data_4230 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4230 _Entry.Title ; Solution Structure of delta-5-3-Ketosteroid Isomerase Complexed with the Steroid 19-Nortestosterone- Hemisuccinate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-09-05 _Entry.Accession_date 1998-09-05 _Entry.Last_release_date 2007-07-13 _Entry.Original_release_date 2007-07-13 _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 M. Massiah . A. . 4230 2 C. Abeygunawardana . . . 4230 3 A. Gittis . G. . 4230 4 A. Mildvan . S. . 4230 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4230 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 468 4230 '15N chemical shifts' 126 4230 '1H chemical shifts' 779 4230 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 . . 2007-07-13 1998-09-05 original author . 4230 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1BUQ 'BMRB Entry Tracking System' 4230 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4230 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98453317 _Citation.DOI . _Citation.PubMed_ID 9778345 _Citation.Full_citation . _Citation.Title 'Solution structure of Delta 5-3-ketosteroid isomerase complexed with the steroid 19-nortestosterone hemisuccinate' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 37 _Citation.Journal_issue 44 _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 14701 _Citation.Page_last 14712 _Citation.Year 1998 _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 M. Massiah . A. . 4230 1 2 C. Abeygunawardana . . . 4230 1 3 A. Gittis . G. . 4230 1 4 A. Mildvan . S. . 4230 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID enzymes 4230 1 'enzyme-substrate complex' 4230 1 'Ketosteroid Isomerase-19NTHS' 4230 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4230 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Biosym Technologies' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4230 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Johnson, B; Blevins, R,A J. Biomol. NMR (1994), 4, 603 ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_KSI-19-NTHS _Assembly.Sf_category assembly _Assembly.Sf_framecode system_KSI-19-NTHS _Assembly.Entry_ID 4230 _Assembly.ID 1 _Assembly.Name '3-ketosteroid isomerase-19-nortestosterone-hemisuccinate' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 5.3.3.1 _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 4230 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 'ksi monomer 1' 1 $KSI . . . native . . 1 . . 4230 1 2 'ksi monomer 2' 1 $KSI . . . native . . 1 . . 4230 1 3 'ligand 1' . $entity_NTH . . . native . . 2 . . 4230 1 4 'ligand 2' . $entity_NTH . . . native . . 2 . . 4230 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 1buq . . . . . . 4230 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '3-ketosteroid isomerase-19-nortestosterone-hemisuccinate' system 4230 1 KSI abbreviation 4230 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; KSI Converts delta-5-3-ketosteroid to delta-4-3-ketosteroid. ; 4230 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KSI _Entity.Sf_category entity _Entity.Sf_framecode KSI _Entity.Entry_ID 4230 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '3-ketosteroid isomerase-19-nortestosterone-hemisuccinate' _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 ; MNTPEHMTAVVQRYVAALNA GDLDGIVALFADDATVEDPV GSEPRSGTAAIREFFANSLK LPLAVELTQEVRAVANEAAF AFTVSFEFQGRKTVVAPIXH FRFNGAGKVVSMRALFGEKN IHAGA ; _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 no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13500 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Asp-99 in the protein sequence is protonated in the calculated structure. Hence, in the PDB, residue 99 is designated ASH-99 ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1BUQ . "Solution Structure Of Delta-5-3-Ketosteroid Isomerase Complexed With The Steroid 19-Nortestosterone-Hemisuccinate" . . . . . 100.00 125 99.20 99.20 7.81e-82 . . . . 4230 1 2 no PDB 1ISK . "3-Oxo-Delta5-Steroid Isomerase, Nmr, 20 Structures" . . . . . 99.20 125 97.58 99.19 2.30e-80 . . . . 4230 1 3 no PDB 3M8C . "Crystal Structure Of Ketosteroid Isomerase D99n From Pseudomonas Testosteroni (Tksi) With Equilenin Bound" . . . . . 100.00 125 97.60 99.20 2.33e-81 . . . . 4230 1 4 no PDB 3NHX . "Crystal Structure Of Ketosteroid Isomerase D99n From Pseudomonas Testosteroni (Tksi) With 4-Androstene-3,17-Dione Bound" . . . . . 100.00 125 97.60 99.20 2.33e-81 . . . . 4230 1 5 no PDB 3NXJ . "Crystal Structure Of Ketosteroid Isomerase D99n From Pseudomonas Testosteroni (Tksi)" . . . . . 100.00 125 97.60 99.20 2.33e-81 . . . . 4230 1 6 no PDB 3T8U . "Crystal Structure Of Ketosteroid Isomerase Y14ay55fd99a From Pseudomonas Testosteroni" . . . . . 100.00 125 97.60 98.40 3.37e-80 . . . . 4230 1 7 no GB AAA25871 . "delta-5-3-ketosteroid isomerase (EC 5.3.3.1) [Comamonas testosteroni]" . . . . . 100.00 125 97.60 99.20 2.54e-81 . . . . 4230 1 8 no GB AAA25872 . "ketosteroid isomerase [Comamonas testosteroni]" . . . . . 100.00 125 97.60 99.20 2.54e-81 . . . . 4230 1 9 no GB EHN64448 . "hypothetical protein CTATCC11996_17240 [Comamonas testosteroni ATCC 11996]" . . . . . 100.00 125 97.60 99.20 2.54e-81 . . . . 4230 1 10 no REF WP_003078309 . "steroid delta-isomerase [Comamonas testosteroni]" . . . . . 100.00 125 97.60 99.20 2.54e-81 . . . . 4230 1 11 no SP P00947 . "RecName: Full=Steroid Delta-isomerase; AltName: Full=Delta(5)-3-ketosteroid isomerase" . . . . . 100.00 125 97.60 99.20 2.54e-81 . . . . 4230 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '3-ketosteroid isomerase-19-nortestosterone-hemisuccinate' common 4230 1 KSI abbreviation 4230 1 'Y55F, Y88F' variant 4230 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 1 MET . 4230 1 2 2 ASN . 4230 1 3 3 THR . 4230 1 4 4 PRO . 4230 1 5 5 GLU . 4230 1 6 6 HIS . 4230 1 7 7 MET . 4230 1 8 8 THR . 4230 1 9 9 ALA . 4230 1 10 10 VAL . 4230 1 11 11 VAL . 4230 1 12 12 GLN . 4230 1 13 13 ARG . 4230 1 14 14 TYR . 4230 1 15 15 VAL . 4230 1 16 16 ALA . 4230 1 17 17 ALA . 4230 1 18 18 LEU . 4230 1 19 19 ASN . 4230 1 20 20 ALA . 4230 1 21 21 GLY . 4230 1 22 22 ASP . 4230 1 23 23 LEU . 4230 1 24 24 ASP . 4230 1 25 25 GLY . 4230 1 26 26 ILE . 4230 1 27 27 VAL . 4230 1 28 28 ALA . 4230 1 29 29 LEU . 4230 1 30 30 PHE . 4230 1 31 31 ALA . 4230 1 32 32 ASP . 4230 1 33 33 ASP . 4230 1 34 34 ALA . 4230 1 35 35 THR . 4230 1 36 36 VAL . 4230 1 37 37 GLU . 4230 1 38 38 ASP . 4230 1 39 39 PRO . 4230 1 40 40 VAL . 4230 1 41 41 GLY . 4230 1 42 42 SER . 4230 1 43 43 GLU . 4230 1 44 44 PRO . 4230 1 45 45 ARG . 4230 1 46 46 SER . 4230 1 47 47 GLY . 4230 1 48 48 THR . 4230 1 49 49 ALA . 4230 1 50 50 ALA . 4230 1 51 51 ILE . 4230 1 52 52 ARG . 4230 1 53 53 GLU . 4230 1 54 54 PHE . 4230 1 55 55 PHE . 4230 1 56 56 ALA . 4230 1 57 57 ASN . 4230 1 58 58 SER . 4230 1 59 59 LEU . 4230 1 60 60 LYS . 4230 1 61 61 LEU . 4230 1 62 62 PRO . 4230 1 63 63 LEU . 4230 1 64 64 ALA . 4230 1 65 65 VAL . 4230 1 66 66 GLU . 4230 1 67 67 LEU . 4230 1 68 68 THR . 4230 1 69 69 GLN . 4230 1 70 70 GLU . 4230 1 71 71 VAL . 4230 1 72 72 ARG . 4230 1 73 73 ALA . 4230 1 74 74 VAL . 4230 1 75 75 ALA . 4230 1 76 76 ASN . 4230 1 77 77 GLU . 4230 1 78 78 ALA . 4230 1 79 79 ALA . 4230 1 80 80 PHE . 4230 1 81 81 ALA . 4230 1 82 82 PHE . 4230 1 83 83 THR . 4230 1 84 84 VAL . 4230 1 85 85 SER . 4230 1 86 86 PHE . 4230 1 87 87 GLU . 4230 1 88 88 PHE . 4230 1 89 89 GLN . 4230 1 90 90 GLY . 4230 1 91 91 ARG . 4230 1 92 92 LYS . 4230 1 93 93 THR . 4230 1 94 94 VAL . 4230 1 95 95 VAL . 4230 1 96 96 ALA . 4230 1 97 97 PRO . 4230 1 98 98 ILE . 4230 1 99 99 ASH . 4230 1 100 100 HIS . 4230 1 101 101 PHE . 4230 1 102 102 ARG . 4230 1 103 103 PHE . 4230 1 104 104 ASN . 4230 1 105 105 GLY . 4230 1 106 106 ALA . 4230 1 107 107 GLY . 4230 1 108 108 LYS . 4230 1 109 109 VAL . 4230 1 110 110 VAL . 4230 1 111 111 SER . 4230 1 112 112 MET . 4230 1 113 113 ARG . 4230 1 114 114 ALA . 4230 1 115 115 LEU . 4230 1 116 116 PHE . 4230 1 117 117 GLY . 4230 1 118 118 GLU . 4230 1 119 119 LYS . 4230 1 120 120 ASN . 4230 1 121 121 ILE . 4230 1 122 122 HIS . 4230 1 123 123 ALA . 4230 1 124 124 GLY . 4230 1 125 125 ALA . 4230 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 4230 1 . ASN 2 2 4230 1 . THR 3 3 4230 1 . PRO 4 4 4230 1 . GLU 5 5 4230 1 . HIS 6 6 4230 1 . MET 7 7 4230 1 . THR 8 8 4230 1 . ALA 9 9 4230 1 . VAL 10 10 4230 1 . VAL 11 11 4230 1 . GLN 12 12 4230 1 . ARG 13 13 4230 1 . TYR 14 14 4230 1 . VAL 15 15 4230 1 . ALA 16 16 4230 1 . ALA 17 17 4230 1 . LEU 18 18 4230 1 . ASN 19 19 4230 1 . ALA 20 20 4230 1 . GLY 21 21 4230 1 . ASP 22 22 4230 1 . LEU 23 23 4230 1 . ASP 24 24 4230 1 . GLY 25 25 4230 1 . ILE 26 26 4230 1 . VAL 27 27 4230 1 . ALA 28 28 4230 1 . LEU 29 29 4230 1 . PHE 30 30 4230 1 . ALA 31 31 4230 1 . ASP 32 32 4230 1 . ASP 33 33 4230 1 . ALA 34 34 4230 1 . THR 35 35 4230 1 . VAL 36 36 4230 1 . GLU 37 37 4230 1 . ASP 38 38 4230 1 . PRO 39 39 4230 1 . VAL 40 40 4230 1 . GLY 41 41 4230 1 . SER 42 42 4230 1 . GLU 43 43 4230 1 . PRO 44 44 4230 1 . ARG 45 45 4230 1 . SER 46 46 4230 1 . GLY 47 47 4230 1 . THR 48 48 4230 1 . ALA 49 49 4230 1 . ALA 50 50 4230 1 . ILE 51 51 4230 1 . ARG 52 52 4230 1 . GLU 53 53 4230 1 . PHE 54 54 4230 1 . PHE 55 55 4230 1 . ALA 56 56 4230 1 . ASN 57 57 4230 1 . SER 58 58 4230 1 . LEU 59 59 4230 1 . LYS 60 60 4230 1 . LEU 61 61 4230 1 . PRO 62 62 4230 1 . LEU 63 63 4230 1 . ALA 64 64 4230 1 . VAL 65 65 4230 1 . GLU 66 66 4230 1 . LEU 67 67 4230 1 . THR 68 68 4230 1 . GLN 69 69 4230 1 . GLU 70 70 4230 1 . VAL 71 71 4230 1 . ARG 72 72 4230 1 . ALA 73 73 4230 1 . VAL 74 74 4230 1 . ALA 75 75 4230 1 . ASN 76 76 4230 1 . GLU 77 77 4230 1 . ALA 78 78 4230 1 . ALA 79 79 4230 1 . PHE 80 80 4230 1 . ALA 81 81 4230 1 . PHE 82 82 4230 1 . THR 83 83 4230 1 . VAL 84 84 4230 1 . SER 85 85 4230 1 . PHE 86 86 4230 1 . GLU 87 87 4230 1 . PHE 88 88 4230 1 . GLN 89 89 4230 1 . GLY 90 90 4230 1 . ARG 91 91 4230 1 . LYS 92 92 4230 1 . THR 93 93 4230 1 . VAL 94 94 4230 1 . VAL 95 95 4230 1 . ALA 96 96 4230 1 . PRO 97 97 4230 1 . ILE 98 98 4230 1 . ASH 99 99 4230 1 . HIS 100 100 4230 1 . PHE 101 101 4230 1 . ARG 102 102 4230 1 . PHE 103 103 4230 1 . ASN 104 104 4230 1 . GLY 105 105 4230 1 . ALA 106 106 4230 1 . GLY 107 107 4230 1 . LYS 108 108 4230 1 . VAL 109 109 4230 1 . VAL 110 110 4230 1 . SER 111 111 4230 1 . MET 112 112 4230 1 . ARG 113 113 4230 1 . ALA 114 114 4230 1 . LEU 115 115 4230 1 . PHE 116 116 4230 1 . GLY 117 117 4230 1 . GLU 118 118 4230 1 . LYS 119 119 4230 1 . ASN 120 120 4230 1 . ILE 121 121 4230 1 . HIS 122 122 4230 1 . ALA 123 123 4230 1 . GLY 124 124 4230 1 . ALA 125 125 4230 1 stop_ save_ save_entity_NTH _Entity.Sf_category entity _Entity.Sf_framecode entity_NTH _Entity.Entry_ID 4230 _Entity.ID 2 _Entity.BMRB_code NTH _Entity.Name 'SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NTH _Entity.Nonpolymer_comp_label $chem_comp_NTH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 374.471 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER' BMRB 4230 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER' BMRB 4230 2 NTH 'Three letter code' 4230 2 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 1 NTH $entity_NTH 4230 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NTH C1 4230 2 2 1 NTH C10 4230 2 3 1 NTH C11 4230 2 4 1 NTH C12 4230 2 5 1 NTH C13 4230 2 6 1 NTH C14 4230 2 7 1 NTH C15 4230 2 8 1 NTH C16 4230 2 9 1 NTH C17 4230 2 10 1 NTH C18 4230 2 11 1 NTH C2 4230 2 12 1 NTH C20 4230 2 13 1 NTH C21 4230 2 14 1 NTH C22 4230 2 15 1 NTH C23 4230 2 16 1 NTH C3 4230 2 17 1 NTH C4 4230 2 18 1 NTH C5 4230 2 19 1 NTH C6 4230 2 20 1 NTH C7 4230 2 21 1 NTH C8 4230 2 22 1 NTH C9 4230 2 23 1 NTH H10 4230 2 24 1 NTH H11 4230 2 25 1 NTH H111 4230 2 26 1 NTH H112 4230 2 27 1 NTH H12 4230 2 28 1 NTH H121 4230 2 29 1 NTH H122 4230 2 30 1 NTH H14 4230 2 31 1 NTH H151 4230 2 32 1 NTH H152 4230 2 33 1 NTH H161 4230 2 34 1 NTH H162 4230 2 35 1 NTH H17 4230 2 36 1 NTH H181 4230 2 37 1 NTH H182 4230 2 38 1 NTH H183 4230 2 39 1 NTH H21 4230 2 40 1 NTH H211 4230 2 41 1 NTH H212 4230 2 42 1 NTH H22 4230 2 43 1 NTH H221 4230 2 44 1 NTH H222 4230 2 45 1 NTH H24 4230 2 46 1 NTH H61 4230 2 47 1 NTH H62 4230 2 48 1 NTH H7 4230 2 49 1 NTH H71 4230 2 50 1 NTH H72 4230 2 51 1 NTH H8 4230 2 52 1 NTH H9 4230 2 53 1 NTH O17 4230 2 54 1 NTH O20 4230 2 55 1 NTH O23 4230 2 56 1 NTH O24 4230 2 57 1 NTH O3 4230 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 4230 _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 $KSI . 285 organism . 'Pseudomonas testosteroni' 'Pseudomonas testosteroni' . . Eubacteria . Pseudomonas testosteroni . . . . . . . . . . . . . . . . . . . . . 4230 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 4230 _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 $KSI . 'recombinant technology' 'Escherichia coli' 'Escherichia Coli' . . Escherichia coli BL21/DE3 . . . . . . . . . . . . . . . . . . . . . . 4230 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ASH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ASH _Chem_comp.Entry_ID 4230 _Chem_comp.ID ASH _Chem_comp.Provenance PDB _Chem_comp.Name 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ASH _Chem_comp.PDB_code ASH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2010-08-03 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ASH _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 29 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C21H19ClN6O/c22-19-13-24-21-20(26-18(14-28(19)21)15-2-1-7-23-12-15)25-16-3-5-17(6-4-16)27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,26) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H19 Cl N6 O' _Chem_comp.Formula_weight 406.868 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2XNE _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl SMILES 'OpenEye OEToolkits' 1.6.1 4230 ASH c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 4230 ASH Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cccnc5 SMILES CACTVS 3.352 4230 ASH Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cccnc5 SMILES_CANONICAL CACTVS 3.352 4230 ASH Clc1cnc2n1cc(nc2Nc4ccc(N3CCOCC3)cc4)c5cccnc5 SMILES ACDLabs 10.04 4230 ASH FXFAGYZXIGMEEG-UHFFFAOYSA-N InChIKey InChI 1.03 4230 ASH InChI=1S/C21H19ClN6O/c22-19-13-24-21-20(26-18(14-28(19)21)15-2-1-7-23-12-15)25-16-3-5-17(6-4-16)27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,26) InChI InChI 1.03 4230 ASH 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 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine 'SYSTEMATIC NAME' ACDLabs 10.04 4230 ASH 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-yl-imidazo[2,1-c]pyrazin-8-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 4230 ASH 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 C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 6.088 . -30.957 . -2.548 . -0.525 -2.792 0.312 1 . 4230 ASH C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 6.608 . -30.440 . -1.353 . -0.292 -4.156 0.366 2 . 4230 ASH C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.963 . -29.096 . -1.291 . -1.361 -5.029 0.270 3 . 4230 ASH C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 6.292 . -28.837 . -3.514 . -2.865 -3.293 0.083 4 . 4230 ASH C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 3.886 . -32.475 . -6.078 . -1.377 1.287 0.136 5 . 4230 ASH C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 2.631 . -34.134 . -3.345 . 1.939 2.346 1.048 6 . 4230 ASH C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 1.076 . -35.837 . -2.384 . 3.605 0.798 0.287 7 . 4230 ASH C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 0.109 . -36.919 . 1.267 . 6.530 -1.334 -0.490 8 . 4230 ASH CL CL CL CL . CL . . N 0 . . . 0 no no . . . . 6.210 . -29.038 . -9.159 . -6.483 0.885 -0.378 9 . 4230 ASH C02 C02 C02 C02 . C . . N 0 . . . 1 yes no . . . . 5.281 . -30.322 . -8.679 . -4.885 1.547 -0.229 10 . 4230 ASH C03 C03 C03 C03 . C . . N 0 . . . 1 yes no . . . . 4.528 . -31.190 . -9.473 . -4.556 2.861 -0.224 11 . 4230 ASH N04 N04 N04 N04 . N . . N 0 . . . 1 yes no . . . . 3.880 . -32.136 . -8.691 . -3.233 2.967 -0.091 12 . 4230 ASH C05 C05 C05 C05 . C . . N 0 . . . 1 yes no . . . . 4.220 . -31.870 . -7.393 . -2.707 1.757 -0.011 13 . 4230 ASH N06 N06 N06 N06 . N . . N 0 . . . 1 yes no . . . . 5.103 . -30.730 . -7.357 . -3.728 0.843 -0.095 14 . 4230 ASH C07 C07 C07 C07 . C . . N 0 . . . 1 yes no . . . . 5.649 . -30.180 . -6.192 . -3.437 -0.494 -0.036 15 . 4230 ASH C08 C08 C08 C08 . C . . N 0 . . . 1 yes no . . . . 5.305 . -30.772 . -4.995 . -2.148 -0.900 0.104 16 . 4230 ASH C09 C09 C09 C09 . C . . N 0 . . . 1 yes no . . . . 5.901 . -30.184 . -3.711 . -1.843 -2.350 0.167 17 . 4230 ASH N13 N13 N13 N13 . N . . N 0 . . . 1 yes no . . . . 6.803 . -28.302 . -2.375 . -2.594 -4.581 0.129 18 . 4230 ASH N15 N15 N15 N15 . N . . N 0 . . . 1 yes no . . . . 4.438 . -31.906 . -4.991 . -1.144 -0.008 0.182 19 . 4230 ASH N17 N17 N17 N17 . N . . N 0 . . . 1 no no . . . . 2.992 . -33.653 . -5.873 . -0.326 2.187 0.224 20 . 4230 ASH C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 2.364 . -34.363 . -4.709 . 0.994 1.721 0.244 21 . 4230 ASH C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 2.033 . -34.816 . -2.259 . 3.241 1.888 1.067 22 . 4230 ASH N22 N22 N22 N22 . N . . N 0 . . . 1 no no . . . . 0.475 . -36.521 . -1.255 . 4.925 0.333 0.307 23 . 4230 ASH C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 0.693 . -36.018 . 0.127 . 5.090 -0.822 -0.587 24 . 4230 ASH O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . -0.112 . -38.221 . 0.828 . 7.432 -0.271 -0.808 25 . 4230 ASH C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . -1.105 . -38.236 . -0.152 . 7.300 0.871 0.043 26 . 4230 ASH C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . -0.797 . -37.282 . -1.358 . 5.868 1.406 -0.049 27 . 4230 ASH C28 C28 C28 C28 . C . . N 0 . . . 1 yes no . . . . 0.785 . -36.089 . -3.753 . 2.662 0.176 -0.520 28 . 4230 ASH C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 1.383 . -35.404 . -4.834 . 1.360 0.635 -0.540 29 . 4230 ASH H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 5.817 . -32.002 . -2.579 . 0.291 -2.088 0.384 30 . 4230 ASH H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 6.732 . -31.078 . -0.490 . 0.713 -4.534 0.480 31 . 4230 ASH H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 7.367 . -28.686 . -0.377 . -1.183 -6.093 0.312 32 . 4230 ASH H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 6.172 . -28.168 . -4.354 . -3.888 -2.965 -0.033 33 . 4230 ASH H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 3.356 . -33.370 . -3.107 . 1.656 3.194 1.654 34 . 4230 ASH H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 0.826 . -36.944 . 2.101 . 6.724 -1.685 0.524 35 . 4230 ASH H24A H24A H24A H24A . H . . N 0 . . . 0 no no . . . . -0.854 . -36.493 . 1.584 . 6.672 -2.155 -1.192 36 . 4230 ASH H03 H03 H03 H03 . H . . N 0 . . . 1 no no . . . . 4.459 . -31.133 . -10.549 . -5.248 3.685 -0.313 37 . 4230 ASH H07 H07 H07 H07 . H . . N 0 . . . 1 no no . . . . 6.312 . -29.328 . -6.229 . -4.231 -1.224 -0.101 38 . 4230 ASH HN17 HN17 HN17 HN17 . H . . N 0 . . . 0 no no . . . . 2.746 . -34.083 . -6.742 . -0.505 3.139 0.271 39 . 4230 ASH H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 2.334 . -34.531 . -1.262 . 3.977 2.377 1.689 40 . 4230 ASH H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 0.210 . -35.033 . 0.202 . 4.879 -0.522 -1.613 41 . 4230 ASH H23A H23A H23A H23A . H . . N 0 . . . 0 no no . . . . 1.782 . -35.998 . 0.279 . 4.402 -1.613 -0.290 42 . 4230 ASH H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -1.192 . -39.262 . -0.538 . 7.516 0.584 1.072 43 . 4230 ASH H26A H26A H26A H26A . H . . N 0 . . . 0 no no . . . . -2.035 . -37.884 . 0.317 . 7.999 1.644 -0.275 44 . 4230 ASH H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -1.617 . -36.552 . -1.422 . 5.670 1.742 -1.067 45 . 4230 ASH H27A H27A H27A H27A . H . . N 0 . . . 0 no no . . . . -0.700 . -37.927 . -2.244 . 5.747 2.241 0.641 46 . 4230 ASH H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 0.059 . -36.855 . -3.981 . 2.945 -0.672 -1.127 47 . 4230 ASH H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 1.079 . -35.685 . -5.831 . 0.625 0.148 -1.165 48 . 4230 ASH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C09 C10 yes N 1 . 4230 ASH 2 . SING C10 C11 yes N 2 . 4230 ASH 3 . SING C10 H10 no N 3 . 4230 ASH 4 . DOUB C11 C12 yes N 4 . 4230 ASH 5 . SING C11 H11 no N 5 . 4230 ASH 6 . SING N13 C12 yes N 6 . 4230 ASH 7 . SING C12 H12 no N 7 . 4230 ASH 8 . SING C09 C14 yes N 8 . 4230 ASH 9 . DOUB C14 N13 yes N 9 . 4230 ASH 10 . SING C14 H14 no N 10 . 4230 ASH 11 . SING C05 C16 yes N 11 . 4230 ASH 12 . SING C16 N17 no N 12 . 4230 ASH 13 . DOUB C16 N15 yes N 13 . 4230 ASH 14 . DOUB C18 C19 yes N 14 . 4230 ASH 15 . SING C19 C20 yes N 15 . 4230 ASH 16 . SING C19 H19 no N 16 . 4230 ASH 17 . SING C28 C21 yes N 17 . 4230 ASH 18 . DOUB C21 C20 yes N 18 . 4230 ASH 19 . SING C21 N22 no N 19 . 4230 ASH 20 . SING C23 C24 no N 20 . 4230 ASH 21 . SING O25 C24 no N 21 . 4230 ASH 22 . SING C24 H24 no N 22 . 4230 ASH 23 . SING C24 H24A no N 23 . 4230 ASH 24 . SING CL C02 no N 24 . 4230 ASH 25 . DOUB C03 C02 yes N 25 . 4230 ASH 26 . SING C02 N06 yes N 26 . 4230 ASH 27 . SING C03 N04 yes N 27 . 4230 ASH 28 . SING C03 H03 no N 28 . 4230 ASH 29 . DOUB N04 C05 yes N 29 . 4230 ASH 30 . SING C05 N06 yes N 30 . 4230 ASH 31 . SING N06 C07 yes N 31 . 4230 ASH 32 . DOUB C07 C08 yes N 32 . 4230 ASH 33 . SING C07 H07 no N 33 . 4230 ASH 34 . SING C08 N15 yes N 34 . 4230 ASH 35 . SING C08 C09 yes N 35 . 4230 ASH 36 . SING N17 C18 no N 36 . 4230 ASH 37 . SING N17 HN17 no N 37 . 4230 ASH 38 . SING C29 C18 yes N 38 . 4230 ASH 39 . SING C20 H20 no N 39 . 4230 ASH 40 . SING C27 N22 no N 40 . 4230 ASH 41 . SING N22 C23 no N 41 . 4230 ASH 42 . SING C23 H23 no N 42 . 4230 ASH 43 . SING C23 H23A no N 43 . 4230 ASH 44 . SING C26 O25 no N 44 . 4230 ASH 45 . SING C27 C26 no N 45 . 4230 ASH 46 . SING C26 H26 no N 46 . 4230 ASH 47 . SING C26 H26A no N 47 . 4230 ASH 48 . SING C27 H27 no N 48 . 4230 ASH 49 . SING C27 H27A no N 49 . 4230 ASH 50 . DOUB C29 C28 yes N 50 . 4230 ASH 51 . SING C28 H28 no N 51 . 4230 ASH 52 . SING C29 H29 no N 52 . 4230 ASH stop_ save_ save_chem_comp_NTH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NTH _Chem_comp.Entry_ID 4230 _Chem_comp.ID NTH _Chem_comp.Provenance PDB _Chem_comp.Name 'SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NTH _Chem_comp.PDB_code NTH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NTH _Chem_comp.Number_atoms_all 57 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C22 H30 O5' _Chem_comp.Formula_weight 374.471 _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 1BUQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34 SMILES 'OpenEye OEToolkits' 1.5.0 4230 NTH C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O SMILES CACTVS 3.341 4230 NTH C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O SMILES_CANONICAL CACTVS 3.341 4230 NTH C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4230 NTH InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1 InChI InChI 1.03 4230 NTH IRQUJNVGEAJGSD-KIEDKLRZSA-N InChIKey InChI 1.03 4230 NTH O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4 SMILES ACDLabs 10.04 4230 NTH 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 '4-[[(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4230 NTH '4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4230 NTH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -14.146 . 4.663 . -1.109 . -1.717 -1.089 -4.037 1 . 4230 NTH C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -13.839 . 3.328 . -0.505 . -2.030 -1.066 -5.533 2 . 4230 NTH C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -12.358 . 3.242 . -0.223 . -1.793 0.347 -6.026 3 . 4230 NTH O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -11.738 . 2.214 . -0.400 . -2.618 0.939 -6.691 4 . 4230 NTH C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -11.642 . 4.509 . 0.304 . -0.513 0.961 -5.656 5 . 4230 NTH C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -12.333 . 5.689 . 0.421 . 0.168 0.499 -4.609 6 . 4230 NTH C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -11.615 . 6.904 . 1.040 . 1.494 1.162 -4.283 7 . 4230 NTH C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -11.790 . 8.070 . 0.099 . 1.516 1.504 -2.792 8 . 4230 NTH C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . -13.279 . 8.378 . -0.179 . 1.246 0.233 -1.982 9 . 4230 NTH C9 C9 C9 C9 . C . . S 0 . . . 1 no no . . . . -13.959 . 7.175 . -0.903 . -0.180 -0.252 -2.270 10 . 4230 NTH C10 C10 C10 C10 . C . . R 0 . . . 1 no no . . . . -13.853 . 5.805 . -0.062 . -0.286 -0.627 -3.754 11 . 4230 NTH C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -15.436 . 7.495 . -1.264 . -0.549 -1.466 -1.421 12 . 4230 NTH C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -15.584 . 8.806 . -2.120 . -0.340 -1.195 0.077 13 . 4230 NTH C13 C13 C13 C13 . C . . S 0 . . . 1 no no . . . . -14.915 . 10.002 . -1.389 . 1.112 -0.803 0.261 14 . 4230 NTH C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . -13.412 . 9.609 . -1.086 . 1.323 0.540 -0.485 15 . 4230 NTH C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -12.719 . 10.958 . -0.724 . 2.697 0.984 0.030 16 . 4230 NTH C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -13.437 . 11.995 . -1.653 . 2.631 0.637 1.542 17 . 4230 NTH C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . -14.601 . 11.189 . -2.216 . 1.560 -0.489 1.684 18 . 4230 NTH O17 O17 O17 O17 . O . . N 0 . . . 1 no no . . . . -14.937 . 11.186 . -3.417 . 0.432 -0.016 2.465 19 . 4230 NTH C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -15.995 . 10.465 . -0.372 . 2.019 -1.878 -0.341 20 . 4230 NTH C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -14.086 . 11.734 . -4.297 . 0.415 -0.193 3.796 21 . 4230 NTH O20 O20 O20 O20 . O . . N 0 . . . 1 no no . . . . -13.212 . 11.077 . -4.851 . 1.339 -0.746 4.343 22 . 4230 NTH C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -13.772 . 13.518 . -6.055 . -0.525 -0.026 6.084 23 . 4230 NTH C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -14.209 . 13.223 . -4.617 . -0.756 0.298 4.606 24 . 4230 NTH C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -13.895 . 15.010 . -6.364 . -1.697 0.464 6.895 25 . 4230 NTH O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . -14.336 . 15.828 . -5.622 . -2.621 1.017 6.347 26 . 4230 NTH O24 O24 O24 O24 . O . . N 0 . . . 1 no no . . . . -13.441 . 15.317 . -7.590 . -1.714 0.287 8.225 27 . 4230 NTH H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -13.517 . 4.813 . -1.987 . -2.412 -0.427 -3.520 28 . 4230 NTH H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -15.198 . 4.697 . -1.390 . -1.849 -2.103 -3.662 29 . 4230 NTH H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -14.120 . 2.543 . -1.205 . -3.070 -1.347 -5.698 30 . 4230 NTH H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -14.391 . 3.220 . 0.428 . -1.371 -1.757 -6.059 31 . 4230 NTH H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -10.590 . 4.464 . 0.581 . -0.125 1.789 -6.231 32 . 4230 NTH H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . -10.555 . 6.680 . 1.139 . 1.600 2.075 -4.870 33 . 4230 NTH H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . -12.075 . 7.142 . 1.998 . 2.311 0.479 -4.514 34 . 4230 NTH H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . -11.296 . 7.838 . -0.845 . 0.745 2.244 -2.576 35 . 4230 NTH H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . -11.326 . 8.951 . 0.541 . 2.493 1.906 -2.524 36 . 4230 NTH H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -13.755 . 8.586 . 0.785 . 1.964 -0.539 -2.254 37 . 4230 NTH H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -13.453 . 7.000 . -1.856 . -0.880 0.555 -2.057 38 . 4230 NTH H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -14.498 . 5.742 . 0.812 . 0.382 -1.467 -3.939 39 . 4230 NTH H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . -15.845 . 6.659 . -1.833 . 0.072 -2.310 -1.720 40 . 4230 NTH H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . -16.002 . 7.617 . -0.340 . -1.595 -1.717 -1.595 41 . 4230 NTH H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . -15.104 . 8.661 . -3.088 . -0.557 -2.096 0.650 42 . 4230 NTH H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . -16.642 . 9.021 . -2.272 . -0.989 -0.382 0.401 43 . 4230 NTH H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -12.916 . 9.318 . -2.021 . 0.560 1.267 -0.207 44 . 4230 NTH H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . -12.870 . 11.205 . 0.327 . 3.492 0.421 -0.459 45 . 4230 NTH H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . -11.651 . 10.917 . -0.936 . 2.836 2.055 -0.114 46 . 4230 NTH H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . -12.773 . 12.327 . -2.451 . 3.601 0.278 1.887 47 . 4230 NTH H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . -13.798 . 12.847 . -1.079 . 2.332 1.516 2.114 48 . 4230 NTH H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -15.374 . 11.860 . -1.836 . 2.000 -1.370 2.152 49 . 4230 NTH H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . -15.878 . 9.910 . 0.559 . 1.752 -2.033 -1.387 50 . 4230 NTH H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . -16.986 . 10.278 . -0.785 . 3.058 -1.555 -0.275 51 . 4230 NTH H183 H183 H183 3H18 . H . . N 0 . . . 0 no no . . . . -15.877 . 11.531 . -0.177 . 1.892 -2.810 0.208 52 . 4230 NTH H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . -14.392 . 12.974 . -6.770 . -0.425 -1.105 6.207 53 . 4230 NTH H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . -12.734 . 13.224 . -6.216 . 0.384 0.464 6.426 54 . 4230 NTH H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . -13.594 . 13.773 . -3.903 . -0.856 1.376 4.483 55 . 4230 NTH H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . -15.248 . 13.516 . -4.458 . -1.666 -0.193 4.264 56 . 4230 NTH H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -13.517 . 16.244 . -7.782 . -2.465 0.602 8.745 57 . 4230 NTH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 4230 NTH 2 . SING C1 C10 no N 2 . 4230 NTH 3 . SING C1 H11 no N 3 . 4230 NTH 4 . SING C1 H12 no N 4 . 4230 NTH 5 . SING C2 C3 no N 5 . 4230 NTH 6 . SING C2 H21 no N 6 . 4230 NTH 7 . SING C2 H22 no N 7 . 4230 NTH 8 . DOUB C3 O3 no N 8 . 4230 NTH 9 . SING C3 C4 no N 9 . 4230 NTH 10 . DOUB C4 C5 no N 10 . 4230 NTH 11 . SING C4 H7 no N 11 . 4230 NTH 12 . SING C5 C6 no N 12 . 4230 NTH 13 . SING C5 C10 no N 13 . 4230 NTH 14 . SING C6 C7 no N 14 . 4230 NTH 15 . SING C6 H61 no N 15 . 4230 NTH 16 . SING C6 H62 no N 16 . 4230 NTH 17 . SING C7 C8 no N 17 . 4230 NTH 18 . SING C7 H71 no N 18 . 4230 NTH 19 . SING C7 H72 no N 19 . 4230 NTH 20 . SING C8 C9 no N 20 . 4230 NTH 21 . SING C8 C14 no N 21 . 4230 NTH 22 . SING C8 H8 no N 22 . 4230 NTH 23 . SING C9 C10 no N 23 . 4230 NTH 24 . SING C9 C11 no N 24 . 4230 NTH 25 . SING C9 H9 no N 25 . 4230 NTH 26 . SING C10 H10 no N 26 . 4230 NTH 27 . SING C11 C12 no N 27 . 4230 NTH 28 . SING C11 H111 no N 28 . 4230 NTH 29 . SING C11 H112 no N 29 . 4230 NTH 30 . SING C12 C13 no N 30 . 4230 NTH 31 . SING C12 H121 no N 31 . 4230 NTH 32 . SING C12 H122 no N 32 . 4230 NTH 33 . SING C13 C14 no N 33 . 4230 NTH 34 . SING C13 C17 no N 34 . 4230 NTH 35 . SING C13 C18 no N 35 . 4230 NTH 36 . SING C14 C15 no N 36 . 4230 NTH 37 . SING C14 H14 no N 37 . 4230 NTH 38 . SING C15 C16 no N 38 . 4230 NTH 39 . SING C15 H151 no N 39 . 4230 NTH 40 . SING C15 H152 no N 40 . 4230 NTH 41 . SING C16 C17 no N 41 . 4230 NTH 42 . SING C16 H161 no N 42 . 4230 NTH 43 . SING C16 H162 no N 43 . 4230 NTH 44 . SING C17 O17 no N 44 . 4230 NTH 45 . SING C17 H17 no N 45 . 4230 NTH 46 . SING O17 C20 no N 46 . 4230 NTH 47 . SING C18 H181 no N 47 . 4230 NTH 48 . SING C18 H182 no N 48 . 4230 NTH 49 . SING C18 H183 no N 49 . 4230 NTH 50 . DOUB C20 O20 no N 50 . 4230 NTH 51 . SING C20 C22 no N 51 . 4230 NTH 52 . SING C21 C22 no N 52 . 4230 NTH 53 . SING C21 C23 no N 53 . 4230 NTH 54 . SING C21 H221 no N 54 . 4230 NTH 55 . SING C21 H222 no N 55 . 4230 NTH 56 . SING C22 H211 no N 56 . 4230 NTH 57 . SING C22 H212 no N 57 . 4230 NTH 58 . DOUB C23 O23 no N 58 . 4230 NTH 59 . SING C23 O24 no N 59 . 4230 NTH 60 . SING O24 H24 no N 60 . 4230 NTH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4230 _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 '3-ketosteroid isomerase-19-nortestosterone-hemisuccinate' '[U-99% 13C; U-99% 15N]' . . 1 $KSI . . 0.7 0.25 0.70 mM . . . . 4230 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4230 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The heterodimer (13C/15N + 12C/15N) protein-19-NTHS sample was allowed to equilibrate to form the mixed dimers in the refrigerator for 4 weeks before data collection. All samples were allowed to equilibrate to 37 degrees for a couple of hours before data acquistion. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 4230 1 pH 7.2 0.1 n/a 4230 1 pressure 1 . atm 4230 1 temperature 310 1 K 4230 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4230 _Software.ID 1 _Software.Name FELIX _Software.Version 2.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; FELIX was used to process all the NMR spectra. Processing includes, zero-filling, mirror-imaging, linear prediction, fourier transformation, and baseline correction. FELIX was also used to analyze some of the spectra In-house macros for felix processing of NMR spectra were developed. ; 4230 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4230 1 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 4230 _Software.ID 2 _Software.Name NMRView _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; NMRVIEW was used to analyze the 3D 13C-editied NOESY, 2D-NOESY, 3D-15N-edited NOESY, and the 3D-13C-filtered NOESY. In-house macros for peak peaking, peak- analysis, peak volume/intensity calculation, and spectra manipulations were developed. ; 4230 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4230 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4230 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4230 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian UnityPlus . 600 . . . 4230 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 4230 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 3 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 4 '2D 1H-13C Ct-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 5 '3D 1H-13C-filtered' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 6 NOESY-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 7 '3D 1H-15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 8 '3D 1H-13C-NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 9 '3D 1H-15N' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 10 HMQC-NOESY-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 11 '3D HCCH-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 12 '3D 1H-13C HMQC-NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 13 '3D HNCO' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 14 '3D HNCACB' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4230 1 stop_ 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 4230 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4230 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . internal . . . . . . . . 4230 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4230 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 4230 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 4230 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 3.96 . . . . . . . . . . . 4230 1 2 . 1 1 1 1 MET HB2 H 1 2.02 . . . . . . . . . . . 4230 1 3 . 1 1 1 1 MET HB3 H 1 2.02 . . . . . . . . . . . 4230 1 4 . 1 1 1 1 MET HG2 H 1 2.53 . . . . . . . . . . . 4230 1 5 . 1 1 1 1 MET HG3 H 1 2.48 . . . . . . . . . . . 4230 1 6 . 1 1 1 1 MET HE1 H 1 1.56 . . . . . . . . . . . 4230 1 7 . 1 1 1 1 MET HE2 H 1 1.56 . . . . . . . . . . . 4230 1 8 . 1 1 1 1 MET HE3 H 1 1.56 . . . . . . . . . . . 4230 1 9 . 1 1 1 1 MET CA C 13 55.8 . . . . . . . . . . . 4230 1 10 . 1 1 1 1 MET CB C 13 34.8 . . . . . . . . . . . 4230 1 11 . 1 1 1 1 MET CG C 13 31.5 . . . . . . . . . . . 4230 1 12 . 1 1 1 1 MET CE C 13 17.0 . . . . . . . . . . . 4230 1 13 . 1 1 2 2 ASN HA H 1 4.67 . . . . . . . . . . . 4230 1 14 . 1 1 2 2 ASN HB2 H 1 2.71 . . . . . . . . . . . 4230 1 15 . 1 1 2 2 ASN HB3 H 1 2.36 . . . . . . . . . . . 4230 1 16 . 1 1 2 2 ASN HD21 H 1 7.52 . . . . . . . . . . . 4230 1 17 . 1 1 2 2 ASN HD22 H 1 6.84 . . . . . . . . . . . 4230 1 18 . 1 1 2 2 ASN C C 13 175.0 . . . . . . . . . . . 4230 1 19 . 1 1 2 2 ASN CA C 13 54.6 . . . . . . . . . . . 4230 1 20 . 1 1 2 2 ASN CB C 13 40.7 . . . . . . . . . . . 4230 1 21 . 1 1 2 2 ASN ND2 N 15 114.2 . . . . . . . . . . . 4230 1 22 . 1 1 3 3 THR H H 1 7.83 . . . . . . . . . . . 4230 1 23 . 1 1 3 3 THR HA H 1 4.77 . . . . . . . . . . . 4230 1 24 . 1 1 3 3 THR HB H 1 4.76 . . . . . . . . . . . 4230 1 25 . 1 1 3 3 THR HG21 H 1 1.31 . . . . . . . . . . . 4230 1 26 . 1 1 3 3 THR HG22 H 1 1.31 . . . . . . . . . . . 4230 1 27 . 1 1 3 3 THR HG23 H 1 1.31 . . . . . . . . . . . 4230 1 28 . 1 1 3 3 THR CA C 13 59.5 . . . . . . . . . . . 4230 1 29 . 1 1 3 3 THR CB C 13 69.8 . . . . . . . . . . . 4230 1 30 . 1 1 3 3 THR CG2 C 13 22.6 . . . . . . . . . . . 4230 1 31 . 1 1 3 3 THR N N 15 115.4 . . . . . . . . . . . 4230 1 32 . 1 1 4 4 PRO HA H 1 3.98 . . . . . . . . . . . 4230 1 33 . 1 1 4 4 PRO HB2 H 1 1.93 . . . . . . . . . . . 4230 1 34 . 1 1 4 4 PRO HB3 H 1 2.29 . . . . . . . . . . . 4230 1 35 . 1 1 4 4 PRO HG2 H 1 1.93 . . . . . . . . . . . 4230 1 36 . 1 1 4 4 PRO HG3 H 1 2.35 . . . . . . . . . . . 4230 1 37 . 1 1 4 4 PRO HD2 H 1 4.01 . . . . . . . . . . . 4230 1 38 . 1 1 4 4 PRO HD3 H 1 3.96 . . . . . . . . . . . 4230 1 39 . 1 1 4 4 PRO C C 13 179.5 . . . . . . . . . . . 4230 1 40 . 1 1 4 4 PRO CA C 13 66.1 . . . . . . . . . . . 4230 1 41 . 1 1 4 4 PRO CB C 13 32.0 . . . . . . . . . . . 4230 1 42 . 1 1 4 4 PRO CG C 13 28.9 . . . . . . . . . . . 4230 1 43 . 1 1 4 4 PRO CD C 13 50.8 . . . . . . . . . . . 4230 1 44 . 1 1 5 5 GLU H H 1 9.09 . . . . . . . . . . . 4230 1 45 . 1 1 5 5 GLU HA H 1 3.92 . . . . . . . . . . . 4230 1 46 . 1 1 5 5 GLU HB2 H 1 1.92 . . . . . . . . . . . 4230 1 47 . 1 1 5 5 GLU HB3 H 1 2.10 . . . . . . . . . . . 4230 1 48 . 1 1 5 5 GLU HG2 H 1 2.23 . . . . . . . . . . . 4230 1 49 . 1 1 5 5 GLU HG3 H 1 2.51 . . . . . . . . . . . 4230 1 50 . 1 1 5 5 GLU C C 13 179.3 . . . . . . . . . . . 4230 1 51 . 1 1 5 5 GLU CA C 13 61.2 . . . . . . . . . . . 4230 1 52 . 1 1 5 5 GLU CB C 13 28.9 . . . . . . . . . . . 4230 1 53 . 1 1 5 5 GLU CG C 13 37.6 . . . . . . . . . . . 4230 1 54 . 1 1 5 5 GLU N N 15 121.8 . . . . . . . . . . . 4230 1 55 . 1 1 6 6 HIS H H 1 8.15 . . . . . . . . . . . 4230 1 56 . 1 1 6 6 HIS HA H 1 4.28 . . . . . . . . . . . 4230 1 57 . 1 1 6 6 HIS HB2 H 1 3.15 . . . . . . . . . . . 4230 1 58 . 1 1 6 6 HIS HB3 H 1 3.08 . . . . . . . . . . . 4230 1 59 . 1 1 6 6 HIS HD1 H 1 6.78 . . . . . . . . . . . 4230 1 60 . 1 1 6 6 HIS C C 13 177.1 . . . . . . . . . . . 4230 1 61 . 1 1 6 6 HIS CA C 13 60.3 . . . . . . . . . . . 4230 1 62 . 1 1 6 6 HIS CB C 13 31.4 . . . . . . . . . . . 4230 1 63 . 1 1 6 6 HIS N N 15 123.9 . . . . . . . . . . . 4230 1 64 . 1 1 7 7 MET H H 1 7.84 . . . . . . . . . . . 4230 1 65 . 1 1 7 7 MET HA H 1 3.13 . . . . . . . . . . . 4230 1 66 . 1 1 7 7 MET HB2 H 1 1.21 . . . . . . . . . . . 4230 1 67 . 1 1 7 7 MET HB3 H 1 1.75 . . . . . . . . . . . 4230 1 68 . 1 1 7 7 MET HE1 H 1 2.05 . . . . . . . . . . . 4230 1 69 . 1 1 7 7 MET HE2 H 1 2.05 . . . . . . . . . . . 4230 1 70 . 1 1 7 7 MET HE3 H 1 2.05 . . . . . . . . . . . 4230 1 71 . 1 1 7 7 MET C C 13 178.2 . . . . . . . . . . . 4230 1 72 . 1 1 7 7 MET CA C 13 60.5 . . . . . . . . . . . 4230 1 73 . 1 1 7 7 MET CB C 13 34.6 . . . . . . . . . . . 4230 1 74 . 1 1 7 7 MET CE C 13 17.2 . . . . . . . . . . . 4230 1 75 . 1 1 7 7 MET N N 15 117.1 . . . . . . . . . . . 4230 1 76 . 1 1 8 8 THR H H 1 7.96 . . . . . . . . . . . 4230 1 77 . 1 1 8 8 THR HA H 1 3.48 . . . . . . . . . . . 4230 1 78 . 1 1 8 8 THR HB H 1 4.12 . . . . . . . . . . . 4230 1 79 . 1 1 8 8 THR HG21 H 1 1.10 . . . . . . . . . . . 4230 1 80 . 1 1 8 8 THR HG22 H 1 1.10 . . . . . . . . . . . 4230 1 81 . 1 1 8 8 THR HG23 H 1 1.10 . . . . . . . . . . . 4230 1 82 . 1 1 8 8 THR C C 13 175.4 . . . . . . . . . . . 4230 1 83 . 1 1 8 8 THR CA C 13 68.1 . . . . . . . . . . . 4230 1 84 . 1 1 8 8 THR CB C 13 68.8 . . . . . . . . . . . 4230 1 85 . 1 1 8 8 THR CG2 C 13 21.1 . . . . . . . . . . . 4230 1 86 . 1 1 8 8 THR N N 15 115.5 . . . . . . . . . . . 4230 1 87 . 1 1 9 9 ALA H H 1 7.71 . . . . . . . . . . . 4230 1 88 . 1 1 9 9 ALA HA H 1 4.08 . . . . . . . . . . . 4230 1 89 . 1 1 9 9 ALA HB1 H 1 1.45 . . . . . . . . . . . 4230 1 90 . 1 1 9 9 ALA HB2 H 1 1.45 . . . . . . . . . . . 4230 1 91 . 1 1 9 9 ALA HB3 H 1 1.45 . . . . . . . . . . . 4230 1 92 . 1 1 9 9 ALA C C 13 181.1 . . . . . . . . . . . 4230 1 93 . 1 1 9 9 ALA CA C 13 55.5 . . . . . . . . . . . 4230 1 94 . 1 1 9 9 ALA CB C 13 18.0 . . . . . . . . . . . 4230 1 95 . 1 1 9 9 ALA N N 15 126.7 . . . . . . . . . . . 4230 1 96 . 1 1 10 10 VAL H H 1 8.16 . . . . . . . . . . . 4230 1 97 . 1 1 10 10 VAL HA H 1 3.42 . . . . . . . . . . . 4230 1 98 . 1 1 10 10 VAL HB H 1 2.23 . . . . . . . . . . . 4230 1 99 . 1 1 10 10 VAL HG11 H 1 0.98 . . . . . . . . . . . 4230 1 100 . 1 1 10 10 VAL HG12 H 1 0.98 . . . . . . . . . . . 4230 1 101 . 1 1 10 10 VAL HG13 H 1 0.98 . . . . . . . . . . . 4230 1 102 . 1 1 10 10 VAL HG21 H 1 0.76 . . . . . . . . . . . 4230 1 103 . 1 1 10 10 VAL HG22 H 1 0.76 . . . . . . . . . . . 4230 1 104 . 1 1 10 10 VAL HG23 H 1 0.76 . . . . . . . . . . . 4230 1 105 . 1 1 10 10 VAL C C 13 177.7 . . . . . . . . . . . 4230 1 106 . 1 1 10 10 VAL CA C 13 68.0 . . . . . . . . . . . 4230 1 107 . 1 1 10 10 VAL CB C 13 31.1 . . . . . . . . . . . 4230 1 108 . 1 1 10 10 VAL CG1 C 13 21.7 . . . . . . . . . . . 4230 1 109 . 1 1 10 10 VAL CG2 C 13 24.1 . . . . . . . . . . . 4230 1 110 . 1 1 10 10 VAL N N 15 122.0 . . . . . . . . . . . 4230 1 111 . 1 1 11 11 VAL H H 1 7.75 . . . . . . . . . . . 4230 1 112 . 1 1 11 11 VAL HA H 1 3.10 . . . . . . . . . . . 4230 1 113 . 1 1 11 11 VAL HB H 1 1.98 . . . . . . . . . . . 4230 1 114 . 1 1 11 11 VAL HG11 H 1 0.58 . . . . . . . . . . . 4230 1 115 . 1 1 11 11 VAL HG12 H 1 0.58 . . . . . . . . . . . 4230 1 116 . 1 1 11 11 VAL HG13 H 1 0.58 . . . . . . . . . . . 4230 1 117 . 1 1 11 11 VAL C C 13 177.8 . . . . . . . . . . . 4230 1 118 . 1 1 11 11 VAL CA C 13 67.9 . . . . . . . . . . . 4230 1 119 . 1 1 11 11 VAL CB C 13 31.1 . . . . . . . . . . . 4230 1 120 . 1 1 11 11 VAL CG1 C 13 22.7 . . . . . . . . . . . 4230 1 121 . 1 1 11 11 VAL CG2 C 13 20.2 . . . . . . . . . . . 4230 1 122 . 1 1 11 11 VAL N N 15 122.4 . . . . . . . . . . . 4230 1 123 . 1 1 12 12 GLN H H 1 8.04 . . . . . . . . . . . 4230 1 124 . 1 1 12 12 GLN HA H 1 3.74 . . . . . . . . . . . 4230 1 125 . 1 1 12 12 GLN HB2 H 1 2.00 . . . . . . . . . . . 4230 1 126 . 1 1 12 12 GLN HB3 H 1 2.20 . . . . . . . . . . . 4230 1 127 . 1 1 12 12 GLN HG2 H 1 2.19 . . . . . . . . . . . 4230 1 128 . 1 1 12 12 GLN HG3 H 1 2.44 . . . . . . . . . . . 4230 1 129 . 1 1 12 12 GLN HE21 H 1 7.06 . . . . . . . . . . . 4230 1 130 . 1 1 12 12 GLN HE22 H 1 6.67 . . . . . . . . . . . 4230 1 131 . 1 1 12 12 GLN C C 13 178.5 . . . . . . . . . . . 4230 1 132 . 1 1 12 12 GLN CA C 13 60.0 . . . . . . . . . . . 4230 1 133 . 1 1 12 12 GLN CB C 13 28.5 . . . . . . . . . . . 4230 1 134 . 1 1 12 12 GLN CG C 13 34.3 . . . . . . . . . . . 4230 1 135 . 1 1 12 12 GLN N N 15 118.4 . . . . . . . . . . . 4230 1 136 . 1 1 12 12 GLN NE2 N 15 111.6 . . . . . . . . . . . 4230 1 137 . 1 1 13 13 ARG H H 1 8.50 . . . . . . . . . . . 4230 1 138 . 1 1 13 13 ARG HA H 1 4.02 . . . . . . . . . . . 4230 1 139 . 1 1 13 13 ARG HB2 H 1 1.98 . . . . . . . . . . . 4230 1 140 . 1 1 13 13 ARG HG2 H 1 1.81 . . . . . . . . . . . 4230 1 141 . 1 1 13 13 ARG HG3 H 1 1.71 . . . . . . . . . . . 4230 1 142 . 1 1 13 13 ARG HD2 H 1 3.11 . . . . . . . . . . . 4230 1 143 . 1 1 13 13 ARG C C 13 178.5 . . . . . . . . . . . 4230 1 144 . 1 1 13 13 ARG CA C 13 59.5 . . . . . . . . . . . 4230 1 145 . 1 1 13 13 ARG CB C 13 30.6 . . . . . . . . . . . 4230 1 146 . 1 1 13 13 ARG CG C 13 28.2 . . . . . . . . . . . 4230 1 147 . 1 1 13 13 ARG CD C 13 44.4 . . . . . . . . . . . 4230 1 148 . 1 1 13 13 ARG N N 15 123.7 . . . . . . . . . . . 4230 1 149 . 1 1 14 14 TYR H H 1 8.80 . . . . . . . . . . . 4230 1 150 . 1 1 14 14 TYR HA H 1 3.90 . . . . . . . . . . . 4230 1 151 . 1 1 14 14 TYR HB2 H 1 3.03 . . . . . . . . . . . 4230 1 152 . 1 1 14 14 TYR HB3 H 1 3.37 . . . . . . . . . . . 4230 1 153 . 1 1 14 14 TYR HD1 H 1 6.84 . . . . . . . . . . . 4230 1 154 . 1 1 14 14 TYR HE1 H 1 6.75 . . . . . . . . . . . 4230 1 155 . 1 1 14 14 TYR C C 13 176.3 . . . . . . . . . . . 4230 1 156 . 1 1 14 14 TYR CA C 13 62.0 . . . . . . . . . . . 4230 1 157 . 1 1 14 14 TYR CB C 13 38.6 . . . . . . . . . . . 4230 1 158 . 1 1 14 14 TYR N N 15 125.4 . . . . . . . . . . . 4230 1 159 . 1 1 15 15 VAL H H 1 8.00 . . . . . . . . . . . 4230 1 160 . 1 1 15 15 VAL HA H 1 3.14 . . . . . . . . . . . 4230 1 161 . 1 1 15 15 VAL HB H 1 2.01 . . . . . . . . . . . 4230 1 162 . 1 1 15 15 VAL HG11 H 1 0.79 . . . . . . . . . . . 4230 1 163 . 1 1 15 15 VAL HG12 H 1 0.79 . . . . . . . . . . . 4230 1 164 . 1 1 15 15 VAL HG13 H 1 0.79 . . . . . . . . . . . 4230 1 165 . 1 1 15 15 VAL HG21 H 1 0.77 . . . . . . . . . . . 4230 1 166 . 1 1 15 15 VAL HG22 H 1 0.77 . . . . . . . . . . . 4230 1 167 . 1 1 15 15 VAL HG23 H 1 0.77 . . . . . . . . . . . 4230 1 168 . 1 1 15 15 VAL C C 13 178.1 . . . . . . . . . . . 4230 1 169 . 1 1 15 15 VAL CA C 13 67.5 . . . . . . . . . . . 4230 1 170 . 1 1 15 15 VAL CB C 13 32.2 . . . . . . . . . . . 4230 1 171 . 1 1 15 15 VAL CG1 C 13 21.3 . . . . . . . . . . . 4230 1 172 . 1 1 15 15 VAL CG2 C 13 22.7 . . . . . . . . . . . 4230 1 173 . 1 1 15 15 VAL N N 15 119.5 . . . . . . . . . . . 4230 1 174 . 1 1 16 16 ALA H H 1 8.02 . . . . . . . . . . . 4230 1 175 . 1 1 16 16 ALA HA H 1 4.17 . . . . . . . . . . . 4230 1 176 . 1 1 16 16 ALA HB1 H 1 1.48 . . . . . . . . . . . 4230 1 177 . 1 1 16 16 ALA HB2 H 1 1.48 . . . . . . . . . . . 4230 1 178 . 1 1 16 16 ALA HB3 H 1 1.48 . . . . . . . . . . . 4230 1 179 . 1 1 16 16 ALA C C 13 181.1 . . . . . . . . . . . 4230 1 180 . 1 1 16 16 ALA CA C 13 55.5 . . . . . . . . . . . 4230 1 181 . 1 1 16 16 ALA CB C 13 18.5 . . . . . . . . . . . 4230 1 182 . 1 1 16 16 ALA N N 15 122.6 . . . . . . . . . . . 4230 1 183 . 1 1 17 17 ALA H H 1 8.52 . . . . . . . . . . . 4230 1 184 . 1 1 17 17 ALA HA H 1 4.28 . . . . . . . . . . . 4230 1 185 . 1 1 17 17 ALA HB1 H 1 1.45 . . . . . . . . . . . 4230 1 186 . 1 1 17 17 ALA HB2 H 1 1.45 . . . . . . . . . . . 4230 1 187 . 1 1 17 17 ALA HB3 H 1 1.45 . . . . . . . . . . . 4230 1 188 . 1 1 17 17 ALA C C 13 180.9 . . . . . . . . . . . 4230 1 189 . 1 1 17 17 ALA CA C 13 55.6 . . . . . . . . . . . 4230 1 190 . 1 1 17 17 ALA CB C 13 18.3 . . . . . . . . . . . 4230 1 191 . 1 1 17 17 ALA N N 15 124.3 . . . . . . . . . . . 4230 1 192 . 1 1 18 18 LEU H H 1 8.07 . . . . . . . . . . . 4230 1 193 . 1 1 18 18 LEU HA H 1 3.83 . . . . . . . . . . . 4230 1 194 . 1 1 18 18 LEU HB2 H 1 1.79 . . . . . . . . . . . 4230 1 195 . 1 1 18 18 LEU HB3 H 1 1.12 . . . . . . . . . . . 4230 1 196 . 1 1 18 18 LEU HG H 1 1.26 . . . . . . . . . . . 4230 1 197 . 1 1 18 18 LEU HD11 H 1 0.72 . . . . . . . . . . . 4230 1 198 . 1 1 18 18 LEU HD12 H 1 0.72 . . . . . . . . . . . 4230 1 199 . 1 1 18 18 LEU HD13 H 1 0.72 . . . . . . . . . . . 4230 1 200 . 1 1 18 18 LEU HD21 H 1 0.49 . . . . . . . . . . . 4230 1 201 . 1 1 18 18 LEU HD22 H 1 0.49 . . . . . . . . . . . 4230 1 202 . 1 1 18 18 LEU HD23 H 1 0.49 . . . . . . . . . . . 4230 1 203 . 1 1 18 18 LEU C C 13 179.5 . . . . . . . . . . . 4230 1 204 . 1 1 18 18 LEU CA C 13 58.8 . . . . . . . . . . . 4230 1 205 . 1 1 18 18 LEU CB C 13 43.0 . . . . . . . . . . . 4230 1 206 . 1 1 18 18 LEU CG C 13 26.8 . . . . . . . . . . . 4230 1 207 . 1 1 18 18 LEU CD1 C 13 23.9 . . . . . . . . . . . 4230 1 208 . 1 1 18 18 LEU CD2 C 13 26.5 . . . . . . . . . . . 4230 1 209 . 1 1 18 18 LEU N N 15 121.7 . . . . . . . . . . . 4230 1 210 . 1 1 19 19 ASN H H 1 7.75 . . . . . . . . . . . 4230 1 211 . 1 1 19 19 ASN HA H 1 4.64 . . . . . . . . . . . 4230 1 212 . 1 1 19 19 ASN HB2 H 1 2.86 . . . . . . . . . . . 4230 1 213 . 1 1 19 19 ASN HB3 H 1 2.82 . . . . . . . . . . . 4230 1 214 . 1 1 19 19 ASN HD21 H 1 7.80 . . . . . . . . . . . 4230 1 215 . 1 1 19 19 ASN HD22 H 1 7.25 . . . . . . . . . . . 4230 1 216 . 1 1 19 19 ASN C C 13 176.9 . . . . . . . . . . . 4230 1 217 . 1 1 19 19 ASN CA C 13 56.6 . . . . . . . . . . . 4230 1 218 . 1 1 19 19 ASN CB C 13 39.9 . . . . . . . . . . . 4230 1 219 . 1 1 19 19 ASN N N 15 118.0 . . . . . . . . . . . 4230 1 220 . 1 1 19 19 ASN ND2 N 15 116.7 . . . . . . . . . . . 4230 1 221 . 1 1 20 20 ALA H H 1 7.76 . . . . . . . . . . . 4230 1 222 . 1 1 20 20 ALA HA H 1 4.44 . . . . . . . . . . . 4230 1 223 . 1 1 20 20 ALA HB1 H 1 1.50 . . . . . . . . . . . 4230 1 224 . 1 1 20 20 ALA HB2 H 1 1.50 . . . . . . . . . . . 4230 1 225 . 1 1 20 20 ALA HB3 H 1 1.50 . . . . . . . . . . . 4230 1 226 . 1 1 20 20 ALA C C 13 178.3 . . . . . . . . . . . 4230 1 227 . 1 1 20 20 ALA CA C 13 52.3 . . . . . . . . . . . 4230 1 228 . 1 1 20 20 ALA CB C 13 20.0 . . . . . . . . . . . 4230 1 229 . 1 1 20 20 ALA N N 15 120.1 . . . . . . . . . . . 4230 1 230 . 1 1 21 21 GLY H H 1 7.83 . . . . . . . . . . . 4230 1 231 . 1 1 21 21 GLY HA2 H 1 4.40 . . . . . . . . . . . 4230 1 232 . 1 1 21 21 GLY HA3 H 1 3.64 . . . . . . . . . . . 4230 1 233 . 1 1 21 21 GLY C C 13 174.6 . . . . . . . . . . . 4230 1 234 . 1 1 21 21 GLY CA C 13 47.1 . . . . . . . . . . . 4230 1 235 . 1 1 21 21 GLY N N 15 111.4 . . . . . . . . . . . 4230 1 236 . 1 1 22 22 ASP H H 1 8.25 . . . . . . . . . . . 4230 1 237 . 1 1 22 22 ASP HA H 1 4.60 . . . . . . . . . . . 4230 1 238 . 1 1 22 22 ASP HB2 H 1 2.89 . . . . . . . . . . . 4230 1 239 . 1 1 22 22 ASP HB3 H 1 2.41 . . . . . . . . . . . 4230 1 240 . 1 1 22 22 ASP C C 13 174.9 . . . . . . . . . . . 4230 1 241 . 1 1 22 22 ASP CA C 13 52.5 . . . . . . . . . . . 4230 1 242 . 1 1 22 22 ASP CB C 13 40.3 . . . . . . . . . . . 4230 1 243 . 1 1 22 22 ASP N N 15 121.0 . . . . . . . . . . . 4230 1 244 . 1 1 23 23 LEU H H 1 7.56 . . . . . . . . . . . 4230 1 245 . 1 1 23 23 LEU HA H 1 3.77 . . . . . . . . . . . 4230 1 246 . 1 1 23 23 LEU HB2 H 1 1.79 . . . . . . . . . . . 4230 1 247 . 1 1 23 23 LEU HB3 H 1 1.48 . . . . . . . . . . . 4230 1 248 . 1 1 23 23 LEU HG H 1 1.50 . . . . . . . . . . . 4230 1 249 . 1 1 23 23 LEU HD11 H 1 0.42 . . . . . . . . . . . 4230 1 250 . 1 1 23 23 LEU HD12 H 1 0.42 . . . . . . . . . . . 4230 1 251 . 1 1 23 23 LEU HD13 H 1 0.42 . . . . . . . . . . . 4230 1 252 . 1 1 23 23 LEU HD21 H 1 0.00 . . . . . . . . . . . 4230 1 253 . 1 1 23 23 LEU HD22 H 1 0.00 . . . . . . . . . . . 4230 1 254 . 1 1 23 23 LEU HD23 H 1 0.00 . . . . . . . . . . . 4230 1 255 . 1 1 23 23 LEU C C 13 178.3 . . . . . . . . . . . 4230 1 256 . 1 1 23 23 LEU CA C 13 58.7 . . . . . . . . . . . 4230 1 257 . 1 1 23 23 LEU CB C 13 43.0 . . . . . . . . . . . 4230 1 258 . 1 1 23 23 LEU CG C 13 27.5 . . . . . . . . . . . 4230 1 259 . 1 1 23 23 LEU CD1 C 13 24.8 . . . . . . . . . . . 4230 1 260 . 1 1 23 23 LEU CD2 C 13 26.3 . . . . . . . . . . . 4230 1 261 . 1 1 23 23 LEU N N 15 127.6 . . . . . . . . . . . 4230 1 262 . 1 1 24 24 ASP H H 1 8.35 . . . . . . . . . . . 4230 1 263 . 1 1 24 24 ASP HA H 1 4.26 . . . . . . . . . . . 4230 1 264 . 1 1 24 24 ASP HB2 H 1 2.59 . . . . . . . . . . . 4230 1 265 . 1 1 24 24 ASP C C 13 179.4 . . . . . . . . . . . 4230 1 266 . 1 1 24 24 ASP CA C 13 58.1 . . . . . . . . . . . 4230 1 267 . 1 1 24 24 ASP CB C 13 40.7 . . . . . . . . . . . 4230 1 268 . 1 1 24 24 ASP N N 15 118.8 . . . . . . . . . . . 4230 1 269 . 1 1 25 25 GLY H H 1 8.03 . . . . . . . . . . . 4230 1 270 . 1 1 25 25 GLY HA2 H 1 3.76 . . . . . . . . . . . 4230 1 271 . 1 1 25 25 GLY HA3 H 1 3.58 . . . . . . . . . . . 4230 1 272 . 1 1 25 25 GLY C C 13 175.7 . . . . . . . . . . . 4230 1 273 . 1 1 25 25 GLY CA C 13 47.1 . . . . . . . . . . . 4230 1 274 . 1 1 25 25 GLY N N 15 111.0 . . . . . . . . . . . 4230 1 275 . 1 1 26 26 ILE H H 1 7.55 . . . . . . . . . . . 4230 1 276 . 1 1 26 26 ILE HA H 1 3.56 . . . . . . . . . . . 4230 1 277 . 1 1 26 26 ILE HB H 1 1.58 . . . . . . . . . . . 4230 1 278 . 1 1 26 26 ILE HG12 H 1 1.73 . . . . . . . . . . . 4230 1 279 . 1 1 26 26 ILE HG13 H 1 0.49 . . . . . . . . . . . 4230 1 280 . 1 1 26 26 ILE HG21 H 1 0.00 . . . . . . . . . . . 4230 1 281 . 1 1 26 26 ILE HG22 H 1 0.00 . . . . . . . . . . . 4230 1 282 . 1 1 26 26 ILE HG23 H 1 0.00 . . . . . . . . . . . 4230 1 283 . 1 1 26 26 ILE HD11 H 1 0.42 . . . . . . . . . . . 4230 1 284 . 1 1 26 26 ILE HD12 H 1 0.42 . . . . . . . . . . . 4230 1 285 . 1 1 26 26 ILE HD13 H 1 0.42 . . . . . . . . . . . 4230 1 286 . 1 1 26 26 ILE C C 13 178.3 . . . . . . . . . . . 4230 1 287 . 1 1 26 26 ILE CA C 13 65.6 . . . . . . . . . . . 4230 1 288 . 1 1 26 26 ILE CB C 13 39.3 . . . . . . . . . . . 4230 1 289 . 1 1 26 26 ILE CG1 C 13 30.1 . . . . . . . . . . . 4230 1 290 . 1 1 26 26 ILE CG2 C 13 16.9 . . . . . . . . . . . 4230 1 291 . 1 1 26 26 ILE CD1 C 13 15.6 . . . . . . . . . . . 4230 1 292 . 1 1 26 26 ILE N N 15 121.8 . . . . . . . . . . . 4230 1 293 . 1 1 27 27 VAL H H 1 7.88 . . . . . . . . . . . 4230 1 294 . 1 1 27 27 VAL HA H 1 3.51 . . . . . . . . . . . 4230 1 295 . 1 1 27 27 VAL HB H 1 2.15 . . . . . . . . . . . 4230 1 296 . 1 1 27 27 VAL HG11 H 1 1.12 . . . . . . . . . . . 4230 1 297 . 1 1 27 27 VAL HG12 H 1 1.12 . . . . . . . . . . . 4230 1 298 . 1 1 27 27 VAL HG13 H 1 1.12 . . . . . . . . . . . 4230 1 299 . 1 1 27 27 VAL HG21 H 1 1.00 . . . . . . . . . . . 4230 1 300 . 1 1 27 27 VAL HG22 H 1 1.00 . . . . . . . . . . . 4230 1 301 . 1 1 27 27 VAL HG23 H 1 1.00 . . . . . . . . . . . 4230 1 302 . 1 1 27 27 VAL C C 13 178.6 . . . . . . . . . . . 4230 1 303 . 1 1 27 27 VAL CA C 13 67.2 . . . . . . . . . . . 4230 1 304 . 1 1 27 27 VAL CB C 13 32.0 . . . . . . . . . . . 4230 1 305 . 1 1 27 27 VAL CG1 C 13 23.4 . . . . . . . . . . . 4230 1 306 . 1 1 27 27 VAL CG2 C 13 22.5 . . . . . . . . . . . 4230 1 307 . 1 1 27 27 VAL N N 15 118.4 . . . . . . . . . . . 4230 1 308 . 1 1 28 28 ALA H H 1 7.73 . . . . . . . . . . . 4230 1 309 . 1 1 28 28 ALA HA H 1 4.23 . . . . . . . . . . . 4230 1 310 . 1 1 28 28 ALA HB1 H 1 1.47 . . . . . . . . . . . 4230 1 311 . 1 1 28 28 ALA HB2 H 1 1.47 . . . . . . . . . . . 4230 1 312 . 1 1 28 28 ALA HB3 H 1 1.47 . . . . . . . . . . . 4230 1 313 . 1 1 28 28 ALA C C 13 178.8 . . . . . . . . . . . 4230 1 314 . 1 1 28 28 ALA CA C 13 67.2 . . . . . . . . . . . 4230 1 315 . 1 1 28 28 ALA CB C 13 32.0 . . . . . . . . . . . 4230 1 316 . 1 1 28 28 ALA N N 15 121.2 . . . . . . . . . . . 4230 1 317 . 1 1 29 29 LEU H H 1 7.65 . . . . . . . . . . . 4230 1 318 . 1 1 29 29 LEU HA H 1 4.06 . . . . . . . . . . . 4230 1 319 . 1 1 29 29 LEU HB2 H 1 1.75 . . . . . . . . . . . 4230 1 320 . 1 1 29 29 LEU HB3 H 1 1.11 . . . . . . . . . . . 4230 1 321 . 1 1 29 29 LEU HG H 1 2.21 . . . . . . . . . . . 4230 1 322 . 1 1 29 29 LEU HD11 H 1 0.93 . . . . . . . . . . . 4230 1 323 . 1 1 29 29 LEU HD12 H 1 0.93 . . . . . . . . . . . 4230 1 324 . 1 1 29 29 LEU HD13 H 1 0.93 . . . . . . . . . . . 4230 1 325 . 1 1 29 29 LEU HD21 H 1 0.83 . . . . . . . . . . . 4230 1 326 . 1 1 29 29 LEU HD22 H 1 0.83 . . . . . . . . . . . 4230 1 327 . 1 1 29 29 LEU HD23 H 1 0.83 . . . . . . . . . . . 4230 1 328 . 1 1 29 29 LEU C C 13 177.8 . . . . . . . . . . . 4230 1 329 . 1 1 29 29 LEU CA C 13 56.0 . . . . . . . . . . . 4230 1 330 . 1 1 29 29 LEU CB C 13 41.8 . . . . . . . . . . . 4230 1 331 . 1 1 29 29 LEU CG C 13 25.9 . . . . . . . . . . . 4230 1 332 . 1 1 29 29 LEU CD1 C 13 26.0 . . . . . . . . . . . 4230 1 333 . 1 1 29 29 LEU CD2 C 13 21.9 . . . . . . . . . . . 4230 1 334 . 1 1 29 29 LEU N N 15 116.7 . . . . . . . . . . . 4230 1 335 . 1 1 30 30 PHE H H 1 7.84 . . . . . . . . . . . 4230 1 336 . 1 1 30 30 PHE HA H 1 4.60 . . . . . . . . . . . 4230 1 337 . 1 1 30 30 PHE HB2 H 1 3.06 . . . . . . . . . . . 4230 1 338 . 1 1 30 30 PHE HB3 H 1 2.94 . . . . . . . . . . . 4230 1 339 . 1 1 30 30 PHE HD1 H 1 7.14 . . . . . . . . . . . 4230 1 340 . 1 1 30 30 PHE HE1 H 1 6.78 . . . . . . . . . . . 4230 1 341 . 1 1 30 30 PHE HZ H 1 7.01 . . . . . . . . . . . 4230 1 342 . 1 1 30 30 PHE C C 13 176.3 . . . . . . . . . . . 4230 1 343 . 1 1 30 30 PHE CA C 13 58.01 . . . . . . . . . . . 4230 1 344 . 1 1 30 30 PHE CB C 13 41.2 . . . . . . . . . . . 4230 1 345 . 1 1 30 30 PHE N N 15 119.4 . . . . . . . . . . . 4230 1 346 . 1 1 31 31 ALA H H 1 8.50 . . . . . . . . . . . 4230 1 347 . 1 1 31 31 ALA HA H 1 4.21 . . . . . . . . . . . 4230 1 348 . 1 1 31 31 ALA HB1 H 1 1.38 . . . . . . . . . . . 4230 1 349 . 1 1 31 31 ALA HB2 H 1 1.38 . . . . . . . . . . . 4230 1 350 . 1 1 31 31 ALA HB3 H 1 1.38 . . . . . . . . . . . 4230 1 351 . 1 1 31 31 ALA C C 13 178.2 . . . . . . . . . . . 4230 1 352 . 1 1 31 31 ALA CA C 13 51.6 . . . . . . . . . . . 4230 1 353 . 1 1 31 31 ALA CB C 13 20.7 . . . . . . . . . . . 4230 1 354 . 1 1 31 31 ALA N N 15 125.1 . . . . . . . . . . . 4230 1 355 . 1 1 32 32 ASP H H 1 8.64 . . . . . . . . . . . 4230 1 356 . 1 1 32 32 ASP HA H 1 4.43 . . . . . . . . . . . 4230 1 357 . 1 1 32 32 ASP HB2 H 1 2.68 . . . . . . . . . . . 4230 1 358 . 1 1 32 32 ASP HB3 H 1 2.62 . . . . . . . . . . . 4230 1 359 . 1 1 32 32 ASP C C 13 176.5 . . . . . . . . . . . 4230 1 360 . 1 1 32 32 ASP CA C 13 57.1 . . . . . . . . . . . 4230 1 361 . 1 1 32 32 ASP CB C 13 40.9 . . . . . . . . . . . 4230 1 362 . 1 1 32 32 ASP N N 15 122.3 . . . . . . . . . . . 4230 1 363 . 1 1 33 33 ASP H H 1 8.42 . . . . . . . . . . . 4230 1 364 . 1 1 33 33 ASP HA H 1 4.70 . . . . . . . . . . . 4230 1 365 . 1 1 33 33 ASP HB2 H 1 2.93 . . . . . . . . . . . 4230 1 366 . 1 1 33 33 ASP HB3 H 1 2.47 . . . . . . . . . . . 4230 1 367 . 1 1 33 33 ASP C C 13 175.8 . . . . . . . . . . . 4230 1 368 . 1 1 33 33 ASP CA C 13 52.0 . . . . . . . . . . . 4230 1 369 . 1 1 33 33 ASP CB C 13 39.4 . . . . . . . . . . . 4230 1 370 . 1 1 33 33 ASP N N 15 117.1 . . . . . . . . . . . 4230 1 371 . 1 1 34 34 ALA H H 1 7.10 . . . . . . . . . . . 4230 1 372 . 1 1 34 34 ALA HA H 1 4.79 . . . . . . . . . . . 4230 1 373 . 1 1 34 34 ALA HB1 H 1 1.60 . . . . . . . . . . . 4230 1 374 . 1 1 34 34 ALA HB2 H 1 1.60 . . . . . . . . . . . 4230 1 375 . 1 1 34 34 ALA HB3 H 1 1.60 . . . . . . . . . . . 4230 1 376 . 1 1 34 34 ALA C C 13 176.2 . . . . . . . . . . . 4230 1 377 . 1 1 34 34 ALA CA C 13 52.4 . . . . . . . . . . . 4230 1 378 . 1 1 34 34 ALA CB C 13 23.0 . . . . . . . . . . . 4230 1 379 . 1 1 34 34 ALA N N 15 121.7 . . . . . . . . . . . 4230 1 380 . 1 1 35 35 THR H H 1 7.72 . . . . . . . . . . . 4230 1 381 . 1 1 35 35 THR HA H 1 5.39 . . . . . . . . . . . 4230 1 382 . 1 1 35 35 THR HB H 1 3.93 . . . . . . . . . . . 4230 1 383 . 1 1 35 35 THR HG21 H 1 1.13 . . . . . . . . . . . 4230 1 384 . 1 1 35 35 THR HG22 H 1 1.13 . . . . . . . . . . . 4230 1 385 . 1 1 35 35 THR HG23 H 1 1.13 . . . . . . . . . . . 4230 1 386 . 1 1 35 35 THR C C 13 174.3 . . . . . . . . . . . 4230 1 387 . 1 1 35 35 THR CA C 13 60.1 . . . . . . . . . . . 4230 1 388 . 1 1 35 35 THR CB C 13 72.6 . . . . . . . . . . . 4230 1 389 . 1 1 35 35 THR CG2 C 13 21.8 . . . . . . . . . . . 4230 1 390 . 1 1 35 35 THR N N 15 109.4 . . . . . . . . . . . 4230 1 391 . 1 1 36 36 VAL H H 1 8.53 . . . . . . . . . . . 4230 1 392 . 1 1 36 36 VAL HA H 1 4.64 . . . . . . . . . . . 4230 1 393 . 1 1 36 36 VAL HB H 1 1.32 . . . . . . . . . . . 4230 1 394 . 1 1 36 36 VAL HG11 H 1 0.53 . . . . . . . . . . . 4230 1 395 . 1 1 36 36 VAL HG12 H 1 0.53 . . . . . . . . . . . 4230 1 396 . 1 1 36 36 VAL HG13 H 1 0.53 . . . . . . . . . . . 4230 1 397 . 1 1 36 36 VAL HG21 H 1 0.28 . . . . . . . . . . . 4230 1 398 . 1 1 36 36 VAL HG22 H 1 0.28 . . . . . . . . . . . 4230 1 399 . 1 1 36 36 VAL HG23 H 1 0.28 . . . . . . . . . . . 4230 1 400 . 1 1 36 36 VAL C C 13 174.2 . . . . . . . . . . . 4230 1 401 . 1 1 36 36 VAL CA C 13 61.0 . . . . . . . . . . . 4230 1 402 . 1 1 36 36 VAL CB C 13 36.2 . . . . . . . . . . . 4230 1 403 . 1 1 36 36 VAL CG1 C 13 22.3 . . . . . . . . . . . 4230 1 404 . 1 1 36 36 VAL CG2 C 13 21.1 . . . . . . . . . . . 4230 1 405 . 1 1 36 36 VAL N N 15 122.2 . . . . . . . . . . . 4230 1 406 . 1 1 37 37 GLU H H 1 8.42 . . . . . . . . . . . 4230 1 407 . 1 1 37 37 GLU HA H 1 4.43 . . . . . . . . . . . 4230 1 408 . 1 1 37 37 GLU HB2 H 1 2.05 . . . . . . . . . . . 4230 1 409 . 1 1 37 37 GLU HG2 H 1 1.70 . . . . . . . . . . . 4230 1 410 . 1 1 37 37 GLU C C 13 173.2 . . . . . . . . . . . 4230 1 411 . 1 1 37 37 GLU CA C 13 55.1 . . . . . . . . . . . 4230 1 412 . 1 1 37 37 GLU CB C 13 32.5 . . . . . . . . . . . 4230 1 413 . 1 1 37 37 GLU CG C 13 32.7 . . . . . . . . . . . 4230 1 414 . 1 1 37 37 GLU N N 15 131.3 . . . . . . . . . . . 4230 1 415 . 1 1 38 38 ASP H H 1 7.75 . . . . . . . . . . . 4230 1 416 . 1 1 38 38 ASP HA H 1 4.89 . . . . . . . . . . . 4230 1 417 . 1 1 38 38 ASP HB2 H 1 2.51 . . . . . . . . . . . 4230 1 418 . 1 1 38 38 ASP HB3 H 1 2.21 . . . . . . . . . . . 4230 1 419 . 1 1 38 38 ASP CA C 13 51.1 . . . . . . . . . . . 4230 1 420 . 1 1 38 38 ASP CB C 13 42.5 . . . . . . . . . . . 4230 1 421 . 1 1 38 38 ASP N N 15 126.1 . . . . . . . . . . . 4230 1 422 . 1 1 39 39 PRO HA H 1 5.15 . . . . . . . . . . . 4230 1 423 . 1 1 39 39 PRO HB2 H 1 1.96 . . . . . . . . . . . 4230 1 424 . 1 1 39 39 PRO HB3 H 1 2.00 . . . . . . . . . . . 4230 1 425 . 1 1 39 39 PRO HG2 H 1 1.88 . . . . . . . . . . . 4230 1 426 . 1 1 39 39 PRO HG3 H 1 1.63 . . . . . . . . . . . 4230 1 427 . 1 1 39 39 PRO HD2 H 1 3.61 . . . . . . . . . . . 4230 1 428 . 1 1 39 39 PRO HD3 H 1 3.52 . . . . . . . . . . . 4230 1 429 . 1 1 39 39 PRO C C 13 178.4 . . . . . . . . . . . 4230 1 430 . 1 1 39 39 PRO CA C 13 63.4 . . . . . . . . . . . 4230 1 431 . 1 1 39 39 PRO CB C 13 35.5 . . . . . . . . . . . 4230 1 432 . 1 1 39 39 PRO CD C 13 50.2 . . . . . . . . . . . 4230 1 433 . 1 1 40 40 VAL H H 1 8.33 . . . . . . . . . . . 4230 1 434 . 1 1 40 40 VAL HA H 1 3.83 . . . . . . . . . . . 4230 1 435 . 1 1 40 40 VAL HB H 1 1.78 . . . . . . . . . . . 4230 1 436 . 1 1 40 40 VAL HG11 H 1 0.88 . . . . . . . . . . . 4230 1 437 . 1 1 40 40 VAL HG12 H 1 0.88 . . . . . . . . . . . 4230 1 438 . 1 1 40 40 VAL HG13 H 1 0.88 . . . . . . . . . . . 4230 1 439 . 1 1 40 40 VAL HG21 H 1 0.87 . . . . . . . . . . . 4230 1 440 . 1 1 40 40 VAL HG22 H 1 0.87 . . . . . . . . . . . 4230 1 441 . 1 1 40 40 VAL HG23 H 1 0.87 . . . . . . . . . . . 4230 1 442 . 1 1 40 40 VAL C C 13 175.5 . . . . . . . . . . . 4230 1 443 . 1 1 40 40 VAL CA C 13 65.9 . . . . . . . . . . . 4230 1 444 . 1 1 40 40 VAL CB C 13 32.5 . . . . . . . . . . . 4230 1 445 . 1 1 40 40 VAL CG1 C 13 23.5 . . . . . . . . . . . 4230 1 446 . 1 1 40 40 VAL CG2 C 13 21.9 . . . . . . . . . . . 4230 1 447 . 1 1 40 40 VAL N N 15 123.5 . . . . . . . . . . . 4230 1 448 . 1 1 41 41 GLY H H 1 9.58 . . . . . . . . . . . 4230 1 449 . 1 1 41 41 GLY HA2 H 1 4.29 . . . . . . . . . . . 4230 1 450 . 1 1 41 41 GLY HA3 H 1 3.61 . . . . . . . . . . . 4230 1 451 . 1 1 41 41 GLY C C 13 175.1 . . . . . . . . . . . 4230 1 452 . 1 1 41 41 GLY CA C 13 44.9 . . . . . . . . . . . 4230 1 453 . 1 1 41 41 GLY N N 15 116.5 . . . . . . . . . . . 4230 1 454 . 1 1 42 42 SER H H 1 7.85 . . . . . . . . . . . 4230 1 455 . 1 1 42 42 SER HA H 1 4.59 . . . . . . . . . . . 4230 1 456 . 1 1 42 42 SER HB2 H 1 4.05 . . . . . . . . . . . 4230 1 457 . 1 1 42 42 SER HB3 H 1 3.81 . . . . . . . . . . . 4230 1 458 . 1 1 42 42 SER C C 13 173.6 . . . . . . . . . . . 4230 1 459 . 1 1 42 42 SER CA C 13 57.7 . . . . . . . . . . . 4230 1 460 . 1 1 42 42 SER CB C 13 66.0 . . . . . . . . . . . 4230 1 461 . 1 1 42 42 SER N N 15 117.7 . . . . . . . . . . . 4230 1 462 . 1 1 43 43 GLU H H 1 8.35 . . . . . . . . . . . 4230 1 463 . 1 1 43 43 GLU HA H 1 4.42 . . . . . . . . . . . 4230 1 464 . 1 1 43 43 GLU HB2 H 1 1.94 . . . . . . . . . . . 4230 1 465 . 1 1 43 43 GLU HG2 H 1 2.30 . . . . . . . . . . . 4230 1 466 . 1 1 43 43 GLU CA C 13 55.1 . . . . . . . . . . . 4230 1 467 . 1 1 43 43 GLU CB C 13 30.1 . . . . . . . . . . . 4230 1 468 . 1 1 43 43 GLU CG C 13 36.2 . . . . . . . . . . . 4230 1 469 . 1 1 43 43 GLU N N 15 123.5 . . . . . . . . . . . 4230 1 470 . 1 1 44 44 PRO HA H 1 4.51 . . . . . . . . . . . 4230 1 471 . 1 1 44 44 PRO HB2 H 1 2.08 . . . . . . . . . . . 4230 1 472 . 1 1 44 44 PRO HB3 H 1 2.00 . . . . . . . . . . . 4230 1 473 . 1 1 44 44 PRO HG2 H 1 1.81 . . . . . . . . . . . 4230 1 474 . 1 1 44 44 PRO HG3 H 1 1.71 . . . . . . . . . . . 4230 1 475 . 1 1 44 44 PRO HD2 H 1 4.12 . . . . . . . . . . . 4230 1 476 . 1 1 44 44 PRO HD3 H 1 3.59 . . . . . . . . . . . 4230 1 477 . 1 1 44 44 PRO C C 13 176.9 . . . . . . . . . . . 4230 1 478 . 1 1 44 44 PRO CA C 13 63.2 . . . . . . . . . . . 4230 1 479 . 1 1 44 44 PRO CB C 13 32.5 . . . . . . . . . . . 4230 1 480 . 1 1 44 44 PRO CD C 13 51.5 . . . . . . . . . . . 4230 1 481 . 1 1 45 45 ARG H H 1 8.84 . . . . . . . . . . . 4230 1 482 . 1 1 45 45 ARG HA H 1 4.52 . . . . . . . . . . . 4230 1 483 . 1 1 45 45 ARG HB2 H 1 1.45 . . . . . . . . . . . 4230 1 484 . 1 1 45 45 ARG HG2 H 1 1.60 . . . . . . . . . . . 4230 1 485 . 1 1 45 45 ARG HG3 H 1 1.48 . . . . . . . . . . . 4230 1 486 . 1 1 45 45 ARG HD2 H 1 2.98 . . . . . . . . . . . 4230 1 487 . 1 1 45 45 ARG HD3 H 1 2.88 . . . . . . . . . . . 4230 1 488 . 1 1 45 45 ARG C C 13 175.7 . . . . . . . . . . . 4230 1 489 . 1 1 45 45 ARG CA C 13 54.6 . . . . . . . . . . . 4230 1 490 . 1 1 45 45 ARG CB C 13 31.3 . . . . . . . . . . . 4230 1 491 . 1 1 45 45 ARG CG C 13 27.3 . . . . . . . . . . . 4230 1 492 . 1 1 45 45 ARG CD C 13 43.5 . . . . . . . . . . . 4230 1 493 . 1 1 45 45 ARG N N 15 124.3 . . . . . . . . . . . 4230 1 494 . 1 1 46 46 SER H H 1 8.45 . . . . . . . . . . . 4230 1 495 . 1 1 46 46 SER HA H 1 5.29 . . . . . . . . . . . 4230 1 496 . 1 1 46 46 SER HB2 H 1 3.68 . . . . . . . . . . . 4230 1 497 . 1 1 46 46 SER HB3 H 1 3.55 . . . . . . . . . . . 4230 1 498 . 1 1 46 46 SER C C 13 175.1 . . . . . . . . . . . 4230 1 499 . 1 1 46 46 SER CA C 13 57.2 . . . . . . . . . . . 4230 1 500 . 1 1 46 46 SER CB C 13 65.6 . . . . . . . . . . . 4230 1 501 . 1 1 46 46 SER N N 15 118.3 . . . . . . . . . . . 4230 1 502 . 1 1 47 47 GLY H H 1 8.83 . . . . . . . . . . . 4230 1 503 . 1 1 47 47 GLY HA2 H 1 4.51 . . . . . . . . . . . 4230 1 504 . 1 1 47 47 GLY HA3 H 1 4.22 . . . . . . . . . . . 4230 1 505 . 1 1 47 47 GLY C C 13 173.9 . . . . . . . . . . . 4230 1 506 . 1 1 47 47 GLY CA C 13 44.4 . . . . . . . . . . . 4230 1 507 . 1 1 47 47 GLY N N 15 115.2 . . . . . . . . . . . 4230 1 508 . 1 1 48 48 THR H H 1 7.83 . . . . . . . . . . . 4230 1 509 . 1 1 48 48 THR HA H 1 3.75 . . . . . . . . . . . 4230 1 510 . 1 1 48 48 THR HB H 1 4.02 . . . . . . . . . . . 4230 1 511 . 1 1 48 48 THR HG21 H 1 1.26 . . . . . . . . . . . 4230 1 512 . 1 1 48 48 THR HG22 H 1 1.26 . . . . . . . . . . . 4230 1 513 . 1 1 48 48 THR HG23 H 1 1.26 . . . . . . . . . . . 4230 1 514 . 1 1 48 48 THR C C 13 175.8 . . . . . . . . . . . 4230 1 515 . 1 1 48 48 THR CA C 13 67.4 . . . . . . . . . . . 4230 1 516 . 1 1 48 48 THR CB C 13 69.7 . . . . . . . . . . . 4230 1 517 . 1 1 48 48 THR CG2 C 13 22.7 . . . . . . . . . . . 4230 1 518 . 1 1 48 48 THR N N 15 115.4 . . . . . . . . . . . 4230 1 519 . 1 1 49 49 ALA H H 1 8.54 . . . . . . . . . . . 4230 1 520 . 1 1 49 49 ALA HA H 1 4.11 . . . . . . . . . . . 4230 1 521 . 1 1 49 49 ALA HB1 H 1 1.44 . . . . . . . . . . . 4230 1 522 . 1 1 49 49 ALA HB2 H 1 1.44 . . . . . . . . . . . 4230 1 523 . 1 1 49 49 ALA HB3 H 1 1.44 . . . . . . . . . . . 4230 1 524 . 1 1 49 49 ALA C C 13 180.7 . . . . . . . . . . . 4230 1 525 . 1 1 49 49 ALA CA C 13 56.3 . . . . . . . . . . . 4230 1 526 . 1 1 49 49 ALA CB C 13 18.1 . . . . . . . . . . . 4230 1 527 . 1 1 49 49 ALA N N 15 125.2 . . . . . . . . . . . 4230 1 528 . 1 1 50 50 ALA H H 1 8.28 . . . . . . . . . . . 4230 1 529 . 1 1 50 50 ALA HA H 1 4.19 . . . . . . . . . . . 4230 1 530 . 1 1 50 50 ALA HB1 H 1 1.39 . . . . . . . . . . . 4230 1 531 . 1 1 50 50 ALA HB2 H 1 1.39 . . . . . . . . . . . 4230 1 532 . 1 1 50 50 ALA HB3 H 1 1.39 . . . . . . . . . . . 4230 1 533 . 1 1 50 50 ALA C C 13 175.5 . . . . . . . . . . . 4230 1 534 . 1 1 50 50 ALA CA C 13 54.8 . . . . . . . . . . . 4230 1 535 . 1 1 50 50 ALA CB C 13 19.2 . . . . . . . . . . . 4230 1 536 . 1 1 50 50 ALA N N 15 123.5 . . . . . . . . . . . 4230 1 537 . 1 1 51 51 ILE H H 1 8.38 . . . . . . . . . . . 4230 1 538 . 1 1 51 51 ILE HA H 1 3.39 . . . . . . . . . . . 4230 1 539 . 1 1 51 51 ILE HB H 1 1.70 . . . . . . . . . . . 4230 1 540 . 1 1 51 51 ILE HG12 H 1 1.52 . . . . . . . . . . . 4230 1 541 . 1 1 51 51 ILE HG13 H 1 0.47 . . . . . . . . . . . 4230 1 542 . 1 1 51 51 ILE HG21 H 1 0.52 . . . . . . . . . . . 4230 1 543 . 1 1 51 51 ILE HG22 H 1 0.52 . . . . . . . . . . . 4230 1 544 . 1 1 51 51 ILE HG23 H 1 0.52 . . . . . . . . . . . 4230 1 545 . 1 1 51 51 ILE HD11 H 1 0.35 . . . . . . . . . . . 4230 1 546 . 1 1 51 51 ILE HD12 H 1 0.35 . . . . . . . . . . . 4230 1 547 . 1 1 51 51 ILE HD13 H 1 0.35 . . . . . . . . . . . 4230 1 548 . 1 1 51 51 ILE C C 13 177.6 . . . . . . . . . . . 4230 1 549 . 1 1 51 51 ILE CA C 13 66.4 . . . . . . . . . . . 4230 1 550 . 1 1 51 51 ILE CB C 13 38.3 . . . . . . . . . . . 4230 1 551 . 1 1 51 51 ILE CG1 C 13 30.1 . . . . . . . . . . . 4230 1 552 . 1 1 51 51 ILE CG2 C 13 17.2 . . . . . . . . . . . 4230 1 553 . 1 1 51 51 ILE CD1 C 13 13.9 . . . . . . . . . . . 4230 1 554 . 1 1 51 51 ILE N N 15 122.8 . . . . . . . . . . . 4230 1 555 . 1 1 52 52 ARG H H 1 8.84 . . . . . . . . . . . 4230 1 556 . 1 1 52 52 ARG HA H 1 3.88 . . . . . . . . . . . 4230 1 557 . 1 1 52 52 ARG HB2 H 1 1.96 . . . . . . . . . . . 4230 1 558 . 1 1 52 52 ARG HB3 H 1 1.93 . . . . . . . . . . . 4230 1 559 . 1 1 52 52 ARG HG2 H 1 0.98 . . . . . . . . . . . 4230 1 560 . 1 1 52 52 ARG HD2 H 1 3.2 . . . . . . . . . . . 4230 1 561 . 1 1 52 52 ARG C C 13 178.1 . . . . . . . . . . . 4230 1 562 . 1 1 52 52 ARG CA C 13 61.0 . . . . . . . . . . . 4230 1 563 . 1 1 52 52 ARG NH2 N 15 123.3 . . . . . . . . . . . 4230 1 564 . 1 1 53 53 GLU H H 1 7.72 . . . . . . . . . . . 4230 1 565 . 1 1 53 53 GLU HA H 1 4.01 . . . . . . . . . . . 4230 1 566 . 1 1 53 53 GLU HB2 H 1 2.10 . . . . . . . . . . . 4230 1 567 . 1 1 53 53 GLU HG2 H 1 2.35 . . . . . . . . . . . 4230 1 568 . 1 1 53 53 GLU HG3 H 1 2.24 . . . . . . . . . . . 4230 1 569 . 1 1 53 53 GLU C C 13 178.5 . . . . . . . . . . . 4230 1 570 . 1 1 53 53 GLU CA C 13 59.8 . . . . . . . . . . . 4230 1 571 . 1 1 53 53 GLU CB C 13 30.3 . . . . . . . . . . . 4230 1 572 . 1 1 53 53 GLU CG C 13 36.7 . . . . . . . . . . . 4230 1 573 . 1 1 53 53 GLU N N 15 119.6 . . . . . . . . . . . 4230 1 574 . 1 1 54 54 PHE H H 1 7.94 . . . . . . . . . . . 4230 1 575 . 1 1 54 54 PHE HA H 1 4.19 . . . . . . . . . . . 4230 1 576 . 1 1 54 54 PHE HB2 H 1 3.03 . . . . . . . . . . . 4230 1 577 . 1 1 54 54 PHE HB3 H 1 2.97 . . . . . . . . . . . 4230 1 578 . 1 1 54 54 PHE HD1 H 1 6.39 . . . . . . . . . . . 4230 1 579 . 1 1 54 54 PHE HE1 H 1 6.85 . . . . . . . . . . . 4230 1 580 . 1 1 54 54 PHE HZ H 1 7.35 . . . . . . . . . . . 4230 1 581 . 1 1 54 54 PHE C C 13 179.2 . . . . . . . . . . . 4230 1 582 . 1 1 54 54 PHE CA C 13 61.3 . . . . . . . . . . . 4230 1 583 . 1 1 54 54 PHE CB C 13 39.3 . . . . . . . . . . . 4230 1 584 . 1 1 54 54 PHE N N 15 121.8 . . . . . . . . . . . 4230 1 585 . 1 1 55 55 PHE H H 1 8.56 . . . . . . . . . . . 4230 1 586 . 1 1 55 55 PHE HA H 1 3.88 . . . . . . . . . . . 4230 1 587 . 1 1 55 55 PHE HB2 H 1 2.81 . . . . . . . . . . . 4230 1 588 . 1 1 55 55 PHE HB3 H 1 2.73 . . . . . . . . . . . 4230 1 589 . 1 1 55 55 PHE HD1 H 1 7.25 . . . . . . . . . . . 4230 1 590 . 1 1 55 55 PHE HE1 H 1 6.85 . . . . . . . . . . . 4230 1 591 . 1 1 55 55 PHE HZ H 1 7.35 . . . . . . . . . . . 4230 1 592 . 1 1 55 55 PHE C C 13 177.8 . . . . . . . . . . . 4230 1 593 . 1 1 55 55 PHE CA C 13 63.9 . . . . . . . . . . . 4230 1 594 . 1 1 55 55 PHE CB C 13 39.4 . . . . . . . . . . . 4230 1 595 . 1 1 55 55 PHE N N 15 121.3 . . . . . . . . . . . 4230 1 596 . 1 1 56 56 ALA H H 1 8.91 . . . . . . . . . . . 4230 1 597 . 1 1 56 56 ALA HA H 1 3.95 . . . . . . . . . . . 4230 1 598 . 1 1 56 56 ALA HB1 H 1 1.47 . . . . . . . . . . . 4230 1 599 . 1 1 56 56 ALA HB2 H 1 1.47 . . . . . . . . . . . 4230 1 600 . 1 1 56 56 ALA HB3 H 1 1.47 . . . . . . . . . . . 4230 1 601 . 1 1 56 56 ALA C C 13 181.0 . . . . . . . . . . . 4230 1 602 . 1 1 56 56 ALA CA C 13 55.9 . . . . . . . . . . . 4230 1 603 . 1 1 56 56 ALA CB C 13 18.3 . . . . . . . . . . . 4230 1 604 . 1 1 56 56 ALA N N 15 125.3 . . . . . . . . . . . 4230 1 605 . 1 1 57 57 ASN H H 1 7.72 . . . . . . . . . . . 4230 1 606 . 1 1 57 57 ASN HA H 1 4.35 . . . . . . . . . . . 4230 1 607 . 1 1 57 57 ASN HB2 H 1 2.75 . . . . . . . . . . . 4230 1 608 . 1 1 57 57 ASN HB3 H 1 2.69 . . . . . . . . . . . 4230 1 609 . 1 1 57 57 ASN HD21 H 1 7.56 . . . . . . . . . . . 4230 1 610 . 1 1 57 57 ASN HD22 H 1 6.98 . . . . . . . . . . . 4230 1 611 . 1 1 57 57 ASN C C 13 178.1 . . . . . . . . . . . 4230 1 612 . 1 1 57 57 ASN CA C 13 56.3 . . . . . . . . . . . 4230 1 613 . 1 1 57 57 ASN CB C 13 39.0 . . . . . . . . . . . 4230 1 614 . 1 1 57 57 ASN N N 15 116.8 . . . . . . . . . . . 4230 1 615 . 1 1 57 57 ASN ND2 N 15 115.7 . . . . . . . . . . . 4230 1 616 . 1 1 58 58 SER H H 1 7.60 . . . . . . . . . . . 4230 1 617 . 1 1 58 58 SER HA H 1 4.00 . . . . . . . . . . . 4230 1 618 . 1 1 58 58 SER HB2 H 1 3.75 . . . . . . . . . . . 4230 1 619 . 1 1 58 58 SER HB3 H 1 3.52 . . . . . . . . . . . 4230 1 620 . 1 1 58 58 SER C C 13 173.8 . . . . . . . . . . . 4230 1 621 . 1 1 58 58 SER CA C 13 62.2 . . . . . . . . . . . 4230 1 622 . 1 1 58 58 SER CB C 13 63.1 . . . . . . . . . . . 4230 1 623 . 1 1 58 58 SER N N 15 118.6 . . . . . . . . . . . 4230 1 624 . 1 1 59 59 LEU H H 1 7.39 . . . . . . . . . . . 4230 1 625 . 1 1 59 59 LEU HA H 1 4.44 . . . . . . . . . . . 4230 1 626 . 1 1 59 59 LEU HB2 H 1 1.84 . . . . . . . . . . . 4230 1 627 . 1 1 59 59 LEU HB3 H 1 1.67 . . . . . . . . . . . 4230 1 628 . 1 1 59 59 LEU HG H 1 1.84 . . . . . . . . . . . 4230 1 629 . 1 1 59 59 LEU HD11 H 1 0.92 . . . . . . . . . . . 4230 1 630 . 1 1 59 59 LEU HD12 H 1 0.92 . . . . . . . . . . . 4230 1 631 . 1 1 59 59 LEU HD13 H 1 0.92 . . . . . . . . . . . 4230 1 632 . 1 1 59 59 LEU HD21 H 1 0.73 . . . . . . . . . . . 4230 1 633 . 1 1 59 59 LEU HD22 H 1 0.73 . . . . . . . . . . . 4230 1 634 . 1 1 59 59 LEU HD23 H 1 0.73 . . . . . . . . . . . 4230 1 635 . 1 1 59 59 LEU C C 13 177.2 . . . . . . . . . . . 4230 1 636 . 1 1 59 59 LEU CA C 13 54.9 . . . . . . . . . . . 4230 1 637 . 1 1 59 59 LEU CB C 13 41.3 . . . . . . . . . . . 4230 1 638 . 1 1 59 59 LEU CG C 13 27.3 . . . . . . . . . . . 4230 1 639 . 1 1 59 59 LEU CD1 C 13 23.9 . . . . . . . . . . . 4230 1 640 . 1 1 59 59 LEU CD2 C 13 25.7 . . . . . . . . . . . 4230 1 641 . 1 1 59 59 LEU N N 15 119.3 . . . . . . . . . . . 4230 1 642 . 1 1 60 60 LYS H H 1 7.10 . . . . . . . . . . . 4230 1 643 . 1 1 60 60 LYS HA H 1 4.03 . . . . . . . . . . . 4230 1 644 . 1 1 60 60 LYS HB2 H 1 1.82 . . . . . . . . . . . 4230 1 645 . 1 1 60 60 LYS HG2 H 1 1.63 . . . . . . . . . . . 4230 1 646 . 1 1 60 60 LYS HG3 H 1 1.47 . . . . . . . . . . . 4230 1 647 . 1 1 60 60 LYS HD2 H 1 1.71 . . . . . . . . . . . 4230 1 648 . 1 1 60 60 LYS HE2 H 1 2.97 . . . . . . . . . . . 4230 1 649 . 1 1 60 60 LYS C C 13 177.0 . . . . . . . . . . . 4230 1 650 . 1 1 60 60 LYS CA C 13 59.1 . . . . . . . . . . . 4230 1 651 . 1 1 60 60 LYS CB C 13 33.1 . . . . . . . . . . . 4230 1 652 . 1 1 60 60 LYS CG C 13 25.4 . . . . . . . . . . . 4230 1 653 . 1 1 60 60 LYS CD C 13 29.6 . . . . . . . . . . . 4230 1 654 . 1 1 60 60 LYS CE C 13 43.0 . . . . . . . . . . . 4230 1 655 . 1 1 60 60 LYS N N 15 120.6 . . . . . . . . . . . 4230 1 656 . 1 1 61 61 LEU H H 1 7.59 . . . . . . . . . . . 4230 1 657 . 1 1 61 61 LEU HA H 1 4.78 . . . . . . . . . . . 4230 1 658 . 1 1 61 61 LEU HB2 H 1 1.60 . . . . . . . . . . . 4230 1 659 . 1 1 61 61 LEU HB3 H 1 1.30 . . . . . . . . . . . 4230 1 660 . 1 1 61 61 LEU HG H 1 1.48 . . . . . . . . . . . 4230 1 661 . 1 1 61 61 LEU HD11 H 1 0.82 . . . . . . . . . . . 4230 1 662 . 1 1 61 61 LEU HD12 H 1 0.82 . . . . . . . . . . . 4230 1 663 . 1 1 61 61 LEU HD13 H 1 0.82 . . . . . . . . . . . 4230 1 664 . 1 1 61 61 LEU HD21 H 1 0.64 . . . . . . . . . . . 4230 1 665 . 1 1 61 61 LEU HD22 H 1 0.64 . . . . . . . . . . . 4230 1 666 . 1 1 61 61 LEU HD23 H 1 0.64 . . . . . . . . . . . 4230 1 667 . 1 1 61 61 LEU CA C 13 51.9 . . . . . . . . . . . 4230 1 668 . 1 1 61 61 LEU CB C 13 43.0 . . . . . . . . . . . 4230 1 669 . 1 1 61 61 LEU CG C 13 27.3 . . . . . . . . . . . 4230 1 670 . 1 1 61 61 LEU CD1 C 13 23.9 . . . . . . . . . . . 4230 1 671 . 1 1 61 61 LEU CD2 C 13 25.9 . . . . . . . . . . . 4230 1 672 . 1 1 61 61 LEU N N 15 121.1 . . . . . . . . . . . 4230 1 673 . 1 1 62 62 PRO HA H 1 4.47 . . . . . . . . . . . 4230 1 674 . 1 1 62 62 PRO HB2 H 1 2.24 . . . . . . . . . . . 4230 1 675 . 1 1 62 62 PRO HB3 H 1 2.08 . . . . . . . . . . . 4230 1 676 . 1 1 62 62 PRO HG2 H 1 2.24 . . . . . . . . . . . 4230 1 677 . 1 1 62 62 PRO HG3 H 1 2.13 . . . . . . . . . . . 4230 1 678 . 1 1 62 62 PRO HD2 H 1 3.89 . . . . . . . . . . . 4230 1 679 . 1 1 62 62 PRO HD3 H 1 3.70 . . . . . . . . . . . 4230 1 680 . 1 1 62 62 PRO C C 13 176.4 . . . . . . . . . . . 4230 1 681 . 1 1 62 62 PRO CA C 13 63.1 . . . . . . . . . . . 4230 1 682 . 1 1 62 62 PRO CB C 13 31.1 . . . . . . . . . . . 4230 1 683 . 1 1 62 62 PRO CG C 13 28.3 . . . . . . . . . . . 4230 1 684 . 1 1 62 62 PRO CD C 13 50.5 . . . . . . . . . . . 4230 1 685 . 1 1 63 63 LEU H H 1 8.27 . . . . . . . . . . . 4230 1 686 . 1 1 63 63 LEU HA H 1 4.82 . . . . . . . . . . . 4230 1 687 . 1 1 63 63 LEU HB2 H 1 1.68 . . . . . . . . . . . 4230 1 688 . 1 1 63 63 LEU HB3 H 1 1.11 . . . . . . . . . . . 4230 1 689 . 1 1 63 63 LEU HG H 1 1.97 . . . . . . . . . . . 4230 1 690 . 1 1 63 63 LEU HD11 H 1 0.74 . . . . . . . . . . . 4230 1 691 . 1 1 63 63 LEU HD12 H 1 0.74 . . . . . . . . . . . 4230 1 692 . 1 1 63 63 LEU HD13 H 1 0.74 . . . . . . . . . . . 4230 1 693 . 1 1 63 63 LEU HD21 H 1 0.60 . . . . . . . . . . . 4230 1 694 . 1 1 63 63 LEU HD22 H 1 0.60 . . . . . . . . . . . 4230 1 695 . 1 1 63 63 LEU HD23 H 1 0.60 . . . . . . . . . . . 4230 1 696 . 1 1 63 63 LEU C C 13 176.6 . . . . . . . . . . . 4230 1 697 . 1 1 63 63 LEU CA C 13 54.5 . . . . . . . . . . . 4230 1 698 . 1 1 63 63 LEU CB C 13 45.5 . . . . . . . . . . . 4230 1 699 . 1 1 63 63 LEU CG C 13 26.0 . . . . . . . . . . . 4230 1 700 . 1 1 63 63 LEU CD1 C 13 26.0 . . . . . . . . . . . 4230 1 701 . 1 1 63 63 LEU CD2 C 13 23.3 . . . . . . . . . . . 4230 1 702 . 1 1 63 63 LEU N N 15 125.1 . . . . . . . . . . . 4230 1 703 . 1 1 64 64 ALA H H 1 8.64 . . . . . . . . . . . 4230 1 704 . 1 1 64 64 ALA HA H 1 5.07 . . . . . . . . . . . 4230 1 705 . 1 1 64 64 ALA HB1 H 1 1.39 . . . . . . . . . . . 4230 1 706 . 1 1 64 64 ALA HB2 H 1 1.39 . . . . . . . . . . . 4230 1 707 . 1 1 64 64 ALA HB3 H 1 1.39 . . . . . . . . . . . 4230 1 708 . 1 1 64 64 ALA C C 13 177.9 . . . . . . . . . . . 4230 1 709 . 1 1 64 64 ALA CA C 13 51.5 . . . . . . . . . . . 4230 1 710 . 1 1 64 64 ALA CB C 13 20.4 . . . . . . . . . . . 4230 1 711 . 1 1 64 64 ALA N N 15 125.1 . . . . . . . . . . . 4230 1 712 . 1 1 65 65 VAL H H 1 10.04 . . . . . . . . . . . 4230 1 713 . 1 1 65 65 VAL HA H 1 5.41 . . . . . . . . . . . 4230 1 714 . 1 1 65 65 VAL HB H 1 2.04 . . . . . . . . . . . 4230 1 715 . 1 1 65 65 VAL HG11 H 1 1.12 . . . . . . . . . . . 4230 1 716 . 1 1 65 65 VAL HG12 H 1 1.12 . . . . . . . . . . . 4230 1 717 . 1 1 65 65 VAL HG13 H 1 1.12 . . . . . . . . . . . 4230 1 718 . 1 1 65 65 VAL HG21 H 1 0.95 . . . . . . . . . . . 4230 1 719 . 1 1 65 65 VAL HG22 H 1 0.95 . . . . . . . . . . . 4230 1 720 . 1 1 65 65 VAL HG23 H 1 0.95 . . . . . . . . . . . 4230 1 721 . 1 1 65 65 VAL C C 13 175.5 . . . . . . . . . . . 4230 1 722 . 1 1 65 65 VAL CA C 13 61.3 . . . . . . . . . . . 4230 1 723 . 1 1 65 65 VAL CB C 13 34.2 . . . . . . . . . . . 4230 1 724 . 1 1 65 65 VAL CG1 C 13 23.4 . . . . . . . . . . . 4230 1 725 . 1 1 65 65 VAL CG2 C 13 22.8 . . . . . . . . . . . 4230 1 726 . 1 1 65 65 VAL N N 15 130.3 . . . . . . . . . . . 4230 1 727 . 1 1 66 66 GLU H H 1 8.54 . . . . . . . . . . . 4230 1 728 . 1 1 66 66 GLU HA H 1 4.71 . . . . . . . . . . . 4230 1 729 . 1 1 66 66 GLU HB2 H 1 2.00 . . . . . . . . . . . 4230 1 730 . 1 1 66 66 GLU HB3 H 1 1.85 . . . . . . . . . . . 4230 1 731 . 1 1 66 66 GLU HG2 H 1 2.10 . . . . . . . . . . . 4230 1 732 . 1 1 66 66 GLU C C 13 175.6 . . . . . . . . . . . 4230 1 733 . 1 1 66 66 GLU CA C 13 55.3 . . . . . . . . . . . 4230 1 734 . 1 1 66 66 GLU CB C 13 33.7 . . . . . . . . . . . 4230 1 735 . 1 1 66 66 GLU CG C 13 36.2 . . . . . . . . . . . 4230 1 736 . 1 1 66 66 GLU N N 15 127.8 . . . . . . . . . . . 4230 1 737 . 1 1 67 67 LEU H H 1 9.01 . . . . . . . . . . . 4230 1 738 . 1 1 67 67 LEU HA H 1 4.71 . . . . . . . . . . . 4230 1 739 . 1 1 67 67 LEU HB2 H 1 1.78 . . . . . . . . . . . 4230 1 740 . 1 1 67 67 LEU HG H 1 1.78 . . . . . . . . . . . 4230 1 741 . 1 1 67 67 LEU HD11 H 1 0.92 . . . . . . . . . . . 4230 1 742 . 1 1 67 67 LEU HD12 H 1 0.92 . . . . . . . . . . . 4230 1 743 . 1 1 67 67 LEU HD13 H 1 0.92 . . . . . . . . . . . 4230 1 744 . 1 1 67 67 LEU HD21 H 1 0.89 . . . . . . . . . . . 4230 1 745 . 1 1 67 67 LEU HD22 H 1 0.89 . . . . . . . . . . . 4230 1 746 . 1 1 67 67 LEU HD23 H 1 0.89 . . . . . . . . . . . 4230 1 747 . 1 1 67 67 LEU C C 13 178.5 . . . . . . . . . . . 4230 1 748 . 1 1 67 67 LEU CA C 13 56.2 . . . . . . . . . . . 4230 1 749 . 1 1 67 67 LEU CB C 13 43.5 . . . . . . . . . . . 4230 1 750 . 1 1 67 67 LEU CG C 13 28.0 . . . . . . . . . . . 4230 1 751 . 1 1 67 67 LEU CD1 C 13 25.7 . . . . . . . . . . . 4230 1 752 . 1 1 67 67 LEU CD2 C 13 25.6 . . . . . . . . . . . 4230 1 753 . 1 1 67 67 LEU N N 15 126.9 . . . . . . . . . . . 4230 1 754 . 1 1 68 68 THR H H 1 8.43 . . . . . . . . . . . 4230 1 755 . 1 1 68 68 THR HA H 1 4.48 . . . . . . . . . . . 4230 1 756 . 1 1 68 68 THR HB H 1 4.32 . . . . . . . . . . . 4230 1 757 . 1 1 68 68 THR HG21 H 1 1.30 . . . . . . . . . . . 4230 1 758 . 1 1 68 68 THR HG22 H 1 1.30 . . . . . . . . . . . 4230 1 759 . 1 1 68 68 THR HG23 H 1 1.30 . . . . . . . . . . . 4230 1 760 . 1 1 68 68 THR C C 13 174.7 . . . . . . . . . . . 4230 1 761 . 1 1 68 68 THR CA C 13 61.7 . . . . . . . . . . . 4230 1 762 . 1 1 68 68 THR CB C 13 69.5 . . . . . . . . . . . 4230 1 763 . 1 1 68 68 THR CG2 C 13 23.5 . . . . . . . . . . . 4230 1 764 . 1 1 68 68 THR N N 15 114.0 . . . . . . . . . . . 4230 1 765 . 1 1 69 69 GLN H H 1 7.55 . . . . . . . . . . . 4230 1 766 . 1 1 69 69 GLN HA H 1 4.51 . . . . . . . . . . . 4230 1 767 . 1 1 69 69 GLN HB2 H 1 2.26 . . . . . . . . . . . 4230 1 768 . 1 1 69 69 GLN HB3 H 1 1.85 . . . . . . . . . . . 4230 1 769 . 1 1 69 69 GLN HG2 H 1 2.65 . . . . . . . . . . . 4230 1 770 . 1 1 69 69 GLN HG3 H 1 2.57 . . . . . . . . . . . 4230 1 771 . 1 1 69 69 GLN HE21 H 1 7.24 . . . . . . . . . . . 4230 1 772 . 1 1 69 69 GLN HE22 H 1 6.75 . . . . . . . . . . . 4230 1 773 . 1 1 69 69 GLN C C 13 176.7 . . . . . . . . . . . 4230 1 774 . 1 1 69 69 GLN CA C 13 54.8 . . . . . . . . . . . 4230 1 775 . 1 1 69 69 GLN CB C 13 36.8 . . . . . . . . . . . 4230 1 776 . 1 1 69 69 GLN CG C 13 35.4 . . . . . . . . . . . 4230 1 777 . 1 1 69 69 GLN N N 15 119.2 . . . . . . . . . . . 4230 1 778 . 1 1 69 69 GLN NE2 N 15 108.3 . . . . . . . . . . . 4230 1 779 . 1 1 70 70 GLU H H 1 8.69 . . . . . . . . . . . 4230 1 780 . 1 1 70 70 GLU HA H 1 4.49 . . . . . . . . . . . 4230 1 781 . 1 1 70 70 GLU HB2 H 1 2.38 . . . . . . . . . . . 4230 1 782 . 1 1 70 70 GLU HB3 H 1 1.77 . . . . . . . . . . . 4230 1 783 . 1 1 70 70 GLU HG2 H 1 2.18 . . . . . . . . . . . 4230 1 784 . 1 1 70 70 GLU HG3 H 1 1.76 . . . . . . . . . . . 4230 1 785 . 1 1 70 70 GLU C C 13 177.2 . . . . . . . . . . . 4230 1 786 . 1 1 70 70 GLU CA C 13 55.6 . . . . . . . . . . . 4230 1 787 . 1 1 70 70 GLU CB C 13 31.2 . . . . . . . . . . . 4230 1 788 . 1 1 70 70 GLU CG C 13 35.3 . . . . . . . . . . . 4230 1 789 . 1 1 70 70 GLU N N 15 121.3 . . . . . . . . . . . 4230 1 790 . 1 1 71 71 VAL H H 1 9.33 . . . . . . . . . . . 4230 1 791 . 1 1 71 71 VAL HA H 1 3.93 . . . . . . . . . . . 4230 1 792 . 1 1 71 71 VAL HB H 1 2.06 . . . . . . . . . . . 4230 1 793 . 1 1 71 71 VAL HG11 H 1 1.06 . . . . . . . . . . . 4230 1 794 . 1 1 71 71 VAL HG12 H 1 1.06 . . . . . . . . . . . 4230 1 795 . 1 1 71 71 VAL HG13 H 1 1.06 . . . . . . . . . . . 4230 1 796 . 1 1 71 71 VAL HG21 H 1 0.89 . . . . . . . . . . . 4230 1 797 . 1 1 71 71 VAL HG22 H 1 0.89 . . . . . . . . . . . 4230 1 798 . 1 1 71 71 VAL HG23 H 1 0.89 . . . . . . . . . . . 4230 1 799 . 1 1 71 71 VAL C C 13 177.1 . . . . . . . . . . . 4230 1 800 . 1 1 71 71 VAL CA C 13 64.5 . . . . . . . . . . . 4230 1 801 . 1 1 71 71 VAL CB C 13 32.9 . . . . . . . . . . . 4230 1 802 . 1 1 71 71 VAL CG1 C 13 23.8 . . . . . . . . . . . 4230 1 803 . 1 1 71 71 VAL CG2 C 13 22.6 . . . . . . . . . . . 4230 1 804 . 1 1 71 71 VAL N N 15 129.7 . . . . . . . . . . . 4230 1 805 . 1 1 72 72 ARG H H 1 8.69 . . . . . . . . . . . 4230 1 806 . 1 1 72 72 ARG HA H 1 5.16 . . . . . . . . . . . 4230 1 807 . 1 1 72 72 ARG C C 13 174.4 . . . . . . . . . . . 4230 1 808 . 1 1 72 72 ARG CA C 13 56.2 . . . . . . . . . . . 4230 1 809 . 1 1 72 72 ARG N N 15 132.8 . . . . . . . . . . . 4230 1 810 . 1 1 73 73 ALA H H 1 7.59 . . . . . . . . . . . 4230 1 811 . 1 1 73 73 ALA HA H 1 5.42 . . . . . . . . . . . 4230 1 812 . 1 1 73 73 ALA HB1 H 1 1.24 . . . . . . . . . . . 4230 1 813 . 1 1 73 73 ALA HB2 H 1 1.24 . . . . . . . . . . . 4230 1 814 . 1 1 73 73 ALA HB3 H 1 1.24 . . . . . . . . . . . 4230 1 815 . 1 1 73 73 ALA C C 13 174.7 . . . . . . . . . . . 4230 1 816 . 1 1 73 73 ALA CA C 13 51.5 . . . . . . . . . . . 4230 1 817 . 1 1 73 73 ALA CB C 13 21.7 . . . . . . . . . . . 4230 1 818 . 1 1 73 73 ALA N N 15 126.7 . . . . . . . . . . . 4230 1 819 . 1 1 74 74 VAL H H 1 9.07 . . . . . . . . . . . 4230 1 820 . 1 1 74 74 VAL HA H 1 4.19 . . . . . . . . . . . 4230 1 821 . 1 1 74 74 VAL HB H 1 1.98 . . . . . . . . . . . 4230 1 822 . 1 1 74 74 VAL HG11 H 1 1.03 . . . . . . . . . . . 4230 1 823 . 1 1 74 74 VAL HG12 H 1 1.03 . . . . . . . . . . . 4230 1 824 . 1 1 74 74 VAL HG13 H 1 1.03 . . . . . . . . . . . 4230 1 825 . 1 1 74 74 VAL HG21 H 1 0.70 . . . . . . . . . . . 4230 1 826 . 1 1 74 74 VAL HG22 H 1 0.70 . . . . . . . . . . . 4230 1 827 . 1 1 74 74 VAL HG23 H 1 0.70 . . . . . . . . . . . 4230 1 828 . 1 1 74 74 VAL C C 13 171.7 . . . . . . . . . . . 4230 1 829 . 1 1 74 74 VAL CA C 13 60.9 . . . . . . . . . . . 4230 1 830 . 1 1 74 74 VAL CB C 13 33.2 . . . . . . . . . . . 4230 1 831 . 1 1 74 74 VAL CG1 C 13 22.1 . . . . . . . . . . . 4230 1 832 . 1 1 74 74 VAL CG2 C 13 18.4 . . . . . . . . . . . 4230 1 833 . 1 1 74 74 VAL N N 15 124.4 . . . . . . . . . . . 4230 1 834 . 1 1 75 75 ALA H H 1 8.64 . . . . . . . . . . . 4230 1 835 . 1 1 75 75 ALA HA H 1 3.90 . . . . . . . . . . . 4230 1 836 . 1 1 75 75 ALA HB1 H 1 1.45 . . . . . . . . . . . 4230 1 837 . 1 1 75 75 ALA HB2 H 1 1.45 . . . . . . . . . . . 4230 1 838 . 1 1 75 75 ALA HB3 H 1 1.45 . . . . . . . . . . . 4230 1 839 . 1 1 75 75 ALA CA C 13 54.3 . . . . . . . . . . . 4230 1 840 . 1 1 75 75 ALA CB C 13 18.0 . . . . . . . . . . . 4230 1 841 . 1 1 75 75 ALA N N 15 130.2 . . . . . . . . . . . 4230 1 842 . 1 1 76 76 ASN H H 1 8.26 . . . . . . . . . . . 4230 1 843 . 1 1 76 76 ASN HA H 1 3.97 . . . . . . . . . . . 4230 1 844 . 1 1 76 76 ASN HB2 H 1 3.27 . . . . . . . . . . . 4230 1 845 . 1 1 76 76 ASN HB3 H 1 3.11 . . . . . . . . . . . 4230 1 846 . 1 1 76 76 ASN HD21 H 1 7.53 . . . . . . . . . . . 4230 1 847 . 1 1 76 76 ASN HD22 H 1 6.94 . . . . . . . . . . . 4230 1 848 . 1 1 76 76 ASN C C 13 174.1 . . . . . . . . . . . 4230 1 849 . 1 1 76 76 ASN CA C 13 59.2 . . . . . . . . . . . 4230 1 850 . 1 1 76 76 ASN CB C 13 39.5 . . . . . . . . . . . 4230 1 851 . 1 1 76 76 ASN N N 15 116.1 . . . . . . . . . . . 4230 1 852 . 1 1 76 76 ASN ND2 N 15 116.5 . . . . . . . . . . . 4230 1 853 . 1 1 77 77 GLU H H 1 8.83 . . . . . . . . . . . 4230 1 854 . 1 1 77 77 GLU HA H 1 5.60 . . . . . . . . . . . 4230 1 855 . 1 1 77 77 GLU HB2 H 1 2.24 . . . . . . . . . . . 4230 1 856 . 1 1 77 77 GLU HB3 H 1 2.08 . . . . . . . . . . . 4230 1 857 . 1 1 77 77 GLU HG2 H 1 2.44 . . . . . . . . . . . 4230 1 858 . 1 1 77 77 GLU HG3 H 1 2.27 . . . . . . . . . . . 4230 1 859 . 1 1 77 77 GLU C C 13 173.6 . . . . . . . . . . . 4230 1 860 . 1 1 77 77 GLU CA C 13 55.9 . . . . . . . . . . . 4230 1 861 . 1 1 77 77 GLU CB C 13 36.0 . . . . . . . . . . . 4230 1 862 . 1 1 77 77 GLU CG C 13 37.4 . . . . . . . . . . . 4230 1 863 . 1 1 77 77 GLU N N 15 122.1 . . . . . . . . . . . 4230 1 864 . 1 1 78 78 ALA H H 1 9.21 . . . . . . . . . . . 4230 1 865 . 1 1 78 78 ALA HA H 1 5.77 . . . . . . . . . . . 4230 1 866 . 1 1 78 78 ALA HB1 H 1 1.37 . . . . . . . . . . . 4230 1 867 . 1 1 78 78 ALA HB2 H 1 1.37 . . . . . . . . . . . 4230 1 868 . 1 1 78 78 ALA HB3 H 1 1.37 . . . . . . . . . . . 4230 1 869 . 1 1 78 78 ALA C C 13 176.2 . . . . . . . . . . . 4230 1 870 . 1 1 78 78 ALA CA C 13 50.7 . . . . . . . . . . . 4230 1 871 . 1 1 78 78 ALA CB C 13 23.6 . . . . . . . . . . . 4230 1 872 . 1 1 78 78 ALA N N 15 119.9 . . . . . . . . . . . 4230 1 873 . 1 1 79 79 ALA H H 1 9.36 . . . . . . . . . . . 4230 1 874 . 1 1 79 79 ALA HA H 1 5.82 . . . . . . . . . . . 4230 1 875 . 1 1 79 79 ALA HB1 H 1 1.29 . . . . . . . . . . . 4230 1 876 . 1 1 79 79 ALA HB2 H 1 1.29 . . . . . . . . . . . 4230 1 877 . 1 1 79 79 ALA HB3 H 1 1.29 . . . . . . . . . . . 4230 1 878 . 1 1 79 79 ALA C C 13 176.0 . . . . . . . . . . . 4230 1 879 . 1 1 79 79 ALA CA C 13 50.8 . . . . . . . . . . . 4230 1 880 . 1 1 79 79 ALA CB C 13 23.5 . . . . . . . . . . . 4230 1 881 . 1 1 79 79 ALA N N 15 123.4 . . . . . . . . . . . 4230 1 882 . 1 1 80 80 PHE H H 1 8.36 . . . . . . . . . . . 4230 1 883 . 1 1 80 80 PHE HA H 1 5.11 . . . . . . . . . . . 4230 1 884 . 1 1 80 80 PHE HB2 H 1 3.03 . . . . . . . . . . . 4230 1 885 . 1 1 80 80 PHE HB3 H 1 2.96 . . . . . . . . . . . 4230 1 886 . 1 1 80 80 PHE HD1 H 1 6.39 . . . . . . . . . . . 4230 1 887 . 1 1 80 80 PHE HE1 H 1 5.54 . . . . . . . . . . . 4230 1 888 . 1 1 80 80 PHE HZ H 1 6.55 . . . . . . . . . . . 4230 1 889 . 1 1 80 80 PHE C C 13 171.3 . . . . . . . . . . . 4230 1 890 . 1 1 80 80 PHE CA C 13 55.5 . . . . . . . . . . . 4230 1 891 . 1 1 80 80 PHE CB C 13 41.1 . . . . . . . . . . . 4230 1 892 . 1 1 80 80 PHE N N 15 116.6 . . . . . . . . . . . 4230 1 893 . 1 1 81 81 ALA H H 1 9.55 . . . . . . . . . . . 4230 1 894 . 1 1 81 81 ALA HA H 1 5.01 . . . . . . . . . . . 4230 1 895 . 1 1 81 81 ALA HB1 H 1 1.40 . . . . . . . . . . . 4230 1 896 . 1 1 81 81 ALA HB2 H 1 1.40 . . . . . . . . . . . 4230 1 897 . 1 1 81 81 ALA HB3 H 1 1.40 . . . . . . . . . . . 4230 1 898 . 1 1 81 81 ALA C C 13 176.5 . . . . . . . . . . . 4230 1 899 . 1 1 81 81 ALA CA C 13 51.2 . . . . . . . . . . . 4230 1 900 . 1 1 81 81 ALA CB C 13 21.9 . . . . . . . . . . . 4230 1 901 . 1 1 81 81 ALA N N 15 128.5 . . . . . . . . . . . 4230 1 902 . 1 1 82 82 PHE H H 1 7.66 . . . . . . . . . . . 4230 1 903 . 1 1 82 82 PHE HA H 1 5.49 . . . . . . . . . . . 4230 1 904 . 1 1 82 82 PHE HB2 H 1 3.53 . . . . . . . . . . . 4230 1 905 . 1 1 82 82 PHE HB3 H 1 3.25 . . . . . . . . . . . 4230 1 906 . 1 1 82 82 PHE HD1 H 1 7.05 . . . . . . . . . . . 4230 1 907 . 1 1 82 82 PHE HE1 H 1 6.71 . . . . . . . . . . . 4230 1 908 . 1 1 82 82 PHE HZ H 1 7.19 . . . . . . . . . . . 4230 1 909 . 1 1 82 82 PHE C C 13 174.3 . . . . . . . . . . . 4230 1 910 . 1 1 82 82 PHE CA C 13 56.1 . . . . . . . . . . . 4230 1 911 . 1 1 82 82 PHE CB C 13 40.7 . . . . . . . . . . . 4230 1 912 . 1 1 82 82 PHE N N 15 118.1 . . . . . . . . . . . 4230 1 913 . 1 1 83 83 THR H H 1 9.00 . . . . . . . . . . . 4230 1 914 . 1 1 83 83 THR HA H 1 5.21 . . . . . . . . . . . 4230 1 915 . 1 1 83 83 THR HB H 1 4.05 . . . . . . . . . . . 4230 1 916 . 1 1 83 83 THR HG21 H 1 1.09 . . . . . . . . . . . 4230 1 917 . 1 1 83 83 THR HG22 H 1 1.09 . . . . . . . . . . . 4230 1 918 . 1 1 83 83 THR HG23 H 1 1.09 . . . . . . . . . . . 4230 1 919 . 1 1 83 83 THR C C 13 174.3 . . . . . . . . . . . 4230 1 920 . 1 1 83 83 THR CA C 13 60.0 . . . . . . . . . . . 4230 1 921 . 1 1 83 83 THR CB C 13 72.4 . . . . . . . . . . . 4230 1 922 . 1 1 83 83 THR CG2 C 13 22.5 . . . . . . . . . . . 4230 1 923 . 1 1 83 83 THR N N 15 110.5 . . . . . . . . . . . 4230 1 924 . 1 1 84 84 VAL H H 1 9.07 . . . . . . . . . . . 4230 1 925 . 1 1 84 84 VAL HA H 1 4.84 . . . . . . . . . . . 4230 1 926 . 1 1 84 84 VAL HB H 1 2.04 . . . . . . . . . . . 4230 1 927 . 1 1 84 84 VAL HG11 H 1 1.04 . . . . . . . . . . . 4230 1 928 . 1 1 84 84 VAL HG12 H 1 1.04 . . . . . . . . . . . 4230 1 929 . 1 1 84 84 VAL HG13 H 1 1.04 . . . . . . . . . . . 4230 1 930 . 1 1 84 84 VAL HG21 H 1 0.96 . . . . . . . . . . . 4230 1 931 . 1 1 84 84 VAL HG22 H 1 0.96 . . . . . . . . . . . 4230 1 932 . 1 1 84 84 VAL HG23 H 1 0.96 . . . . . . . . . . . 4230 1 933 . 1 1 84 84 VAL C C 13 174.5 . . . . . . . . . . . 4230 1 934 . 1 1 84 84 VAL CA C 13 61.3 . . . . . . . . . . . 4230 1 935 . 1 1 84 84 VAL CB C 13 34.8 . . . . . . . . . . . 4230 1 936 . 1 1 84 84 VAL CG1 C 13 23.2 . . . . . . . . . . . 4230 1 937 . 1 1 84 84 VAL CG2 C 13 22.7 . . . . . . . . . . . 4230 1 938 . 1 1 84 84 VAL N N 15 122.6 . . . . . . . . . . . 4230 1 939 . 1 1 85 85 SER H H 1 9.38 . . . . . . . . . . . 4230 1 940 . 1 1 85 85 SER HA H 1 5.86 . . . . . . . . . . . 4230 1 941 . 1 1 85 85 SER HB2 H 1 3.83 . . . . . . . . . . . 4230 1 942 . 1 1 85 85 SER C C 13 173.9 . . . . . . . . . . . 4230 1 943 . 1 1 85 85 SER CA C 13 57.0 . . . . . . . . . . . 4230 1 944 . 1 1 85 85 SER CB C 13 66.0 . . . . . . . . . . . 4230 1 945 . 1 1 85 85 SER N N 15 123.9 . . . . . . . . . . . 4230 1 946 . 1 1 86 86 PHE H H 1 8.35 . . . . . . . . . . . 4230 1 947 . 1 1 86 86 PHE HA H 1 5.04 . . . . . . . . . . . 4230 1 948 . 1 1 86 86 PHE HB2 H 1 3.38 . . . . . . . . . . . 4230 1 949 . 1 1 86 86 PHE HB3 H 1 2.91 . . . . . . . . . . . 4230 1 950 . 1 1 86 86 PHE HD1 H 1 6.83 . . . . . . . . . . . 4230 1 951 . 1 1 86 86 PHE HE1 H 1 7.01 . . . . . . . . . . . 4230 1 952 . 1 1 86 86 PHE HZ H 1 1.09 . . . . . . . . . . . 4230 1 953 . 1 1 86 86 PHE C C 13 172.8 . . . . . . . . . . . 4230 1 954 . 1 1 86 86 PHE CA C 13 56.6 . . . . . . . . . . . 4230 1 955 . 1 1 86 86 PHE CB C 13 40.7 . . . . . . . . . . . 4230 1 956 . 1 1 86 86 PHE N N 15 120.9 . . . . . . . . . . . 4230 1 957 . 1 1 87 87 GLU H H 1 8.74 . . . . . . . . . . . 4230 1 958 . 1 1 87 87 GLU HA H 1 5.02 . . . . . . . . . . . 4230 1 959 . 1 1 87 87 GLU HB2 H 1 1.92 . . . . . . . . . . . 4230 1 960 . 1 1 87 87 GLU HB3 H 1 1.85 . . . . . . . . . . . 4230 1 961 . 1 1 87 87 GLU HG2 H 1 2.02 . . . . . . . . . . . 4230 1 962 . 1 1 87 87 GLU HG3 H 1 1.94 . . . . . . . . . . . 4230 1 963 . 1 1 87 87 GLU C C 13 175.3 . . . . . . . . . . . 4230 1 964 . 1 1 87 87 GLU CA C 13 55.3 . . . . . . . . . . . 4230 1 965 . 1 1 87 87 GLU CB C 13 32.7 . . . . . . . . . . . 4230 1 966 . 1 1 87 87 GLU CG C 13 36.9 . . . . . . . . . . . 4230 1 967 . 1 1 87 87 GLU N N 15 122.6 . . . . . . . . . . . 4230 1 968 . 1 1 88 88 PHE H H 1 8.55 . . . . . . . . . . . 4230 1 969 . 1 1 88 88 PHE HA H 1 4.90 . . . . . . . . . . . 4230 1 970 . 1 1 88 88 PHE HB2 H 1 3.21 . . . . . . . . . . . 4230 1 971 . 1 1 88 88 PHE HB3 H 1 3.09 . . . . . . . . . . . 4230 1 972 . 1 1 88 88 PHE HD1 H 1 7.33 . . . . . . . . . . . 4230 1 973 . 1 1 88 88 PHE HE1 H 1 7.38 . . . . . . . . . . . 4230 1 974 . 1 1 88 88 PHE CA C 13 57.8 . . . . . . . . . . . 4230 1 975 . 1 1 88 88 PHE CB C 13 42.3 . . . . . . . . . . . 4230 1 976 . 1 1 88 88 PHE N N 15 125.9 . . . . . . . . . . . 4230 1 977 . 1 1 89 89 GLN H H 1 9.10 . . . . . . . . . . . 4230 1 978 . 1 1 89 89 GLN HA H 1 3.61 . . . . . . . . . . . 4230 1 979 . 1 1 89 89 GLN HB2 H 1 2.01 . . . . . . . . . . . 4230 1 980 . 1 1 89 89 GLN HB3 H 1 1.68 . . . . . . . . . . . 4230 1 981 . 1 1 89 89 GLN HG2 H 1 1.66 . . . . . . . . . . . 4230 1 982 . 1 1 89 89 GLN HG3 H 1 1.29 . . . . . . . . . . . 4230 1 983 . 1 1 89 89 GLN HE21 H 1 7.00 . . . . . . . . . . . 4230 1 984 . 1 1 89 89 GLN HE22 H 1 6.71 . . . . . . . . . . . 4230 1 985 . 1 1 89 89 GLN C C 13 176.1 . . . . . . . . . . . 4230 1 986 . 1 1 89 89 GLN CA C 13 56.9 . . . . . . . . . . . 4230 1 987 . 1 1 89 89 GLN CB C 13 26.6 . . . . . . . . . . . 4230 1 988 . 1 1 89 89 GLN CG C 13 33.9 . . . . . . . . . . . 4230 1 989 . 1 1 89 89 GLN N N 15 128.0 . . . . . . . . . . . 4230 1 990 . 1 1 89 89 GLN NE2 N 15 113.0 . . . . . . . . . . . 4230 1 991 . 1 1 90 90 GLY H H 1 8.60 . . . . . . . . . . . 4230 1 992 . 1 1 90 90 GLY HA2 H 1 4.09 . . . . . . . . . . . 4230 1 993 . 1 1 90 90 GLY HA3 H 1 3.62 . . . . . . . . . . . 4230 1 994 . 1 1 90 90 GLY C C 13 174.1 . . . . . . . . . . . 4230 1 995 . 1 1 90 90 GLY CA C 13 45.8 . . . . . . . . . . . 4230 1 996 . 1 1 90 90 GLY N N 15 105.4 . . . . . . . . . . . 4230 1 997 . 1 1 91 91 ARG H H 1 7.76 . . . . . . . . . . . 4230 1 998 . 1 1 91 91 ARG HA H 1 4.68 . . . . . . . . . . . 4230 1 999 . 1 1 91 91 ARG HB2 H 1 1.86 . . . . . . . . . . . 4230 1 1000 . 1 1 91 91 ARG HG2 H 1 1.69 . . . . . . . . . . . 4230 1 1001 . 1 1 91 91 ARG HG3 H 1 1.56 . . . . . . . . . . . 4230 1 1002 . 1 1 91 91 ARG HD2 H 1 3.22 . . . . . . . . . . . 4230 1 1003 . 1 1 91 91 ARG C C 13 176.0 . . . . . . . . . . . 4230 1 1004 . 1 1 91 91 ARG CA C 13 54.9 . . . . . . . . . . . 4230 1 1005 . 1 1 91 91 ARG CB C 13 32.7 . . . . . . . . . . . 4230 1 1006 . 1 1 91 91 ARG CG C 13 27.3 . . . . . . . . . . . 4230 1 1007 . 1 1 91 91 ARG CD C 13 43.9 . . . . . . . . . . . 4230 1 1008 . 1 1 91 91 ARG N N 15 121.8 . . . . . . . . . . . 4230 1 1009 . 1 1 92 92 LYS H H 1 8.87 . . . . . . . . . . . 4230 1 1010 . 1 1 92 92 LYS HA H 1 4.62 . . . . . . . . . . . 4230 1 1011 . 1 1 92 92 LYS HB2 H 1 1.73 . . . . . . . . . . . 4230 1 1012 . 1 1 92 92 LYS HB3 H 1 1.67 . . . . . . . . . . . 4230 1 1013 . 1 1 92 92 LYS HG2 H 1 1.54 . . . . . . . . . . . 4230 1 1014 . 1 1 92 92 LYS HD2 H 1 1.35 . . . . . . . . . . . 4230 1 1015 . 1 1 92 92 LYS HD3 H 1 1.18 . . . . . . . . . . . 4230 1 1016 . 1 1 92 92 LYS HE2 H 1 2.86 . . . . . . . . . . . 4230 1 1017 . 1 1 92 92 LYS C C 13 176.2 . . . . . . . . . . . 4230 1 1018 . 1 1 92 92 LYS CA C 13 57.0 . . . . . . . . . . . 4230 1 1019 . 1 1 92 92 LYS CB C 13 33.6 . . . . . . . . . . . 4230 1 1020 . 1 1 92 92 LYS CG C 13 29.4 . . . . . . . . . . . 4230 1 1021 . 1 1 92 92 LYS CD C 13 25.4 . . . . . . . . . . . 4230 1 1022 . 1 1 92 92 LYS CE C 13 42.3 . . . . . . . . . . . 4230 1 1023 . 1 1 92 92 LYS N N 15 129.6 . . . . . . . . . . . 4230 1 1024 . 1 1 93 93 THR H H 1 8.67 . . . . . . . . . . . 4230 1 1025 . 1 1 93 93 THR HA H 1 4.60 . . . . . . . . . . . 4230 1 1026 . 1 1 93 93 THR HB H 1 2.70 . . . . . . . . . . . 4230 1 1027 . 1 1 93 93 THR HG21 H 1 0.88 . . . . . . . . . . . 4230 1 1028 . 1 1 93 93 THR HG22 H 1 0.88 . . . . . . . . . . . 4230 1 1029 . 1 1 93 93 THR HG23 H 1 0.88 . . . . . . . . . . . 4230 1 1030 . 1 1 93 93 THR C C 13 171.9 . . . . . . . . . . . 4230 1 1031 . 1 1 93 93 THR CA C 13 62.7 . . . . . . . . . . . 4230 1 1032 . 1 1 93 93 THR CB C 13 71.3 . . . . . . . . . . . 4230 1 1033 . 1 1 93 93 THR CG2 C 13 22.3 . . . . . . . . . . . 4230 1 1034 . 1 1 93 93 THR N N 15 126.4 . . . . . . . . . . . 4230 1 1035 . 1 1 94 94 VAL H H 1 8.53 . . . . . . . . . . . 4230 1 1036 . 1 1 94 94 VAL HA H 1 4.80 . . . . . . . . . . . 4230 1 1037 . 1 1 94 94 VAL HB H 1 1.89 . . . . . . . . . . . 4230 1 1038 . 1 1 94 94 VAL HG11 H 1 0.88 . . . . . . . . . . . 4230 1 1039 . 1 1 94 94 VAL HG12 H 1 0.88 . . . . . . . . . . . 4230 1 1040 . 1 1 94 94 VAL HG13 H 1 0.88 . . . . . . . . . . . 4230 1 1041 . 1 1 94 94 VAL HG21 H 1 0.85 . . . . . . . . . . . 4230 1 1042 . 1 1 94 94 VAL HG22 H 1 0.85 . . . . . . . . . . . 4230 1 1043 . 1 1 94 94 VAL HG23 H 1 0.85 . . . . . . . . . . . 4230 1 1044 . 1 1 94 94 VAL C C 13 175.0 . . . . . . . . . . . 4230 1 1045 . 1 1 94 94 VAL CA C 13 61.3 . . . . . . . . . . . 4230 1 1046 . 1 1 94 94 VAL CB C 13 35.5 . . . . . . . . . . . 4230 1 1047 . 1 1 94 94 VAL CG1 C 13 21.1 . . . . . . . . . . . 4230 1 1048 . 1 1 94 94 VAL CG2 C 13 21.0 . . . . . . . . . . . 4230 1 1049 . 1 1 94 94 VAL N N 15 127.1 . . . . . . . . . . . 4230 1 1050 . 1 1 95 95 VAL H H 1 9.41 . . . . . . . . . . . 4230 1 1051 . 1 1 95 95 VAL HA H 1 4.92 . . . . . . . . . . . 4230 1 1052 . 1 1 95 95 VAL HB H 1 1.69 . . . . . . . . . . . 4230 1 1053 . 1 1 95 95 VAL HG11 H 1 0.93 . . . . . . . . . . . 4230 1 1054 . 1 1 95 95 VAL HG12 H 1 0.93 . . . . . . . . . . . 4230 1 1055 . 1 1 95 95 VAL HG13 H 1 0.93 . . . . . . . . . . . 4230 1 1056 . 1 1 95 95 VAL HG21 H 1 0.29 . . . . . . . . . . . 4230 1 1057 . 1 1 95 95 VAL HG22 H 1 0.29 . . . . . . . . . . . 4230 1 1058 . 1 1 95 95 VAL HG23 H 1 0.29 . . . . . . . . . . . 4230 1 1059 . 1 1 95 95 VAL C C 13 174.8 . . . . . . . . . . . 4230 1 1060 . 1 1 95 95 VAL CA C 13 60.7 . . . . . . . . . . . 4230 1 1061 . 1 1 95 95 VAL CB C 13 34.1 . . . . . . . . . . . 4230 1 1062 . 1 1 95 95 VAL CG1 C 13 22.4 . . . . . . . . . . . 4230 1 1063 . 1 1 95 95 VAL CG2 C 13 21.4 . . . . . . . . . . . 4230 1 1064 . 1 1 95 95 VAL N N 15 129.4 . . . . . . . . . . . 4230 1 1065 . 1 1 96 96 ALA H H 1 8.42 . . . . . . . . . . . 4230 1 1066 . 1 1 96 96 ALA HA H 1 5.50 . . . . . . . . . . . 4230 1 1067 . 1 1 96 96 ALA HB1 H 1 1.36 . . . . . . . . . . . 4230 1 1068 . 1 1 96 96 ALA HB2 H 1 1.36 . . . . . . . . . . . 4230 1 1069 . 1 1 96 96 ALA HB3 H 1 1.36 . . . . . . . . . . . 4230 1 1070 . 1 1 96 96 ALA CA C 13 48.5 . . . . . . . . . . . 4230 1 1071 . 1 1 96 96 ALA CB C 13 19.9 . . . . . . . . . . . 4230 1 1072 . 1 1 96 96 ALA N N 15 132.7 . . . . . . . . . . . 4230 1 1073 . 1 1 97 97 PRO HA H 1 5.08 . . . . . . . . . . . 4230 1 1074 . 1 1 97 97 PRO HB2 H 1 2.12 . . . . . . . . . . . 4230 1 1075 . 1 1 97 97 PRO HB3 H 1 2.01 . . . . . . . . . . . 4230 1 1076 . 1 1 97 97 PRO HD2 H 1 3.17 . . . . . . . . . . . 4230 1 1077 . 1 1 97 97 PRO HD3 H 1 3.36 . . . . . . . . . . . 4230 1 1078 . 1 1 97 97 PRO C C 13 177.4 . . . . . . . . . . . 4230 1 1079 . 1 1 97 97 PRO CA C 13 60.8 . . . . . . . . . . . 4230 1 1080 . 1 1 97 97 PRO CB C 13 32.5 . . . . . . . . . . . 4230 1 1081 . 1 1 98 98 ILE H H 1 7.98 . . . . . . . . . . . 4230 1 1082 . 1 1 98 98 ILE HA H 1 4.84 . . . . . . . . . . . 4230 1 1083 . 1 1 98 98 ILE HB H 1 1.43 . . . . . . . . . . . 4230 1 1084 . 1 1 98 98 ILE HG12 H 1 1.62 . . . . . . . . . . . 4230 1 1085 . 1 1 98 98 ILE HG13 H 1 0.92 . . . . . . . . . . . 4230 1 1086 . 1 1 98 98 ILE HG21 H 1 0.82 . . . . . . . . . . . 4230 1 1087 . 1 1 98 98 ILE HG22 H 1 0.82 . . . . . . . . . . . 4230 1 1088 . 1 1 98 98 ILE HG23 H 1 0.82 . . . . . . . . . . . 4230 1 1089 . 1 1 98 98 ILE HD11 H 1 0.67 . . . . . . . . . . . 4230 1 1090 . 1 1 98 98 ILE HD12 H 1 0.67 . . . . . . . . . . . 4230 1 1091 . 1 1 98 98 ILE HD13 H 1 0.67 . . . . . . . . . . . 4230 1 1092 . 1 1 98 98 ILE C C 13 175.8 . . . . . . . . . . . 4230 1 1093 . 1 1 98 98 ILE CA C 13 62.1 . . . . . . . . . . . 4230 1 1094 . 1 1 98 98 ILE CB C 13 42.7 . . . . . . . . . . . 4230 1 1095 . 1 1 98 98 ILE CG1 C 13 29.4 . . . . . . . . . . . 4230 1 1096 . 1 1 98 98 ILE CG2 C 13 14.2 . . . . . . . . . . . 4230 1 1097 . 1 1 98 98 ILE CD1 C 13 16.7 . . . . . . . . . . . 4230 1 1098 . 1 1 98 98 ILE N N 15 119.6 . . . . . . . . . . . 4230 1 1099 . 1 1 99 99 ASH H H 1 8.26 . . . . . . . . . . . 4230 1 1100 . 1 1 99 99 ASH HA H 1 5.79 . . . . . . . . . . . 4230 1 1101 . 1 1 99 99 ASH HB2 H 1 1.92 . . . . . . . . . . . 4230 1 1102 . 1 1 99 99 ASH HB3 H 1 1.32 . . . . . . . . . . . 4230 1 1103 . 1 1 99 99 ASH C C 13 175.0 . . . . . . . . . . . 4230 1 1104 . 1 1 99 99 ASH CA C 13 50.4 . . . . . . . . . . . 4230 1 1105 . 1 1 99 99 ASH CB C 13 40.3 . . . . . . . . . . . 4230 1 1106 . 1 1 99 99 ASH N N 15 125.7 . . . . . . . . . . . 4230 1 1107 . 1 1 100 100 HIS H H 1 8.76 . . . . . . . . . . . 4230 1 1108 . 1 1 100 100 HIS HA H 1 5.40 . . . . . . . . . . . 4230 1 1109 . 1 1 100 100 HIS HB2 H 1 3.03 . . . . . . . . . . . 4230 1 1110 . 1 1 100 100 HIS HB3 H 1 2.65 . . . . . . . . . . . 4230 1 1111 . 1 1 100 100 HIS HD1 H 1 6.80 . . . . . . . . . . . 4230 1 1112 . 1 1 100 100 HIS C C 13 175.3 . . . . . . . . . . . 4230 1 1113 . 1 1 100 100 HIS CA C 13 54.4 . . . . . . . . . . . 4230 1 1114 . 1 1 100 100 HIS CB C 13 35.6 . . . . . . . . . . . 4230 1 1115 . 1 1 100 100 HIS N N 15 120.7 . . . . . . . . . . . 4230 1 1116 . 1 1 101 101 PHE H H 1 9.86 . . . . . . . . . . . 4230 1 1117 . 1 1 101 101 PHE HA H 1 5.82 . . . . . . . . . . . 4230 1 1118 . 1 1 101 101 PHE HB2 H 1 3.18 . . . . . . . . . . . 4230 1 1119 . 1 1 101 101 PHE HB3 H 1 2.55 . . . . . . . . . . . 4230 1 1120 . 1 1 101 101 PHE HD1 H 1 6.96 . . . . . . . . . . . 4230 1 1121 . 1 1 101 101 PHE HE1 H 1 6.85 . . . . . . . . . . . 4230 1 1122 . 1 1 101 101 PHE HZ H 1 5.75 . . . . . . . . . . . 4230 1 1123 . 1 1 101 101 PHE C C 13 175.1 . . . . . . . . . . . 4230 1 1124 . 1 1 101 101 PHE CA C 13 52.9 . . . . . . . . . . . 4230 1 1125 . 1 1 101 101 PHE CB C 13 43.0 . . . . . . . . . . . 4230 1 1126 . 1 1 101 101 PHE N N 15 130.8 . . . . . . . . . . . 4230 1 1127 . 1 1 102 102 ARG H H 1 8.38 . . . . . . . . . . . 4230 1 1128 . 1 1 102 102 ARG HA H 1 5.21 . . . . . . . . . . . 4230 1 1129 . 1 1 102 102 ARG HB2 H 1 1.84 . . . . . . . . . . . 4230 1 1130 . 1 1 102 102 ARG HB3 H 1 1.53 . . . . . . . . . . . 4230 1 1131 . 1 1 102 102 ARG HG2 H 1 1.51 . . . . . . . . . . . 4230 1 1132 . 1 1 102 102 ARG HG3 H 1 1.41 . . . . . . . . . . . 4230 1 1133 . 1 1 102 102 ARG HD2 H 1 3.20 . . . . . . . . . . . 4230 1 1134 . 1 1 102 102 ARG HD3 H 1 3.14 . . . . . . . . . . . 4230 1 1135 . 1 1 102 102 ARG C C 13 175.7 . . . . . . . . . . . 4230 1 1136 . 1 1 102 102 ARG CA C 13 55.5 . . . . . . . . . . . 4230 1 1137 . 1 1 102 102 ARG CB C 13 33.5 . . . . . . . . . . . 4230 1 1138 . 1 1 102 102 ARG CG C 13 28.9 . . . . . . . . . . . 4230 1 1139 . 1 1 102 102 ARG CD C 13 43.7 . . . . . . . . . . . 4230 1 1140 . 1 1 102 102 ARG N N 15 120.7 . . . . . . . . . . . 4230 1 1141 . 1 1 103 103 PHE H H 1 9.30 . . . . . . . . . . . 4230 1 1142 . 1 1 103 103 PHE HA H 1 5.26 . . . . . . . . . . . 4230 1 1143 . 1 1 103 103 PHE HB2 H 1 3.01 . . . . . . . . . . . 4230 1 1144 . 1 1 103 103 PHE HB3 H 1 2.82 . . . . . . . . . . . 4230 1 1145 . 1 1 103 103 PHE HD1 H 1 6.99 . . . . . . . . . . . 4230 1 1146 . 1 1 103 103 PHE C C 13 176.7 . . . . . . . . . . . 4230 1 1147 . 1 1 103 103 PHE CA C 13 57.4 . . . . . . . . . . . 4230 1 1148 . 1 1 103 103 PHE CB C 13 43.1 . . . . . . . . . . . 4230 1 1149 . 1 1 103 103 PHE N N 15 126.3 . . . . . . . . . . . 4230 1 1150 . 1 1 104 104 ASN H H 1 8.87 . . . . . . . . . . . 4230 1 1151 . 1 1 104 104 ASN HA H 1 4.94 . . . . . . . . . . . 4230 1 1152 . 1 1 104 104 ASN HB2 H 1 3.52 . . . . . . . . . . . 4230 1 1153 . 1 1 104 104 ASN HB3 H 1 2.76 . . . . . . . . . . . 4230 1 1154 . 1 1 104 104 ASN HD21 H 1 8.05 . . . . . . . . . . . 4230 1 1155 . 1 1 104 104 ASN HD22 H 1 7.00 . . . . . . . . . . . 4230 1 1156 . 1 1 104 104 ASN CA C 13 50.7 . . . . . . . . . . . 4230 1 1157 . 1 1 104 104 ASN CB C 13 39.5 . . . . . . . . . . . 4230 1 1158 . 1 1 104 104 ASN N N 15 119.9 . . . . . . . . . . . 4230 1 1159 . 1 1 104 104 ASN ND2 N 15 113.3 . . . . . . . . . . . 4230 1 1160 . 1 1 105 105 GLY HA2 H 1 3.90 . . . . . . . . . . . 4230 1 1161 . 1 1 105 105 GLY HA3 H 1 3.81 . . . . . . . . . . . 4230 1 1162 . 1 1 105 105 GLY C C 13 174.7 . . . . . . . . . . . 4230 1 1163 . 1 1 105 105 GLY CA C 13 47.1 . . . . . . . . . . . 4230 1 1164 . 1 1 106 106 ALA H H 1 7.41 . . . . . . . . . . . 4230 1 1165 . 1 1 106 106 ALA HA H 1 4.43 . . . . . . . . . . . 4230 1 1166 . 1 1 106 106 ALA HB1 H 1 1.40 . . . . . . . . . . . 4230 1 1167 . 1 1 106 106 ALA HB2 H 1 1.40 . . . . . . . . . . . 4230 1 1168 . 1 1 106 106 ALA HB3 H 1 1.40 . . . . . . . . . . . 4230 1 1169 . 1 1 106 106 ALA C C 13 178.1 . . . . . . . . . . . 4230 1 1170 . 1 1 106 106 ALA CA C 13 51.8 . . . . . . . . . . . 4230 1 1171 . 1 1 106 106 ALA CB C 13 19.1 . . . . . . . . . . . 4230 1 1172 . 1 1 106 106 ALA N N 15 122.9 . . . . . . . . . . . 4230 1 1173 . 1 1 107 107 GLY H H 1 8.20 . . . . . . . . . . . 4230 1 1174 . 1 1 107 107 GLY HA2 H 1 4.38 . . . . . . . . . . . 4230 1 1175 . 1 1 107 107 GLY HA3 H 1 4.12 . . . . . . . . . . . 4230 1 1176 . 1 1 107 107 GLY C C 13 176.2 . . . . . . . . . . . 4230 1 1177 . 1 1 107 107 GLY CA C 13 45.9 . . . . . . . . . . . 4230 1 1178 . 1 1 107 107 GLY N N 15 108.2 . . . . . . . . . . . 4230 1 1179 . 1 1 108 108 LYS H H 1 8.06 . . . . . . . . . . . 4230 1 1180 . 1 1 108 108 LYS HA H 1 4.50 . . . . . . . . . . . 4230 1 1181 . 1 1 108 108 LYS HB2 H 1 1.70 . . . . . . . . . . . 4230 1 1182 . 1 1 108 108 LYS HG2 H 1 1.45 . . . . . . . . . . . 4230 1 1183 . 1 1 108 108 LYS HG3 H 1 1.19 . . . . . . . . . . . 4230 1 1184 . 1 1 108 108 LYS HD2 H 1 1.49 . . . . . . . . . . . 4230 1 1185 . 1 1 108 108 LYS HD3 H 1 1.40 . . . . . . . . . . . 4230 1 1186 . 1 1 108 108 LYS HE2 H 1 2.95 . . . . . . . . . . . 4230 1 1187 . 1 1 108 108 LYS C C 13 181.6 . . . . . . . . . . . 4230 1 1188 . 1 1 108 108 LYS CA C 13 54.2 . . . . . . . . . . . 4230 1 1189 . 1 1 108 108 LYS CB C 13 34.3 . . . . . . . . . . . 4230 1 1190 . 1 1 108 108 LYS CG C 13 25.4 . . . . . . . . . . . 4230 1 1191 . 1 1 108 108 LYS CD C 13 28.5 . . . . . . . . . . . 4230 1 1192 . 1 1 108 108 LYS CE C 13 42.8 . . . . . . . . . . . 4230 1 1193 . 1 1 108 108 LYS N N 15 121.5 . . . . . . . . . . . 4230 1 1194 . 1 1 109 109 VAL H H 1 8.37 . . . . . . . . . . . 4230 1 1195 . 1 1 109 109 VAL HA H 1 3.10 . . . . . . . . . . . 4230 1 1196 . 1 1 109 109 VAL HB H 1 0.53 . . . . . . . . . . . 4230 1 1197 . 1 1 109 109 VAL C C 13 176.1 . . . . . . . . . . . 4230 1 1198 . 1 1 109 109 VAL CA C 13 64.0 . . . . . . . . . . . 4230 1 1199 . 1 1 109 109 VAL CB C 13 31.3 . . . . . . . . . . . 4230 1 1200 . 1 1 109 109 VAL CG1 C 13 22.4 . . . . . . . . . . . 4230 1 1201 . 1 1 109 109 VAL CG2 C 13 21.6 . . . . . . . . . . . 4230 1 1202 . 1 1 109 109 VAL N N 15 122.8 . . . . . . . . . . . 4230 1 1203 . 1 1 110 110 VAL H H 1 9.09 . . . . . . . . . . . 4230 1 1204 . 1 1 110 110 VAL HA H 1 4.52 . . . . . . . . . . . 4230 1 1205 . 1 1 110 110 VAL HB H 1 1.94 . . . . . . . . . . . 4230 1 1206 . 1 1 110 110 VAL HG11 H 1 0.86 . . . . . . . . . . . 4230 1 1207 . 1 1 110 110 VAL HG12 H 1 0.86 . . . . . . . . . . . 4230 1 1208 . 1 1 110 110 VAL HG13 H 1 0.86 . . . . . . . . . . . 4230 1 1209 . 1 1 110 110 VAL HG21 H 1 0.81 . . . . . . . . . . . 4230 1 1210 . 1 1 110 110 VAL HG22 H 1 0.81 . . . . . . . . . . . 4230 1 1211 . 1 1 110 110 VAL HG23 H 1 0.81 . . . . . . . . . . . 4230 1 1212 . 1 1 110 110 VAL C C 13 175.6 . . . . . . . . . . . 4230 1 1213 . 1 1 110 110 VAL CA C 13 61.3 . . . . . . . . . . . 4230 1 1214 . 1 1 110 110 VAL CB C 13 34.3 . . . . . . . . . . . 4230 1 1215 . 1 1 110 110 VAL CG1 C 13 21.4 . . . . . . . . . . . 4230 1 1216 . 1 1 110 110 VAL CG2 C 13 21.6 . . . . . . . . . . . 4230 1 1217 . 1 1 110 110 VAL N N 15 126.5 . . . . . . . . . . . 4230 1 1218 . 1 1 111 111 SER H H 1 7.33 . . . . . . . . . . . 4230 1 1219 . 1 1 111 111 SER HA H 1 5.43 . . . . . . . . . . . 4230 1 1220 . 1 1 111 111 SER HB2 H 1 3.79 . . . . . . . . . . . 4230 1 1221 . 1 1 111 111 SER HB3 H 1 3.49 . . . . . . . . . . . 4230 1 1222 . 1 1 111 111 SER C C 13 172.9 . . . . . . . . . . . 4230 1 1223 . 1 1 111 111 SER CA C 13 57.4 . . . . . . . . . . . 4230 1 1224 . 1 1 111 111 SER CB C 13 65.2 . . . . . . . . . . . 4230 1 1225 . 1 1 111 111 SER N N 15 118.5 . . . . . . . . . . . 4230 1 1226 . 1 1 112 112 MET H H 1 8.51 . . . . . . . . . . . 4230 1 1227 . 1 1 112 112 MET HA H 1 5.48 . . . . . . . . . . . 4230 1 1228 . 1 1 112 112 MET HB2 H 1 2.05 . . . . . . . . . . . 4230 1 1229 . 1 1 112 112 MET HB3 H 1 1.93 . . . . . . . . . . . 4230 1 1230 . 1 1 112 112 MET HG2 H 1 2.65 . . . . . . . . . . . 4230 1 1231 . 1 1 112 112 MET HG3 H 1 2.24 . . . . . . . . . . . 4230 1 1232 . 1 1 112 112 MET HE1 H 1 2.17 . . . . . . . . . . . 4230 1 1233 . 1 1 112 112 MET HE2 H 1 2.17 . . . . . . . . . . . 4230 1 1234 . 1 1 112 112 MET HE3 H 1 2.17 . . . . . . . . . . . 4230 1 1235 . 1 1 112 112 MET C C 13 174.8 . . . . . . . . . . . 4230 1 1236 . 1 1 112 112 MET CA C 13 54.7 . . . . . . . . . . . 4230 1 1237 . 1 1 112 112 MET CB C 13 37.5 . . . . . . . . . . . 4230 1 1238 . 1 1 112 112 MET CG C 13 34.8 . . . . . . . . . . . 4230 1 1239 . 1 1 112 112 MET CE C 13 20.2 . . . . . . . . . . . 4230 1 1240 . 1 1 112 112 MET N N 15 127.9 . . . . . . . . . . . 4230 1 1241 . 1 1 113 113 ARG H H 1 8.89 . . . . . . . . . . . 4230 1 1242 . 1 1 113 113 ARG HA H 1 5.26 . . . . . . . . . . . 4230 1 1243 . 1 1 113 113 ARG C C 13 174.6 . . . . . . . . . . . 4230 1 1244 . 1 1 113 113 ARG CA C 13 55.9 . . . . . . . . . . . 4230 1 1245 . 1 1 113 113 ARG N N 15 129.0 . . . . . . . . . . . 4230 1 1246 . 1 1 114 114 ALA H H 1 8.20 . . . . . . . . . . . 4230 1 1247 . 1 1 114 114 ALA HA H 1 5.24 . . . . . . . . . . . 4230 1 1248 . 1 1 114 114 ALA HB1 H 1 1.52 . . . . . . . . . . . 4230 1 1249 . 1 1 114 114 ALA HB2 H 1 1.52 . . . . . . . . . . . 4230 1 1250 . 1 1 114 114 ALA HB3 H 1 1.52 . . . . . . . . . . . 4230 1 1251 . 1 1 114 114 ALA C C 13 175.2 . . . . . . . . . . . 4230 1 1252 . 1 1 114 114 ALA CA C 13 51.6 . . . . . . . . . . . 4230 1 1253 . 1 1 114 114 ALA CB C 13 22.3 . . . . . . . . . . . 4230 1 1254 . 1 1 114 114 ALA N N 15 128.7 . . . . . . . . . . . 4230 1 1255 . 1 1 115 115 LEU H H 1 9.25 . . . . . . . . . . . 4230 1 1256 . 1 1 115 115 LEU HA H 1 4.33 . . . . . . . . . . . 4230 1 1257 . 1 1 115 115 LEU HB2 H 1 1.95 . . . . . . . . . . . 4230 1 1258 . 1 1 115 115 LEU HG H 1 1.47 . . . . . . . . . . . 4230 1 1259 . 1 1 115 115 LEU HD11 H 1 0.81 . . . . . . . . . . . 4230 1 1260 . 1 1 115 115 LEU HD12 H 1 0.81 . . . . . . . . . . . 4230 1 1261 . 1 1 115 115 LEU HD13 H 1 0.81 . . . . . . . . . . . 4230 1 1262 . 1 1 115 115 LEU HD21 H 1 0.75 . . . . . . . . . . . 4230 1 1263 . 1 1 115 115 LEU HD22 H 1 0.75 . . . . . . . . . . . 4230 1 1264 . 1 1 115 115 LEU HD23 H 1 0.75 . . . . . . . . . . . 4230 1 1265 . 1 1 115 115 LEU C C 13 175.0 . . . . . . . . . . . 4230 1 1266 . 1 1 115 115 LEU CA C 13 57.0 . . . . . . . . . . . 4230 1 1267 . 1 1 115 115 LEU CB C 13 43.0 . . . . . . . . . . . 4230 1 1268 . 1 1 115 115 LEU CG C 13 29.6 . . . . . . . . . . . 4230 1 1269 . 1 1 115 115 LEU CD1 C 13 27.0 . . . . . . . . . . . 4230 1 1270 . 1 1 115 115 LEU CD2 C 13 25.6 . . . . . . . . . . . 4230 1 1271 . 1 1 115 115 LEU N N 15 127.8 . . . . . . . . . . . 4230 1 1272 . 1 1 116 116 PHE H H 1 6.93 . . . . . . . . . . . 4230 1 1273 . 1 1 116 116 PHE HA H 1 4.45 . . . . . . . . . . . 4230 1 1274 . 1 1 116 116 PHE HB2 H 1 3.18 . . . . . . . . . . . 4230 1 1275 . 1 1 116 116 PHE HB3 H 1 2.68 . . . . . . . . . . . 4230 1 1276 . 1 1 116 116 PHE HD1 H 1 6.75 . . . . . . . . . . . 4230 1 1277 . 1 1 116 116 PHE HE1 H 1 7.41 . . . . . . . . . . . 4230 1 1278 . 1 1 116 116 PHE HZ H 1 5.16 . . . . . . . . . . . 4230 1 1279 . 1 1 116 116 PHE C C 13 171.6 . . . . . . . . . . . 4230 1 1280 . 1 1 116 116 PHE CA C 13 57.6 . . . . . . . . . . . 4230 1 1281 . 1 1 116 116 PHE CB C 13 40.2 . . . . . . . . . . . 4230 1 1282 . 1 1 116 116 PHE N N 15 119.5 . . . . . . . . . . . 4230 1 1283 . 1 1 117 117 GLY H H 1 9.20 . . . . . . . . . . . 4230 1 1284 . 1 1 117 117 GLY HA2 H 1 4.59 . . . . . . . . . . . 4230 1 1285 . 1 1 117 117 GLY HA3 H 1 4.09 . . . . . . . . . . . 4230 1 1286 . 1 1 117 117 GLY C C 13 175.7 . . . . . . . . . . . 4230 1 1287 . 1 1 117 117 GLY CA C 13 43.7 . . . . . . . . . . . 4230 1 1288 . 1 1 117 117 GLY N N 15 111.8 . . . . . . . . . . . 4230 1 1289 . 1 1 118 118 GLU H H 1 8.72 . . . . . . . . . . . 4230 1 1290 . 1 1 118 118 GLU HA H 1 4.04 . . . . . . . . . . . 4230 1 1291 . 1 1 118 118 GLU HB2 H 1 2.13 . . . . . . . . . . . 4230 1 1292 . 1 1 118 118 GLU HG2 H 1 2.36 . . . . . . . . . . . 4230 1 1293 . 1 1 118 118 GLU C C 13 179.3 . . . . . . . . . . . 4230 1 1294 . 1 1 118 118 GLU CA C 13 60.3 . . . . . . . . . . . 4230 1 1295 . 1 1 118 118 GLU CB C 13 30.2 . . . . . . . . . . . 4230 1 1296 . 1 1 118 118 GLU CG C 13 36.7 . . . . . . . . . . . 4230 1 1297 . 1 1 118 118 GLU N N 15 122.1 . . . . . . . . . . . 4230 1 1298 . 1 1 119 119 LYS H H 1 8.46 . . . . . . . . . . . 4230 1 1299 . 1 1 119 119 LYS HA H 1 4.35 . . . . . . . . . . . 4230 1 1300 . 1 1 119 119 LYS HB2 H 1 2.04 . . . . . . . . . . . 4230 1 1301 . 1 1 119 119 LYS HB3 H 1 1.88 . . . . . . . . . . . 4230 1 1302 . 1 1 119 119 LYS HG2 H 1 1.69 . . . . . . . . . . . 4230 1 1303 . 1 1 119 119 LYS HD2 H 1 1.61 . . . . . . . . . . . 4230 1 1304 . 1 1 119 119 LYS HD3 H 1 1.54 . . . . . . . . . . . 4230 1 1305 . 1 1 119 119 LYS HE2 H 1 3.05 . . . . . . . . . . . 4230 1 1306 . 1 1 119 119 LYS HE3 H 1 2.29 . . . . . . . . . . . 4230 1 1307 . 1 1 119 119 LYS C C 13 177.2 . . . . . . . . . . . 4230 1 1308 . 1 1 119 119 LYS CA C 13 56.9 . . . . . . . . . . . 4230 1 1309 . 1 1 119 119 LYS CB C 13 31.4 . . . . . . . . . . . 4230 1 1310 . 1 1 119 119 LYS CG C 13 28.5 . . . . . . . . . . . 4230 1 1311 . 1 1 119 119 LYS CD C 13 25.4 . . . . . . . . . . . 4230 1 1312 . 1 1 119 119 LYS CE C 13 42.5 . . . . . . . . . . . 4230 1 1313 . 1 1 119 119 LYS N N 15 116.5 . . . . . . . . . . . 4230 1 1314 . 1 1 120 120 ASN H H 1 8.25 . . . . . . . . . . . 4230 1 1315 . 1 1 120 120 ASN HA H 1 5.29 . . . . . . . . . . . 4230 1 1316 . 1 1 120 120 ASN HB2 H 1 3.68 . . . . . . . . . . . 4230 1 1317 . 1 1 120 120 ASN HB3 H 1 2.80 . . . . . . . . . . . 4230 1 1318 . 1 1 120 120 ASN HD21 H 1 9.55 . . . . . . . . . . . 4230 1 1319 . 1 1 120 120 ASN HD22 H 1 7.52 . . . . . . . . . . . 4230 1 1320 . 1 1 120 120 ASN C C 13 172.2 . . . . . . . . . . . 4230 1 1321 . 1 1 120 120 ASN CA C 13 53.5 . . . . . . . . . . . 4230 1 1322 . 1 1 120 120 ASN CB C 13 41.6 . . . . . . . . . . . 4230 1 1323 . 1 1 120 120 ASN N N 15 116.4 . . . . . . . . . . . 4230 1 1324 . 1 1 120 120 ASN ND2 N 15 111.8 . . . . . . . . . . . 4230 1 1325 . 1 1 121 121 ILE H H 1 6.96 . . . . . . . . . . . 4230 1 1326 . 1 1 121 121 ILE HA H 1 4.29 . . . . . . . . . . . 4230 1 1327 . 1 1 121 121 ILE HB H 1 1.92 . . . . . . . . . . . 4230 1 1328 . 1 1 121 121 ILE HG12 H 1 1.91 . . . . . . . . . . . 4230 1 1329 . 1 1 121 121 ILE HG13 H 1 0.91 . . . . . . . . . . . 4230 1 1330 . 1 1 121 121 ILE HG21 H 1 1.00 . . . . . . . . . . . 4230 1 1331 . 1 1 121 121 ILE HG22 H 1 1.00 . . . . . . . . . . . 4230 1 1332 . 1 1 121 121 ILE HG23 H 1 1.00 . . . . . . . . . . . 4230 1 1333 . 1 1 121 121 ILE HD11 H 1 0.80 . . . . . . . . . . . 4230 1 1334 . 1 1 121 121 ILE HD12 H 1 0.80 . . . . . . . . . . . 4230 1 1335 . 1 1 121 121 ILE HD13 H 1 0.80 . . . . . . . . . . . 4230 1 1336 . 1 1 121 121 ILE C C 13 174.8 . . . . . . . . . . . 4230 1 1337 . 1 1 121 121 ILE CA C 13 61.9 . . . . . . . . . . . 4230 1 1338 . 1 1 121 121 ILE CB C 13 39.1 . . . . . . . . . . . 4230 1 1339 . 1 1 121 121 ILE CG1 C 13 27.6 . . . . . . . . . . . 4230 1 1340 . 1 1 121 121 ILE CG2 C 13 14.1 . . . . . . . . . . . 4230 1 1341 . 1 1 121 121 ILE CD1 C 13 17.6 . . . . . . . . . . . 4230 1 1342 . 1 1 121 121 ILE N N 15 122.5 . . . . . . . . . . . 4230 1 1343 . 1 1 122 122 HIS H H 1 9.34 . . . . . . . . . . . 4230 1 1344 . 1 1 122 122 HIS HA H 1 4.96 . . . . . . . . . . . 4230 1 1345 . 1 1 122 122 HIS HB2 H 1 3.17 . . . . . . . . . . . 4230 1 1346 . 1 1 122 122 HIS C C 13 174.2 . . . . . . . . . . . 4230 1 1347 . 1 1 122 122 HIS CA C 13 54.2 . . . . . . . . . . . 4230 1 1348 . 1 1 122 122 HIS CB C 13 31.1 . . . . . . . . . . . 4230 1 1349 . 1 1 122 122 HIS N N 15 127.8 . . . . . . . . . . . 4230 1 1350 . 1 1 123 123 ALA H H 1 8.81 . . . . . . . . . . . 4230 1 1351 . 1 1 123 123 ALA HA H 1 4.79 . . . . . . . . . . . 4230 1 1352 . 1 1 123 123 ALA HB1 H 1 1.45 . . . . . . . . . . . 4230 1 1353 . 1 1 123 123 ALA HB2 H 1 1.45 . . . . . . . . . . . 4230 1 1354 . 1 1 123 123 ALA HB3 H 1 1.45 . . . . . . . . . . . 4230 1 1355 . 1 1 123 123 ALA C C 13 178.3 . . . . . . . . . . . 4230 1 1356 . 1 1 123 123 ALA CA C 13 52.4 . . . . . . . . . . . 4230 1 1357 . 1 1 123 123 ALA CB C 13 20.3 . . . . . . . . . . . 4230 1 1358 . 1 1 123 123 ALA N N 15 129.3 . . . . . . . . . . . 4230 1 1359 . 1 1 124 124 GLY H H 1 8.34 . . . . . . . . . . . 4230 1 1360 . 1 1 124 124 GLY HA2 H 1 4.08 . . . . . . . . . . . 4230 1 1361 . 1 1 124 124 GLY HA3 H 1 3.68 . . . . . . . . . . . 4230 1 1362 . 1 1 124 124 GLY C C 13 172.7 . . . . . . . . . . . 4230 1 1363 . 1 1 124 124 GLY CA C 13 45.7 . . . . . . . . . . . 4230 1 1364 . 1 1 124 124 GLY N N 15 111.8 . . . . . . . . . . . 4230 1 1365 . 1 1 125 125 ALA H H 1 7.83 . . . . . . . . . . . 4230 1 1366 . 1 1 125 125 ALA HA H 1 4.15 . . . . . . . . . . . 4230 1 1367 . 1 1 125 125 ALA HB1 H 1 1.33 . . . . . . . . . . . 4230 1 1368 . 1 1 125 125 ALA HB2 H 1 1.33 . . . . . . . . . . . 4230 1 1369 . 1 1 125 125 ALA HB3 H 1 1.33 . . . . . . . . . . . 4230 1 1370 . 1 1 125 125 ALA C C 13 182.5 . . . . . . . . . . . 4230 1 1371 . 1 1 125 125 ALA CA C 13 54.0 . . . . . . . . . . . 4230 1 1372 . 1 1 125 125 ALA CB C 13 20.9 . . . . . . . . . . . 4230 1 1373 . 1 1 125 125 ALA N N 15 130.8 . . . . . . . . . . . 4230 1 stop_ save_