1 101 . 1 1 11 11 THR CG2 C 13 20.17 0.3 . 1 . . . . . . . . 4782 1 102 . 1 1 11 11 THR N N 15 107.95 0.3 . 1 . . . . . . . . 4782 1 103 . 1 1 12 12 MET H H 1 9 0.05 . 1 . . . . . . . . 4782 1 104 . 1 1 12 12 MET HA H 1 4.88 0.05 . 1 . . . . . . . . 4782 1 105 . 1 1 12 12 MET HB2 H 1 2.41 0.05 . 1 . . . . . . . . 4782 1 106 . 1 1 12 12 MET HB3 H 1 2.41 0.05 . 1 . . . . . . . . 4782 1 107 . 1 1 12 12 MET C C 13 173.94 0.3 . 1 . . . . . . . . 4782 1 108 . 1 1 12 12 MET CA C 13 53.41 0.3 . 1 . . . . . . . . 4782 1 109 . 1 1 12 12 MET CB C 13 33.78 0.3 . 1 . . . . . . . . 4782 1 110 . 1 1 12 12 MET N N 15 117.63 0.3 . 1 . . . . . . . . 4782 1 111 . 1 1 13 13 ASN H H 1 9.57 0.05 . 1 . . . . . . . . 4782 1 112 . 1 1 13 13 ASN HA H 1 5.53 0.05 . 1 . . . . . . . . 4782 1 113 . 1 1 13 13 ASN HB2 H 1 4.47 0.05 . 1 . . . . . . . . 4782 1 114 . 1 1 13 13 ASN HB3 H 1 4.47 0.05 . 1 . . . . . . . . 4782 1 115 . 1 1 13 13 ASN C C 13 171.99 0.3 . 1 . . . . . . . . 4782 1 116 . 1 1 13 13 ASN CA C 13 51.32 0.3 . 1 . . . . . . . . 4782 1 117 . 1 1 13 13 ASN CB C 13 36.12 0.3 . 1 . . . . . . . . 4782 1 118 . 1 1 13 13 ASN N N 15 121.63 0.3 . 1 . . . . . . . . 4782 1 119 . 1 1 14 14 TYR H H 1 7 0.05 . 1 . . . . . . . . 4782 1 120 . 1 1 14 14 TYR HA H 1 2.71 0.05 . 1 . . . . . . . . 4782 1 121 . 1 1 14 14 TYR HB2 H 1 1.44 0.05 . 1 . . . . . . . . 4782 1 122 . 1 1 14 14 TYR HB3 H 1 1.44 0.05 . 1 . . . . . . . . 4782 1 123 . 1 1 14 14 TYR HD1 H 1 6.43 0.05 . 1 . . . . . . . . 4782 1 124 . 1 1 14 14 TYR HD2 H 1 6.43 0.05 . 1 . . . . . . . . 4782 1 125 . 1 1 14 14 TYR C C 13 175.74 0.3 . 1 . . . . . . . . 4782 1 126 . 1 1 14 14 TYR CA C 13 60.4 0.3 . 1 . . . . . . . . 4782 1 127 . 1 1 14 14 TYR CB C 13 38.32 0.3 . 1 . . . . . . . . 4782 1 128 . 1 1 14 14 TYR N N 15 117.48 0.3 . 1 . . . . . . . . 4782 1 129 . 1 1 15 15 ALA H H 1 8.36 0.05 . 1 . . . . . . . . 4782 1 130 . 1 1 15 15 ALA HA H 1 3.94 0.05 . 1 . . . . . . . . 4782 1 131 . 1 1 15 15 ALA HB1 H 1 1.41 0.05 . 1 . . . . . . . . 4782 1 132 . 1 1 15 15 ALA HB2 H 1 1.41 0.05 . 1 . . . . . . . . 4782 1 133 . 1 1 15 15 ALA HB3 H 1 1.41 0.05 . 1 . . . . . . . . 4782 1 134 . 1 1 15 15 ALA C C 13 179.34 0.3 . 1 . . . . . . . . 4782 1 135 . 1 1 15 15 ALA CA C 13 53.28 0.3 . 1 . . . . . . . . 4782 1 136 . 1 1 15 15 ALA CB C 13 16.13 0.3 . 1 . . . . . . . . 4782 1 137 . 1 1 15 15 ALA N N 15 122.34 0.3 . 1 . . . . . . . . 4782 1 138 . 1 1 16 16 ASP H H 1 8.70 0.05 . 1 . . . . . . . . 4782 1 139 . 1 1 16 16 ASP HA H 1 4.39 0.05 . 1 . . . . . . . . 4782 1 140 . 1 1 16 16 ASP HB2 H 1 2.63 0.05 . 1 . . . . . . . . 4782 1 141 . 1 1 16 16 ASP HB3 H 1 2.63 0.05 . 1 . . . . . . . . 4782 1 142 . 1 1 16 16 ASP C C 13 176.65 0.3 . 1 . . . . . . . . 4782 1 143 . 1 1 16 16 ASP CA C 13 55.42 0.3 . 1 . . . . . . . . 4782 1 144 . 1 1 16 16 ASP CB C 13 37.78 0.3 . 1 . . . . . . . . 4782 1 145 . 1 1 16 16 ASP N N 15 118.68 0.3 . 1 . . . . . . . . 4782 1 146 . 1 1 17 17 ALA H H 1 8.52 0.05 . 1 . . . . . . . . 4782 1 147 . 1 1 17 17 ALA HA H 1 4.52 0.05 . 1 . . . . . . . . 4782 1 148 . 1 1 17 17 ALA HB1 H 1 1.44 0.05 . 1 . . . . . . . . 4782 1 149 . 1 1 17 17 ALA HB2 H 1 1.44 0.05 . 1 . . . . . . . . 4782 1 150 . 1 1 17 17 ALA HB3 H 1 1.44 0.05 . 1 . . . . . . . . 4782 1 151 . 1 1 17 17 ALA C C 13 177.45 0.3 . 1 . . . . . . . . 4782 1 152 . 1 1 17 17 ALA CA C 13 53.43 0.3 . 1 . . . . . . . . 4782 1 153 . 1 1 17 17 ALA CB C 13 17.73 0.3 . 1 . . . . . . . . 4782 1 154 . 1 1 17 17 ALA N N 15 125.9 0.3 . 1 . . . . . . . . 4782 1 155 . 1 1 18 18 GLY H H 1 7.69 0.05 . 1 . . . . . . . . 4782 1 156 . 1 1 18 18 GLY HA2 H 1 3.99 0.05 . 2 . . . . . . . . 4782 1 157 . 1 1 18 18 GLY HA3 H 1 3.6 0.05 . 2 . . . . . . . . 4782 1 158 . 1 1 18 18 GLY C C 13 175.57 0.3 . 1 . . . . . . . . 4782 1 159 . 1 1 18 18 GLY CA C 13 46.16 0.3 . 1 . . . . . . . . 4782 1 160 . 1 1 18 18 GLY N N 15 104.72 0.3 . 1 . . . . . . . . 4782 1 161 . 1 1 19 19 THR H H 1 7.7 0.05 . 1 . . . . . . . . 4782 1 162 . 1 1 19 19 THR HA H 1 3.97 0.05 . 1 . . . . . . . . 4782 1 163 . 1 1 19 19 THR HB H 1 4.29 0.05 . 1 . . . . . . . . 4782 1 164 . 1 1 19 19 THR HG21 H 1 1.29 0.05 . 1 . . . . . . . . 4782 1 165 . 1 1 19 19 THR HG22 H 1 1.29 0.05 . 1 . . . . . . . . 4782 1 166 . 1 1 19 19 THR HG23 H 1 1.29 0.05 . 1 . . . . . . . . 4782 1 167 . 1 1 19 19 THR C C 13 174.57 0.3 . 1 . . . . . . . . 4782 1 168 . 1 1 19 19 THR CA C 13 64.44 0.3 . 1 . . . . . . . . 4782 1 169 . 1 1 19 19 THR CB C 13 66.85 0.3 . 1 . . . . . . . . 4782 1 170 . 1 1 19 19 THR CG2 C 13 20.47 0.3 . 1 . . . . . . . . 4782 1 171 . 1 1 19 19 THR N N 15 118.75 0.3 . 1 . . . . . . . . 4782 1 172 . 1 1 20 20 TYR H H 1 8.98 0.05 . 1 . . . . . . . . 4782 1 173 . 1 1 20 20 TYR HA H 1 4.12 0.05 . 1 . . . . . . . . 4782 1 174 . 1 1 20 20 TYR HB2 H 1 2.06 0.05 . 2 . . . . . . . . 4782 1 175 . 1 1 20 20 TYR HB3 H 1 1.49 0.05 . 2 . . . . . . . . 4782 1 176 . 1 1 20 20 TYR C C 13 177.74 0.3 . 1 . . . . . . . . 4782 1 177 . 1 1 20 20 TYR CA C 13 60 0.3 . 1 . . . . . . . . 4782 1 178 . 1 1 20 20 TYR CB C 13 37.24 0.3 . 1 . . . . . . . . 4782 1 179 . 1 1 20 20 TYR N N 15 126.5 0.3 . 1 . . . . . . . . 4782 1 180 . 1 1 21 21 CYS H H 1 8.46 0.05 . 1 . . . . . . . . 4782 1 181 . 1 1 21 21 CYS HA H 1 4.29 0.05 . 1 . . . . . . . . 4782 1 182 . 1 1 21 21 CYS HB2 H 1 2.73 0.05 . 2 . . . . . . . . 4782 1 183 . 1 1 21 21 CYS HB3 H 1 2.48 0.05 . 2 . . . . . . . . 4782 1 184 . 1 1 21 21 CYS C C 13 176.16 0.3 . 1 . . . . . . . . 4782 1 185 . 1 1 21 21 CYS CA C 13 54.82 0.3 . 1 . . . . . . . . 4782 1 186 . 1 1 21 21 CYS CB C 13 33.81 0.3 . 1 . . . . . . . . 4782 1 187 . 1 1 21 21 CYS N N 15 116.57 0.3 . 1 . . . . . . . . 4782 1 188 . 1 1 22 22 GLN H H 1 8.32 0.05 . 1 . . . . . . . . 4782 1 189 . 1 1 22 22 GLN HA H 1 4.49 0.05 . 1 . . . . . . . . 4782 1 190 . 1 1 22 22 GLN HB2 H 1 2.24 0.05 . 1 . . . . . . . . 4782 1 191 . 1 1 22 22 GLN HB3 H 1 2.24 0.05 . 1 . . . . . . . . 4782 1 192 . 1 1 22 22 GLN C C 13 178.81 0.3 . 1 . . . . . . . . 4782 1 193 . 1 1 22 22 GLN CA C 13 57.95 0.3 . 1 . . . . . . . . 4782 1 194 . 1 1 22 22 GLN CB C 13 26.66 0.3 . 1 . . . . . . . . 4782 1 195 . 1 1 22 22 GLN N N 15 122.22 0.3 . 1 . . . . . . . . 4782 1 196 . 1 1 23 23 SER H H 1 8.67 0.05 . 1 . . . . . . . . 4782 1 197 . 1 1 23 23 SER HA H 1 4.3 0.05 . 1 . . . . . . . . 4782 1 198 . 1 1 23 23 SER HB2 H 1 3.99 0.05 . 1 . . . . . . . . 4782 1 199 . 1 1 23 23 SER HB3 H 1 3.99 0.05 . 1 . . . . . . . . 4782 1 200 . 1 1 23 23 SER C C 13 173.07 0.3 . 1 . . . . . . . . 4782 1 201 . 1 1 23 23 SER CA C 13 59.92 0.3 . 1 . . . . . . . . 4782 1 202 . 1 1 23 23 SER CB C 13 61.1 0.3 . 1 . . . . . . . . 4782 1 203 . 1 1 23 23 SER N N 15 117.86 0.3 . 1 . . . . . . . . 4782 1 204 . 1 1 24 24 ARG H H 1 7.14 0.05 . 1 . . . . . . . . 4782 1 205 . 1 1 24 24 ARG HA H 1 4.43 0.05 . 1 . . . . . . . . 4782 1 206 . 1 1 24 24 ARG HB2 H 1 1.97 0.05 . 2 . . . . . . . . 4782 1 207 . 1 1 24 24 ARG HB3 H 1 1.45 0.05 . 2 . . . . . . . . 4782 1 208 . 1 1 24 24 ARG C C 13 174.24 0.3 . 1 . . . . . . . . 4782 1 209 . 1 1 24 24 ARG CA C 13 53.25 0.3 . 1 . . . . . . . . 4782 1 210 . 1 1 24 24 ARG CB C 13 27.94 0.3 . 1 . . . . . . . . 4782 1 211 . 1 1 24 24 ARG N N 15 119.12 0.3 . 1 . . . . . . . . 4782 1 212 . 1 1 25 25 GLY H H 1 8.12 0.05 . 1 . . . . . . . . 4782 1 213 . 1 1 25 25 GLY HA2 H 1 4.06 0.05 . 2 . . . . . . . . 4782 1 214 . 1 1 25 25 GLY HA3 H 1 3.88 0.05 . 2 . . . . . . . . 4782 1 215 . 1 1 25 25 GLY C C 13 172.61 0.3 . 1 . . . . . . . . 4782 1 216 . 1 1 25 25 GLY CA C 13 44.44 0.3 . 1 . . . . . . . . 4782 1 217 . 1 1 25 25 GLY N N 15 108.97 0.3 . 1 . . . . . . . . 4782 1 218 . 1 1 26 26 MET H H 1 7.82 0.05 . 1 . . . . . . . . 4782 1 219 . 1 1 26 26 MET HA H 1 4.7 0.05 . 1 . . . . . . . . 4782 1 220 . 1 1 26 26 MET HB2 H 1 2.36 0.05 . 2 . . . . . . . . 4782 1 221 . 1 1 26 26 MET HB3 H 1 1.56 0.05 . 2 . . . . . . . . 4782 1 222 . 1 1 26 26 MET HG2 H 1 2.48 0.05 . 2 . . . . . . . . 4782 1 223 . 1 1 26 26 MET HG3 H 1 2.06 0.05 . 2 . . . . . . . . 4782 1 224 . 1 1 26 26 MET C C 13 170.96 0.3 . 1 . . . . . . . . 4782 1 225 . 1 1 26 26 MET CA C 13 52.92 0.3 . 1 . . . . . . . . 4782 1 226 . 1 1 26 26 MET CB C 13 36.4 0.3 . 1 . . . . . . . . 4782 1 227 . 1 1 26 26 MET CG C 13 31.35 0.3 . 1 . . . . . . . . 4782 1 228 . 1 1 26 26 MET N N 15 117.58 0.3 . 1 . . . . . . . . 4782 1 229 . 1 1 27 27 ALA H H 1 8.69 0.05 . 1 . . . . . . . . 4782 1 230 . 1 1 27 27 ALA HA H 1 4.87 0.05 . 1 . . . . . . . . 4782 1 231 . 1 1 27 27 ALA HB1 H 1 1.50 0.05 . 1 . . . . . . . . 4782 1 232 . 1 1 27 27 ALA HB2 H 1 1.50 0.05 . 1 . . . . . . . . 4782 1 233 . 1 1 27 27 ALA HB3 H 1 1.50 0.05 . 1 . . . . . . . . 4782 1 234 . 1 1 27 27 ALA C C 13 175.41 0.3 . 1 . . . . . . . . 4782 1 235 . 1 1 27 27 ALA CA C 13 48.93 0.3 . 1 . . . . . . . . 4782 1 236 . 1 1 27 27 ALA CB C 13 20.66 0.3 . 1 . . . . . . . . 4782 1 237 . 1 1 27 27 ALA N N 15 120.51 0.3 . 1 . . . . . . . . 4782 1 238 . 1 1 28 28 LEU H H 1 8.72 0.05 . 1 . . . . . . . . 4782 1 239 . 1 1 28 28 LEU HA H 1 4.79 0.05 . 1 . . . . . . . . 4782 1 240 . 1 1 28 28 LEU HB2 H 1 1.65 0.05 . 2 . . . . . . . . 4782 1 241 . 1 1 28 28 LEU HB3 H 1 1.52 0.05 . 2 . . . . . . . . 4782 1 242 . 1 1 28 28 LEU C C 13 176.34 0.3 . 1 . . . . . . . . 4782 1 243 . 1 1 28 28 LEU CA C 13 55.63 0.3 . 1 . . . . . . . . 4782 1 244 . 1 1 28 28 LEU CB C 13 41.24 0.3 . 1 . . . . . . . . 4782 1 245 . 1 1 28 28 LEU N N 15 124.68 0.3 . 1 . . . . . . . . 4782 1 246 . 1 1 29 29 VAL H H 1 7.95 0.05 . 1 . . . . . . . . 4782 1 247 . 1 1 29 29 VAL HA H 1 3.93 0.05 . 1 . . . . . . . . 4782 1 248 . 1 1 29 29 VAL HB H 1 1.65 0.05 . 1 . . . . . . . . 4782 1 249 . 1 1 29 29 VAL HG11 H 1 1.24 0.05 . 2 . . . . . . . . 4782 1 250 . 1 1 29 29 VAL HG12 H 1 1.24 0.05 . 2 . . . . . . . . 4782 1 251 . 1 1 29 29 VAL HG13 H 1 1.24 0.05 . 2 . . . . . . . . 4782 1 252 . 1 1 29 29 VAL HG21 H 1 0.96 0.05 . 2 . . . . . . . . 4782 1 253 . 1 1 29 29 VAL HG22 H 1 0.96 0.05 . 2 . . . . . . . . 4782 1 254 . 1 1 29 29 VAL HG23 H 1 0.96 0.05 . 2 . . . . . . . . 4782 1 255 . 1 1 29 29 VAL C C 13 171.55 0.3 . 1 . . . . . . . . 4782 1 256 . 1 1 29 29 VAL CA C 13 61.86 0.3 . 1 . . . . . . . . 4782 1 257 . 1 1 29 29 VAL CB C 13 30.52 0.3 . 1 . . . . . . . . 4782 1 258 . 1 1 29 29 VAL CG1 C 13 19.62 0.3 . 2 . . . . . . . . 4782 1 259 . 1 1 29 29 VAL CG2 C 13 21.2 0.3 . 2 . . . . . . . . 4782 1 260 . 1 1 29 29 VAL N N 15 121.87 0.3 . 1 . . . . . . . . 4782 1 261 . 1 1 30 30 SER H H 1 8.62 0.05 . 1 . . . . . . . . 4782 1 262 . 1 1 30 30 SER HA H 1 4.3 0.05 . 1 . . . . . . . . 4782 1 263 . 1 1 30 30 SER HB2 H 1 4.5 0.05 . 1 . . . . . . . . 4782 1 264 . 1 1 30 30 SER HB3 H 1 4.5 0.05 . 1 . . . . . . . . 4782 1 265 . 1 1 30 30 SER C C 13 172.78 0.3 . 1 . . . . . . . . 4782 1 266 . 1 1 30 30 SER CA C 13 56.2 0.3 . 1 . . . . . . . . 4782 1 267 . 1 1 30 30 SER CB C 13 60.65 0.3 . 1 . . . . . . . . 4782 1 268 . 1 1 30 30 SER N N 15 117.86 0.3 . 1 . . . . . . . . 4782 1 269 . 1 1 31 31 SER H H 1 8.57 0.05 . 1 . . . . . . . . 4782 1 270 . 1 1 31 31 SER HA H 1 4.47 0.05 . 1 . . . . . . . . 4782 1 271 . 1 1 31 31 SER C C 13 176.32 0.3 . 1 . . . . . . . . 4782 1 272 . 1 1 31 31 SER CA C 13 56.23 0.3 . 1 . . . . . . . . 4782 1 273 . 1 1 31 31 SER CB C 13 60.7 0.3 . 1 . . . . . . . . 4782 1 274 . 1 1 31 31 SER N N 15 124.00 0.3 . 1 . . . . . . . . 4782 1 275 . 1 1 32 32 ALA H H 1 10.07 0.05 . 1 . . . . . . . . 4782 1 276 . 1 1 32 32 ALA HA H 1 3.55 0.05 . 1 . . . . . . . . 4782 1 277 . 1 1 32 32 ALA HB1 H 1 0.38 0.05 . 1 . . . . . . . . 4782 1 278 . 1 1 32 32 ALA HB2 H 1 0.38 0.05 . 1 . . . . . . . . 4782 1 279 . 1 1 32 32 ALA HB3 H 1 0.38 0.05 . 1 . . . . . . . . 4782 1 280 . 1 1 32 32 ALA C C 13 176.80 0.3 . 1 . . . . . . . . 4782 1 281 . 1 1 32 32 ALA CA C 13 52.93 0.3 . 1 . . . . . . . . 4782 1 282 . 1 1 32 32 ALA CB C 13 15.68 0.3 . 1 . . . . . . . . 4782 1 283 . 1 1 32 32 ALA N N 15 127.74 0.3 . 1 . . . . . . . . 4782 1 284 . 1 1 33 33 MET H H 1 6.65 0.05 . 1 . . . . . . . . 4782 1 285 . 1 1 33 33 MET HA H 1 4.16 0.05 . 1 . . . . . . . . 4782 1 286 . 1 1 33 33 MET HB2 H 1 1.76 0.05 . 2 . . . . . . . . 4782 1 287 . 1 1 33 33 MET HB3 H 1 1.42 0.05 . 2 . . . . . . . . 4782 1 288 . 1 1 33 33 MET HG2 H 1 3.02 0.05 . 1 . . . . . . . . 4782 1 289 . 1 1 33 33 MET HG3 H 1 3.02 0.05 . 1 . . . . . . . . 4782 1 290 . 1 1 33 33 MET C C 13 174.18 0.3 . 1 . . . . . . . . 4782 1 291 . 1 1 33 33 MET CA C 13 52.55 0.3 . 1 . . . . . . . . 4782 1 292 . 1 1 33 33 MET CB C 13 28.03 0.3 . 1 . . . . . . . . 4782 1 293 . 1 1 33 33 MET N N 15 108.12 0.3 . 1 . . . . . . . . 4782 1 294 . 1 1 34 34 ARG H H 1 6.85 0.05 . 1 . . . . . . . . 4782 1 295 . 1 1 34 34 ARG HA H 1 4.24 0.05 . 1 . . . . . . . . 4782 1 296 . 1 1 34 34 ARG HB2 H 1 1.85 0.05 . 1 . . . . . . . . 4782 1 297 . 1 1 34 34 ARG HB3 H 1 1.65 0.05 . 1 . . . . . . . . 4782 1 298 . 1 1 34 34 ARG C C 13 173.76 0.3 . 2 . . . . . . . . 4782 1 299 . 1 1 34 34 ARG CA C 13 53.47 0.3 . 2 . . . . . . . . 4782 1 300 . 1 1 34 34 ARG CB C 13 28.44 0.3 . 1 . . . . . . . . 4782 1 301 . 1 1 34 34 ARG N N 15 112.91 0.3 . 1 . . . . . . . . 4782 1 302 . 1 1 35 35 ASP H H 1 7.01 0.05 . 1 . . . . . . . . 4782 1 303 . 1 1 35 35 ASP HA H 1 4.74 0.05 . 1 . . . . . . . . 4782 1 304 . 1 1 35 35 ASP HB2 H 1 2.92 0.05 . 2 . . . . . . . . 4782 1 305 . 1 1 35 35 ASP HB3 H 1 2.61 0.05 . 2 . . . . . . . . 4782 1 306 . 1 1 35 35 ASP C C 13 173.49 0.3 . 1 . . . . . . . . 4782 1 307 . 1 1 35 35 ASP CA C 13 51.42 0.3 . 1 . . . . . . . . 4782 1 308 . 1 1 35 35 ASP CB C 13 42.01 0.3 . 1 . . . . . . . . 4782 1 309 . 1 1 35 35 ASP N N 15 122.21 0.3 . 1 . . . . . . . . 4782 1 310 . 1 1 36 36 SER H H 1 8.6 0.05 . 1 . . . . . . . . 4782 1 311 . 1 1 36 36 SER HA H 1 4.1 0.05 . 1 . . . . . . . . 4782 1 312 . 1 1 36 36 SER HB2 H 1 3.99 0.05 . 1 . . . . . . . . 4782 1 313 . 1 1 36 36 SER HB3 H 1 3.99 0.05 . 1 . . . . . . . . 4782 1 314 . 1 1 36 36 SER C C 13 174.04 0.3 . 1 . . . . . . . . 4782 1 315 . 1 1 36 36 SER CA C 13 61.61 0.3 . 1 . . . . . . . . 4782 1 316 . 1 1 36 36 SER CB C 13 61.12 0.3 . 1 . . . . . . . . 4782 1 317 . 1 1 36 36 SER N N 15 120.76 0.3 . 1 . . . . . . . . 4782 1 318 . 1 1 37 37 THR H H 1 8.08 0.05 . 1 . . . . . . . . 4782 1 319 . 1 1 37 37 THR HA H 1 4.17 0.05 . 1 . . . . . . . . 4782 1 320 . 1 1 37 37 THR HB H 1 4.17 0.05 . 1 . . . . . . . . 4782 1 321 . 1 1 37 37 THR HG21 H 1 1.13 0.05 . 1 . . . . . . . . 4782 1 322 . 1 1 37 37 THR HG22 H 1 1.13 0.05 . 1 . . . . . . . . 4782 1 323 . 1 1 37 37 THR HG23 H 1 1.13 0.05 . 1 . . . . . . . . 4782 1 324 . 1 1 37 37 THR C C 13 173.49 0.3 . 1 . . . . . . . . 4782 1 325 . 1 1 37 37 THR CA C 13 64.06 0.3 . 1 . . . . . . . . 4782 1 326 . 1 1 37 37 THR CB C 13 67.17 0.3 . 1 . . . . . . . . 4782 1 327 . 1 1 37 37 THR CG2 C 13 17.87 0.3 . 1 . . . . . . . . 4782 1 328 . 1 1 37 37 THR N N 15 115.63 0.3 . 1 . . . . . . . . 4782 1 329 . 1 1 38 38 MET H H 1 8.58 0.05 . 1 . . . . . . . . 4782 1 330 . 1 1 38 38 MET HA H 1 4.32 0.05 . 1 . . . . . . . . 4782 1 331 . 1 1 38 38 MET HB2 H 1 2.41 0.05 . 2 . . . . . . . . 4782 1 332 . 1 1 38 38 MET HB3 H 1 1.79 0.05 . 2 . . . . . . . . 4782 1 333 . 1 1 38 38 MET C C 13 176.77 0.3 . 1 . . . . . . . . 4782 1 334 . 1 1 38 38 MET CA C 13 54.2 0.3 . 1 . . . . . . . . 4782 1 335 . 1 1 38 38 MET CB C 13 28.15 0.3 . 1 . . . . . . . . 4782 1 336 . 1 1 38 38 MET N N 15 120.49 0.3 . 1 . . . . . . . . 4782 1 337 . 1 1 39 39 VAL H H 1 8.63 0.05 . 1 . . . . . . . . 4782 1 338 . 1 1 39 39 VAL HA H 1 3.79 0.05 . 1 . . . . . . . . 4782 1 339 . 1 1 39 39 VAL HB H 1 2.18 0.05 . 1 . . . . . . . . 4782 1 340 . 1 1 39 39 VAL HG11 H 1 0.92 0.05 . 2 . . . . . . . . 4782 1 341 . 1 1 39 39 VAL HG12 H 1 0.92 0.05 . 2 . . . . . . . . 4782 1 342 . 1 1 39 39 VAL HG13 H 1 0.92 0.05 . 2 . . . . . . . . 4782 1 343 . 1 1 39 39 VAL HG21 H 1 1.1 0.05 . 2 . . . . . . . . 4782 1 344 . 1 1 39 39 VAL HG22 H 1 1.1 0.05 . 2 . . . . . . . . 4782 1 345 . 1 1 39 39 VAL HG23 H 1 1.1 0.05 . 2 . . . . . . . . 4782 1 346 . 1 1 39 39 VAL C C 13 174.08 0.3 . 1 . . . . . . . . 4782 1 347 . 1 1 39 39 VAL CA C 13 64.49 0.3 . 1 . . . . . . . . 4782 1 348 . 1 1 39 39 VAL CB C 13 28.39 0.3 . 1 . . . . . . . . 4782 1 349 . 1 1 39 39 VAL N N 15 119.85 0.3 . 1 . . . . . . . . 4782 1 350 . 1 1 40 40 LYS H H 1 6.61 0.05 . 1 . . . . . . . . 4782 1 351 . 1 1 40 40 LYS HA H 1 3.96 0.05 . 1 . . . . . . . . 4782 1 352 . 1 1 40 40 LYS HB2 H 1 1.87 0.05 . 2 . . . . . . . . 4782 1 353 . 1 1 40 40 LYS HB3 H 1 1.81 0.05 . 2 . . . . . . . . 4782 1 354 . 1 1 40 40 LYS HG2 H 1 1.62 0.05 . 1 . . . . . . . . 4782 1 355 . 1 1 40 40 LYS HG3 H 1 1.62 0.05 . 1 . . . . . . . . 4782 1 356 . 1 1 40 40 LYS HD2 H 1 1.71 0.05 . 1 . . . . . . . . 4782 1 357 . 1 1 40 40 LYS HD3 H 1 1.71 0.05 . 1 . . . . . . . . 4782 1 358 . 1 1 40 40 LYS HE2 H 1 3.01 0.05 . 1 . . . . . . . . 4782 1 359 . 1 1 40 40 LYS HE3 H 1 3.01 0.05 . 1 . . . . . . . . 4782 1 360 . 1 1 40 40 LYS C C 13 177 0.3 . 1 . . . . . . . . 4782 1 361 . 1 1 40 40 LYS CA C 13 56.87 0.3 . 1 . . . . . . . . 4782 1 362 . 1 1 40 40 LYS CB C 13 30.4 0.3 . 1 . . . . . . . . 4782 1 363 . 1 1 40 40 LYS CG C 13 23.44 0.3 . 1 . . . . . . . . 4782 1 364 . 1 1 40 40 LYS CD C 13 27.15 0.3 . 1 . . . . . . . . 4782 1 365 . 1 1 40 40 LYS N N 15 118.2 0.3 . 1 . . . . . . . . 4782 1 366 . 1 1 41 41 ALA H H 1 7.53 0.05 . 1 . . . . . . . . 4782 1 367 . 1 1 41 41 ALA HA H 1 3.73 0.05 . 1 . . . . . . . . 4782 1 368 . 1 1 41 41 ALA HB1 H 1 0.53 0.05 . 1 . . . . . . . . 4782 1 369 . 1 1 41 41 ALA HB2 H 1 0.53 0.05 . 1 . . . . . . . . 4782 1 370 . 1 1 41 41 ALA HB3 H 1 0.53 0.05 . 1 . . . . . . . . 4782 1 371 . 1 1 41 41 ALA C C 13 176.36 0.3 . 1 . . . . . . . . 4782 1 372 . 1 1 41 41 ALA CA C 13 53.57 0.3 . 1 . . . . . . . . 4782 1 373 . 1 1 41 41 ALA CB C 13 15.00 0.3 . 1 . . . . . . . . 4782 1 374 . 1 1 41 41 ALA N N 15 117.55 0.3 . 1 . . . . . . . . 4782 1 375 . 1 1 42 42 ILE H H 1 8.36 0.05 . 1 . . . . . . . . 4782 1 376 . 1 1 42 42 ILE HA H 1 3.92 0.05 . 1 . . . . . . . . 4782 1 377 . 1 1 42 42 ILE HB H 1 0.96 0.05 . 1 . . . . . . . . 4782 1 378 . 1 1 42 42 ILE C C 13 175.81 0.3 . 1 . . . . . . . . 4782 1 379 . 1 1 42 42 ILE CA C 13 64.73 0.3 . 1 . . . . . . . . 4782 1 380 . 1 1 42 42 ILE CB C 13 36.34 0.3 . 1 . . . . . . . . 4782 1 381 . 1 1 42 42 ILE N N 15 117.55 0.3 . 1 . . . . . . . . 4782 1 382 . 1 1 43 43 LEU H H 1 8.14 0.05 . 1 . . . . . . . . 4782 1 383 . 1 1 43 43 LEU HA H 1 4.99 0.05 . 1 . . . . . . . . 4782 1 384 . 1 1 43 43 LEU HB2 H 1 1.77 0.05 . 2 . . . . . . . . 4782 1 385 . 1 1 43 43 LEU HB3 H 1 1.37 0.05 . 2 . . . . . . . . 4782 1 386 . 1 1 43 43 LEU HG H 1 1.9 0.05 . 1 . . . . . . . . 4782 1 387 . 1 1 43 43 LEU HD11 H 1 0.74 0.05 . 2 . . . . . . . . 4782 1 388 . 1 1 43 43 LEU HD12 H 1 0.74 0.05 . 2 . . . . . . . . 4782 1 389 . 1 1 43 43 LEU HD13 H 1 0.74 0.05 . 2 . . . . . . . . 4782 1 390 . 1 1 43 43 LEU HD21 H 1 0.84 0.05 . 2 . . . . . . . . 4782 1 391 . 1 1 43 43 LEU HD22 H 1 0.84 0.05 . 2 . . . . . . . . 4782 1 392 . 1 1 43 43 LEU HD23 H 1 0.84 0.05 . 2 . . . . . . . . 4782 1 393 . 1 1 43 43 LEU C C 13 178.36 0.3 . 1 . . . . . . . . 4782 1 394 . 1 1 43 43 LEU CA C 13 53.91 0.3 . 1 . . . . . . . . 4782 1 395 . 1 1 43 43 LEU CB C 13 38.88 0.3 . 1 . . . . . . . . 4782 1 396 . 1 1 43 43 LEU N N 15 115.41 0.3 . 1 . . . . . . . . 4782 1 397 . 1 1 44 44 ALA H H 1 7.89 0.05 . 1 . . . . . . . . 4782 1 398 . 1 1 44 44 ALA HA H 1 4.19 0.05 . 1 . . . . . . . . 4782 1 399 . 1 1 44 44 ALA HB1 H 1 1.46 0.05 . 1 . . . . . . . . 4782 1 400 . 1 1 44 44 ALA HB2 H 1 1.46 0.05 . 1 . . . . . . . . 4782 1 401 . 1 1 44 44 ALA HB3 H 1 1.46 0.05 . 1 . . . . . . . . 4782 1 402 . 1 1 44 44 ALA C C 13 177.82 0.3 . 1 . . . . . . . . 4782 1 403 . 1 1 44 44 ALA CA C 13 53.43 0.3 . 1 . . . . . . . . 4782 1 404 . 1 1 44 44 ALA CB C 13 16.47 0.3 . 1 . . . . . . . . 4782 1 405 . 1 1 44 44 ALA N N 15 123.8 0.3 . 1 . . . . . . . . 4782 1 406 . 1 1 45 45 PHE H H 1 7.58 0.05 . 1 . . . . . . . . 4782 1 407 . 1 1 45 45 PHE HA H 1 4.09 0.05 . 1 . . . . . . . . 4782 1 408 . 1 1 45 45 PHE HB2 H 1 3.43 0.05 . 2 . . . . . . . . 4782 1 409 . 1 1 45 45 PHE HB3 H 1 2.8 0.05 . 2 . . . . . . . . 4782 1 410 . 1 1 45 45 PHE HD1 H 1 6.46 0.05 . 1 . . . . . . . . 4782 1 411 . 1 1 45 45 PHE HD2 H 1 6.46 0.05 . 1 . . . . . . . . 4782 1 412 . 1 1 45 45 PHE HE1 H 1 6.76 0.05 . 1 . . . . . . . . 4782 1 413 . 1 1 45 45 PHE HE2 H 1 6.76 0.05 . 1 . . . . . . . . 4782 1 414 . 1 1 45 45 PHE C C 13 176.5 0.3 . 1 . . . . . . . . 4782 1 415 . 1 1 45 45 PHE CA C 13 59.87 0.3 . 1 . . . . . . . . 4782 1 416 . 1 1 45 45 PHE CB C 13 38.74 0.3 . 1 . . . . . . . . 4782 1 417 . 1 1 45 45 PHE N N 15 118.63 0.3 . 1 . . . . . . . . 4782 1 418 . 1 1 46 46 THR H H 1 8.8 0.05 . 1 . . . . . . . . 4782 1 419 . 1 1 46 46 THR HA H 1 4.12 0.05 . 1 . . . . . . . . 4782 1 420 . 1 1 46 46 THR HB H 1 2.06 0.05 . 1 . . . . . . . . 4782 1 421 . 1 1 46 46 THR C C 13 176.33 0.3 . 1 . . . . . . . . 4782 1 422 . 1 1 46 46 THR CA C 13 65.11 0.3 . 1 . . . . . . . . 4782 1 423 . 1 1 46 46 THR CB C 13 66.11 0.3 . 1 . . . . . . . . 4782 1 424 . 1 1 46 46 THR N N 15 109.72 0.3 . 1 . . . . . . . . 4782 1 425 . 1 1 47 47 GLU H H 1 8.24 0.05 . 1 . . . . . . . . 4782 1 426 . 1 1 47 47 GLU HA H 1 3.72 0.05 . 1 . . . . . . . . 4782 1 427 . 1 1 47 47 GLU HB2 H 1 2.38 0.05 . 2 . . . . . . . . 4782 1 428 . 1 1 47 47 GLU HB3 H 1 2.06 0.05 . 2 . . . . . . . . 4782 1 429 . 1 1 47 47 GLU C C 13 176.73 0.3 . 1 . . . . . . . . 4782 1 430 . 1 1 47 47 GLU CA C 13 57.84 0.3 . 1 . . . . . . . . 4782 1 431 . 1 1 47 47 GLU CB C 13 27.65 0.3 . 1 . . . . . . . . 4782 1 432 . 1 1 47 47 GLU N N 15 123.34 0.3 . 1 . . . . . . . . 4782 1 433 . 1 1 48 48 VAL H H 1 6.82 0.05 . 1 . . . . . . . . 4782 1 434 . 1 1 48 48 VAL HA H 1 3.5 0.05 . 1 . . . . . . . . 4782 1 435 . 1 1 48 48 VAL HB H 1 1.72 0.05 . 1 . . . . . . . . 4782 1 436 . 1 1 48 48 VAL HG11 H 1 0.96 0.05 . 2 . . . . . . . . 4782 1 437 . 1 1 48 48 VAL HG12 H 1 0.96 0.05 . 2 . . . . . . . . 4782 1 438 . 1 1 48 48 VAL HG13 H 1 0.96 0.05 . 2 . . . . . . . . 4782 1 439 . 1 1 48 48 VAL HG21 H 1 0.76 0.05 . 2 . . . . . . . . 4782 1 440 . 1 1 48 48 VAL HG22 H 1 0.76 0.05 . 2 . . . . . . . . 4782 1 441 . 1 1 48 48 VAL HG23 H 1 0.76 0.05 . 2 . . . . . . . . 4782 1 442 . 1 1 48 48 VAL C C 13 176.36 0.3 . 1 . . . . . . . . 4782 1 443 . 1 1 48 48 VAL CA C 13 63.98 0.3 . 1 . . . . . . . . 4782 1 444 . 1 1 48 48 VAL CB C 13 30.01 0.3 . 1 . . . . . . . . 4782 1 445 . 1 1 48 48 VAL CG1 C 13 20.5 0.3 . 2 . . . . . . . . 4782 1 446 . 1 1 48 48 VAL CG2 C 13 20.31 0.3 . 2 . . . . . . . . 4782 1 447 . 1 1 48 48 VAL N N 15 116.01 0.3 . 1 . . . . . . . . 4782 1 448 . 1 1 49 49 LYS H H 1 7.34 0.05 . 1 . . . . . . . . 4782 1 449 . 1 1 49 49 LYS HA H 1 3.5 0.05 . 1 . . . . . . . . 4782 1 450 . 1 1 49 49 LYS HB2 H 1 1.72 0.05 . 1 . . . . . . . . 4782 1 451 . 1 1 49 49 LYS HB3 H 1 1.72 0.05 . 1 . . . . . . . . 4782 1 452 . 1 1 49 49 LYS HG2 H 1 0.96 0.05 . 2 . . . . . . . . 4782 1 453 . 1 1 49 49 LYS HG3 H 1 -0.77 0.05 . 2 . . . . . . . . 4782 1 454 . 1 1 49 49 LYS C C 13 176.36 0.3 . 1 . . . . . . . . 4782 1 455 . 1 1 49 49 LYS CA C 13 55.91 0.3 . 1 . . . . . . . . 4782 1 456 . 1 1 49 49 LYS CB C 13 30.01 0.3 . 1 . . . . . . . . 4782 1 457 . 1 1 49 49 LYS N N 15 117.06 0.3 . 1 . . . . . . . . 4782 1 458 . 1 1 50 50 GLY H H 1 8.28 0.05 . 1 . . . . . . . . 4782 1 459 . 1 1 50 50 GLY HA2 H 1 3.94 0.05 . 2 . . . . . . . . 4782 1 460 . 1 1 50 50 GLY HA3 H 1 3.62 0.05 . 2 . . . . . . . . 4782 1 461 . 1 1 50 50 GLY C C 13 171.95 0.3 . 1 . . . . . . . . 4782 1 462 . 1 1 50 50 GLY CA C 13 45.05 0.3 . 1 . . . . . . . . 4782 1 463 . 1 1 50 50 GLY N N 15 103.3 0.3 . 1 . . . . . . . . 4782 1 464 . 1 1 51 51 HIS H H 1 6.52 0.05 . 1 . . . . . . . . 4782 1 465 . 1 1 51 51 HIS HA H 1 5.14 0.05 . 1 . . . . . . . . 4782 1 466 . 1 1 51 51 HIS HB2 H 1 3.22 0.05 . 2 . . . . . . . . 4782 1 467 . 1 1 51 51 HIS HB3 H 1 2.54 0.05 . 2 . . . . . . . . 4782 1 468 . 1 1 51 51 HIS C C 13 171.29 0.3 . 1 . . . . . . . . 4782 1 469 . 1 1 51 51 HIS CA C 13 51.42 0.3 . 1 . . . . . . . . 4782 1 470 . 1 1 51 51 HIS CB C 13 32.64 0.3 . 1 . . . . . . . . 4782 1 471 . 1 1 51 51 HIS N N 15 111.88 0.3 . 1 . . . . . . . . 4782 1 472 . 1 1 52 52 ASP H H 1 7.91 0.05 . 1 . . . . . . . . 4782 1 473 . 1 1 52 52 ASP HA H 1 5.66 0.05 . 1 . . . . . . . . 4782 1 474 . 1 1 52 52 ASP HB2 H 1 3.36 0.05 . 2 . . . . . . . . 4782 1 475 . 1 1 52 52 ASP HB3 H 1 2.37 0.05 . 2 . . . . . . . . 4782 1 476 . 1 1 52 52 ASP C C 13 175.81 0.3 . 1 . . . . . . . . 4782 1 477 . 1 1 52 52 ASP CA C 13 51.95 0.3 . 1 . . . . . . . . 4782 1 478 . 1 1 52 52 ASP CB C 13 40.52 0.3 . 1 . . . . . . . . 4782 1 479 . 1 1 52 52 ASP N N 15 119.02 0.3 . 1 . . . . . . . . 4782 1 480 . 1 1 53 53 TYR H H 1 8.57 0.05 . 1 . . . . . . . . 4782 1 481 . 1 1 53 53 TYR HA H 1 4.74 0.05 . 1 . . . . . . . . 4782 1 482 . 1 1 53 53 TYR HB2 H 1 3.02 0.05 . 2 . . . . . . . . 4782 1 483 . 1 1 53 53 TYR HB3 H 1 2.72 0.05 . 2 . . . . . . . . 4782 1 484 . 1 1 53 53 TYR C C 13 173.91 0.3 . 1 . . . . . . . . 4782 1 485 . 1 1 53 53 TYR CA C 13 54.13 0.3 . 1 . . . . . . . . 4782 1 486 . 1 1 53 53 TYR CB C 13 42.21 0.3 . 1 . . . . . . . . 4782 1 487 . 1 1 53 53 TYR N N 15 120.21 0.3 . 1 . . . . . . . . 4782 1 488 . 1 1 54 54 TRP H H 1 9.19 0.05 . 1 . . . . . . . . 4782 1 489 . 1 1 54 54 TRP HA H 1 5.46 0.05 . 1 . . . . . . . . 4782 1 490 . 1 1 54 54 TRP HB2 H 1 3.74 0.05 . 2 . . . . . . . . 4782 1 491 . 1 1 54 54 TRP HB3 H 1 3.33 0.05 . 2 . . . . . . . . 4782 1 492 . 1 1 54 54 TRP HD1 H 1 6.92 0.05 . 1 . . . . . . . . 4782 1 493 . 1 1 54 54 TRP HE1 H 1 10.76 0.05 . 1 . . . . . . . . 4782 1 494 . 1 1 54 54 TRP HE3 H 1 8.46 0.05 . 1 . . . . . . . . 4782 1 495 . 1 1 54 54 TRP HZ2 H 1 8.13 0.05 . 1 . . . . . . . . 4782 1 496 . 1 1 54 54 TRP HZ3 H 1 6.74 0.05 . 1 . . . . . . . . 4782 1 497 . 1 1 54 54 TRP HH2 H 1 7.6 0.05 . 1 . . . . . . . . 4782 1 498 . 1 1 54 54 TRP C C 13 174.6 0.3 . 1 . . . . . . . . 4782 1 499 . 1 1 54 54 TRP CA C 13 56.42 0.3 . 1 . . . . . . . . 4782 1 500 . 1 1 54 54 TRP CB C 13 30.96 0.3 . 1 . . . . . . . . 4782 1 501 . 1 1 54 54 TRP CZ2 C 13 113.64 0.3 . 1 . . . . . . . . 4782 1 502 . 1 1 54 54 TRP CZ3 C 13 116.46 0.3 . 1 . . . . . . . . 4782 1 503 . 1 1 54 54 TRP CH2 C 13 121.66 0.3 . 1 . . . . . . . . 4782 1 504 . 1 1 54 54 TRP N N 15 120.9 0.3 . 1 . . . . . . . . 4782 1 505 . 1 1 54 54 TRP NE1 N 15 129.37 0.3 . 1 . . . . . . . . 4782 1 506 . 1 1 55 55 VAL H H 1 8.43 0.05 . 1 . . . . . . . . 4782 1 507 . 1 1 55 55 VAL HA H 1 4.96 0.05 . 1 . . . . . . . . 4782 1 508 . 1 1 55 55 VAL HB H 1 2.43 0.05 . 1 . . . . . . . . 4782 1 509 . 1 1 55 55 VAL HG11 H 1 1.06 0.05 . 2 . . . . . . . . 4782 1 510 . 1 1 55 55 VAL HG12 H 1 1.06 0.05 . 2 . . . . . . . . 4782 1 511 . 1 1 55 55 VAL HG13 H 1 1.06 0.05 . 2 . . . . . . . . 4782 1 512 . 1 1 55 55 VAL HG21 H 1 0.82 0.05 . 2 . . . . . . . . 4782 1 513 . 1 1 55 55 VAL HG22 H 1 0.82 0.05 . 2 . . . . . . . . 4782 1 514 . 1 1 55 55 VAL HG23 H 1 0.82 0.05 . 2 . . . . . . . . 4782 1 515 . 1 1 55 55 VAL C C 13 172.83 0.3 . 1 . . . . . . . . 4782 1 516 . 1 1 55 55 VAL CA C 13 57.68 0.3 . 1 . . . . . . . . 4782 1 517 . 1 1 55 55 VAL CB C 13 33 0.3 . 1 . . . . . . . . 4782 1 518 . 1 1 55 55 VAL CG1 C 13 20.8 0.3 . 2 . . . . . . . . 4782 1 519 . 1 1 55 55 VAL CG2 C 13 17.9 0.3 . 2 . . . . . . . . 4782 1 520 . 1 1 55 55 VAL N N 15 107.79 0.3 . 1 . . . . . . . . 4782 1 521 . 1 1 56 56 GLY H H 1 9.48 0.05 . 1 . . . . . . . . 4782 1 522 . 1 1 56 56 GLY HA2 H 1 4.81 0.05 . 2 . . . . . . . . 4782 1 523 . 1 1 56 56 GLY HA3 H 1 3.34 0.05 . 2 . . . . . . . . 4782 1 524 . 1 1 56 56 GLY C C 13 172.54 0.3 . 1 . . . . . . . . 4782 1 525 . 1 1 56 56 GLY CA C 13 47.78 0.3 . 1 . . . . . . . . 4782 1 526 . 1 1 56 56 GLY N N 15 106.38 0.3 . 1 . . . . . . . . 4782 1 527 . 1 1 57 57 ALA H H 1 8.47 0.05 . 1 . . . . . . . . 4782 1 528 . 1 1 57 57 ALA HA H 1 5.22 0.05 . 1 . . . . . . . . 4782 1 529 . 1 1 57 57 ALA HB1 H 1 0.42 0.05 . 1 . . . . . . . . 4782 1 530 . 1 1 57 57 ALA HB2 H 1 0.42 0.05 . 1 . . . . . . . . 4782 1 531 . 1 1 57 57 ALA HB3 H 1 0.42 0.05 . 1 . . . . . . . . 4782 1 532 . 1 1 57 57 ALA C C 13 172.74 0.3 . 1 . . . . . . . . 4782 1 533 . 1 1 57 57 ALA CA C 13 50.06 0.3 . 1 . . . . . . . . 4782 1 534 . 1 1 57 57 ALA CB C 13 20.15 0.3 . 1 . . . . . . . . 4782 1 535 . 1 1 57 57 ALA N N 15 124.69 0.3 . 1 . . . . . . . . 4782 1 536 . 1 1 58 58 ASP H H 1 7.93 0.05 . 1 . . . . . . . . 4782 1 537 . 1 1 58 58 ASP HA H 1 5.17 0.05 . 1 . . . . . . . . 4782 1 538 . 1 1 58 58 ASP HB2 H 1 2.94 0.05 . 1 . . . . . . . . 4782 1 539 . 1 1 58 58 ASP HB3 H 1 2.94 0.05 . 1 . . . . . . . . 4782 1 540 . 1 1 58 58 ASP C C 13 173.24 0.3 . 1 . . . . . . . . 4782 1 541 . 1 1 58 58 ASP CA C 13 53.33 0.3 . 1 . . . . . . . . 4782 1 542 . 1 1 58 58 ASP CB C 13 42.74 0.3 . 1 . . . . . . . . 4782 1 543 . 1 1 58 58 ASP N N 15 110.75 0.3 . 1 . . . . . . . . 4782 1 544 . 1 1 59 59 ASN H H 1 8.97 0.05 . 1 . . . . . . . . 4782 1 545 . 1 1 59 59 ASN HA H 1 5.17 0.05 . 1 . . . . . . . . 4782 1 546 . 1 1 59 59 ASN HB2 H 1 2.65 0.05 . 2 . . . . . . . . 4782 1 547 . 1 1 59 59 ASN HB3 H 1 1.56 0.05 . 2 . . . . . . . . 4782 1 548 . 1 1 59 59 ASN C C 13 177.42 0.3 . 1 . . . . . . . . 4782 1 549 . 1 1 59 59 ASN CA C 13 49.46 0.3 . 1 . . . . . . . . 4782 1 550 . 1 1 59 59 ASN CB C 13 36.97 0.3 . 1 . . . . . . . . 4782 1 551 . 1 1 59 59 ASN N N 15 120.6 0.3 . 1 . . . . . . . . 4782 1 552 . 1 1 60 60 LEU H H 1 9.48 0.05 . 1 . . . . . . . . 4782 1 553 . 1 1 60 60 LEU HA H 1 3.86 0.05 . 1 . . . . . . . . 4782 1 554 . 1 1 60 60 LEU HB2 H 1 1.91 0.05 . 2 . . . . . . . . 4782 1 555 . 1 1 60 60 LEU HB3 H 1 1.46 0.05 . 2 . . . . . . . . 4782 1 556 . 1 1 60 60 LEU C C 13 177.89 0.3 . 1 . . . . . . . . 4782 1 557 . 1 1 60 60 LEU CA C 13 57.32 0.3 . 1 . . . . . . . . 4782 1 558 . 1 1 60 60 LEU CB C 13 38.99 0.3 . 1 . . . . . . . . 4782 1 559 . 1 1 60 60 LEU N N 15 119.82 0.3 . 1 . . . . . . . . 4782 1 560 . 1 1 61 61 GLN H H 1 8.52 0.05 . 1 . . . . . . . . 4782 1 561 . 1 1 61 61 GLN HA H 1 4.18 0.05 . 1 . . . . . . . . 4782 1 562 . 1 1 61 61 GLN HB2 H 1 2.31 0.05 . 2 . . . . . . . . 4782 1 563 . 1 1 61 61 GLN HB3 H 1 1.98 0.05 . 2 . . . . . . . . 4782 1 564 . 1 1 61 61 GLN HG2 H 1 2.02 0.05 . 1 . . . . . . . . 4782 1 565 . 1 1 61 61 GLN HG3 H 1 2.02 0.05 . 1 . . . . . . . . 4782 1 566 . 1 1 61 61 GLN C C 13 175.33 0.3 . 1 . . . . . . . . 4782 1 567 . 1 1 61 61 GLN CA C 13 57.67 0.3 . 1 . . . . . . . . 4782 1 568 . 1 1 61 61 GLN CB C 13 27.69 0.3 . 1 . . . . . . . . 4782 1 569 . 1 1 61 61 GLN N N 15 117.27 0.3 . 1 . . . . . . . . 4782 1 570 . 1 1 62 62 ASP H H 1 8.87 0.05 . 1 . . . . . . . . 4782 1 571 . 1 1 62 62 ASP HA H 1 4.95 0.05 . 1 . . . . . . . . 4782 1 572 . 1 1 62 62 ASP HB2 H 1 2.82 0.05 . 2 . . . . . . . . 4782 1 573 . 1 1 62 62 ASP HB3 H 1 2.62 0.05 . 2 . . . . . . . . 4782 1 574 . 1 1 62 62 ASP C C 13 175.90 0.3 . 1 . . . . . . . . 4782 1 575 . 1 1 62 62 ASP CA C 13 53.18 0.3 . 1 . . . . . . . . 4782 1 576 . 1 1 62 62 ASP CB C 13 41.24 0.3 . 1 . . . . . . . . 4782 1 577 . 1 1 62 62 ASP N N 15 115.94 0.3 . 1 . . . . . . . . 4782 1 578 . 1 1 63 63 GLY H H 1 8.15 0.05 . 1 . . . . . . . . 4782 1 579 . 1 1 63 63 GLY HA2 H 1 4.02 0.05 . 1 . . . . . . . . 4782 1 580 . 1 1 63 63 GLY HA3 H 1 4.02 0.05 . 1 . . . . . . . . 4782 1 581 . 1 1 63 63 GLY C C 13 170.23 0.3 . 1 . . . . . . . . 4782 1 582 . 1 1 63 63 GLY CA C 13 43.13 0.3 . 1 . . . . . . . . 4782 1 583 . 1 1 63 63 GLY N N 15 110.21 0.3 . 1 . . . . . . . . 4782 1 584 . 1 1 64 64 ALA H H 1 8.41 0.05 . 1 . . . . . . . . 4782 1 585 . 1 1 64 64 ALA HA H 1 4.15 0.05 . 1 . . . . . . . . 4782 1 586 . 1 1 64 64 ALA HB1 H 1 1.26 0.05 . 1 . . . . . . . . 4782 1 587 . 1 1 64 64 ALA HB2 H 1 1.26 0.05 . 1 . . . . . . . . 4782 1 588 . 1 1 64 64 ALA HB3 H 1 1.26 0.05 . 1 . . . . . . . . 4782 1 589 . 1 1 64 64 ALA C C 13 173.59 0.3 . 1 . . . . . . . . 4782 1 590 . 1 1 64 64 ALA CA C 13 51.10 0.3 . 1 . . . . . . . . 4782 1 591 . 1 1 64 64 ALA CB C 13 15.49 0.3 . 1 . . . . . . . . 4782 1 592 . 1 1 64 64 ALA N N 15 119.56 0.3 . 1 . . . . . . . . 4782 1 593 . 1 1 65 65 TYR H H 1 7.74 0.05 . 1 . . . . . . . . 4782 1 594 . 1 1 65 65 TYR HA H 1 4.81 0.05 . 1 . . . . . . . . 4782 1 595 . 1 1 65 65 TYR HB2 H 1 3.55 0.05 . 2 . . . . . . . . 4782 1 596 . 1 1 65 65 TYR HB3 H 1 2.85 0.05 . 2 . . . . . . . . 4782 1 597 . 1 1 65 65 TYR HD1 H 1 6.91 0.05 . 1 . . . . . . . . 4782 1 598 . 1 1 65 65 TYR HD2 H 1 6.91 0.05 . 1 . . . . . . . . 4782 1 599 . 1 1 65 65 TYR HE1 H 1 6.66 0.05 . 1 . . . . . . . . 4782 1 600 . 1 1 65 65 TYR HE2 H 1 6.66 0.05 . 1 . . . . . . . . 4782 1 601 . 1 1 65 65 TYR C C 13 174.24 0.3 . 1 . . . . . . . . 4782 1 602 . 1 1 65 65 TYR CA C 13 50.96 0.3 . 1 . . . . . . . . 4782 1 603 . 1 1 65 65 TYR CB C 13 33.1 0.3 . 1 . . . . . . . . 4782 1 604 . 1 1 65 65 TYR N N 15 118.6 0.3 . 1 . . . . . . . . 4782 1 605 . 1 1 66 66 ASN H H 1 8 0.05 . 1 . . . . . . . . 4782 1 606 . 1 1 66 66 ASN HA H 1 4.91 0.05 . 1 . . . . . . . . 4782 1 607 . 1 1 66 66 ASN HB2 H 1 3.1 0.05 . 2 . . . . . . . . 4782 1 608 . 1 1 66 66 ASN HB3 H 1 2.7 0.05 . 2 . . . . . . . . 4782 1 609 . 1 1 66 66 ASN C C 13 172.81 0.3 . 1 . . . . . . . . 4782 1 610 . 1 1 66 66 ASN CA C 13 50.67 0.3 . 1 . . . . . . . . 4782 1 611 . 1 1 66 66 ASN CB C 13 35.84 0.3 . 1 . . . . . . . . 4782 1 612 . 1 1 66 66 ASN N N 15 121.41 0.3 . 1 . . . . . . . . 4782 1 613 . 1 1 67 67 PHE H H 1 8.03 0.05 . 1 . . . . . . . . 4782 1 614 . 1 1 67 67 PHE HA H 1 4.32 0.05 . 1 . . . . . . . . 4782 1 615 . 1 1 67 67 PHE HB2 H 1 3.37 0.05 . 2 . . . . . . . . 4782 1 616 . 1 1 67 67 PHE HB3 H 1 2.45 0.05 . 2 . . . . . . . . 4782 1 617 . 1 1 67 67 PHE C C 13 174.15 0.3 . 1 . . . . . . . . 4782 1 618 . 1 1 67 67 PHE CA C 13 57.85 0.3 . 1 . . . . . . . . 4782 1 619 . 1 1 67 67 PHE CB C 13 39.19 0.3 . 1 . . . . . . . . 4782 1 620 . 1 1 67 67 PHE N N 15 118.84 0.3 . 1 . . . . . . . . 4782 1 621 . 1 1 68 68 LEU H H 1 8.88 0.05 . 1 . . . . . . . . 4782 1 622 . 1 1 68 68 LEU HA H 1 4.87 0.05 . 1 . . . . . . . . 4782 1 623 . 1 1 68 68 LEU HB2 H 1 1.81 0.05 . 2 . . . . . . . . 4782 1 624 . 1 1 68 68 LEU HB3 H 1 1.62 0.05 . 2 . . . . . . . . 4782 1 625 . 1 1 68 68 LEU HG H 1 1.81 0.05 . 1 . . . . . . . . 4782 1 626 . 1 1 68 68 LEU C C 13 177.21 0.3 . 1 . . . . . . . . 4782 1 627 . 1 1 68 68 LEU CA C 13 52.14 0.3 . 1 . . . . . . . . 4782 1 628 . 1 1 68 68 LEU CB C 13 44 0.3 . 1 . . . . . . . . 4782 1 629 . 1 1 68 68 LEU N N 15 123.8 0.3 . 1 . . . . . . . . 4782 1 630 . 1 1 69 69 TRP H H 1 9.23 0.05 . 1 . . . . . . . . 4782 1 631 . 1 1 69 69 TRP HA H 1 5.61 0.05 . 1 . . . . . . . . 4782 1 632 . 1 1 69 69 TRP HB2 H 1 3.42 0.05 . 1 . . . . . . . . 4782 1 633 . 1 1 69 69 TRP HB3 H 1 3.42 0.05 . 1 . . . . . . . . 4782 1 634 . 1 1 69 69 TRP HD1 H 1 7.09 0.05 . 1 . . . . . . . . 4782 1 635 . 1 1 69 69 TRP HE1 H 1 10.58 0.05 . 1 . . . . . . . . 4782 1 636 . 1 1 69 69 TRP HE3 H 1 7.97 0.05 . 1 . . . . . . . . 4782 1 637 . 1 1 69 69 TRP HZ2 H 1 6.96 0.05 . 1 . . . . . . . . 4782 1 638 . 1 1 69 69 TRP HZ3 H 1 6.96 0.05 . 1 . . . . . . . . 4782 1 639 . 1 1 69 69 TRP HH2 H 1 6.63 0.05 . 1 . . . . . . . . 4782 1 640 . 1 1 69 69 TRP C C 13 178.6 0.3 . 1 . . . . . . . . 4782 1 641 . 1 1 69 69 TRP CA C 13 55.73 0.3 . 1 . . . . . . . . 4782 1 642 . 1 1 69 69 TRP CB C 13 29.93 0.3 . 1 . . . . . . . . 4782 1 643 . 1 1 69 69 TRP CE3 C 13 120.74 0.3 . 1 . . . . . . . . 4782 1 644 . 1 1 69 69 TRP CZ2 C 13 112.23 0.3 . 1 . . . . . . . . 4782 1 645 . 1 1 69 69 TRP CZ3 C 13 119.52 0.3 . 1 . . . . . . . . 4782 1 646 . 1 1 69 69 TRP CH2 C 13 122.57 0.3 . 1 . . . . . . . . 4782 1 647 . 1 1 69 69 TRP N N 15 123.23 0.3 . 1 . . . . . . . . 4782 1 648 . 1 1 69 69 TRP NE1 N 15 129.49 0.3 . 1 . . . . . . . . 4782 1 649 . 1 1 70 70 ASN H H 1 9.22 0.05 . 1 . . . . . . . . 4782 1 650 . 1 1 70 70 ASN HA H 1 4.64 0.05 . 1 . . . . . . . . 4782 1 651 . 1 1 70 70 ASN HB2 H 1 3.05 0.05 . 1 . . . . . . . . 4782 1 652 . 1 1 70 70 ASN HB3 H 1 3.05 0.05 . 1 . . . . . . . . 4782 1 653 . 1 1 70 70 ASN C C 13 173.38 0.3 . 1 . . . . . . . . 4782 1 654 . 1 1 70 70 ASN CA C 13 53.94 0.3 . 1 . . . . . . . . 4782 1 655 . 1 1 70 70 ASN CB C 13 37.31 0.3 . 1 . . . . . . . . 4782 1 656 . 1 1 70 70 ASN N N 15 118.74 0.3 . 1 . . . . . . . . 4782 1 657 . 1 1 71 71 ASP H H 1 8.50 0.05 . 1 . . . . . . . . 4782 1 658 . 1 1 71 71 ASP HA H 1 4.75 0.05 . 1 . . . . . . . . 4782 1 659 . 1 1 71 71 ASP HB2 H 1 3.11 0.05 . 2 . . . . . . . . 4782 1 660 . 1 1 71 71 ASP HB3 H 1 2.76 0.05 . 2 . . . . . . . . 4782 1 661 . 1 1 71 71 ASP C C 13 175.57 0.3 . 1 . . . . . . . . 4782 1 662 . 1 1 71 71 ASP CA C 13 51.28 0.3 . 1 . . . . . . . . 4782 1 663 . 1 1 71 71 ASP CB C 13 36.73 0.3 . 1 . . . . . . . . 4782 1 664 . 1 1 71 71 ASP N N 15 115.04 0.3 . 1 . . . . . . . . 4782 1 665 . 1 1 72 72 GLY H H 1 8.54 0.05 . 1 . . . . . . . . 4782 1 666 . 1 1 72 72 GLY HA2 H 1 4.34 0.05 . 2 . . . . . . . . 4782 1 667 . 1 1 72 72 GLY HA3 H 1 3.75 0.05 . 2 . . . . . . . . 4782 1 668 . 1 1 72 72 GLY C C 13 171.77 0.3 . 1 . . . . . . . . 4782 1 669 . 1 1 72 72 GLY CA C 13 44.5 0.3 . 1 . . . . . . . . 4782 1 670 . 1 1 72 72 GLY N N 15 107.16 0.3 . 1 . . . . . . . . 4782 1 671 . 1 1 73 73 VAL H H 1 6.69 0.05 . 1 . . . . . . . . 4782 1 672 . 1 1 73 73 VAL HA H 1 4.2 0.05 . 1 . . . . . . . . 4782 1 673 . 1 1 73 73 VAL HB H 1 1.9 0.05 . 1 . . . . . . . . 4782 1 674 . 1 1 73 73 VAL HG11 H 1 0.94 0.05 . 2 . . . . . . . . 4782 1 675 . 1 1 73 73 VAL HG12 H 1 0.94 0.05 . 2 . . . . . . . . 4782 1 676 . 1 1 73 73 VAL HG13 H 1 0.94 0.05 . 2 . . . . . . . . 4782 1 677 . 1 1 73 73 VAL HG21 H 1 1.24 0.05 . 2 . . . . . . . . 4782 1 678 . 1 1 73 73 VAL HG22 H 1 1.24 0.05 . 2 . . . . . . . . 4782 1 679 . 1 1 73 73 VAL HG23 H 1 1.24 0.05 . 2 . . . . . . . . 4782 1 680 . 1 1 73 73 VAL C C 13 173.81 0.3 . 1 . . . . . . . . 4782 1 681 . 1 1 73 73 VAL CA C 13 60.18 0.3 . 1 . . . . . . . . 4782 1 682 . 1 1 73 73 VAL CB C 13 32.43 0.3 . 1 . . . . . . . . 4782 1 683 . 1 1 73 73 VAL CG1 C 13 20.77 0.3 . 2 . . . . . . . . 4782 1 684 . 1 1 73 73 VAL CG2 C 13 19.06 0.3 . 2 . . . . . . . . 4782 1 685 . 1 1 73 73 VAL N N 15 120.44 0.3 . 1 . . . . . . . . 4782 1 686 . 1 1 74 74 SER H H 1 8.72 0.05 . 1 . . . . . . . . 4782 1 687 . 1 1 74 74 SER HA H 1 4.53 0.05 . 1 . . . . . . . . 4782 1 688 . 1 1 74 74 SER HB2 H 1 3.98 0.05 . 1 . . . . . . . . 4782 1 689 . 1 1 74 74 SER HB3 H 1 3.98 0.05 . 1 . . . . . . . . 4782 1 690 . 1 1 74 74 SER C C 13 172.02 0.3 . 1 . . . . . . . . 4782 1 691 . 1 1 74 74 SER CA C 13 59.2 0.3 . 1 . . . . . . . . 4782 1 692 . 1 1 74 74 SER CB C 13 62.36 0.3 . 1 . . . . . . . . 4782 1 693 . 1 1 74 74 SER N N 15 122.21 0.3 . 1 . . . . . . . . 4782 1 694 . 1 1 75 75 LEU H H 1 7.92 0.05 . 1 . . . . . . . . 4782 1 695 . 1 1 75 75 LEU HA H 1 5.13 0.05 . 1 . . . . . . . . 4782 1 696 . 1 1 75 75 LEU HB2 H 1 1.23 0.05 . 2 . . . . . . . . 4782 1 697 . 1 1 75 75 LEU HB3 H 1 0.04 0.05 . 2 . . . . . . . . 4782 1 698 . 1 1 75 75 LEU HG H 1 1.5 0.05 . 1 . . . . . . . . 4782 1 699 . 1 1 75 75 LEU HD11 H 1 0.43 0.05 . 2 . . . . . . . . 4782 1 700 . 1 1 75 75 LEU HD12 H 1 0.43 0.05 . 2 . . . . . . . . 4782 1 701 . 1 1 75 75 LEU HD13 H 1 0.43 0.05 . 2 . . . . . . . . 4782 1 702 . 1 1 75 75 LEU HD21 H 1 -0.49 0.05 . 2 . . . . . . . . 4782 1 703 . 1 1 75 75 LEU HD22 H 1 -0.49 0.05 . 2 . . . . . . . . 4782 1 704 . 1 1 75 75 LEU HD23 H 1 -0.49 0.05 . 2 . . . . . . . . 4782 1 705 . 1 1 75 75 LEU CA C 13 49.41 0.3 . 1 . . . . . . . . 4782 1 706 . 1 1 75 75 LEU CB C 13 39.45 0.3 . 1 . . . . . . . . 4782 1 707 . 1 1 75 75 LEU N N 15 128.14 0.3 . 1 . . . . . . . . 4782 1 708 . 1 1 76 76 PRO HA H 1 4.88 0.05 . 1 . . . . . . . . 4782 1 709 . 1 1 76 76 PRO HB2 H 1 2.57 0.05 . 2 . . . . . . . . 4782 1 710 . 1 1 76 76 PRO HB3 H 1 2.29 0.05 . 2 . . . . . . . . 4782 1 711 . 1 1 76 76 PRO HG2 H 1 2.17 0.05 . 1 . . . . . . . . 4782 1 712 . 1 1 76 76 PRO HG3 H 1 2.17 0.05 . 1 . . . . . . . . 4782 1 713 . 1 1 76 76 PRO HD2 H 1 3.94 0.05 . 1 . . . . . . . . 4782 1 714 . 1 1 76 76 PRO HD3 H 1 3.94 0.05 . 1 . . . . . . . . 4782 1 715 . 1 1 76 76 PRO C C 13 178.33 0.3 . 1 . . . . . . . . 4782 1 716 . 1 1 76 76 PRO CA C 13 60.76 0.3 . 1 . . . . . . . . 4782 1 717 . 1 1 76 76 PRO CB C 13 31.14 0.3 . 1 . . . . . . . . 4782 1 718 . 1 1 77 77 THR H H 1 8.92 0.05 . 1 . . . . . . . . 4782 1 719 . 1 1 77 77 THR HA H 1 3.86 0.05 . 1 . . . . . . . . 4782 1 720 . 1 1 77 77 THR HB H 1 4.16 0.05 . 1 . . . . . . . . 4782 1 721 . 1 1 77 77 THR C C 13 171.6 0.3 . 1 . . . . . . . . 4782 1 722 . 1 1 77 77 THR CA C 13 63.22 0.3 . 1 . . . . . . . . 4782 1 723 . 1 1 77 77 THR CB C 13 66.49 0.3 . 1 . . . . . . . . 4782 1 724 . 1 1 77 77 THR N N 15 113.56 0.3 . 1 . . . . . . . . 4782 1 725 . 1 1 78 78 ASP H H 1 7.98 0.05 . 1 . . . . . . . . 4782 1 726 . 1 1 78 78 ASP HA H 1 4.78 0.05 . 1 . . . . . . . . 4782 1 727 . 1 1 78 78 ASP HB2 H 1 3.01 0.05 . 2 . . . . . . . . 4782 1 728 . 1 1 78 78 ASP HB3 H 1 2.59 0.05 . 2 . . . . . . . . 4782 1 729 . 1 1 78 78 ASP C C 13 174.71 0.3 . 1 . . . . . . . . 4782 1 730 . 1 1 78 78 ASP CA C 13 51.10 0.3 . 1 . . . . . . . . 4782 1 731 . 1 1 78 78 ASP CB C 13 38.01 0.3 . 1 . . . . . . . . 4782 1 732 . 1 1 78 78 ASP N N 15 115.96 0.3 . 1 . . . . . . . . 4782 1 733 . 1 1 79 79 SER H H 1 7.27 0.05 . 1 . . . . . . . . 4782 1 734 . 1 1 79 79 SER HA H 1 4.43 0.05 . 1 . . . . . . . . 4782 1 735 . 1 1 79 79 SER HB2 H 1 4.2 0.05 . 2 . . . . . . . . 4782 1 736 . 1 1 79 79 SER HB3 H 1 3.86 0.05 . 2 . . . . . . . . 4782 1 737 . 1 1 79 79 SER C C 13 174.44 0.3 . 1 . . . . . . . . 4782 1 738 . 1 1 79 79 SER CA C 13 57.68 0.3 . 1 . . . . . . . . 4782 1 739 . 1 1 79 79 SER CB C 13 62.21 0.3 . 1 . . . . . . . . 4782 1 740 . 1 1 79 79 SER N N 15 111.98 0.3 . 1 . . . . . . . . 4782 1 741 . 1 1 80 80 ASP H H 1 8.58 0.05 . 1 . . . . . . . . 4782 1 742 . 1 1 80 80 ASP HA H 1 4.62 0.05 . 1 . . . . . . . . 4782 1 743 . 1 1 80 80 ASP HB2 H 1 2.82 0.05 . 2 . . . . . . . . 4782 1 744 . 1 1 80 80 ASP HB3 H 1 4.47 0.05 . 2 . . . . . . . . 4782 1 745 . 1 1 80 80 ASP C C 13 174.82 0.3 . 1 . . . . . . . . 4782 1 746 . 1 1 80 80 ASP CA C 13 53.58 0.3 . 1 . . . . . . . . 4782 1 747 . 1 1 80 80 ASP CB C 13 38.03 0.3 . 1 . . . . . . . . 4782 1 748 . 1 1 80 80 ASP N N 15 126.94 0.3 . 1 . . . . . . . . 4782 1 749 . 1 1 81 81 LEU H H 1 8.08 0.05 . 1 . . . . . . . . 4782 1 750 . 1 1 81 81 LEU HA H 1 4.17 0.05 . 1 . . . . . . . . 4782 1 751 . 1 1 81 81 LEU HB2 H 1 1.31 0.05 . 1 . . . . . . . . 4782 1 752 . 1 1 81 81 LEU HB3 H 1 1.31 0.05 . 1 . . . . . . . . 4782 1 753 . 1 1 81 81 LEU C C 13 174.79 0.3 . 1 . . . . . . . . 4782 1 754 . 1 1 81 81 LEU CA C 13 53.56 0.3 . 1 . . . . . . . . 4782 1 755 . 1 1 81 81 LEU CB C 13 41.38 0.3 . 1 . . . . . . . . 4782 1 756 . 1 1 81 81 LEU N N 15 117.44 0.3 . 1 . . . . . . . . 4782 1 757 . 1 1 82 82 TRP H H 1 6.92 0.05 . 1 . . . . . . . . 4782 1 758 . 1 1 82 82 TRP HA H 1 4.23 0.05 . 1 . . . . . . . . 4782 1 759 . 1 1 82 82 TRP HB2 H 1 3.37 0.05 . 2 . . . . . . . . 4782 1 760 . 1 1 82 82 TRP HB3 H 1 2.94 0.05 . 2 . . . . . . . . 4782 1 761 . 1 1 82 82 TRP HD1 H 1 7.62 0.05 . 1 . . . . . . . . 4782 1 762 . 1 1 82 82 TRP HE1 H 1 9.74 0.05 . 1 . . . . . . . . 4782 1 763 . 1 1 82 82 TRP HE3 H 1 7.57 0.05 . 1 . . . . . . . . 4782 1 764 . 1 1 82 82 TRP HZ2 H 1 6.46 0.05 . 1 . . . . . . . . 4782 1 765 . 1 1 82 82 TRP HZ3 H 1 7.15 0.05 . 1 . . . . . . . . 4782 1 766 . 1 1 82 82 TRP HH2 H 1 5.26 0.05 . 1 . . . . . . . . 4782 1 767 . 1 1 82 82 TRP C C 13 174.93 0.3 . 1 . . . . . . . . 4782 1 768 . 1 1 82 82 TRP CA C 13 57.25 0.3 . 1 . . . . . . . . 4782 1 769 . 1 1 82 82 TRP CB C 13 28.75 0.3 . 1 . . . . . . . . 4782 1 770 . 1 1 82 82 TRP CZ2 C 13 111.73 0.3 . 1 . . . . . . . . 4782 1 771 . 1 1 82 82 TRP CZ3 C 13 119.08 0.3 . 1 . . . . . . . . 4782 1 772 . 1 1 82 82 TRP CH2 C 13 121.46 0.3 . 1 . . . . . . . . 4782 1 773 . 1 1 82 82 TRP N N 15 116.19 0.3 . 1 . . . . . . . . 4782 1 774 . 1 1 82 82 TRP NE1 N 15 126.98 0.3 . 1 . . . . . . . . 4782 1 775 . 1 1 83 83 SER H H 1 9.41 0.05 . 1 . . . . . . . . 4782 1 776 . 1 1 83 83 SER HA H 1 4.65 0.05 . 1 . . . . . . . . 4782 1 777 . 1 1 83 83 SER HB2 H 1 3.76 0.05 . 1 . . . . . . . . 4782 1 778 . 1 1 83 83 SER HB3 H 1 3.76 0.05 . 1 . . . . . . . . 4782 1 779 . 1 1 83 83 SER CA C 13 57.58 0.3 . 1 . . . . . . . . 4782 1 780 . 1 1 83 83 SER CB C 13 61.73 0.3 . 1 . . . . . . . . 4782 1 781 . 1 1 83 83 SER N N 15 118.42 0.3 . 1 . . . . . . . . 4782 1 782 . 1 1 84 84 PRO HA H 1 4.13 0.05 . 1 . . . . . . . . 4782 1 783 . 1 1 84 84 PRO HB2 H 1 2.08 0.05 . 2 . . . . . . . . 4782 1 784 . 1 1 84 84 PRO HB3 H 1 1.53 0.05 . 2 . . . . . . . . 4782 1 785 . 1 1 84 84 PRO C C 13 174.52 0.3 . 1 . . . . . . . . 4782 1 786 . 1 1 84 84 PRO CA C 13 62.2 0.3 . 1 . . . . . . . . 4782 1 787 . 1 1 84 84 PRO CB C 13 29.31 0.3 . 1 . . . . . . . . 4782 1 788 . 1 1 85 85 ASN H H 1 8.43 0.05 . 1 . . . . . . . . 4782 1 789 . 1 1 85 85 ASN HA H 1 4.11 0.05 . 1 . . . . . . . . 4782 1 790 . 1 1 85 85 ASN HB2 H 1 3.08 0.05 . 1 . . . . . . . . 4782 1 791 . 1 1 85 85 ASN HB3 H 1 3.08 0.05 . 1 . . . . . . . . 4782 1 792 . 1 1 85 85 ASN C C 13 171.11 0.3 . 1 . . . . . . . . 4782 1 793 . 1 1 85 85 ASN CA C 13 53.58 0.3 . 1 . . . . . . . . 4782 1 794 . 1 1 85 85 ASN CB C 13 36.73 0.3 . 1 . . . . . . . . 4782 1 795 . 1 1 85 85 ASN N N 15 115.04 0.3 . 1 . . . . . . . . 4782 1 796 . 1 1 86 86 GLU H H 1 7.74 0.05 . 1 . . . . . . . . 4782 1 797 . 1 1 86 86 GLU HA H 1 4.42 0.05 . 1 . . . . . . . . 4782 1 798 . 1 1 86 86 GLU HB2 H 1 2.33 0.05 . 2 . . . . . . . . 4782 1 799 . 1 1 86 86 GLU HB3 H 1 2 0.05 . 2 . . . . . . . . 4782 1 800 . 1 1 86 86 GLU CA C 13 51.28 0.3 . 1 . . . . . . . . 4782 1 801 . 1 1 86 86 GLU CB C 13 27.52 0.3 . 1 . . . . . . . . 4782 1 802 . 1 1 86 86 GLU N N 15 116.18 0.3 . 1 . . . . . . . . 4782 1 803 . 1 1 87 87 PRO HA H 1 4.86 0.05 . 1 . . . . . . . . 4782 1 804 . 1 1 87 87 PRO HB2 H 1 2.01 0.05 . 1 . . . . . . . . 4782 1 805 . 1 1 87 87 PRO HB3 H 1 2.01 0.05 . 1 . . . . . . . . 4782 1 806 . 1 1 87 87 PRO C C 13 174.36 0.3 . 1 . . . . . . . . 4782 1 807 . 1 1 87 87 PRO CA C 13 59.79 0.3 . 1 . . . . . . . . 4782 1 808 . 1 1 87 87 PRO CB C 13 31.55 0.3 . 1 . . . . . . . . 4782 1 809 . 1 1 88 88 SER H H 1 8.72 0.05 . 1 . . . . . . . . 4782 1 810 . 1 1 88 88 SER HA H 1 4.76 0.05 . 1 . . . . . . . . 4782 1 811 . 1 1 88 88 SER HB2 H 1 3.95 0.05 . 1 . . . . . . . . 4782 1 812 . 1 1 88 88 SER HB3 H 1 3.95 0.05 . 1 . . . . . . . . 4782 1 813 . 1 1 88 88 SER C C 13 173.17 0.3 . 1 . . . . . . . . 4782 1 814 . 1 1 88 88 SER CA C 13 57.86 0.3 . 1 . . . . . . . . 4782 1 815 . 1 1 88 88 SER CB C 13 64.42 0.3 . 1 . . . . . . . . 4782 1 816 . 1 1 88 88 SER N N 15 115.2 0.3 . 1 . . . . . . . . 4782 1 817 . 1 1 89 89 ASN H H 1 10.55 0.05 . 1 . . . . . . . . 4782 1 818 . 1 1 89 89 ASN HA H 1 4.48 0.05 . 1 . . . . . . . . 4782 1 819 . 1 1 89 89 ASN CA C 13 51.84 0.3 . 1 . . . . . . . . 4782 1 820 . 1 1 89 89 ASN CB C 13 34.35 0.3 . 1 . . . . . . . . 4782 1 821 . 1 1 89 89 ASN N N 15 128.94 0.3 . 1 . . . . . . . . 4782 1 822 . 1 1 90 90 PRO HA H 1 3.97 0.05 . 1 . . . . . . . . 4782 1 823 . 1 1 90 90 PRO HB2 H 1 1.94 0.05 . 1 . . . . . . . . 4782 1 824 . 1 1 90 90 PRO HB3 H 1 1.94 0.05 . 1 . . . . . . . . 4782 1 825 . 1 1 90 90 PRO C C 13 175.28 0.3 . 1 . . . . . . . . 4782 1 826 . 1 1 90 90 PRO CA C 13 62.46 0.3 . 1 . . . . . . . . 4782 1 827 . 1 1 90 90 PRO CB C 13 28.76 0.3 . 1 . . . . . . . . 4782 1 828 . 1 1 91 91 GLN H H 1 8.09 0.05 . 1 . . . . . . . . 4782 1 829 . 1 1 91 91 GLN HA H 1 3.47 0.05 . 1 . . . . . . . . 4782 1 830 . 1 1 91 91 GLN HB2 H 1 1.6 0.05 . 1 . . . . . . . . 4782 1 831 . 1 1 91 91 GLN HB3 H 1 1.6 0.05 . 1 . . . . . . . . 4782 1 832 . 1 1 91 91 GLN C C 13 173.78 0.3 . 1 . . . . . . . . 4782 1 833 . 1 1 91 91 GLN CA C 13 56.97 0.3 . 1 . . . . . . . . 4782 1 834 . 1 1 91 91 GLN CB C 13 27.25 0.3 . 1 . . . . . . . . 4782 1 835 . 1 1 91 91 GLN N N 15 119.78 0.3 . 1 . . . . . . . . 4782 1 836 . 1 1 92 92 SER H H 1 7.42 0.05 . 1 . . . . . . . . 4782 1 837 . 1 1 92 92 SER HA H 1 4.3 0.05 . 1 . . . . . . . . 4782 1 838 . 1 1 92 92 SER HB2 H 1 4.48 0.05 . 2 . . . . . . . . 4782 1 839 . 1 1 92 92 SER HB3 H 1 4.14 0.05 . 2 . . . . . . . . 4782 1 840 . 1 1 92 92 SER C C 13 173.34 0.3 . 1 . . . . . . . . 4782 1 841 . 1 1 92 92 SER CA C 13 56.51 0.3 . 1 . . . . . . . . 4782 1 842 . 1 1 92 92 SER CB C 13 62.03 0.3 . 1 . . . . . . . . 4782 1 843 . 1 1 92 92 SER N N 15 108.29 0.3 . 1 . . . . . . . . 4782 1 844 . 1 1 93 93 TRP H H 1 7.79 0.05 . 1 . . . . . . . . 4782 1 845 . 1 1 93 93 TRP HA H 1 4.78 0.05 . 1 . . . . . . . . 4782 1 846 . 1 1 93 93 TRP HB2 H 1 3.33 0.05 . 2 . . . . . . . . 4782 1 847 . 1 1 93 93 TRP HB3 H 1 3.23 0.05 . 2 . . . . . . . . 4782 1 848 . 1 1 93 93 TRP HD1 H 1 7.6 0.05 . 1 . . . . . . . . 4782 1 849 . 1 1 93 93 TRP HE1 H 1 10.15 0.05 . 1 . . . . . . . . 4782 1 850 . 1 1 93 93 TRP HE3 H 1 7.16 0.05 . 1 . . . . . . . . 4782 1 851 . 1 1 93 93 TRP HZ2 H 1 7.57 0.05 . 1 . . . . . . . . 4782 1 852 . 1 1 93 93 TRP HZ3 H 1 7.35 0.05 . 1 . . . . . . . . 4782 1 853 . 1 1 93 93 TRP HH2 H 1 7.35 0.05 . 1 . . . . . . . . 4782 1 854 . 1 1 93 93 TRP C C 13 175.23 0.3 . 1 . . . . . . . . 4782 1 855 . 1 1 93 93 TRP CA C 13 54.91 0.3 . 1 . . . . . . . . 4782 1 856 . 1 1 93 93 TRP CB C 13 28.06 0.3 . 1 . . . . . . . . 4782 1 857 . 1 1 93 93 TRP CZ2 C 13 113.58 0.3 . 1 . . . . . . . . 4782 1 858 . 1 1 93 93 TRP CZ3 C 13 123.27 0.3 . 1 . . . . . . . . 4782 1 859 . 1 1 93 93 TRP CH2 C 13 122.9 0.3 . 1 . . . . . . . . 4782 1 860 . 1 1 93 93 TRP N N 15 123.25 0.3 . 1 . . . . . . . . 4782 1 861 . 1 1 93 93 TRP NE1 N 15 127.74 0.3 . 1 . . . . . . . . 4782 1 862 . 1 1 94 94 GLN H H 1 7.98 0.05 . 1 . . . . . . . . 4782 1 863 . 1 1 94 94 GLN HA H 1 4.54 0.05 . 1 . . . . . . . . 4782 1 864 . 1 1 94 94 GLN HB2 H 1 2.03 0.05 . 2 . . . . . . . . 4782 1 865 . 1 1 94 94 GLN HB3 H 1 1.85 0.05 . 2 . . . . . . . . 4782 1 866 . 1 1 94 94 GLN HG2 H 1 2.56 0.05 . 2 . . . . . . . . 4782 1 867 . 1 1 94 94 GLN HG3 H 1 2.25 0.05 . 2 . . . . . . . . 4782 1 868 . 1 1 94 94 GLN C C 13 173.43 0.3 . 1 . . . . . . . . 4782 1 869 . 1 1 94 94 GLN CA C 13 55.38 0.3 . 1 . . . . . . . . 4782 1 870 . 1 1 94 94 GLN CB C 13 26.31 0.3 . 1 . . . . . . . . 4782 1 871 . 1 1 94 94 GLN N N 15 119.639 0.3 . 1 . . . . . . . . 4782 1 872 . 1 1 95 95 LEU H H 1 9.55 0.05 . 1 . . . . . . . . 4782 1 873 . 1 1 95 95 LEU HA H 1 5.2 0.05 . 1 . . . . . . . . 4782 1 874 . 1 1 95 95 LEU HB2 H 1 1.82 0.05 . 1 . . . . . . . . 4782 1 875 . 1 1 95 95 LEU HB3 H 1 1.82 0.05 . 1 . . . . . . . . 4782 1 876 . 1 1 95 95 LEU HG H 1 1.68 0.05 . 1 . . . . . . . . 4782 1 877 . 1 1 95 95 LEU C C 13 172.37 0.3 . 1 . . . . . . . . 4782 1 878 . 1 1 95 95 LEU CA C 13 51.98 0.3 . 1 . . . . . . . . 4782 1 879 . 1 1 95 95 LEU CB C 13 44.72 0.3 . 1 . . . . . . . . 4782 1 880 . 1 1 95 95 LEU N N 15 126.59 0.3 . 1 . . . . . . . . 4782 1 881 . 1 1 96 96 CYS H H 1 9.09 0.05 . 1 . . . . . . . . 4782 1 882 . 1 1 96 96 CYS HA H 1 4.81 0.05 . 1 . . . . . . . . 4782 1 883 . 1 1 96 96 CYS HB2 H 1 2.61 0.05 . 2 . . . . . . . . 4782 1 884 . 1 1 96 96 CYS HB3 H 1 2.38 0.05 . 2 . . . . . . . . 4782 1 885 . 1 1 96 96 CYS C C 13 170.21 0.3 . 1 . . . . . . . . 4782 1 886 . 1 1 96 96 CYS CA C 13 55.80 0.3 . 1 . . . . . . . . 4782 1 887 . 1 1 96 96 CYS CB C 13 45.83 0.3 . 1 . . . . . . . . 4782 1 888 . 1 1 96 96 CYS N N 15 120.4 0.3 . 1 . . . . . . . . 4782 1 889 . 1 1 97 97 VAL H H 1 7.68 0.05 . 1 . . . . . . . . 4782 1 890 . 1 1 97 97 VAL HA H 1 4.9 0.05 . 1 . . . . . . . . 4782 1 891 . 1 1 97 97 VAL HB H 1 1.61 0.05 . 1 . . . . . . . . 4782 1 892 . 1 1 97 97 VAL HG11 H 1 0.39 0.05 . 2 . . . . . . . . 4782 1 893 . 1 1 97 97 VAL HG12 H 1 0.39 0.05 . 2 . . . . . . . . 4782 1 894 . 1 1 97 97 VAL HG13 H 1 0.39 0.05 . 2 . . . . . . . . 4782 1 895 . 1 1 97 97 VAL HG21 H 1 0.19 0.05 . 2 . . . . . . . . 4782 1 896 . 1 1 97 97 VAL HG22 H 1 0.19 0.05 . 2 . . . . . . . . 4782 1 897 . 1 1 97 97 VAL HG23 H 1 0.19 0.05 . 2 . . . . . . . . 4782 1 898 . 1 1 97 97 VAL C C 13 170.62 0.3 . 1 . . . . . . . . 4782 1 899 . 1 1 97 97 VAL CA C 13 60.35 0.3 . 1 . . . . . . . . 4782 1 900 . 1 1 97 97 VAL CB C 13 25.31 0.3 . 1 . . . . . . . . 4782 1 901 . 1 1 97 97 VAL CG1 C 13 21.92 0.3 . 2 . . . . . . . . 4782 1 902 . 1 1 97 97 VAL CG2 C 13 21.59 0.3 . 2 . . . . . . . . 4782 1 903 . 1 1 97 97 VAL N N 15 121.13 0.3 . 1 . . . . . . . . 4782 1 904 . 1 1 98 98 GLN H H 1 8.78 0.05 . 1 . . . . . . . . 4782 1 905 . 1 1 98 98 GLN HA H 1 5.86 0.05 . 1 . . . . . . . . 4782 1 906 . 1 1 98 98 GLN HB2 H 1 2.1 0.05 . 1 . . . . . . . . 4782 1 907 . 1 1 98 98 GLN HB3 H 1 2.1 0.05 . 1 . . . . . . . . 4782 1 908 . 1 1 98 98 GLN HG2 H 1 2.34 0.05 . 1 . . . . . . . . 4782 1 909 . 1 1 98 98 GLN HG3 H 1 2.34 0.05 . 1 . . . . . . . . 4782 1 910 . 1 1 98 98 GLN C C 13 175.08 0.3 . 1 . . . . . . . . 4782 1 911 . 1 1 98 98 GLN CA C 13 50.22 0.3 . 1 . . . . . . . . 4782 1 912 . 1 1 98 98 GLN CB C 13 29.07 0.3 . 1 . . . . . . . . 4782 1 913 . 1 1 98 98 GLN N N 15 120.3 0.3 . 1 . . . . . . . . 4782 1 914 . 1 1 99 99 ILE H H 1 9.75 0.05 . 1 . . . . . . . . 4782 1 915 . 1 1 99 99 ILE HA H 1 3.89 0.05 . 1 . . . . . . . . 4782 1 916 . 1 1 99 99 ILE HB H 1 1.82 0.05 . 1 . . . . . . . . 4782 1 917 . 1 1 99 99 ILE HG12 H 1 1.47 0.05 . 2 . . . . . . . . 4782 1 918 . 1 1 99 99 ILE HG13 H 1 0.56 0.05 . 2 . . . . . . . . 4782 1 919 . 1 1 99 99 ILE HG21 H 1 0.99 0.05 . 1 . . . . . . . . 4782 1 920 . 1 1 99 99 ILE HG22 H 1 0.99 0.05 . 1 . . . . . . . . 4782 1 921 . 1 1 99 99 ILE HG23 H 1 0.99 0.05 . 1 . . . . . . . . 4782 1 922 . 1 1 99 99 ILE HD11 H 1 0.77 0.05 . 1 . . . . . . . . 4782 1 923 . 1 1 99 99 ILE HD12 H 1 0.77 0.05 . 1 . . . . . . . . 4782 1 924 . 1 1 99 99 ILE HD13 H 1 0.77 0.05 . 1 . . . . . . . . 4782 1 925 . 1 1 99 99 ILE C C 13 172.94 0.3 . 1 . . . . . . . . 4782 1 926 . 1 1 99 99 ILE CA C 13 62.07 0.3 . 1 . . . . . . . . 4782 1 927 . 1 1 99 99 ILE CB C 13 38.11 0.3 . 1 . . . . . . . . 4782 1 928 . 1 1 99 99 ILE N N 15 120.64 0.3 . 1 . . . . . . . . 4782 1 929 . 1 1 100 100 TRP H H 1 9.02 0.05 . 1 . . . . . . . . 4782 1 930 . 1 1 100 100 TRP HA H 1 5.17 0.05 . 1 . . . . . . . . 4782 1 931 . 1 1 100 100 TRP HB2 H 1 3.72 0.05 . 2 . . . . . . . . 4782 1 932 . 1 1 100 100 TRP HB3 H 1 3.11 0.05 . 2 . . . . . . . . 4782 1 933 . 1 1 100 100 TRP HE1 H 1 10.09 0.05 . 1 . . . . . . . . 4782 1 934 . 1 1 100 100 TRP HE3 H 1 7.85 0.05 . 1 . . . . . . . . 4782 1 935 . 1 1 100 100 TRP HZ2 H 1 7.49 0.05 . 1 . . . . . . . . 4782 1 936 . 1 1 100 100 TRP HZ3 H 1 7.59 0.05 . 1 . . . . . . . . 4782 1 937 . 1 1 100 100 TRP HH2 H 1 7.41 0.05 . 1 . . . . . . . . 4782 1 938 . 1 1 100 100 TRP C C 13 176.23 0.3 . 1 . . . . . . . . 4782 1 939 . 1 1 100 100 TRP CA C 13 51.24 0.3 . 1 . . . . . . . . 4782 1 940 . 1 1 100 100 TRP CB C 13 30.25 0.3 . 1 . . . . . . . . 4782 1 941 . 1 1 100 100 TRP CE3 C 13 119.44 0.3 . 1 . . . . . . . . 4782 1 942 . 1 1 100 100 TRP CZ2 C 13 112.77 0.3 . 1 . . . . . . . . 4782 1 943 . 1 1 100 100 TRP CH2 C 13 123.78 0.3 . 1 . . . . . . . . 4782 1 944 . 1 1 100 100 TRP N N 15 128 0.3 . 1 . . . . . . . . 4782 1 945 . 1 1 100 100 TRP NE1 N 15 128.04 0.3 . 1 . . . . . . . . 4782 1 946 . 1 1 101 101 SER H H 1 10.46 0.05 . 1 . . . . . . . . 4782 1 947 . 1 1 101 101 SER HA H 1 4.37 0.05 . 1 . . . . . . . . 4782 1 948 . 1 1 101 101 SER HB2 H 1 3.68 0.05 . 1 . . . . . . . . 4782 1 949 . 1 1 101 101 SER HB3 H 1 3.68 0.05 . 1 . . . . . . . . 4782 1 950 . 1 1 101 101 SER C C 13 173.19 0.3 . 1 . . . . . . . . 4782 1 951 . 1 1 101 101 SER CA C 13 59.39 0.3 . 1 . . . . . . . . 4782 1 952 . 1 1 101 101 SER CB C 13 61.99 0.3 . 1 . . . . . . . . 4782 1 953 . 1 1 101 101 SER N N 15 126.98 0.3 . 1 . . . . . . . . 4782 1 954 . 1 1 102 102 LYS H H 1 5.68 0.05 . 1 . . . . . . . . 4782 1 955 . 1 1 102 102 LYS HA H 1 3.42 0.05 . 1 . . . . . . . . 4782 1 956 . 1 1 102 102 LYS HB2 H 1 0.49 0.05 . 1 . . . . . . . . 4782 1 957 . 1 1 102 102 LYS HB3 H 1 0.49 0.05 . 1 . . . . . . . . 4782 1 958 . 1 1 102 102 LYS HG2 H 1 0.43 0.05 . 2 . . . . . . . . 4782 1 959 . 1 1 102 102 LYS HG3 H 1 -0.33 0.05 . 2 . . . . . . . . 4782 1 960 . 1 1 102 102 LYS HD2 H 1 1.09 0.05 . 2 . . . . . . . . 4782 1 961 . 1 1 102 102 LYS HD3 H 1 0.86 0.05 . 2 . . . . . . . . 4782 1 962 . 1 1 102 102 LYS HE2 H 1 2.65 0.05 . 1 . . . . . . . . 4782 1 963 . 1 1 102 102 LYS HE3 H 1 2.65 0.05 . 1 . . . . . . . . 4782 1 964 . 1 1 102 102 LYS C C 13 173.87 0.3 . 1 . . . . . . . . 4782 1 965 . 1 1 102 102 LYS CA C 13 57.14 0.3 . 1 . . . . . . . . 4782 1 966 . 1 1 102 102 LYS CB C 13 29.55 0.3 . 1 . . . . . . . . 4782 1 967 . 1 1 102 102 LYS CG C 13 22.11 0.3 . 1 . . . . . . . . 4782 1 968 . 1 1 102 102 LYS CD C 13 27.29 0.3 . 1 . . . . . . . . 4782 1 969 . 1 1 102 102 LYS CE C 13 40.15 0.3 . 1 . . . . . . . . 4782 1 970 . 1 1 102 102 LYS N N 15 122 0.3 . 1 . . . . . . . . 4782 1 971 . 1 1 103 103 TYR H H 1 5.99 0.05 . 1 . . . . . . . . 4782 1 972 . 1 1 103 103 TYR HA H 1 4.57 0.05 . 1 . . . . . . . . 4782 1 973 . 1 1 103 103 TYR HB2 H 1 3.24 0.05 . 2 . . . . . . . . 4782 1 974 . 1 1 103 103 TYR HB3 H 1 2.55 0.05 . 2 . . . . . . . . 4782 1 975 . 1 1 103 103 TYR HD1 H 1 6.97 0.05 . 1 . . . . . . . . 4782 1 976 . 1 1 103 103 TYR HD2 H 1 6.97 0.05 . 1 . . . . . . . . 4782 1 977 . 1 1 103 103 TYR C C 13 172.72 0.3 . 1 . . . . . . . . 4782 1 978 . 1 1 103 103 TYR CA C 13 55.72 0.3 . 1 . . . . . . . . 4782 1 979 . 1 1 103 103 TYR CB C 13 40.24 0.3 . 1 . . . . . . . . 4782 1 980 . 1 1 103 103 TYR N N 15 109.57 0.3 . 1 . . . . . . . . 4782 1 981 . 1 1 104 104 ASN H H 1 9.14 0.05 . 1 . . . . . . . . 4782 1 982 . 1 1 104 104 ASN HA H 1 4.04 0.05 . 1 . . . . . . . . 4782 1 983 . 1 1 104 104 ASN HB2 H 1 3.29 0.05 . 2 . . . . . . . . 4782 1 984 . 1 1 104 104 ASN HB3 H 1 2.38 0.05 . 2 . . . . . . . . 4782 1 985 . 1 1 104 104 ASN C C 13 171.04 0.3 . 1 . . . . . . . . 4782 1 986 . 1 1 104 104 ASN CA C 13 53.02 0.3 . 1 . . . . . . . . 4782 1 987 . 1 1 104 104 ASN CB C 13 37.1 0.3 . 1 . . . . . . . . 4782 1 988 . 1 1 104 104 ASN N N 15 120.75 0.3 . 1 . . . . . . . . 4782 1 989 . 1 1 105 105 LEU H H 1 6.97 0.05 . 1 . . . . . . . . 4782 1 990 . 1 1 105 105 LEU HA H 1 4.6 0.05 . 1 . . . . . . . . 4782 1 991 . 1 1 105 105 LEU HB2 H 1 1.75 0.05 . 2 . . . . . . . . 4782 1 992 . 1 1 105 105 LEU HB3 H 1 1.68 0.05 . 2 . . . . . . . . 4782 1 993 . 1 1 105 105 LEU HD11 H 1 0.99 0.05 . 2 . . . . . . . . 4782 1 994 . 1 1 105 105 LEU HD12 H 1 0.99 0.05 . 2 . . . . . . . . 4782 1 995 . 1 1 105 105 LEU HD13 H 1 0.99 0.05 . 2 . . . . . . . . 4782 1 996 . 1 1 105 105 LEU HD21 H 1 0.85 0.05 . 2 . . . . . . . . 4782 1 997 . 1 1 105 105 LEU HD22 H 1 0.85 0.05 . 2 . . . . . . . . 4782 1 998 . 1 1 105 105 LEU HD23 H 1 0.85 0.05 . 2 . . . . . . . . 4782 1 999 . 1 1 105 105 LEU C C 13 174.97 0.3 . 1 . . . . . . . . 4782 1 1000 . 1 1 105 105 LEU CA C 13 51.39 0.3 . 1 . . . . . . . . 4782 1 1001 . 1 1 105 105 LEU CB C 13 45.6 0.3 . 1 . . . . . . . . 4782 1 1002 . 1 1 105 105 LEU CD1 C 13 19.43 0.3 . 2 . . . . . . . . 4782 1 1003 . 1 1 105 105 LEU CD2 C 13 25.13 0.3 . 2 . . . . . . . . 4782 1 1004 . 1 1 105 105 LEU N N 15 113.52 0.3 . 1 . . . . . . . . 4782 1 1005 . 1 1 106 106 LEU H H 1 9.11 0.05 . 1 . . . . . . . . 4782 1 1006 . 1 1 106 106 LEU HA H 1 5.46 0.05 . 1 . . . . . . . . 4782 1 1007 . 1 1 106 106 LEU HB2 H 1 0.56 0.05 . 1 . . . . . . . . 4782 1 1008 . 1 1 106 106 LEU HB3 H 1 0.56 0.05 . 1 . . . . . . . . 4782 1 1009 . 1 1 106 106 LEU HD11 H 1 0.11 0.05 . 2 . . . . . . . . 4782 1 1010 . 1 1 106 106 LEU HD12 H 1 0.11 0.05 . 2 . . . . . . . . 4782 1 1011 . 1 1 106 106 LEU HD13 H 1 0.11 0.05 . 2 . . . . . . . . 4782 1 1012 . 1 1 106 106 LEU HD21 H 1 0.52 0.05 . 2 . . . . . . . . 4782 1 1013 . 1 1 106 106 LEU HD22 H 1 0.52 0.05 . 2 . . . . . . . . 4782 1 1014 . 1 1 106 106 LEU HD23 H 1 0.52 0.05 . 2 . . . . . . . . 4782 1 1015 . 1 1 106 106 LEU C C 13 178.31 0.3 . 1 . . . . . . . . 4782 1 1016 . 1 1 106 106 LEU CA C 13 53.39 0.3 . 1 . . . . . . . . 4782 1 1017 . 1 1 106 106 LEU CB C 13 39.4 0.3 . 1 . . . . . . . . 4782 1 1018 . 1 1 106 106 LEU CD1 C 13 24.37 0.3 . 2 . . . . . . . . 4782 1 1019 . 1 1 106 106 LEU CD2 C 13 20.92 0.3 . 2 . . . . . . . . 4782 1 1020 . 1 1 106 106 LEU N N 15 116.08 0.3 . 1 . . . . . . . . 4782 1 1021 . 1 1 107 107 ASP H H 1 9.02 0.05 . 1 . . . . . . . . 4782 1 1022 . 1 1 107 107 ASP HA H 1 5.00 0.05 . 1 . . . . . . . . 4782 1 1023 . 1 1 107 107 ASP HB2 H 1 3.29 0.05 . 2 . . . . . . . . 4782 1 1024 . 1 1 107 107 ASP HB3 H 1 2.32 0.05 . 2 . . . . . . . . 4782 1 1025 . 1 1 107 107 ASP C C 13 171.56 0.3 . 1 . . . . . . . . 4782 1 1026 . 1 1 107 107 ASP CA C 13 53.39 0.3 . 1 . . . . . . . . 4782 1 1027 . 1 1 107 107 ASP CB C 13 45.78 0.3 . 1 . . . . . . . . 4782 1 1028 . 1 1 107 107 ASP N N 15 120.42 0.3 . 1 . . . . . . . . 4782 1 1029 . 1 1 108 108 ASP H H 1 9.33 0.05 . 1 . . . . . . . . 4782 1 1030 . 1 1 108 108 ASP HA H 1 5.04 0.05 . 1 . . . . . . . . 4782 1 1031 . 1 1 108 108 ASP HB2 H 1 2.71 0.05 . 1 . . . . . . . . 4782 1 1032 . 1 1 108 108 ASP HB3 H 1 2.71 0.05 . 1 . . . . . . . . 4782 1 1033 . 1 1 108 108 ASP C C 13 172.88 0.3 . 1 . . . . . . . . 4782 1 1034 . 1 1 108 108 ASP CA C 13 51.34 0.3 . 1 . . . . . . . . 4782 1 1035 . 1 1 108 108 ASP CB C 13 39.91 0.3 . 1 . . . . . . . . 4782 1 1036 . 1 1 108 108 ASP N N 15 125.31 0.3 . 1 . . . . . . . . 4782 1 1037 . 1 1 109 109 VAL H H 1 9.43 0.05 . 1 . . . . . . . . 4782 1 1038 . 1 1 109 109 VAL HA H 1 4.64 0.05 . 1 . . . . . . . . 4782 1 1039 . 1 1 109 109 VAL HB H 1 2.17 0.05 . 1 . . . . . . . . 4782 1 1040 . 1 1 109 109 VAL HG11 H 1 0.91 0.05 . 2 . . . . . . . . 4782 1 1041 . 1 1 109 109 VAL HG12 H 1 0.91 0.05 . 2 . . . . . . . . 4782 1 1042 . 1 1 109 109 VAL HG13 H 1 0.91 0.05 . 2 . . . . . . . . 4782 1 1043 . 1 1 109 109 VAL HG21 H 1 0.77 0.05 . 2 . . . . . . . . 4782 1 1044 . 1 1 109 109 VAL HG22 H 1 0.77 0.05 . 2 . . . . . . . . 4782 1 1045 . 1 1 109 109 VAL HG23 H 1 0.77 0.05 . 2 . . . . . . . . 4782 1 1046 . 1 1 109 109 VAL C C 13 172.93 0.3 . 1 . . . . . . . . 4782 1 1047 . 1 1 109 109 VAL CA C 13 58.22 0.3 . 1 . . . . . . . . 4782 1 1048 . 1 1 109 109 VAL CB C 13 35.7 0.3 . 1 . . . . . . . . 4782 1 1049 . 1 1 109 109 VAL CG1 C 13 18.3 0.3 . 2 . . . . . . . . 4782 1 1050 . 1 1 109 109 VAL CG2 C 13 20.98 0.3 . 2 . . . . . . . . 4782 1 1051 . 1 1 109 109 VAL N N 15 121.14 0.3 . 1 . . . . . . . . 4782 1 1052 . 1 1 110 110 GLY H H 1 8.45 0.05 . 1 . . . . . . . . 4782 1 1053 . 1 1 110 110 GLY HA2 H 1 4.71 0.05 . 2 . . . . . . . . 4782 1 1054 . 1 1 110 110 GLY HA3 H 1 4.05 0.05 . 2 . . . . . . . . 4782 1 1055 . 1 1 110 110 GLY C C 13 174.55 0.3 . 1 . . . . . . . . 4782 1 1056 . 1 1 110 110 GLY CA C 13 44.3 0.3 . 1 . . . . . . . . 4782 1 1057 . 1 1 110 110 GLY N N 15 106.08 0.3 . 1 . . . . . . . . 4782 1 1058 . 1 1 111 111 CYS H H 1 8.61 0.05 . 1 . . . . . . . . 4782 1 1059 . 1 1 111 111 CYS HA H 1 4.59 0.05 . 1 . . . . . . . . 4782 1 1060 . 1 1 111 111 CYS HB2 H 1 3.17 0.05 . 2 . . . . . . . . 4782 1 1061 . 1 1 111 111 CYS HB3 H 1 3.03 0.05 . 2 . . . . . . . . 4782 1 1062 . 1 1 111 111 CYS C C 13 173.19 0.3 . 1 . . . . . . . . 4782 1 1063 . 1 1 111 111 CYS CA C 13 57.70 0.3 . 1 . . . . . . . . 4782 1 1064 . 1 1 111 111 CYS CB C 13 45.66 0.3 . 1 . . . . . . . . 4782 1 1065 . 1 1 111 111 CYS N N 15 119.33 0.3 . 1 . . . . . . . . 4782 1 1066 . 1 1 112 112 GLY H H 1 7.96 0.05 . 1 . . . . . . . . 4782 1 1067 . 1 1 112 112 GLY HA2 H 1 4.36 0.05 . 2 . . . . . . . . 4782 1 1068 . 1 1 112 112 GLY HA3 H 1 3.87 0.05 . 2 . . . . . . . . 4782 1 1069 . 1 1 112 112 GLY C C 13 172.9 0.3 . 1 . . . . . . . . 4782 1 1070 . 1 1 112 112 GLY CA C 13 43.97 0.3 . 1 . . . . . . . . 4782 1 1071 . 1 1 112 112 GLY N N 15 111.37 0.3 . 1 . . . . . . . . 4782 1 1072 . 1 1 113 113 GLY H H 1 7.7 0.05 . 1 . . . . . . . . 4782 1 1073 . 1 1 113 113 GLY HA2 H 1 4.48 0.05 . 2 . . . . . . . . 4782 1 1074 . 1 1 113 113 GLY HA3 H 1 4.15 0.05 . 2 . . . . . . . . 4782 1 1075 . 1 1 113 113 GLY C C 13 169.72 0.3 . 1 . . . . . . . . 4782 1 1076 . 1 1 113 113 GLY CA C 13 43.1 0.3 . 1 . . . . . . . . 4782 1 1077 . 1 1 113 113 GLY N N 15 107.48 0.3 . 1 . . . . . . . . 4782 1 1078 . 1 1 114 114 ALA H H 1 7.96 0.05 . 1 . . . . . . . . 4782 1 1079 . 1 1 114 114 ALA HA H 1 4.43 0.05 . 1 . . . . . . . . 4782 1 1080 . 1 1 114 114 ALA HB1 H 1 1.21 0.05 . 1 . . . . . . . . 4782 1 1081 . 1 1 114 114 ALA HB2 H 1 1.21 0.05 . 1 . . . . . . . . 4782 1 1082 . 1 1 114 114 ALA HB3 H 1 1.21 0.05 . 1 . . . . . . . . 4782 1 1083 . 1 1 114 114 ALA C C 13 175.50 0.3 . 1 . . . . . . . . 4782 1 1084 . 1 1 114 114 ALA CA C 13 49.99 0.3 . 1 . . . . . . . . 4782 1 1085 . 1 1 114 114 ALA CB C 13 17.10 0.3 . 1 . . . . . . . . 4782 1 1086 . 1 1 114 114 ALA N N 15 121.39 0.3 . 1 . . . . . . . . 4782 1 1087 . 1 1 115 115 ARG H H 1 8.51 0.05 . 1 . . . . . . . . 4782 1 1088 . 1 1 115 115 ARG HA H 1 4.4 0.05 . 1 . . . . . . . . 4782 1 1089 . 1 1 115 115 ARG HB2 H 1 0.29 0.05 . 1 . . . . . . . . 4782 1 1090 . 1 1 115 115 ARG HB3 H 1 0.29 0.05 . 1 . . . . . . . . 4782 1 1091 . 1 1 115 115 ARG C C 13 172.17 0.3 . 1 . . . . . . . . 4782 1 1092 . 1 1 115 115 ARG CA C 13 53.34 0.3 . 1 . . . . . . . . 4782 1 1093 . 1 1 115 115 ARG CB C 13 30 0.3 . 1 . . . . . . . . 4782 1 1094 . 1 1 115 115 ARG N N 15 122.1 0.3 . 1 . . . . . . . . 4782 1 1095 . 1 1 116 116 ARG H H 1 6.78 0.05 . 1 . . . . . . . . 4782 1 1096 . 1 1 116 116 ARG HA H 1 5.04 0.05 . 1 . . . . . . . . 4782 1 1097 . 1 1 116 116 ARG HB2 H 1 0.58 0.05 . 1 . . . . . . . . 4782 1 1098 . 1 1 116 116 ARG HB3 H 1 0.58 0.05 . 1 . . . . . . . . 4782 1 1099 . 1 1 116 116 ARG HG2 H 1 0.28 0.05 . 1 . . . . . . . . 4782 1 1100 . 1 1 116 116 ARG HG3 H 1 0.28 0.05 . 1 . . . . . . . . 4782 1 1101 . 1 1 116 116 ARG C C 13 173.16 0.3 . 1 . . . . . . . . 4782 1 1102 . 1 1 116 116 ARG CA C 13 55.21 0.3 . 1 . . . . . . . . 4782 1 1103 . 1 1 116 116 ARG CB C 13 30.04 0.3 . 1 . . . . . . . . 4782 1 1104 . 1 1 116 116 ARG N N 15 118.14 0.3 . 1 . . . . . . . . 4782 1 1105 . 1 1 117 117 VAL H H 1 7.52 0.05 . 1 . . . . . . . . 4782 1 1106 . 1 1 117 117 VAL HA H 1 4.67 0.05 . 1 . . . . . . . . 4782 1 1107 . 1 1 117 117 VAL HB H 1 1.89 0.05 . 1 . . . . . . . . 4782 1 1108 . 1 1 117 117 VAL HG11 H 1 1.17 0.05 . 1 . . . . . . . . 4782 1 1109 . 1 1 117 117 VAL HG12 H 1 1.17 0.05 . 1 . . . . . . . . 4782 1 1110 . 1 1 117 117 VAL HG13 H 1 1.17 0.05 . 1 . . . . . . . . 4782 1 1111 . 1 1 117 117 VAL HG21 H 1 1.17 0.05 . 1 . . . . . . . . 4782 1 1112 . 1 1 117 117 VAL HG22 H 1 1.17 0.05 . 1 . . . . . . . . 4782 1 1113 . 1 1 117 117 VAL HG23 H 1 1.17 0.05 . 1 . . . . . . . . 4782 1 1114 . 1 1 117 117 VAL C C 13 171.82 0.3 . 1 . . . . . . . . 4782 1 1115 . 1 1 117 117 VAL CA C 13 62.32 0.3 . 1 . . . . . . . . 4782 1 1116 . 1 1 117 117 VAL CB C 13 35.32 0.3 . 1 . . . . . . . . 4782 1 1117 . 1 1 117 117 VAL CG1 C 13 21.88 0.3 . 2 . . . . . . . . 4782 1 1118 . 1 1 117 117 VAL CG2 C 13 20.13 0.3 . 2 . . . . . . . . 4782 1 1119 . 1 1 117 117 VAL N N 15 115.65 0.3 . 1 . . . . . . . . 4782 1 1120 . 1 1 118 118 ILE H H 1 7.15 0.05 . 1 . . . . . . . . 4782 1 1121 . 1 1 118 118 ILE HA H 1 5.34 0.05 . 1 . . . . . . . . 4782 1 1122 . 1 1 118 118 ILE HB H 1 1.78 0.05 . 1 . . . . . . . . 4782 1 1123 . 1 1 118 118 ILE HG12 H 1 1.97 0.05 . 2 . . . . . . . . 4782 1 1124 . 1 1 118 118 ILE HG13 H 1 0.91 0.05 . 2 . . . . . . . . 4782 1 1125 . 1 1 118 118 ILE HG21 H 1 0.26 0.05 . 1 . . . . . . . . 4782 1 1126 . 1 1 118 118 ILE HG22 H 1 0.26 0.05 . 1 . . . . . . . . 4782 1 1127 . 1 1 118 118 ILE HG23 H 1 0.26 0.05 . 1 . . . . . . . . 4782 1 1128 . 1 1 118 118 ILE HD11 H 1 0.58 0.05 . 1 . . . . . . . . 4782 1 1129 . 1 1 118 118 ILE HD12 H 1 0.58 0.05 . 1 . . . . . . . . 4782 1 1130 . 1 1 118 118 ILE HD13 H 1 0.58 0.05 . 1 . . . . . . . . 4782 1 1131 . 1 1 118 118 ILE C C 13 174.77 0.3 . 1 . . . . . . . . 4782 1 1132 . 1 1 118 118 ILE CA C 13 58.12 0.3 . 1 . . . . . . . . 4782 1 1133 . 1 1 118 118 ILE CB C 13 38.69 0.3 . 1 . . . . . . . . 4782 1 1134 . 1 1 118 118 ILE N N 15 123.37 0.3 . 1 . . . . . . . . 4782 1 1135 . 1 1 119 119 CYS H H 1 9.50 0.05 . 1 . . . . . . . . 4782 1 1136 . 1 1 119 119 CYS HA H 1 5.80 0.05 . 1 . . . . . . . . 4782 1 1137 . 1 1 119 119 CYS HB2 H 1 3.17 0.05 . 2 . . . . . . . . 4782 1 1138 . 1 1 119 119 CYS HB3 H 1 2.64 0.05 . 2 . . . . . . . . 4782 1 1139 . 1 1 119 119 CYS C C 13 172.10 0.3 . 1 . . . . . . . . 4782 1 1140 . 1 1 119 119 CYS CA C 13 49.74 0.3 . 1 . . . . . . . . 4782 1 1141 . 1 1 119 119 CYS CB C 13 40.69 0.3 . 1 . . . . . . . . 4782 1 1142 . 1 1 119 119 CYS N N 15 122.84 0.3 . 1 . . . . . . . . 4782 1 1143 . 1 1 120 120 GLU H H 1 10.2 0.05 . 1 . . . . . . . . 4782 1 1144 . 1 1 120 120 GLU HA H 1 5.84 0.05 . 1 . . . . . . . . 4782 1 1145 . 1 1 120 120 GLU HB2 H 1 1.93 0.05 . 1 . . . . . . . . 4782 1 1146 . 1 1 120 120 GLU HB3 H 1 1.93 0.05 . 1 . . . . . . . . 4782 1 1147 . 1 1 120 120 GLU HG2 H 1 1.83 0.05 . 1 . . . . . . . . 4782 1 1148 . 1 1 120 120 GLU HG3 H 1 1.83 0.05 . 1 . . . . . . . . 4782 1 1149 . 1 1 120 120 GLU C C 13 173.43 0.3 . 1 . . . . . . . . 4782 1 1150 . 1 1 120 120 GLU CA C 13 52.14 0.3 . 1 . . . . . . . . 4782 1 1151 . 1 1 120 120 GLU CB C 13 34.92 0.3 . 1 . . . . . . . . 4782 1 1152 . 1 1 120 120 GLU N N 15 118.82 0.3 . 1 . . . . . . . . 4782 1 1153 . 1 1 121 121 LYS H H 1 8.82 0.05 . 1 . . . . . . . . 4782 1 1154 . 1 1 121 121 LYS HA H 1 4.67 0.05 . 1 . . . . . . . . 4782 1 1155 . 1 1 121 121 LYS HB2 H 1 1.91 0.05 . 1 . . . . . . . . 4782 1 1156 . 1 1 121 121 LYS HB3 H 1 1.91 0.05 . 1 . . . . . . . . 4782 1 1157 . 1 1 121 121 LYS HG2 H 1 1.16 0.05 . 1 . . . . . . . . 4782 1 1158 . 1 1 121 121 LYS HG3 H 1 1.16 0.05 . 1 . . . . . . . . 4782 1 1159 . 1 1 121 121 LYS HD2 H 1 1.69 0.05 . 2 . . . . . . . . 4782 1 1160 . 1 1 121 121 LYS HD3 H 1 1.42 0.05 . 2 . . . . . . . . 4782 1 1161 . 1 1 121 121 LYS HE2 H 1 3.03 0.05 . 1 . . . . . . . . 4782 1 1162 . 1 1 121 121 LYS HE3 H 1 3.03 0.05 . 1 . . . . . . . . 4782 1 1163 . 1 1 121 121 LYS C C 13 173.37 0.3 . 1 . . . . . . . . 4782 1 1164 . 1 1 121 121 LYS CA C 13 55.51 0.3 . 1 . . . . . . . . 4782 1 1165 . 1 1 121 121 LYS CB C 13 35.84 0.3 . 1 . . . . . . . . 4782 1 1166 . 1 1 121 121 LYS CE C 13 40.59 0.3 . 1 . . . . . . . . 4782 1 1167 . 1 1 121 121 LYS N N 15 120.4 0.3 . 1 . . . . . . . . 4782 1 1168 . 1 1 122 122 GLU H H 1 9.06 0.05 . 1 . . . . . . . . 4782 1 1169 . 1 1 122 122 GLU HA H 1 4 0.05 . 1 . . . . . . . . 4782 1 1170 . 1 1 122 122 GLU HB2 H 1 2.15 0.05 . 2 . . . . . . . . 4782 1 1171 . 1 1 122 122 GLU HB3 H 1 1.96 0.05 . 2 . . . . . . . . 4782 1 1172 . 1 1 122 122 GLU C C 13 174.1 0.3 . 1 . . . . . . . . 4782 1 1173 . 1 1 122 122 GLU CA C 13 55.37 0.3 . 1 . . . . . . . . 4782 1 1174 . 1 1 122 122 GLU CB C 13 27.94 0.3 . 1 . . . . . . . . 4782 1 1175 . 1 1 122 122 GLU N N 15 128.67 0.3 . 1 . . . . . . . . 4782 1 1176 . 1 1 123 123 LEU H H 1 8.12 0.05 . 1 . . . . . . . . 4782 1 1177 . 1 1 123 123 LEU HA H 1 4.45 0.05 . 1 . . . . . . . . 4782 1 1178 . 1 1 123 123 LEU HB2 H 1 1.43 0.05 . 1 . . . . . . . . 4782 1 1179 . 1 1 123 123 LEU HB3 H 1 1.43 0.05 . 1 . . . . . . . . 4782 1 1180 . 1 1 123 123 LEU C C 13 174.46 0.3 . 1 . . . . . . . . 4782 1 1181 . 1 1 123 123 LEU CA C 13 52.83 0.3 . 1 . . . . . . . . 4782 1 1182 . 1 1 123 123 LEU CB C 13 39.94 0.3 . 1 . . . . . . . . 4782 1 1183 . 1 1 123 123 LEU N N 15 124.98 0.3 . 1 . . . . . . . . 4782 1 1184 . 1 1 124 124 ASP H H 1 7.93 0.05 . 1 . . . . . . . . 4782 1 1185 . 1 1 124 124 ASP HA H 1 4.63 0.05 . 1 . . . . . . . . 4782 1 1186 . 1 1 124 124 ASP HB2 H 1 2.65 0.05 . 1 . . . . . . . . 4782 1 1187 . 1 1 124 124 ASP HB3 H 1 2.65 0.05 . 1 . . . . . . . . 4782 1 1188 . 1 1 124 124 ASP C C 13 173.04 0.3 . 1 . . . . . . . . 4782 1 1189 . 1 1 124 124 ASP CA C 13 52.45 0.3 . 1 . . . . . . . . 4782 1 1190 . 1 1 124 124 ASP CB C 13 39.71 0.3 . 1 . . . . . . . . 4782 1 1191 . 1 1 124 124 ASP N N 15 120.51 0.3 . 1 . . . . . . . . 4782 1 1192 . 1 1 125 125 ASP H H 1 7.87 0.05 . 1 . . . . . . . . 4782 1 1193 . 1 1 125 125 ASP HA H 1 4.41 0.05 . 1 . . . . . . . . 4782 1 1194 . 1 1 125 125 ASP HB2 H 1 2.64 0.05 . 1 . . . . . . . . 4782 1 1195 . 1 1 125 125 ASP HB3 H 1 2.64 0.05 . 1 . . . . . . . . 4782 1 1196 . 1 1 125 125 ASP CA C 13 53.48 0.3 . 1 . . . . . . . . 4782 1 1197 . 1 1 125 125 ASP CB C 13 40.00 0.3 . 1 . . . . . . . . 4782 1 1198 . 1 1 125 125 ASP N N 15 125.18 0.3 . 1 . . . . . . . . 4782 1 stop_ save_