data_17946 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17946 _Entry.Title ; Aliphatic 1H, 13C, and 15N chemical shift assignments of dihydrofolate reductase from the psychropiezophile Moritella profunda in complex with NADP+ and folate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-19 _Entry.Accession_date 2011-09-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Aliphatic resonance assignments' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 E. Loveridge . Joel . 17946 2 Christopher Williams . . . 17946 3 Sara Whittaker . B.-M. . 17946 4 Ulrich Gunther . L. . 17946 5 Matthew Crump . P. . 17946 6 Rudolf Allemann . K. . 17946 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Cardiff University' . 17946 2 . 'University of Bristol' . 17946 3 . 'University of Birmingham' . 17946 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17946 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 665 17946 '15N chemical shifts' 169 17946 '1H chemical shifts' 1062 17946 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 3 . . 2013-04-12 2011-09-19 update author 'update entry citation' 17946 2 . . 2012-02-02 2011-09-19 original author 'update chemical shifts' 17946 1 . . 2011-09-23 2011-09-19 original author 'original release' 17946 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5740 'Backbone assignments for the related E. coli DHFR:NADP+:folate complex' 17946 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17946 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22415546 _Citation.Full_citation . _Citation.Title 'Aliphatic (1)H, (13)C and (15)N chemical shift assignments of dihydrofolate reductase from the psychropiezophile Moritella profunda in complex with NADP(+) and folate.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _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 61 _Citation.Page_last 64 _Citation.Year 2013 _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 'E. Joel' Loveridge . . . 17946 1 2 Stella Matthews . M. . 17946 1 3 Christopher Williams . . . 17946 1 4 'Sara B-M' Whittaker . . . 17946 1 5 Ulrich Gunther . L. . 17946 1 6 Rhiannon Evans . M. . 17946 1 7 William Dawson . M. . 17946 1 8 Matthew Crump . P. . 17946 1 9 Rudolf Allemann . K. . 17946 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Conformational heterogeneity' 17946 1 'Dihydrofolate reductase' 17946 1 'Moritella profunda' 17946 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17946 _Assembly.ID 1 _Assembly.Name 'Dihydrofolate reductase from Moritella profunda' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.5.1.3 _Assembly.Details 'DHFR from Moritella profunda in complex with NADP+ and folate' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Dihydrofolate reductase from Moritella profunda' 1 $Dihydrofolate_reductase_from_Moritella_profunda A . yes native no no . . . 17946 1 2 NADP+ 2 $NAP A . no native no no . . . 17946 1 3 Folate 3 $FOL A . no native no no . . . 17946 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dihydrofolate_reductase_from_Moritella_profunda _Entity.Sf_category entity _Entity.Sf_framecode Dihydrofolate_reductase_from_Moritella_profunda _Entity.Entry_ID 17946 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dihydrofolate_reductase_from_Moritella_profunda _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 ; MIVSMIAALANNRVIGLDNK MPWHLPAELQLFKRATLGKP IVMGRNTFESIGRPLPGRLN IVLSRQTDYQPEGVTVVATL EDAVVAAGDVEELMIIGGAT IYNQCLAAADRLYLTHIELT TEGDTWFPDYEQYNWQEIEH ESYAADDKNPHNYRFSLLER VK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 1.5.1.3 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18291.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2ZZA . "Moritella Profunda Dihydrofolate Reductase Complex With Nadp+ And Folate" . . . . . 100.00 162 99.38 100.00 3.64e-115 . . . . 17946 1 2 no PDB 3IA4 . "Moritella Profunda Dihydrofolate Reductase (Dhfr) In Complex With Nadph And Methotrexate (Mtx)" . . . . . 100.00 162 100.00 100.00 5.86e-116 . . . . 17946 1 3 no PDB 3IA5 . "Moritella Profunda Dihydrofolate Reductase (Dhfr)" . . . . . 100.00 162 100.00 100.00 5.86e-116 . . . . 17946 1 4 no DBJ BAI50910 . "dihydrofolate reductase [Moritella yayanosii]" . . . . . 97.53 158 97.47 98.73 8.68e-109 . . . . 17946 1 5 no DBJ BAO02847 . "dihydrofolate reductase [Moritella abyssi]" . . . . . 97.53 158 98.73 99.37 3.05e-111 . . . . 17946 1 6 no EMBL CAD32276 . "dihydrofolate reductase [Moritella profunda]" . . . . . 100.00 162 100.00 100.00 5.86e-116 . . . . 17946 1 7 no GB EDM69127 . "putative Dihydrofolate reductase [Moritella sp. PE36]" . . . . . 97.53 158 98.10 98.73 1.46e-110 . . . . 17946 1 8 no REF WP_043993544 . "diacylglycerol kinase [Moritella sp. PE36]" . . . . . 100.00 162 98.15 98.77 1.50e-113 . . . . 17946 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID '5,6,7,8-tetrahydrofolate : NADP+ oxidoreductase' 17946 1 reductase 17946 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 17946 1 2 . ILE . 17946 1 3 . VAL . 17946 1 4 . SER . 17946 1 5 . MET . 17946 1 6 . ILE . 17946 1 7 . ALA . 17946 1 8 . ALA . 17946 1 9 . LEU . 17946 1 10 . ALA . 17946 1 11 . ASN . 17946 1 12 . ASN . 17946 1 13 . ARG . 17946 1 14 . VAL . 17946 1 15 . ILE . 17946 1 16 . GLY . 17946 1 17 . LEU . 17946 1 18 . ASP . 17946 1 19 . ASN . 17946 1 20 . LYS . 17946 1 21 . MET . 17946 1 22 . PRO . 17946 1 23 . TRP . 17946 1 24 . HIS . 17946 1 25 . LEU . 17946 1 26 . PRO . 17946 1 27 . ALA . 17946 1 28 . GLU . 17946 1 29 . LEU . 17946 1 30 . GLN . 17946 1 31 . LEU . 17946 1 32 . PHE . 17946 1 33 . LYS . 17946 1 34 . ARG . 17946 1 35 . ALA . 17946 1 36 . THR . 17946 1 37 . LEU . 17946 1 38 . GLY . 17946 1 39 . LYS . 17946 1 40 . PRO . 17946 1 41 . ILE . 17946 1 42 . VAL . 17946 1 43 . MET . 17946 1 44 . GLY . 17946 1 45 . ARG . 17946 1 46 . ASN . 17946 1 47 . THR . 17946 1 48 . PHE . 17946 1 49 . GLU . 17946 1 50 . SER . 17946 1 51 . ILE . 17946 1 52 . GLY . 17946 1 53 . ARG . 17946 1 54 . PRO . 17946 1 55 . LEU . 17946 1 56 . PRO . 17946 1 57 . GLY . 17946 1 58 . ARG . 17946 1 59 . LEU . 17946 1 60 . ASN . 17946 1 61 . ILE . 17946 1 62 . VAL . 17946 1 63 . LEU . 17946 1 64 . SER . 17946 1 65 . ARG . 17946 1 66 . GLN . 17946 1 67 . THR . 17946 1 68 . ASP . 17946 1 69 . TYR . 17946 1 70 . GLN . 17946 1 71 . PRO . 17946 1 72 . GLU . 17946 1 73 . GLY . 17946 1 74 . VAL . 17946 1 75 . THR . 17946 1 76 . VAL . 17946 1 77 . VAL . 17946 1 78 . ALA . 17946 1 79 . THR . 17946 1 80 . LEU . 17946 1 81 . GLU . 17946 1 82 . ASP . 17946 1 83 . ALA . 17946 1 84 . VAL . 17946 1 85 . VAL . 17946 1 86 . ALA . 17946 1 87 . ALA . 17946 1 88 . GLY . 17946 1 89 . ASP . 17946 1 90 . VAL . 17946 1 91 . GLU . 17946 1 92 . GLU . 17946 1 93 . LEU . 17946 1 94 . MET . 17946 1 95 . ILE . 17946 1 96 . ILE . 17946 1 97 . GLY . 17946 1 98 . GLY . 17946 1 99 . ALA . 17946 1 100 . THR . 17946 1 101 . ILE . 17946 1 102 . TYR . 17946 1 103 . ASN . 17946 1 104 . GLN . 17946 1 105 . CYS . 17946 1 106 . LEU . 17946 1 107 . ALA . 17946 1 108 . ALA . 17946 1 109 . ALA . 17946 1 110 . ASP . 17946 1 111 . ARG . 17946 1 112 . LEU . 17946 1 113 . TYR . 17946 1 114 . LEU . 17946 1 115 . THR . 17946 1 116 . HIS . 17946 1 117 . ILE . 17946 1 118 . GLU . 17946 1 119 . LEU . 17946 1 120 . THR . 17946 1 121 . THR . 17946 1 122 . GLU . 17946 1 123 . GLY . 17946 1 124 . ASP . 17946 1 125 . THR . 17946 1 126 . TRP . 17946 1 127 . PHE . 17946 1 128 . PRO . 17946 1 129 . ASP . 17946 1 130 . TYR . 17946 1 131 . GLU . 17946 1 132 . GLN . 17946 1 133 . TYR . 17946 1 134 . ASN . 17946 1 135 . TRP . 17946 1 136 . GLN . 17946 1 137 . GLU . 17946 1 138 . ILE . 17946 1 139 . GLU . 17946 1 140 . HIS . 17946 1 141 . GLU . 17946 1 142 . SER . 17946 1 143 . TYR . 17946 1 144 . ALA . 17946 1 145 . ALA . 17946 1 146 . ASP . 17946 1 147 . ASP . 17946 1 148 . LYS . 17946 1 149 . ASN . 17946 1 150 . PRO . 17946 1 151 . HIS . 17946 1 152 . ASN . 17946 1 153 . TYR . 17946 1 154 . ARG . 17946 1 155 . PHE . 17946 1 156 . SER . 17946 1 157 . LEU . 17946 1 158 . LEU . 17946 1 159 . GLU . 17946 1 160 . ARG . 17946 1 161 . VAL . 17946 1 162 . LYS . 17946 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 17946 1 . ILE 2 2 17946 1 . VAL 3 3 17946 1 . SER 4 4 17946 1 . MET 5 5 17946 1 . ILE 6 6 17946 1 . ALA 7 7 17946 1 . ALA 8 8 17946 1 . LEU 9 9 17946 1 . ALA 10 10 17946 1 . ASN 11 11 17946 1 . ASN 12 12 17946 1 . ARG 13 13 17946 1 . VAL 14 14 17946 1 . ILE 15 15 17946 1 . GLY 16 16 17946 1 . LEU 17 17 17946 1 . ASP 18 18 17946 1 . ASN 19 19 17946 1 . LYS 20 20 17946 1 . MET 21 21 17946 1 . PRO 22 22 17946 1 . TRP 23 23 17946 1 . HIS 24 24 17946 1 . LEU 25 25 17946 1 . PRO 26 26 17946 1 . ALA 27 27 17946 1 . GLU 28 28 17946 1 . LEU 29 29 17946 1 . GLN 30 30 17946 1 . LEU 31 31 17946 1 . PHE 32 32 17946 1 . LYS 33 33 17946 1 . ARG 34 34 17946 1 . ALA 35 35 17946 1 . THR 36 36 17946 1 . LEU 37 37 17946 1 . GLY 38 38 17946 1 . LYS 39 39 17946 1 . PRO 40 40 17946 1 . ILE 41 41 17946 1 . VAL 42 42 17946 1 . MET 43 43 17946 1 . GLY 44 44 17946 1 . ARG 45 45 17946 1 . ASN 46 46 17946 1 . THR 47 47 17946 1 . PHE 48 48 17946 1 . GLU 49 49 17946 1 . SER 50 50 17946 1 . ILE 51 51 17946 1 . GLY 52 52 17946 1 . ARG 53 53 17946 1 . PRO 54 54 17946 1 . LEU 55 55 17946 1 . PRO 56 56 17946 1 . GLY 57 57 17946 1 . ARG 58 58 17946 1 . LEU 59 59 17946 1 . ASN 60 60 17946 1 . ILE 61 61 17946 1 . VAL 62 62 17946 1 . LEU 63 63 17946 1 . SER 64 64 17946 1 . ARG 65 65 17946 1 . GLN 66 66 17946 1 . THR 67 67 17946 1 . ASP 68 68 17946 1 . TYR 69 69 17946 1 . GLN 70 70 17946 1 . PRO 71 71 17946 1 . GLU 72 72 17946 1 . GLY 73 73 17946 1 . VAL 74 74 17946 1 . THR 75 75 17946 1 . VAL 76 76 17946 1 . VAL 77 77 17946 1 . ALA 78 78 17946 1 . THR 79 79 17946 1 . LEU 80 80 17946 1 . GLU 81 81 17946 1 . ASP 82 82 17946 1 . ALA 83 83 17946 1 . VAL 84 84 17946 1 . VAL 85 85 17946 1 . ALA 86 86 17946 1 . ALA 87 87 17946 1 . GLY 88 88 17946 1 . ASP 89 89 17946 1 . VAL 90 90 17946 1 . GLU 91 91 17946 1 . GLU 92 92 17946 1 . LEU 93 93 17946 1 . MET 94 94 17946 1 . ILE 95 95 17946 1 . ILE 96 96 17946 1 . GLY 97 97 17946 1 . GLY 98 98 17946 1 . ALA 99 99 17946 1 . THR 100 100 17946 1 . ILE 101 101 17946 1 . TYR 102 102 17946 1 . ASN 103 103 17946 1 . GLN 104 104 17946 1 . CYS 105 105 17946 1 . LEU 106 106 17946 1 . ALA 107 107 17946 1 . ALA 108 108 17946 1 . ALA 109 109 17946 1 . ASP 110 110 17946 1 . ARG 111 111 17946 1 . LEU 112 112 17946 1 . TYR 113 113 17946 1 . LEU 114 114 17946 1 . THR 115 115 17946 1 . HIS 116 116 17946 1 . ILE 117 117 17946 1 . GLU 118 118 17946 1 . LEU 119 119 17946 1 . THR 120 120 17946 1 . THR 121 121 17946 1 . GLU 122 122 17946 1 . GLY 123 123 17946 1 . ASP 124 124 17946 1 . THR 125 125 17946 1 . TRP 126 126 17946 1 . PHE 127 127 17946 1 . PRO 128 128 17946 1 . ASP 129 129 17946 1 . TYR 130 130 17946 1 . GLU 131 131 17946 1 . GLN 132 132 17946 1 . TYR 133 133 17946 1 . ASN 134 134 17946 1 . TRP 135 135 17946 1 . GLN 136 136 17946 1 . GLU 137 137 17946 1 . ILE 138 138 17946 1 . GLU 139 139 17946 1 . HIS 140 140 17946 1 . GLU 141 141 17946 1 . SER 142 142 17946 1 . TYR 143 143 17946 1 . ALA 144 144 17946 1 . ALA 145 145 17946 1 . ASP 146 146 17946 1 . ASP 147 147 17946 1 . LYS 148 148 17946 1 . ASN 149 149 17946 1 . PRO 150 150 17946 1 . HIS 151 151 17946 1 . ASN 152 152 17946 1 . TYR 153 153 17946 1 . ARG 154 154 17946 1 . PHE 155 155 17946 1 . SER 156 156 17946 1 . LEU 157 157 17946 1 . LEU 158 158 17946 1 . GLU 159 159 17946 1 . ARG 160 160 17946 1 . VAL 161 161 17946 1 . LYS 162 162 17946 1 stop_ save_ save_NAP _Entity.Sf_category entity _Entity.Sf_framecode NAP _Entity.Entry_ID 17946 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NAP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NAP _Entity.Nonpolymer_comp_label $chem_comp_NAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NAP . 17946 2 stop_ save_ save_FOL _Entity.Sf_category entity _Entity.Sf_framecode FOL _Entity.Entry_ID 17946 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name FOL _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FOL _Entity.Nonpolymer_comp_label $chem_comp_FOL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FOL . 17946 3 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 17946 _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 $Dihydrofolate_reductase_from_Moritella_profunda . 111291 organism . 'Moritella profunda' 'Moritella profunda' . . Bacteria . Moritella profunda . . . . . . . . . . . . . . . . dyrA . . . . 17946 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 17946 _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 $Dihydrofolate_reductase_from_Moritella_profunda . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-CodonPlus(DE3)-RIL . . . . . . . . . . . . . . . pJGetit . . . . . . 17946 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 17946 _Chem_comp.ID NAP _Chem_comp.Provenance . _Chem_comp.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H28 N7 O17 P3' _Chem_comp.Formula_weight 743.405 _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 1D4O _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 20 13:54:35 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 17946 NAP c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17946 NAP InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI InChI 1.03 17946 NAP NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 17946 NAP NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 17946 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 17946 NAP 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 '[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17946 NAP 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 PA . PA . . P . . R 0 . . . . no no . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 17946 NAP O1A . O1A . . O . . N 0 . . . . no no . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 17946 NAP O2A . O2A . . O . . N 0 . . . . no no . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 17946 NAP O5B . O5B . . O . . N 0 . . . . no no . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 17946 NAP C5B . C5B . . C . . N 0 . . . . no no . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 17946 NAP C4B . C4B . . C . . R 0 . . . . no no . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 17946 NAP O4B . O4B . . O . . N 0 . . . . no no . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 17946 NAP C3B . C3B . . C . . R 0 . . . . no no . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 17946 NAP O3B . O3B . . O . . N 0 . . . . no no . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 17946 NAP C2B . C2B . . C . . R 0 . . . . no no . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 17946 NAP O2B . O2B . . O . . N 0 . . . . no no . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 17946 NAP C1B . C1B . . C . . R 0 . . . . no no . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 17946 NAP N9A . N9A . . N . . N 0 . . . . yes no . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 17946 NAP C8A . C8A . . C . . N 0 . . . . yes no . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 17946 NAP N7A . N7A . . N . . N 0 . . . . yes no . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 17946 NAP C5A . C5A . . C . . N 0 . . . . yes no . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 17946 NAP C6A . C6A . . C . . N 0 . . . . yes no . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 17946 NAP N6A . N6A . . N . . N 0 . . . . no no . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 17946 NAP N1A . N1A . . N . . N 0 . . . . yes no . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 17946 NAP C2A . C2A . . C . . N 0 . . . . yes no . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 17946 NAP N3A . N3A . . N . . N 0 . . . . yes no . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 17946 NAP C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 17946 NAP O3 . O3 . . O . . N 0 . . . . no no . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 17946 NAP PN . PN . . P . . N 0 . . . . no no . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 17946 NAP O1N . O1N . . O . . N 0 . . . . no no . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 17946 NAP O2N . O2N . . O . . N -1 . . . . no no . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 17946 NAP O5D . O5D . . O . . N 0 . . . . no no . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 17946 NAP C5D . C5D . . C . . N 0 . . . . no no . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 17946 NAP C4D . C4D . . C . . R 0 . . . . no no . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 17946 NAP O4D . O4D . . O . . N 0 . . . . no no . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 17946 NAP C3D . C3D . . C . . S 0 . . . . no no . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 17946 NAP O3D . O3D . . O . . N 0 . . . . no no . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 17946 NAP C2D . C2D . . C . . R 0 . . . . no no . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 17946 NAP O2D . O2D . . O . . N 0 . . . . no no . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 17946 NAP C1D . C1D . . C . . R 0 . . . . no no . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 17946 NAP N1N . N1N . . N . . N 1 . . . . yes no . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 17946 NAP C2N . C2N . . C . . N 0 . . . . yes no . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 17946 NAP C3N . C3N . . C . . N 0 . . . . yes no . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 17946 NAP C7N . C7N . . C . . N 0 . . . . no no . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 17946 NAP O7N . O7N . . O . . N 0 . . . . no no . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 17946 NAP N7N . N7N . . N . . N 0 . . . . no no . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 17946 NAP C4N . C4N . . C . . N 0 . . . . yes no . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 17946 NAP C5N . C5N . . C . . N 0 . . . . yes no . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 17946 NAP C6N . C6N . . C . . N 0 . . . . yes no . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 17946 NAP P2B . P2B . . P . . N 0 . . . . no no . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 17946 NAP O1X . O1X . . O . . N 0 . . . . no no . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 17946 NAP O2X . O2X . . O . . N 0 . . . . no no . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 17946 NAP O3X . O3X . . O . . N 0 . . . . no no . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 17946 NAP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 17946 NAP H51A . H51A . . H . . N 0 . . . . no no . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 17946 NAP H52A . H52A . . H . . N 0 . . . . no no . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 17946 NAP H4B . H4B . . H . . N 0 . . . . no no . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 17946 NAP H3B . H3B . . H . . N 0 . . . . no no . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 17946 NAP HO3A . HO3A . . H . . N 0 . . . . no no . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 17946 NAP H2B . H2B . . H . . N 0 . . . . no no . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 17946 NAP H1B . H1B . . H . . N 0 . . . . no no . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 17946 NAP H8A . H8A . . H . . N 0 . . . . no no . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 17946 NAP H61A . H61A . . H . . N 0 . . . . no no . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 17946 NAP H62A . H62A . . H . . N 0 . . . . no no . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 17946 NAP H2A . H2A . . H . . N 0 . . . . no no . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 17946 NAP H51N . H51N . . H . . N 0 . . . . no no . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 17946 NAP H52N . H52N . . H . . N 0 . . . . no no . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 17946 NAP H4D . H4D . . H . . N 0 . . . . no no . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 17946 NAP H3D . H3D . . H . . N 0 . . . . no no . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 17946 NAP HO3N . HO3N . . H . . N 0 . . . . no no . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 17946 NAP H2D . H2D . . H . . N 0 . . . . no no . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 17946 NAP HO2N . HO2N . . H . . N 0 . . . . no no . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 17946 NAP H1D . H1D . . H . . N 0 . . . . no no . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 17946 NAP H2N . H2N . . H . . N 0 . . . . no no . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 17946 NAP H71N . H71N . . H . . N 0 . . . . no no . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 17946 NAP H72N . H72N . . H . . N 0 . . . . no no . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 17946 NAP H4N . H4N . . H . . N 0 . . . . no no . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 17946 NAP H5N . H5N . . H . . N 0 . . . . no no . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 17946 NAP H6N . H6N . . H . . N 0 . . . . no no . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 17946 NAP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 17946 NAP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 17946 NAP 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 PA O1A no N 1 . 17946 NAP 2 . SING PA O2A no N 2 . 17946 NAP 3 . SING PA O5B no N 3 . 17946 NAP 4 . SING PA O3 no N 4 . 17946 NAP 5 . SING O2A HOA2 no N 5 . 17946 NAP 6 . SING O5B C5B no N 6 . 17946 NAP 7 . SING C5B C4B no N 7 . 17946 NAP 8 . SING C5B H51A no N 8 . 17946 NAP 9 . SING C5B H52A no N 9 . 17946 NAP 10 . SING C4B O4B no N 10 . 17946 NAP 11 . SING C4B C3B no N 11 . 17946 NAP 12 . SING C4B H4B no N 12 . 17946 NAP 13 . SING O4B C1B no N 13 . 17946 NAP 14 . SING C3B O3B no N 14 . 17946 NAP 15 . SING C3B C2B no N 15 . 17946 NAP 16 . SING C3B H3B no N 16 . 17946 NAP 17 . SING O3B HO3A no N 17 . 17946 NAP 18 . SING C2B O2B no N 18 . 17946 NAP 19 . SING C2B C1B no N 19 . 17946 NAP 20 . SING C2B H2B no N 20 . 17946 NAP 21 . SING O2B P2B no N 21 . 17946 NAP 22 . SING C1B N9A no N 22 . 17946 NAP 23 . SING C1B H1B no N 23 . 17946 NAP 24 . SING N9A C8A yes N 24 . 17946 NAP 25 . SING N9A C4A yes N 25 . 17946 NAP 26 . DOUB C8A N7A yes N 26 . 17946 NAP 27 . SING C8A H8A no N 27 . 17946 NAP 28 . SING N7A C5A yes N 28 . 17946 NAP 29 . SING C5A C6A yes N 29 . 17946 NAP 30 . DOUB C5A C4A yes N 30 . 17946 NAP 31 . SING C6A N6A no N 31 . 17946 NAP 32 . DOUB C6A N1A yes N 32 . 17946 NAP 33 . SING N6A H61A no N 33 . 17946 NAP 34 . SING N6A H62A no N 34 . 17946 NAP 35 . SING N1A C2A yes N 35 . 17946 NAP 36 . DOUB C2A N3A yes N 36 . 17946 NAP 37 . SING C2A H2A no N 37 . 17946 NAP 38 . SING N3A C4A yes N 38 . 17946 NAP 39 . SING O3 PN no N 39 . 17946 NAP 40 . DOUB PN O1N no N 40 . 17946 NAP 41 . SING PN O2N no N 41 . 17946 NAP 42 . SING PN O5D no N 42 . 17946 NAP 43 . SING O5D C5D no N 43 . 17946 NAP 44 . SING C5D C4D no N 44 . 17946 NAP 45 . SING C5D H51N no N 45 . 17946 NAP 46 . SING C5D H52N no N 46 . 17946 NAP 47 . SING C4D O4D no N 47 . 17946 NAP 48 . SING C4D C3D no N 48 . 17946 NAP 49 . SING C4D H4D no N 49 . 17946 NAP 50 . SING O4D C1D no N 50 . 17946 NAP 51 . SING C3D O3D no N 51 . 17946 NAP 52 . SING C3D C2D no N 52 . 17946 NAP 53 . SING C3D H3D no N 53 . 17946 NAP 54 . SING O3D HO3N no N 54 . 17946 NAP 55 . SING C2D O2D no N 55 . 17946 NAP 56 . SING C2D C1D no N 56 . 17946 NAP 57 . SING C2D H2D no N 57 . 17946 NAP 58 . SING O2D HO2N no N 58 . 17946 NAP 59 . SING C1D N1N no N 59 . 17946 NAP 60 . SING C1D H1D no N 60 . 17946 NAP 61 . SING N1N C2N yes N 61 . 17946 NAP 62 . DOUB N1N C6N yes N 62 . 17946 NAP 63 . DOUB C2N C3N yes N 63 . 17946 NAP 64 . SING C2N H2N no N 64 . 17946 NAP 65 . SING C3N C7N no N 65 . 17946 NAP 66 . SING C3N C4N yes N 66 . 17946 NAP 67 . DOUB C7N O7N no N 67 . 17946 NAP 68 . SING C7N N7N no N 68 . 17946 NAP 69 . SING N7N H71N no N 69 . 17946 NAP 70 . SING N7N H72N no N 70 . 17946 NAP 71 . DOUB C4N C5N yes N 71 . 17946 NAP 72 . SING C4N H4N no N 72 . 17946 NAP 73 . SING C5N C6N yes N 73 . 17946 NAP 74 . SING C5N H5N no N 74 . 17946 NAP 75 . SING C6N H6N no N 75 . 17946 NAP 76 . DOUB P2B O1X no N 76 . 17946 NAP 77 . SING P2B O2X no N 77 . 17946 NAP 78 . SING P2B O3X no N 78 . 17946 NAP 79 . SING O2X HOP2 no N 79 . 17946 NAP 80 . SING O3X HOP3 no N 80 . 17946 NAP stop_ save_ save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 17946 _Chem_comp.ID FOL _Chem_comp.Provenance . _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FOL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _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 4CD2 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 20 13:56:57 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 17946 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17946 FOL InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 InChI InChI 1.03 17946 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 17946 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 17946 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 17946 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 17946 FOL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17946 FOL 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17946 FOL 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 N1 . N1 . . N . . N 0 . . . . yes no . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 17946 FOL C2 . C2 . . C . . N 0 . . . . yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 17946 FOL NA2 . NA2 . . N . . N 0 . . . . no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 17946 FOL N3 . N3 . . N . . N 0 . . . . yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 17946 FOL C4 . C4 . . C . . N 0 . . . . yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 17946 FOL O4 . O4 . . O . . N 0 . . . . no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 17946 FOL C4A . C4A . . C . . N 0 . . . . yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 17946 FOL N5 . N5 . . N . . N 0 . . . . yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 17946 FOL C6 . C6 . . C . . N 0 . . . . yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 17946 FOL C7 . C7 . . C . . N 0 . . . . yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 17946 FOL N8 . N8 . . N . . N 0 . . . . yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 17946 FOL C8A . C8A . . C . . N 0 . . . . yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 17946 FOL C9 . C9 . . C . . N 0 . . . . no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 17946 FOL N10 . N10 . . N . . N 0 . . . . no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 17946 FOL C11 . C11 . . C . . N 0 . . . . yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 17946 FOL C12 . C12 . . C . . N 0 . . . . yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 17946 FOL C13 . C13 . . C . . N 0 . . . . yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 17946 FOL C14 . C14 . . C . . N 0 . . . . yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 17946 FOL C15 . C15 . . C . . N 0 . . . . yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 17946 FOL C16 . C16 . . C . . N 0 . . . . yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 17946 FOL C . C . . C . . N 0 . . . . no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 17946 FOL O . O . . O . . N 0 . . . . no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 17946 FOL N . N . . N . . N 0 . . . . no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 17946 FOL CA . CA . . C . . S 0 . . . . no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 17946 FOL CB . CB . . C . . N 0 . . . . no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 17946 FOL CG . CG . . C . . N 0 . . . . no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 17946 FOL CD . CD . . C . . N 0 . . . . no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 17946 FOL OE1 . OE1 . . O . . N 0 . . . . no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 17946 FOL OE2 . OE2 . . O . . N 0 . . . . no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 17946 FOL CT . CT . . C . . N 0 . . . . no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 17946 FOL O1 . O1 . . O . . N 0 . . . . no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 17946 FOL O2 . O2 . . O . . N 0 . . . . no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 17946 FOL HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 17946 FOL HN21 . HN21 . . H . . N 0 . . . . no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 17946 FOL HN22 . HN22 . . H . . N 0 . . . . no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 17946 FOL H7 . H7 . . H . . N 0 . . . . no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 17946 FOL H91 . H91 . . H . . N 0 . . . . no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 17946 FOL H92 . H92 . . H . . N 0 . . . . no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 17946 FOL HN0 . HN0 . . H . . N 0 . . . . no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 17946 FOL H12 . H12 . . H . . N 0 . . . . no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 17946 FOL H13 . H13 . . H . . N 0 . . . . no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 17946 FOL H15 . H15 . . H . . N 0 . . . . no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 17946 FOL H16 . H16 . . H . . N 0 . . . . no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 17946 FOL HN . HN . . H . . N 0 . . . . no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 17946 FOL HA . HA . . H . . N 0 . . . . no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 17946 FOL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 17946 FOL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 17946 FOL HG1 . HG1 . . H . . N 0 . . . . no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 17946 FOL HG2 . HG2 . . H . . N 0 . . . . no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 17946 FOL HOE2 . HOE2 . . H . . N 0 . . . . no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 17946 FOL HO2 . HO2 . . H . . N 0 . . . . no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 17946 FOL 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 N1 C2 yes N 1 . 17946 FOL 2 . SING N1 C8A yes N 2 . 17946 FOL 3 . SING N1 HN1 no N 3 . 17946 FOL 4 . SING C2 NA2 no N 4 . 17946 FOL 5 . DOUB C2 N3 yes N 5 . 17946 FOL 6 . SING NA2 HN21 no N 6 . 17946 FOL 7 . SING NA2 HN22 no N 7 . 17946 FOL 8 . SING N3 C4 yes N 8 . 17946 FOL 9 . DOUB C4 O4 no N 9 . 17946 FOL 10 . SING C4 C4A yes N 10 . 17946 FOL 11 . SING C4A N5 yes N 11 . 17946 FOL 12 . DOUB C4A C8A yes N 12 . 17946 FOL 13 . DOUB N5 C6 yes N 13 . 17946 FOL 14 . SING C6 C7 yes N 14 . 17946 FOL 15 . SING C6 C9 no N 15 . 17946 FOL 16 . DOUB C7 N8 yes N 16 . 17946 FOL 17 . SING C7 H7 no N 17 . 17946 FOL 18 . SING N8 C8A yes N 18 . 17946 FOL 19 . SING C9 N10 no N 19 . 17946 FOL 20 . SING C9 H91 no N 20 . 17946 FOL 21 . SING C9 H92 no N 21 . 17946 FOL 22 . SING N10 C14 no N 22 . 17946 FOL 23 . SING N10 HN0 no N 23 . 17946 FOL 24 . DOUB C11 C12 yes N 24 . 17946 FOL 25 . SING C11 C16 yes N 25 . 17946 FOL 26 . SING C11 C no N 26 . 17946 FOL 27 . SING C12 C13 yes N 27 . 17946 FOL 28 . SING C12 H12 no N 28 . 17946 FOL 29 . DOUB C13 C14 yes N 29 . 17946 FOL 30 . SING C13 H13 no N 30 . 17946 FOL 31 . SING C14 C15 yes N 31 . 17946 FOL 32 . DOUB C15 C16 yes N 32 . 17946 FOL 33 . SING C15 H15 no N 33 . 17946 FOL 34 . SING C16 H16 no N 34 . 17946 FOL 35 . DOUB C O no N 35 . 17946 FOL 36 . SING C N no N 36 . 17946 FOL 37 . SING N CA no N 37 . 17946 FOL 38 . SING N HN no N 38 . 17946 FOL 39 . SING CA CB no N 39 . 17946 FOL 40 . SING CA CT no N 40 . 17946 FOL 41 . SING CA HA no N 41 . 17946 FOL 42 . SING CB CG no N 42 . 17946 FOL 43 . SING CB HB1 no N 43 . 17946 FOL 44 . SING CB HB2 no N 44 . 17946 FOL 45 . SING CG CD no N 45 . 17946 FOL 46 . SING CG HG1 no N 46 . 17946 FOL 47 . SING CG HG2 no N 47 . 17946 FOL 48 . DOUB CD OE1 no N 48 . 17946 FOL 49 . SING CD OE2 no N 49 . 17946 FOL 50 . SING OE2 HOE2 no N 50 . 17946 FOL 51 . DOUB CT O1 no N 51 . 17946 FOL 52 . SING CT O2 no N 52 . 17946 FOL 53 . SING O2 HO2 no N 53 . 17946 FOL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_MpDHFR _Sample.Sf_category sample _Sample.Sf_framecode MpDHFR _Sample.Entry_ID 17946 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase from Moritella profunda' '[U-13C; U-15N]' . . 1 $Dihydrofolate_reductase_from_Moritella_profunda . . 1.3 . . mM . . . . 17946 1 2 NADP+ 'natural abundance' . . 2 $NAP . . 6 . . mM . . . . 17946 1 3 'Folic acid' 'natural abundance' . . 3 $FOL . . 6 . . mM . . . . 17946 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17946 1 5 'sodium chloride' 'natural abundance' . . . . . . 1 . . mM . . . . 17946 1 6 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 17946 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17946 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 17946 1 pH 7.0 . pH 17946 1 pressure 1 . atm 17946 1 temperature 291 . K 17946 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17946 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17946 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17946 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bristol_VNMRS_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bristol_VNMRS_600 _NMR_spectrometer.Entry_ID 17946 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Birmingham_INOVA_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Birmingham_INOVA_900 _NMR_spectrometer.Entry_ID 17946 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17946 _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 Bristol_VNMRS_600 Varian VNMRS . 600 . . . 17946 1 2 Birmingham_INOVA_900 Varian INOVA . 900 . . . 17946 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 17946 _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 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 2 $Birmingham_INOVA_900 . . . . . . . . . . . . . . . . 17946 1 2 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 2 $Birmingham_INOVA_900 . . . . . . . . . . . . . . . . 17946 1 3 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 1 $Bristol_VNMRS_600 . . . . . . . . . . . . . . . . 17946 1 4 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 2 $Birmingham_INOVA_900 . . . . . . . . . . . . . . . . 17946 1 5 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 2 $Birmingham_INOVA_900 . . . . . . . . . . . . . . . . 17946 1 6 '3D C(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 1 $Bristol_VNMRS_600 . . . . . . . . . . . . . . . . 17946 1 7 '3D H(CCO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 1 $Bristol_VNMRS_600 . . . . . . . . . . . . . . . . 17946 1 8 '3D HCCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 1 $Bristol_VNMRS_600 . . . . . . . . . . . . . . . . 17946 1 9 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 2 $Birmingham_INOVA_900 . . . . . . . . . . . . . . . . 17946 1 10 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 2 $Birmingham_INOVA_900 . . . . . . . . . . . . . . . . 17946 1 11 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 2 $Birmingham_INOVA_900 . . . . . . . . . . . . . . . . 17946 1 12 '3D 1H-13C NOESY aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $MpDHFR isotropic . . 1 $sample_conditions_1 . . . 2 $Birmingham_INOVA_900 . . . . . . . . . . . . . . . . 17946 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17946 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17946 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17946 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17946 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17946 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17946 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17946 1 2 '3D HNCA' . . . 17946 1 3 '3D HN(CO)CA' . . . 17946 1 4 '3D HNCACB' . . . 17946 1 5 '3D CBCA(CO)NH' . . . 17946 1 6 '3D C(CO)NH' . . . 17946 1 7 '3D H(CCO)NH' . . . 17946 1 8 '3D HCCH-TOCSY' . . . 17946 1 9 '3D HNCO' . . . 17946 1 10 '3D HN(CA)CO' . . . 17946 1 11 '3D 1H-15N NOESY' . . . 17946 1 12 '3D 1H-13C NOESY aliphatic' . . . 17946 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 3.94 0.01 . 1 . . . . 1 MET HA . 17946 1 2 . 1 1 1 1 MET HB2 H 1 2.21 0.02 . 2 . . . . 1 MET HB2 . 17946 1 3 . 1 1 1 1 MET HB3 H 1 2.41 0.00 . 2 . . . . 1 MET HB3 . 17946 1 4 . 1 1 1 1 MET HG2 H 1 2.24 0.01 . 2 . . . . 1 MET HG2 . 17946 1 5 . 1 1 1 1 MET HG3 H 1 2.24 0.01 . 2 . . . . 1 MET HG3 . 17946 1 6 . 1 1 1 1 MET HE1 H 1 2.10 0.01 . 1 . . . . 1 MET HE* . 17946 1 7 . 1 1 1 1 MET HE2 H 1 2.10 0.01 . 1 . . . . 1 MET HE* . 17946 1 8 . 1 1 1 1 MET HE3 H 1 2.10 0.01 . 1 . . . . 1 MET HE* . 17946 1 9 . 1 1 1 1 MET C C 13 171.81 0.00 . 1 . . . . 1 MET C . 17946 1 10 . 1 1 1 1 MET CA C 13 55.47 0.04 . 1 . . . . 1 MET CA . 17946 1 11 . 1 1 1 1 MET CB C 13 34.20 0.25 . 1 . . . . 1 MET CB . 17946 1 12 . 1 1 1 1 MET CG C 13 30.03 0.35 . 1 . . . . 1 MET CG . 17946 1 13 . 1 1 1 1 MET CE C 13 17.06 0.03 . 1 . . . . 1 MET CE . 17946 1 14 . 1 1 2 2 ILE H H 1 8.51 0.00 . 1 . . . . 2 ILE H . 17946 1 15 . 1 1 2 2 ILE HA H 1 4.39 0.01 . 1 . . . . 2 ILE HA . 17946 1 16 . 1 1 2 2 ILE HB H 1 1.91 0.01 . 1 . . . . 2 ILE HB . 17946 1 17 . 1 1 2 2 ILE HG12 H 1 1.25 0.01 . 2 . . . . 2 ILE HG12 . 17946 1 18 . 1 1 2 2 ILE HG13 H 1 1.69 0.01 . 2 . . . . 2 ILE HG13 . 17946 1 19 . 1 1 2 2 ILE HG21 H 1 1.05 0.01 . 1 . . . . 2 ILE HG2# . 17946 1 20 . 1 1 2 2 ILE HG22 H 1 1.05 0.01 . 1 . . . . 2 ILE HG2# . 17946 1 21 . 1 1 2 2 ILE HG23 H 1 1.05 0.01 . 1 . . . . 2 ILE HG2# . 17946 1 22 . 1 1 2 2 ILE HD11 H 1 0.84 0.01 . 1 . . . . 2 ILE HD1# . 17946 1 23 . 1 1 2 2 ILE HD12 H 1 0.84 0.01 . 1 . . . . 2 ILE HD1# . 17946 1 24 . 1 1 2 2 ILE HD13 H 1 0.84 0.01 . 1 . . . . 2 ILE HD1# . 17946 1 25 . 1 1 2 2 ILE C C 13 174.58 0.01 . 1 . . . . 2 ILE C . 17946 1 26 . 1 1 2 2 ILE CA C 13 60.73 0.13 . 1 . . . . 2 ILE CA . 17946 1 27 . 1 1 2 2 ILE CB C 13 39.87 0.14 . 1 . . . . 2 ILE CB . 17946 1 28 . 1 1 2 2 ILE CG1 C 13 27.51 0.18 . 1 . . . . 2 ILE CG1 . 17946 1 29 . 1 1 2 2 ILE CG2 C 13 17.60 0.07 . 1 . . . . 2 ILE CG2 . 17946 1 30 . 1 1 2 2 ILE CD1 C 13 12.89 0.13 . 1 . . . . 2 ILE CD1 . 17946 1 31 . 1 1 2 2 ILE N N 15 128.30 0.04 . 1 . . . . 2 ILE N . 17946 1 32 . 1 1 3 3 VAL H H 1 9.84 0.01 . 1 . . . . 3 VAL H . 17946 1 33 . 1 1 3 3 VAL HA H 1 4.38 0.01 . 1 . . . . 3 VAL HA . 17946 1 34 . 1 1 3 3 VAL HB H 1 2.37 0.01 . 1 . . . . 3 VAL HB . 17946 1 35 . 1 1 3 3 VAL HG11 H 1 0.84 0.01 . 2 . . . . 3 VAL HG1# . 17946 1 36 . 1 1 3 3 VAL HG12 H 1 0.84 0.01 . 2 . . . . 3 VAL HG1# . 17946 1 37 . 1 1 3 3 VAL HG13 H 1 0.84 0.01 . 2 . . . . 3 VAL HG1# . 17946 1 38 . 1 1 3 3 VAL HG21 H 1 0.98 0.00 . 2 . . . . 3 VAL HG2# . 17946 1 39 . 1 1 3 3 VAL HG22 H 1 0.98 0.00 . 2 . . . . 3 VAL HG2# . 17946 1 40 . 1 1 3 3 VAL HG23 H 1 0.98 0.00 . 2 . . . . 3 VAL HG2# . 17946 1 41 . 1 1 3 3 VAL C C 13 174.80 0.05 . 1 . . . . 3 VAL C . 17946 1 42 . 1 1 3 3 VAL CA C 13 62.96 0.08 . 1 . . . . 3 VAL CA . 17946 1 43 . 1 1 3 3 VAL CB C 13 31.81 0.10 . 1 . . . . 3 VAL CB . 17946 1 44 . 1 1 3 3 VAL CG1 C 13 21.27 0.05 . 2 . . . . 3 VAL CG1 . 17946 1 45 . 1 1 3 3 VAL CG2 C 13 21.26 0.38 . 2 . . . . 3 VAL CG2 . 17946 1 46 . 1 1 3 3 VAL N N 15 129.07 0.08 . 1 . . . . 3 VAL N . 17946 1 47 . 1 1 4 4 SER H H 1 9.02 0.01 . 1 . . . . 4 SER H . 17946 1 48 . 1 1 4 4 SER HA H 1 6.03 0.01 . 1 . . . . 4 SER HA . 17946 1 49 . 1 1 4 4 SER HB2 H 1 3.77 0.01 . 2 . . . . 4 SER HB2 . 17946 1 50 . 1 1 4 4 SER HB3 H 1 4.35 0.01 . 2 . . . . 4 SER HB3 . 17946 1 51 . 1 1 4 4 SER C C 13 174.32 0.03 . 1 . . . . 4 SER C . 17946 1 52 . 1 1 4 4 SER CA C 13 56.47 0.14 . 1 . . . . 4 SER CA . 17946 1 53 . 1 1 4 4 SER CB C 13 65.95 0.26 . 1 . . . . 4 SER CB . 17946 1 54 . 1 1 4 4 SER N N 15 126.58 0.07 . 1 . . . . 4 SER N . 17946 1 55 . 1 1 5 5 MET H H 1 8.63 0.01 . 1 . . . . 5 MET H . 17946 1 56 . 1 1 5 5 MET HA H 1 6.02 0.01 . 1 . . . . 5 MET HA . 17946 1 57 . 1 1 5 5 MET HG2 H 1 2.32 0.01 . 2 . . . . 5 MET HG2 . 17946 1 58 . 1 1 5 5 MET HG3 H 1 2.76 0.01 . 2 . . . . 5 MET HG3 . 17946 1 59 . 1 1 5 5 MET HE1 H 1 2.03 0.01 . 1 . . . . 5 MET HE* . 17946 1 60 . 1 1 5 5 MET HE2 H 1 2.03 0.01 . 1 . . . . 5 MET HE* . 17946 1 61 . 1 1 5 5 MET HE3 H 1 2.03 0.01 . 1 . . . . 5 MET HE* . 17946 1 62 . 1 1 5 5 MET C C 13 173.07 0.02 . 1 . . . . 5 MET C . 17946 1 63 . 1 1 5 5 MET CA C 13 53.44 0.23 . 1 . . . . 5 MET CA . 17946 1 64 . 1 1 5 5 MET CB C 13 35.41 0.01 . 1 . . . . 5 MET CB . 17946 1 65 . 1 1 5 5 MET CG C 13 29.78 0.29 . 1 . . . . 5 MET CG . 17946 1 66 . 1 1 5 5 MET CE C 13 15.82 0.07 . 1 . . . . 5 MET CE . 17946 1 67 . 1 1 5 5 MET N N 15 117.19 0.10 . 1 . . . . 5 MET N . 17946 1 68 . 1 1 6 6 ILE H H 1 9.02 0.01 . 1 . . . . 6 ILE H . 17946 1 69 . 1 1 6 6 ILE HA H 1 5.83 0.02 . 1 . . . . 6 ILE HA . 17946 1 70 . 1 1 6 6 ILE HB H 1 1.27 0.02 . 1 . . . . 6 ILE HB . 17946 1 71 . 1 1 6 6 ILE HG12 H 1 1.27 0.03 . 2 . . . . 6 ILE HG12 . 17946 1 72 . 1 1 6 6 ILE HG13 H 1 1.61 0.05 . 2 . . . . 6 ILE HG13 . 17946 1 73 . 1 1 6 6 ILE HG21 H 1 1.25 0.02 . 1 . . . . 6 ILE HG2# . 17946 1 74 . 1 1 6 6 ILE HG22 H 1 1.25 0.02 . 1 . . . . 6 ILE HG2# . 17946 1 75 . 1 1 6 6 ILE HG23 H 1 1.25 0.02 . 1 . . . . 6 ILE HG2# . 17946 1 76 . 1 1 6 6 ILE HD11 H 1 0.66 0.01 . 1 . . . . 6 ILE HD1# . 17946 1 77 . 1 1 6 6 ILE HD12 H 1 0.66 0.01 . 1 . . . . 6 ILE HD1# . 17946 1 78 . 1 1 6 6 ILE HD13 H 1 0.66 0.01 . 1 . . . . 6 ILE HD1# . 17946 1 79 . 1 1 6 6 ILE C C 13 171.73 0.00 . 1 . . . . 6 ILE C . 17946 1 80 . 1 1 6 6 ILE CA C 13 57.62 0.20 . 1 . . . . 6 ILE CA . 17946 1 81 . 1 1 6 6 ILE CB C 13 43.49 0.11 . 1 . . . . 6 ILE CB . 17946 1 82 . 1 1 6 6 ILE CG1 C 13 27.99 0.32 . 1 . . . . 6 ILE CG1 . 17946 1 83 . 1 1 6 6 ILE CG2 C 13 16.78 0.19 . 1 . . . . 6 ILE CG2 . 17946 1 84 . 1 1 6 6 ILE CD1 C 13 16.45 0.06 . 1 . . . . 6 ILE CD1 . 17946 1 85 . 1 1 6 6 ILE N N 15 122.91 0.06 . 1 . . . . 6 ILE N . 17946 1 86 . 1 1 7 7 ALA H H 1 8.45 0.01 . 1 . . . . 7 ALA H . 17946 1 87 . 1 1 7 7 ALA HA H 1 4.90 0.04 . 1 . . . . 7 ALA HA . 17946 1 88 . 1 1 7 7 ALA HB1 H 1 0.62 0.01 . 1 . . . . 7 ALA HB# . 17946 1 89 . 1 1 7 7 ALA HB2 H 1 0.62 0.01 . 1 . . . . 7 ALA HB# . 17946 1 90 . 1 1 7 7 ALA HB3 H 1 0.62 0.01 . 1 . . . . 7 ALA HB# . 17946 1 91 . 1 1 7 7 ALA C C 13 174.86 0.00 . 1 . . . . 7 ALA C . 17946 1 92 . 1 1 7 7 ALA CA C 13 52.64 0.09 . 1 . . . . 7 ALA CA . 17946 1 93 . 1 1 7 7 ALA CB C 13 25.56 0.10 . 1 . . . . 7 ALA CB . 17946 1 94 . 1 1 7 7 ALA N N 15 126.14 0.08 . 1 . . . . 7 ALA N . 17946 1 95 . 1 1 8 8 ALA H H 1 8.88 0.01 . 1 . . . . 8 ALA H . 17946 1 96 . 1 1 8 8 ALA HA H 1 5.06 0.01 . 1 . . . . 8 ALA HA . 17946 1 97 . 1 1 8 8 ALA HB1 H 1 1.30 0.01 . 1 . . . . 8 ALA HB# . 17946 1 98 . 1 1 8 8 ALA HB2 H 1 1.30 0.01 . 1 . . . . 8 ALA HB# . 17946 1 99 . 1 1 8 8 ALA HB3 H 1 1.30 0.01 . 1 . . . . 8 ALA HB# . 17946 1 100 . 1 1 8 8 ALA C C 13 174.82 0.02 . 1 . . . . 8 ALA C . 17946 1 101 . 1 1 8 8 ALA CA C 13 50.36 0.15 . 1 . . . . 8 ALA CA . 17946 1 102 . 1 1 8 8 ALA CB C 13 20.83 0.14 . 1 . . . . 8 ALA CB . 17946 1 103 . 1 1 8 8 ALA N N 15 120.86 0.09 . 1 . . . . 8 ALA N . 17946 1 104 . 1 1 9 9 LEU H H 1 9.18 0.02 . 1 . . . . 9 LEU H . 17946 1 105 . 1 1 9 9 LEU HA H 1 4.77 0.01 . 1 . . . . 9 LEU HA . 17946 1 106 . 1 1 9 9 LEU HB2 H 1 1.32 0.01 . 2 . . . . 9 LEU HB2 . 17946 1 107 . 1 1 9 9 LEU HB3 H 1 1.72 0.01 . 2 . . . . 9 LEU HB3 . 17946 1 108 . 1 1 9 9 LEU HG H 1 1.32 0.01 . 1 . . . . 9 LEU HG . 17946 1 109 . 1 1 9 9 LEU HD11 H 1 0.14 0.01 . 2 . . . . 9 LEU HD1# . 17946 1 110 . 1 1 9 9 LEU HD12 H 1 0.14 0.01 . 2 . . . . 9 LEU HD1# . 17946 1 111 . 1 1 9 9 LEU HD13 H 1 0.14 0.01 . 2 . . . . 9 LEU HD1# . 17946 1 112 . 1 1 9 9 LEU HD21 H 1 0.45 0.01 . 2 . . . . 9 LEU HD2# . 17946 1 113 . 1 1 9 9 LEU HD22 H 1 0.45 0.01 . 2 . . . . 9 LEU HD2# . 17946 1 114 . 1 1 9 9 LEU HD23 H 1 0.45 0.01 . 2 . . . . 9 LEU HD2# . 17946 1 115 . 1 1 9 9 LEU C C 13 176.58 0.03 . 1 . . . . 9 LEU C . 17946 1 116 . 1 1 9 9 LEU CA C 13 54.07 0.05 . 1 . . . . 9 LEU CA . 17946 1 117 . 1 1 9 9 LEU CB C 13 45.01 0.13 . 1 . . . . 9 LEU CB . 17946 1 118 . 1 1 9 9 LEU CG C 13 29.31 0.16 . 1 . . . . 9 LEU CG . 17946 1 119 . 1 1 9 9 LEU CD1 C 13 25.19 0.11 . 2 . . . . 9 LEU CD1 . 17946 1 120 . 1 1 9 9 LEU CD2 C 13 26.44 0.09 . 2 . . . . 9 LEU CD2 . 17946 1 121 . 1 1 9 9 LEU N N 15 124.08 0.05 . 1 . . . . 9 LEU N . 17946 1 122 . 1 1 10 10 ALA H H 1 8.46 0.02 . 1 . . . . 10 ALA H . 17946 1 123 . 1 1 10 10 ALA HA H 1 4.85 0.01 . 1 . . . . 10 ALA HA . 17946 1 124 . 1 1 10 10 ALA HB1 H 1 1.36 0.01 . 1 . . . . 10 ALA HB# . 17946 1 125 . 1 1 10 10 ALA HB2 H 1 1.36 0.01 . 1 . . . . 10 ALA HB# . 17946 1 126 . 1 1 10 10 ALA HB3 H 1 1.36 0.01 . 1 . . . . 10 ALA HB# . 17946 1 127 . 1 1 10 10 ALA C C 13 175.68 0.07 . 1 . . . . 10 ALA C . 17946 1 128 . 1 1 10 10 ALA CA C 13 50.31 0.11 . 1 . . . . 10 ALA CA . 17946 1 129 . 1 1 10 10 ALA CB C 13 18.78 0.18 . 1 . . . . 10 ALA CB . 17946 1 130 . 1 1 10 10 ALA N N 15 125.19 0.08 . 1 . . . . 10 ALA N . 17946 1 131 . 1 1 11 11 ASN H H 1 8.37 0.01 . 1 . . . . 11 ASN H . 17946 1 132 . 1 1 11 11 ASN HA H 1 4.66 0.01 . 1 . . . . 11 ASN HA . 17946 1 133 . 1 1 11 11 ASN HB2 H 1 2.81 0.02 . 2 . . . . 11 ASN HB2 . 17946 1 134 . 1 1 11 11 ASN HB3 H 1 2.93 0.01 . 2 . . . . 11 ASN HB3 . 17946 1 135 . 1 1 11 11 ASN HD21 H 1 6.98 0.01 . 2 . . . . 11 ASN HD21 . 17946 1 136 . 1 1 11 11 ASN HD22 H 1 7.46 0.00 . 2 . . . . 11 ASN HD22 . 17946 1 137 . 1 1 11 11 ASN C C 13 177.72 0.01 . 1 . . . . 11 ASN C . 17946 1 138 . 1 1 11 11 ASN CA C 13 54.52 0.13 . 1 . . . . 11 ASN CA . 17946 1 139 . 1 1 11 11 ASN CB C 13 38.01 0.15 . 1 . . . . 11 ASN CB . 17946 1 140 . 1 1 11 11 ASN CG C 13 175.90 0.02 . 1 . . . . 11 ASN CG . 17946 1 141 . 1 1 11 11 ASN N N 15 113.84 0.05 . 1 . . . . 11 ASN N . 17946 1 142 . 1 1 11 11 ASN ND2 N 15 111.11 0.21 . 1 . . . . 11 ASN ND2 . 17946 1 143 . 1 1 12 12 ASN H H 1 9.33 0.01 . 1 . . . . 12 ASN H . 17946 1 144 . 1 1 12 12 ASN HA H 1 4.45 0.01 . 1 . . . . 12 ASN HA . 17946 1 145 . 1 1 12 12 ASN HB2 H 1 3.13 0.01 . 2 . . . . 12 ASN HB2 . 17946 1 146 . 1 1 12 12 ASN HB3 H 1 3.23 0.01 . 2 . . . . 12 ASN HB3 . 17946 1 147 . 1 1 12 12 ASN HD21 H 1 7.12 0.01 . 2 . . . . 12 ASN HD21 . 17946 1 148 . 1 1 12 12 ASN HD22 H 1 7.74 0.01 . 2 . . . . 12 ASN HD22 . 17946 1 149 . 1 1 12 12 ASN C C 13 173.80 0.05 . 1 . . . . 12 ASN C . 17946 1 150 . 1 1 12 12 ASN CA C 13 54.85 0.18 . 1 . . . . 12 ASN CA . 17946 1 151 . 1 1 12 12 ASN CB C 13 37.62 0.10 . 1 . . . . 12 ASN CB . 17946 1 152 . 1 1 12 12 ASN CG C 13 178.55 0.02 . 1 . . . . 12 ASN CG . 17946 1 153 . 1 1 12 12 ASN N N 15 116.94 0.09 . 1 . . . . 12 ASN N . 17946 1 154 . 1 1 12 12 ASN ND2 N 15 114.37 0.21 . 1 . . . . 12 ASN ND2 . 17946 1 155 . 1 1 13 13 ARG H H 1 8.73 0.01 . 1 . . . . 13 ARG H . 17946 1 156 . 1 1 13 13 ARG HA H 1 3.83 0.01 . 1 . . . . 13 ARG HA . 17946 1 157 . 1 1 13 13 ARG C C 13 175.53 0.05 . 1 . . . . 13 ARG C . 17946 1 158 . 1 1 13 13 ARG CA C 13 57.95 0.10 . 1 . . . . 13 ARG CA . 17946 1 159 . 1 1 13 13 ARG CB C 13 28.26 0.19 . 1 . . . . 13 ARG CB . 17946 1 160 . 1 1 13 13 ARG CG C 13 28.64 0.00 . 1 . . . . 13 ARG CG . 17946 1 161 . 1 1 13 13 ARG CD C 13 43.99 0.00 . 1 . . . . 13 ARG CD . 17946 1 162 . 1 1 13 13 ARG N N 15 108.17 0.04 . 1 . . . . 13 ARG N . 17946 1 163 . 1 1 14 14 VAL H H 1 7.17 0.00 . 1 . . . . 14 VAL H . 17946 1 164 . 1 1 14 14 VAL HA H 1 3.71 0.01 . 1 . . . . 14 VAL HA . 17946 1 165 . 1 1 14 14 VAL HB H 1 2.00 0.01 . 1 . . . . 14 VAL HB . 17946 1 166 . 1 1 14 14 VAL HG11 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1# . 17946 1 167 . 1 1 14 14 VAL HG12 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1# . 17946 1 168 . 1 1 14 14 VAL HG13 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1# . 17946 1 169 . 1 1 14 14 VAL HG21 H 1 1.41 0.01 . 2 . . . . 14 VAL HG2# . 17946 1 170 . 1 1 14 14 VAL HG22 H 1 1.41 0.01 . 2 . . . . 14 VAL HG2# . 17946 1 171 . 1 1 14 14 VAL HG23 H 1 1.41 0.01 . 2 . . . . 14 VAL HG2# . 17946 1 172 . 1 1 14 14 VAL C C 13 176.93 0.00 . 1 . . . . 14 VAL C . 17946 1 173 . 1 1 14 14 VAL CA C 13 65.91 0.24 . 1 . . . . 14 VAL CA . 17946 1 174 . 1 1 14 14 VAL CB C 13 33.05 0.25 . 1 . . . . 14 VAL CB . 17946 1 175 . 1 1 14 14 VAL CG1 C 13 21.84 0.12 . 2 . . . . 14 VAL CG1 . 17946 1 176 . 1 1 14 14 VAL CG2 C 13 23.65 0.16 . 2 . . . . 14 VAL CG2 . 17946 1 177 . 1 1 14 14 VAL N N 15 120.80 0.07 . 1 . . . . 14 VAL N . 17946 1 178 . 1 1 15 15 ILE HA H 1 5.35 0.02 . 1 . . . . 15 ILE HA . 17946 1 179 . 1 1 15 15 ILE HB H 1 2.02 0.00 . 1 . . . . 15 ILE HB . 17946 1 180 . 1 1 15 15 ILE HG12 H 1 0.79 0.01 . 2 . . . . 15 ILE HG12 . 17946 1 181 . 1 1 15 15 ILE HG13 H 1 1.46 0.00 . 2 . . . . 15 ILE HG13 . 17946 1 182 . 1 1 15 15 ILE HG21 H 1 1.17 0.01 . 1 . . . . 15 ILE HG2# . 17946 1 183 . 1 1 15 15 ILE HG22 H 1 1.17 0.01 . 1 . . . . 15 ILE HG2# . 17946 1 184 . 1 1 15 15 ILE HG23 H 1 1.17 0.01 . 1 . . . . 15 ILE HG2# . 17946 1 185 . 1 1 15 15 ILE HD11 H 1 0.48 0.02 . 1 . . . . 15 ILE HD1# . 17946 1 186 . 1 1 15 15 ILE HD12 H 1 0.48 0.02 . 1 . . . . 15 ILE HD1# . 17946 1 187 . 1 1 15 15 ILE HD13 H 1 0.48 0.02 . 1 . . . . 15 ILE HD1# . 17946 1 188 . 1 1 15 15 ILE C C 13 176.37 0.00 . 1 . . . . 15 ILE C . 17946 1 189 . 1 1 15 15 ILE CA C 13 60.25 0.09 . 1 . . . . 15 ILE CA . 17946 1 190 . 1 1 15 15 ILE CB C 13 42.67 0.11 . 1 . . . . 15 ILE CB . 17946 1 191 . 1 1 15 15 ILE CG1 C 13 26.77 0.36 . 1 . . . . 15 ILE CG1 . 17946 1 192 . 1 1 15 15 ILE CG2 C 13 17.93 0.19 . 1 . . . . 15 ILE CG2 . 17946 1 193 . 1 1 15 15 ILE CD1 C 13 15.14 0.14 . 1 . . . . 15 ILE CD1 . 17946 1 194 . 1 1 16 16 GLY H H 1 7.32 0.01 . 1 . . . . 16 GLY H . 17946 1 195 . 1 1 16 16 GLY HA2 H 1 4.04 0.01 . 2 . . . . 16 GLY HA2 . 17946 1 196 . 1 1 16 16 GLY HA3 H 1 4.61 0.01 . 2 . . . . 16 GLY HA3 . 17946 1 197 . 1 1 16 16 GLY C C 13 169.89 0.00 . 1 . . . . 16 GLY C . 17946 1 198 . 1 1 16 16 GLY CA C 13 45.73 0.19 . 1 . . . . 16 GLY CA . 17946 1 199 . 1 1 16 16 GLY N N 15 109.85 0.08 . 1 . . . . 16 GLY N . 17946 1 200 . 1 1 17 17 LEU H H 1 8.36 0.02 . 1 . . . . 17 LEU H . 17946 1 201 . 1 1 17 17 LEU HA H 1 4.39 0.01 . 1 . . . . 17 LEU HA . 17946 1 202 . 1 1 17 17 LEU HD11 H 1 0.67 0.01 . 2 . . . . 17 LEU HD1# . 17946 1 203 . 1 1 17 17 LEU HD12 H 1 0.67 0.01 . 2 . . . . 17 LEU HD1# . 17946 1 204 . 1 1 17 17 LEU HD13 H 1 0.67 0.01 . 2 . . . . 17 LEU HD1# . 17946 1 205 . 1 1 17 17 LEU HD21 H 1 0.72 0.03 . 2 . . . . 17 LEU HD2# . 17946 1 206 . 1 1 17 17 LEU HD22 H 1 0.72 0.03 . 2 . . . . 17 LEU HD2# . 17946 1 207 . 1 1 17 17 LEU HD23 H 1 0.72 0.03 . 2 . . . . 17 LEU HD2# . 17946 1 208 . 1 1 17 17 LEU C C 13 174.17 0.00 . 1 . . . . 17 LEU C . 17946 1 209 . 1 1 17 17 LEU CA C 13 55.67 0.12 . 1 . . . . 17 LEU CA . 17946 1 210 . 1 1 17 17 LEU CB C 13 44.23 0.04 . 1 . . . . 17 LEU CB . 17946 1 211 . 1 1 17 17 LEU CD1 C 13 22.52 0.03 . 2 . . . . 17 LEU CD1 . 17946 1 212 . 1 1 17 17 LEU CD2 C 13 25.67 0.03 . 2 . . . . 17 LEU CD2 . 17946 1 213 . 1 1 17 17 LEU N N 15 120.40 0.10 . 1 . . . . 17 LEU N . 17946 1 214 . 1 1 18 18 ASP H H 1 10.48 0.01 . 1 . . . . 18 ASP H . 17946 1 215 . 1 1 18 18 ASP HA H 1 4.22 0.01 . 1 . . . . 18 ASP HA . 17946 1 216 . 1 1 18 18 ASP HB2 H 1 2.36 0.00 . 2 . . . . 18 ASP HB2 . 17946 1 217 . 1 1 18 18 ASP HB3 H 1 2.84 0.01 . 2 . . . . 18 ASP HB3 . 17946 1 218 . 1 1 18 18 ASP C C 13 174.95 0.01 . 1 . . . . 18 ASP C . 17946 1 219 . 1 1 18 18 ASP CA C 13 55.74 0.19 . 1 . . . . 18 ASP CA . 17946 1 220 . 1 1 18 18 ASP CB C 13 39.07 0.13 . 1 . . . . 18 ASP CB . 17946 1 221 . 1 1 18 18 ASP N N 15 131.88 0.11 . 1 . . . . 18 ASP N . 17946 1 222 . 1 1 19 19 ASN H H 1 9.54 0.01 . 1 . . . . 19 ASN H . 17946 1 223 . 1 1 19 19 ASN HA H 1 4.19 0.01 . 1 . . . . 19 ASN HA . 17946 1 224 . 1 1 19 19 ASN HB2 H 1 2.46 0.01 . 2 . . . . 19 ASN HB2 . 17946 1 225 . 1 1 19 19 ASN HB3 H 1 3.12 0.01 . 2 . . . . 19 ASN HB3 . 17946 1 226 . 1 1 19 19 ASN HD21 H 1 6.66 0.01 . 2 . . . . 19 ASN HD21 . 17946 1 227 . 1 1 19 19 ASN HD22 H 1 7.43 0.01 . 2 . . . . 19 ASN HD22 . 17946 1 228 . 1 1 19 19 ASN C C 13 173.99 0.03 . 1 . . . . 19 ASN C . 17946 1 229 . 1 1 19 19 ASN CA C 13 54.63 0.27 . 1 . . . . 19 ASN CA . 17946 1 230 . 1 1 19 19 ASN CB C 13 39.43 0.08 . 1 . . . . 19 ASN CB . 17946 1 231 . 1 1 19 19 ASN CG C 13 178.43 0.03 . 1 . . . . 19 ASN CG . 17946 1 232 . 1 1 19 19 ASN N N 15 113.39 0.06 . 1 . . . . 19 ASN N . 17946 1 233 . 1 1 19 19 ASN ND2 N 15 109.88 0.18 . 1 . . . . 19 ASN ND2 . 17946 1 234 . 1 1 20 20 LYS H H 1 7.63 0.01 . 1 . . . . 20 LYS H . 17946 1 235 . 1 1 20 20 LYS HA H 1 4.43 0.01 . 1 . . . . 20 LYS HA . 17946 1 236 . 1 1 20 20 LYS HB2 H 1 1.60 0.02 . 2 . . . . 20 LYS HB2 . 17946 1 237 . 1 1 20 20 LYS HB3 H 1 1.76 0.01 . 2 . . . . 20 LYS HB3 . 17946 1 238 . 1 1 20 20 LYS HG2 H 1 1.37 0.02 . 2 . . . . 20 LYS HG2 . 17946 1 239 . 1 1 20 20 LYS HG3 H 1 1.37 0.02 . 2 . . . . 20 LYS HG3 . 17946 1 240 . 1 1 20 20 LYS HD2 H 1 1.60 0.01 . 2 . . . . 20 LYS HD2 . 17946 1 241 . 1 1 20 20 LYS HD3 H 1 1.60 0.01 . 2 . . . . 20 LYS HD3 . 17946 1 242 . 1 1 20 20 LYS HE2 H 1 2.95 0.01 . 2 . . . . 20 LYS HE2 . 17946 1 243 . 1 1 20 20 LYS HE3 H 1 2.95 0.01 . 2 . . . . 20 LYS HE3 . 17946 1 244 . 1 1 20 20 LYS C C 13 175.97 0.01 . 1 . . . . 20 LYS C . 17946 1 245 . 1 1 20 20 LYS CA C 13 54.27 0.10 . 1 . . . . 20 LYS CA . 17946 1 246 . 1 1 20 20 LYS CB C 13 35.67 0.21 . 1 . . . . 20 LYS CB . 17946 1 247 . 1 1 20 20 LYS CG C 13 24.57 0.18 . 1 . . . . 20 LYS CG . 17946 1 248 . 1 1 20 20 LYS CD C 13 28.99 0.06 . 1 . . . . 20 LYS CD . 17946 1 249 . 1 1 20 20 LYS CE C 13 42.17 0.00 . 1 . . . . 20 LYS CE . 17946 1 250 . 1 1 20 20 LYS N N 15 117.47 0.04 . 1 . . . . 20 LYS N . 17946 1 251 . 1 1 21 21 MET H H 1 8.45 0.01 . 1 . . . . 21 MET H . 17946 1 252 . 1 1 21 21 MET HA H 1 4.41 0.01 . 1 . . . . 21 MET HA . 17946 1 253 . 1 1 21 21 MET HB2 H 1 2.09 0.02 . 2 . . . . 21 MET HB2 . 17946 1 254 . 1 1 21 21 MET HB3 H 1 2.26 0.00 . 2 . . . . 21 MET HB3 . 17946 1 255 . 1 1 21 21 MET HE1 H 1 1.81 0.01 . 1 . . . . 21 MET HE* . 17946 1 256 . 1 1 21 21 MET HE2 H 1 1.81 0.01 . 1 . . . . 21 MET HE* . 17946 1 257 . 1 1 21 21 MET HE3 H 1 1.81 0.01 . 1 . . . . 21 MET HE* . 17946 1 258 . 1 1 21 21 MET C C 13 175.91 0.00 . 1 . . . . 21 MET C . 17946 1 259 . 1 1 21 21 MET CA C 13 52.10 0.05 . 1 . . . . 21 MET CA . 17946 1 260 . 1 1 21 21 MET CB C 13 31.78 0.33 . 1 . . . . 21 MET CB . 17946 1 261 . 1 1 21 21 MET CE C 13 17.07 0.04 . 1 . . . . 21 MET CE . 17946 1 262 . 1 1 21 21 MET N N 15 120.95 0.05 . 1 . . . . 21 MET N . 17946 1 263 . 1 1 22 22 PRO HA H 1 4.51 0.01 . 1 . . . . 22 PRO HA . 17946 1 264 . 1 1 22 22 PRO HB2 H 1 2.04 0.02 . 2 . . . . 22 PRO HB2 . 17946 1 265 . 1 1 22 22 PRO HB3 H 1 2.38 0.02 . 2 . . . . 22 PRO HB3 . 17946 1 266 . 1 1 22 22 PRO HG2 H 1 1.58 0.03 . 2 . . . . 22 PRO HG2 . 17946 1 267 . 1 1 22 22 PRO HG3 H 1 1.64 0.03 . 2 . . . . 22 PRO HG3 . 17946 1 268 . 1 1 22 22 PRO HD2 H 1 3.27 0.02 . 2 . . . . 22 PRO HD2 . 17946 1 269 . 1 1 22 22 PRO HD3 H 1 4.01 0.01 . 2 . . . . 22 PRO HD3 . 17946 1 270 . 1 1 22 22 PRO C C 13 173.65 0.00 . 1 . . . . 22 PRO C . 17946 1 271 . 1 1 22 22 PRO CA C 13 62.41 0.27 . 1 . . . . 22 PRO CA . 17946 1 272 . 1 1 22 22 PRO CB C 13 29.15 0.20 . 1 . . . . 22 PRO CB . 17946 1 273 . 1 1 22 22 PRO CG C 13 27.06 0.20 . 1 . . . . 22 PRO CG . 17946 1 274 . 1 1 22 22 PRO CD C 13 49.46 0.12 . 1 . . . . 22 PRO CD . 17946 1 275 . 1 1 23 23 TRP H H 1 7.07 0.01 . 1 . . . . 23 TRP H . 17946 1 276 . 1 1 23 23 TRP HA H 1 4.80 0.01 . 1 . . . . 23 TRP HA . 17946 1 277 . 1 1 23 23 TRP HB2 H 1 2.93 0.01 . 2 . . . . 23 TRP HB2 . 17946 1 278 . 1 1 23 23 TRP HB3 H 1 3.38 0.01 . 2 . . . . 23 TRP HB3 . 17946 1 279 . 1 1 23 23 TRP C C 13 173.68 0.02 . 1 . . . . 23 TRP C . 17946 1 280 . 1 1 23 23 TRP CA C 13 57.31 0.12 . 1 . . . . 23 TRP CA . 17946 1 281 . 1 1 23 23 TRP CB C 13 29.64 0.18 . 1 . . . . 23 TRP CB . 17946 1 282 . 1 1 23 23 TRP N N 15 114.89 0.06 . 1 . . . . 23 TRP N . 17946 1 283 . 1 1 23 23 TRP NE1 N 15 131.71 0.13 . 1 . . . . 23 TRP NE1 . 17946 1 284 . 1 1 24 24 HIS H H 1 8.99 0.01 . 1 . . . . 24 HIS H . 17946 1 285 . 1 1 24 24 HIS HA H 1 4.82 0.01 . 1 . . . . 24 HIS HA . 17946 1 286 . 1 1 24 24 HIS HB2 H 1 2.93 0.01 . 2 . . . . 24 HIS HB2 . 17946 1 287 . 1 1 24 24 HIS HB3 H 1 3.17 0.01 . 2 . . . . 24 HIS HB3 . 17946 1 288 . 1 1 24 24 HIS C C 13 173.02 0.00 . 1 . . . . 24 HIS C . 17946 1 289 . 1 1 24 24 HIS CA C 13 56.72 0.16 . 1 . . . . 24 HIS CA . 17946 1 290 . 1 1 24 24 HIS CB C 13 30.90 0.19 . 1 . . . . 24 HIS CB . 17946 1 291 . 1 1 24 24 HIS N N 15 118.04 0.10 . 1 . . . . 24 HIS N . 17946 1 292 . 1 1 25 25 LEU H H 1 9.33 0.01 . 1 . . . . 25 LEU H . 17946 1 293 . 1 1 25 25 LEU HA H 1 5.06 0.01 . 1 . . . . 25 LEU HA . 17946 1 294 . 1 1 25 25 LEU HB2 H 1 1.32 0.01 . 2 . . . . 25 LEU HB2 . 17946 1 295 . 1 1 25 25 LEU HB3 H 1 1.63 0.03 . 2 . . . . 25 LEU HB3 . 17946 1 296 . 1 1 25 25 LEU HD11 H 1 0.47 0.01 . 2 . . . . 25 LEU HD1# . 17946 1 297 . 1 1 25 25 LEU HD12 H 1 0.47 0.01 . 2 . . . . 25 LEU HD1# . 17946 1 298 . 1 1 25 25 LEU HD13 H 1 0.47 0.01 . 2 . . . . 25 LEU HD1# . 17946 1 299 . 1 1 25 25 LEU HD21 H 1 1.04 0.01 . 2 . . . . 25 LEU HD2# . 17946 1 300 . 1 1 25 25 LEU HD22 H 1 1.04 0.01 . 2 . . . . 25 LEU HD2# . 17946 1 301 . 1 1 25 25 LEU HD23 H 1 1.04 0.01 . 2 . . . . 25 LEU HD2# . 17946 1 302 . 1 1 25 25 LEU C C 13 179.46 0.00 . 1 . . . . 25 LEU C . 17946 1 303 . 1 1 25 25 LEU CA C 13 51.23 0.20 . 1 . . . . 25 LEU CA . 17946 1 304 . 1 1 25 25 LEU CB C 13 44.49 0.00 . 1 . . . . 25 LEU CB . 17946 1 305 . 1 1 25 25 LEU CD1 C 13 26.44 0.18 . 2 . . . . 25 LEU CD1 . 17946 1 306 . 1 1 25 25 LEU CD2 C 13 24.82 0.09 . 2 . . . . 25 LEU CD2 . 17946 1 307 . 1 1 25 25 LEU N N 15 127.55 0.15 . 1 . . . . 25 LEU N . 17946 1 308 . 1 1 26 26 PRO HA H 1 3.95 0.01 . 1 . . . . 26 PRO HA . 17946 1 309 . 1 1 26 26 PRO HB2 H 1 1.92 0.02 . 2 . . . . 26 PRO HB2 . 17946 1 310 . 1 1 26 26 PRO HB3 H 1 2.26 0.02 . 2 . . . . 26 PRO HB3 . 17946 1 311 . 1 1 26 26 PRO HG2 H 1 1.83 0.00 . 2 . . . . 26 PRO HG2 . 17946 1 312 . 1 1 26 26 PRO HG3 H 1 1.92 0.00 . 2 . . . . 26 PRO HG3 . 17946 1 313 . 1 1 26 26 PRO HD2 H 1 3.58 0.02 . 2 . . . . 26 PRO HD2 . 17946 1 314 . 1 1 26 26 PRO HD3 H 1 3.58 0.02 . 2 . . . . 26 PRO HD3 . 17946 1 315 . 1 1 26 26 PRO C C 13 179.41 0.00 . 1 . . . . 26 PRO C . 17946 1 316 . 1 1 26 26 PRO CA C 13 65.43 0.10 . 1 . . . . 26 PRO CA . 17946 1 317 . 1 1 26 26 PRO CB C 13 31.78 0.22 . 1 . . . . 26 PRO CB . 17946 1 318 . 1 1 26 26 PRO CG C 13 27.56 0.00 . 1 . . . . 26 PRO CG . 17946 1 319 . 1 1 26 26 PRO CD C 13 50.39 0.28 . 1 . . . . 26 PRO CD . 17946 1 320 . 1 1 27 27 ALA H H 1 9.82 0.01 . 1 . . . . 27 ALA H . 17946 1 321 . 1 1 27 27 ALA HA H 1 4.04 0.01 . 1 . . . . 27 ALA HA . 17946 1 322 . 1 1 27 27 ALA HB1 H 1 1.28 0.01 . 1 . . . . 27 ALA HB# . 17946 1 323 . 1 1 27 27 ALA HB2 H 1 1.28 0.01 . 1 . . . . 27 ALA HB# . 17946 1 324 . 1 1 27 27 ALA HB3 H 1 1.28 0.01 . 1 . . . . 27 ALA HB# . 17946 1 325 . 1 1 27 27 ALA C C 13 180.41 0.01 . 1 . . . . 27 ALA C . 17946 1 326 . 1 1 27 27 ALA CA C 13 54.87 0.12 . 1 . . . . 27 ALA CA . 17946 1 327 . 1 1 27 27 ALA CB C 13 17.99 0.16 . 1 . . . . 27 ALA CB . 17946 1 328 . 1 1 27 27 ALA N N 15 120.63 0.04 . 1 . . . . 27 ALA N . 17946 1 329 . 1 1 28 28 GLU H H 1 7.28 0.01 . 1 . . . . 28 GLU H . 17946 1 330 . 1 1 28 28 GLU HA H 1 3.55 0.00 . 1 . . . . 28 GLU HA . 17946 1 331 . 1 1 28 28 GLU HB2 H 1 1.38 0.00 . 2 . . . . 28 GLU HB2 . 17946 1 332 . 1 1 28 28 GLU HB3 H 1 1.38 0.00 . 2 . . . . 28 GLU HB3 . 17946 1 333 . 1 1 28 28 GLU HG2 H 1 1.66 0.01 . 2 . . . . 28 GLU HG2 . 17946 1 334 . 1 1 28 28 GLU HG3 H 1 1.65 0.01 . 2 . . . . 28 GLU HG3 . 17946 1 335 . 1 1 28 28 GLU C C 13 178.76 0.01 . 1 . . . . 28 GLU C . 17946 1 336 . 1 1 28 28 GLU CA C 13 60.13 0.11 . 1 . . . . 28 GLU CA . 17946 1 337 . 1 1 28 28 GLU CB C 13 30.54 0.09 . 1 . . . . 28 GLU CB . 17946 1 338 . 1 1 28 28 GLU CG C 13 40.30 0.24 . 1 . . . . 28 GLU CG . 17946 1 339 . 1 1 28 28 GLU N N 15 124.37 0.06 . 1 . . . . 28 GLU N . 17946 1 340 . 1 1 29 29 LEU H H 1 7.33 0.01 . 1 . . . . 29 LEU H . 17946 1 341 . 1 1 29 29 LEU HA H 1 3.83 0.01 . 1 . . . . 29 LEU HA . 17946 1 342 . 1 1 29 29 LEU HB2 H 1 1.18 0.01 . 2 . . . . 29 LEU HB2 . 17946 1 343 . 1 1 29 29 LEU HB3 H 1 1.69 0.01 . 2 . . . . 29 LEU HB3 . 17946 1 344 . 1 1 29 29 LEU HG H 1 1.45 0.00 . 1 . . . . 29 LEU HG . 17946 1 345 . 1 1 29 29 LEU HD11 H 1 0.06 0.01 . 2 . . . . 29 LEU HD1# . 17946 1 346 . 1 1 29 29 LEU HD12 H 1 0.06 0.01 . 2 . . . . 29 LEU HD1# . 17946 1 347 . 1 1 29 29 LEU HD13 H 1 0.06 0.01 . 2 . . . . 29 LEU HD1# . 17946 1 348 . 1 1 29 29 LEU HD21 H 1 0.51 0.01 . 2 . . . . 29 LEU HD2# . 17946 1 349 . 1 1 29 29 LEU HD22 H 1 0.51 0.01 . 2 . . . . 29 LEU HD2# . 17946 1 350 . 1 1 29 29 LEU HD23 H 1 0.51 0.01 . 2 . . . . 29 LEU HD2# . 17946 1 351 . 1 1 29 29 LEU C C 13 179.79 0.03 . 1 . . . . 29 LEU C . 17946 1 352 . 1 1 29 29 LEU CA C 13 57.19 0.17 . 1 . . . . 29 LEU CA . 17946 1 353 . 1 1 29 29 LEU CB C 13 41.91 0.16 . 1 . . . . 29 LEU CB . 17946 1 354 . 1 1 29 29 LEU CG C 13 26.96 0.13 . 1 . . . . 29 LEU CG . 17946 1 355 . 1 1 29 29 LEU CD1 C 13 22.79 0.18 . 2 . . . . 29 LEU CD1 . 17946 1 356 . 1 1 29 29 LEU CD2 C 13 25.24 0.13 . 2 . . . . 29 LEU CD2 . 17946 1 357 . 1 1 29 29 LEU N N 15 117.73 0.13 . 1 . . . . 29 LEU N . 17946 1 358 . 1 1 30 30 GLN H H 1 7.16 0.01 . 1 . . . . 30 GLN H . 17946 1 359 . 1 1 30 30 GLN HA H 1 3.89 0.01 . 1 . . . . 30 GLN HA . 17946 1 360 . 1 1 30 30 GLN HB2 H 1 2.09 0.02 . 2 . . . . 30 GLN HB2 . 17946 1 361 . 1 1 30 30 GLN HB3 H 1 2.09 0.02 . 2 . . . . 30 GLN HB3 . 17946 1 362 . 1 1 30 30 GLN HG2 H 1 2.40 0.01 . 2 . . . . 30 GLN HG2 . 17946 1 363 . 1 1 30 30 GLN HG3 H 1 2.40 0.01 . 2 . . . . 30 GLN HG3 . 17946 1 364 . 1 1 30 30 GLN HE21 H 1 7.03 0.00 . 2 . . . . 30 GLN HE21 . 17946 1 365 . 1 1 30 30 GLN HE22 H 1 7.81 0.01 . 2 . . . . 30 GLN HE22 . 17946 1 366 . 1 1 30 30 GLN C C 13 178.85 0.01 . 1 . . . . 30 GLN C . 17946 1 367 . 1 1 30 30 GLN CA C 13 57.98 0.13 . 1 . . . . 30 GLN CA . 17946 1 368 . 1 1 30 30 GLN CB C 13 27.48 0.17 . 1 . . . . 30 GLN CB . 17946 1 369 . 1 1 30 30 GLN CG C 13 33.34 0.20 . 1 . . . . 30 GLN CG . 17946 1 370 . 1 1 30 30 GLN CD C 13 179.70 0.03 . 1 . . . . 30 GLN CD . 17946 1 371 . 1 1 30 30 GLN N N 15 115.25 0.08 . 1 . . . . 30 GLN N . 17946 1 372 . 1 1 30 30 GLN NE2 N 15 114.58 0.15 . 1 . . . . 30 GLN NE2 . 17946 1 373 . 1 1 31 31 LEU H H 1 7.43 0.01 . 1 . . . . 31 LEU H . 17946 1 374 . 1 1 31 31 LEU HA H 1 3.84 0.01 . 1 . . . . 31 LEU HA . 17946 1 375 . 1 1 31 31 LEU HB2 H 1 1.55 0.01 . 2 . . . . 31 LEU HB2 . 17946 1 376 . 1 1 31 31 LEU HB3 H 1 1.96 0.01 . 2 . . . . 31 LEU HB3 . 17946 1 377 . 1 1 31 31 LEU HG H 1 1.54 0.01 . 1 . . . . 31 LEU HG . 17946 1 378 . 1 1 31 31 LEU HD11 H 1 0.57 0.01 . 2 . . . . 31 LEU HD1# . 17946 1 379 . 1 1 31 31 LEU HD12 H 1 0.57 0.01 . 2 . . . . 31 LEU HD1# . 17946 1 380 . 1 1 31 31 LEU HD13 H 1 0.57 0.01 . 2 . . . . 31 LEU HD1# . 17946 1 381 . 1 1 31 31 LEU HD21 H 1 0.74 0.01 . 2 . . . . 31 LEU HD2# . 17946 1 382 . 1 1 31 31 LEU HD22 H 1 0.74 0.01 . 2 . . . . 31 LEU HD2# . 17946 1 383 . 1 1 31 31 LEU HD23 H 1 0.74 0.01 . 2 . . . . 31 LEU HD2# . 17946 1 384 . 1 1 31 31 LEU C C 13 179.73 0.03 . 1 . . . . 31 LEU C . 17946 1 385 . 1 1 31 31 LEU CA C 13 58.46 0.26 . 1 . . . . 31 LEU CA . 17946 1 386 . 1 1 31 31 LEU CB C 13 40.37 0.12 . 1 . . . . 31 LEU CB . 17946 1 387 . 1 1 31 31 LEU CG C 13 26.82 0.15 . 1 . . . . 31 LEU CG . 17946 1 388 . 1 1 31 31 LEU CD1 C 13 21.97 0.16 . 2 . . . . 31 LEU CD1 . 17946 1 389 . 1 1 31 31 LEU CD2 C 13 25.83 0.27 . 2 . . . . 31 LEU CD2 . 17946 1 390 . 1 1 31 31 LEU N N 15 123.39 0.10 . 1 . . . . 31 LEU N . 17946 1 391 . 1 1 32 32 PHE H H 1 7.55 0.01 . 1 . . . . 32 PHE H . 17946 1 392 . 1 1 32 32 PHE HA H 1 3.85 0.01 . 1 . . . . 32 PHE HA . 17946 1 393 . 1 1 32 32 PHE HB2 H 1 2.65 0.01 . 2 . . . . 32 PHE HB2 . 17946 1 394 . 1 1 32 32 PHE HB3 H 1 3.18 0.01 . 2 . . . . 32 PHE HB3 . 17946 1 395 . 1 1 32 32 PHE C C 13 178.13 0.00 . 1 . . . . 32 PHE C . 17946 1 396 . 1 1 32 32 PHE CA C 13 61.18 0.07 . 1 . . . . 32 PHE CA . 17946 1 397 . 1 1 32 32 PHE CB C 13 37.66 0.11 . 1 . . . . 32 PHE CB . 17946 1 398 . 1 1 32 32 PHE N N 15 121.56 0.11 . 1 . . . . 32 PHE N . 17946 1 399 . 1 1 33 33 LYS H H 1 8.54 0.01 . 1 . . . . 33 LYS H . 17946 1 400 . 1 1 33 33 LYS HA H 1 3.45 0.01 . 1 . . . . 33 LYS HA . 17946 1 401 . 1 1 33 33 LYS HB2 H 1 1.84 0.01 . 2 . . . . 33 LYS HB2 . 17946 1 402 . 1 1 33 33 LYS HB3 H 1 1.84 0.01 . 2 . . . . 33 LYS HB3 . 17946 1 403 . 1 1 33 33 LYS HD2 H 1 1.69 0.01 . 2 . . . . 33 LYS HD2 . 17946 1 404 . 1 1 33 33 LYS HD3 H 1 1.69 0.01 . 2 . . . . 33 LYS HD3 . 17946 1 405 . 1 1 33 33 LYS C C 13 177.51 0.02 . 1 . . . . 33 LYS C . 17946 1 406 . 1 1 33 33 LYS CA C 13 60.23 0.05 . 1 . . . . 33 LYS CA . 17946 1 407 . 1 1 33 33 LYS CB C 13 33.06 0.08 . 1 . . . . 33 LYS CB . 17946 1 408 . 1 1 33 33 LYS CG C 13 25.33 0.00 . 1 . . . . 33 LYS CG . 17946 1 409 . 1 1 33 33 LYS CD C 13 30.31 0.12 . 1 . . . . 33 LYS CD . 17946 1 410 . 1 1 33 33 LYS N N 15 124.32 0.06 . 1 . . . . 33 LYS N . 17946 1 411 . 1 1 34 34 ARG H H 1 7.96 0.01 . 1 . . . . 34 ARG H . 17946 1 412 . 1 1 34 34 ARG HA H 1 3.85 0.01 . 1 . . . . 34 ARG HA . 17946 1 413 . 1 1 34 34 ARG HB2 H 1 1.82 0.02 . 2 . . . . 34 ARG HB2 . 17946 1 414 . 1 1 34 34 ARG HB3 H 1 1.83 0.01 . 2 . . . . 34 ARG HB3 . 17946 1 415 . 1 1 34 34 ARG HG2 H 1 1.54 0.01 . 2 . . . . 34 ARG HG2 . 17946 1 416 . 1 1 34 34 ARG HG3 H 1 1.54 0.01 . 2 . . . . 34 ARG HG3 . 17946 1 417 . 1 1 34 34 ARG HD2 H 1 3.12 0.01 . 2 . . . . 34 ARG HD2 . 17946 1 418 . 1 1 34 34 ARG HD3 H 1 3.12 0.01 . 2 . . . . 34 ARG HD3 . 17946 1 419 . 1 1 34 34 ARG C C 13 178.59 0.02 . 1 . . . . 34 ARG C . 17946 1 420 . 1 1 34 34 ARG CA C 13 59.28 0.11 . 1 . . . . 34 ARG CA . 17946 1 421 . 1 1 34 34 ARG CB C 13 30.10 0.09 . 1 . . . . 34 ARG CB . 17946 1 422 . 1 1 34 34 ARG CG C 13 27.15 0.11 . 1 . . . . 34 ARG CG . 17946 1 423 . 1 1 34 34 ARG CD C 13 43.64 0.21 . 1 . . . . 34 ARG CD . 17946 1 424 . 1 1 34 34 ARG N N 15 117.94 0.06 . 1 . . . . 34 ARG N . 17946 1 425 . 1 1 35 35 ALA H H 1 7.57 0.01 . 1 . . . . 35 ALA H . 17946 1 426 . 1 1 35 35 ALA HA H 1 4.10 0.01 . 1 . . . . 35 ALA HA . 17946 1 427 . 1 1 35 35 ALA HB1 H 1 1.08 0.00 . 1 . . . . 35 ALA HB# . 17946 1 428 . 1 1 35 35 ALA HB2 H 1 1.08 0.00 . 1 . . . . 35 ALA HB# . 17946 1 429 . 1 1 35 35 ALA HB3 H 1 1.08 0.00 . 1 . . . . 35 ALA HB# . 17946 1 430 . 1 1 35 35 ALA C C 13 177.32 0.01 . 1 . . . . 35 ALA C . 17946 1 431 . 1 1 35 35 ALA CA C 13 53.65 0.18 . 1 . . . . 35 ALA CA . 17946 1 432 . 1 1 35 35 ALA CB C 13 19.50 0.28 . 1 . . . . 35 ALA CB . 17946 1 433 . 1 1 35 35 ALA N N 15 118.49 0.08 . 1 . . . . 35 ALA N . 17946 1 434 . 1 1 36 36 THR H H 1 7.12 0.01 . 1 . . . . 36 THR H . 17946 1 435 . 1 1 36 36 THR HA H 1 3.95 0.01 . 1 . . . . 36 THR HA . 17946 1 436 . 1 1 36 36 THR HB H 1 3.55 0.01 . 1 . . . . 36 THR HB . 17946 1 437 . 1 1 36 36 THR HG21 H 1 0.31 0.01 . 1 . . . . 36 THR HG2# . 17946 1 438 . 1 1 36 36 THR HG22 H 1 0.31 0.01 . 1 . . . . 36 THR HG2# . 17946 1 439 . 1 1 36 36 THR HG23 H 1 0.31 0.01 . 1 . . . . 36 THR HG2# . 17946 1 440 . 1 1 36 36 THR C C 13 174.57 0.01 . 1 . . . . 36 THR C . 17946 1 441 . 1 1 36 36 THR CA C 13 61.79 0.08 . 1 . . . . 36 THR CA . 17946 1 442 . 1 1 36 36 THR CB C 13 71.26 0.21 . 1 . . . . 36 THR CB . 17946 1 443 . 1 1 36 36 THR CG2 C 13 21.40 0.12 . 1 . . . . 36 THR CG2 . 17946 1 444 . 1 1 36 36 THR N N 15 102.83 0.06 . 1 . . . . 36 THR N . 17946 1 445 . 1 1 37 37 LEU H H 1 7.98 0.01 . 1 . . . . 37 LEU H . 17946 1 446 . 1 1 37 37 LEU HA H 1 3.50 0.01 . 1 . . . . 37 LEU HA . 17946 1 447 . 1 1 37 37 LEU HB2 H 1 1.57 0.02 . 2 . . . . 37 LEU HB2 . 17946 1 448 . 1 1 37 37 LEU HB3 H 1 1.60 0.01 . 2 . . . . 37 LEU HB3 . 17946 1 449 . 1 1 37 37 LEU HG H 1 1.30 0.01 . 1 . . . . 37 LEU HG . 17946 1 450 . 1 1 37 37 LEU HD11 H 1 0.84 0.01 . 2 . . . . 37 LEU HD1* . 17946 1 451 . 1 1 37 37 LEU HD12 H 1 0.84 0.01 . 2 . . . . 37 LEU HD1* . 17946 1 452 . 1 1 37 37 LEU HD13 H 1 0.84 0.01 . 2 . . . . 37 LEU HD1* . 17946 1 453 . 1 1 37 37 LEU HD21 H 1 0.84 0.01 . 2 . . . . 37 LEU HD2* . 17946 1 454 . 1 1 37 37 LEU HD22 H 1 0.84 0.01 . 2 . . . . 37 LEU HD2* . 17946 1 455 . 1 1 37 37 LEU HD23 H 1 0.84 0.01 . 2 . . . . 37 LEU HD2* . 17946 1 456 . 1 1 37 37 LEU C C 13 177.68 0.01 . 1 . . . . 37 LEU C . 17946 1 457 . 1 1 37 37 LEU CA C 13 57.76 0.12 . 1 . . . . 37 LEU CA . 17946 1 458 . 1 1 37 37 LEU CB C 13 41.85 0.11 . 1 . . . . 37 LEU CB . 17946 1 459 . 1 1 37 37 LEU CG C 13 24.40 0.24 . 1 . . . . 37 LEU CG . 17946 1 460 . 1 1 37 37 LEU CD1 C 13 24.22 0.23 . 2 . . . . 37 LEU CD1 . 17946 1 461 . 1 1 37 37 LEU CD2 C 13 24.22 0.23 . 2 . . . . 37 LEU CD2 . 17946 1 462 . 1 1 37 37 LEU N N 15 122.95 0.04 . 1 . . . . 37 LEU N . 17946 1 463 . 1 1 38 38 GLY H H 1 7.68 0.01 . 1 . . . . 38 GLY H . 17946 1 464 . 1 1 38 38 GLY HA2 H 1 3.78 0.00 . 2 . . . . 38 GLY HA2 . 17946 1 465 . 1 1 38 38 GLY HA3 H 1 4.19 0.01 . 2 . . . . 38 GLY HA3 . 17946 1 466 . 1 1 38 38 GLY C C 13 173.24 0.05 . 1 . . . . 38 GLY C . 17946 1 467 . 1 1 38 38 GLY CA C 13 45.47 0.06 . 1 . . . . 38 GLY CA . 17946 1 468 . 1 1 38 38 GLY N N 15 109.75 0.04 . 1 . . . . 38 GLY N . 17946 1 469 . 1 1 39 39 LYS H H 1 8.19 0.01 . 1 . . . . 39 LYS H . 17946 1 470 . 1 1 39 39 LYS HA H 1 4.89 0.01 . 1 . . . . 39 LYS HA . 17946 1 471 . 1 1 39 39 LYS HB2 H 1 1.62 0.00 . 2 . . . . 39 LYS HB2 . 17946 1 472 . 1 1 39 39 LYS HB3 H 1 1.87 0.00 . 2 . . . . 39 LYS HB3 . 17946 1 473 . 1 1 39 39 LYS HG2 H 1 0.84 0.00 . 2 . . . . 39 LYS HG2 . 17946 1 474 . 1 1 39 39 LYS HG3 H 1 1.07 0.01 . 2 . . . . 39 LYS HG3 . 17946 1 475 . 1 1 39 39 LYS C C 13 172.49 0.00 . 1 . . . . 39 LYS C . 17946 1 476 . 1 1 39 39 LYS CA C 13 54.15 0.26 . 1 . . . . 39 LYS CA . 17946 1 477 . 1 1 39 39 LYS CB C 13 34.04 0.11 . 1 . . . . 39 LYS CB . 17946 1 478 . 1 1 39 39 LYS CG C 13 24.69 0.00 . 1 . . . . 39 LYS CG . 17946 1 479 . 1 1 39 39 LYS N N 15 122.17 0.07 . 1 . . . . 39 LYS N . 17946 1 480 . 1 1 40 40 PRO HA H 1 5.07 0.02 . 1 . . . . 40 PRO HA . 17946 1 481 . 1 1 40 40 PRO HB2 H 1 1.77 0.01 . 2 . . . . 40 PRO HB2 . 17946 1 482 . 1 1 40 40 PRO HB3 H 1 2.19 0.01 . 2 . . . . 40 PRO HB3 . 17946 1 483 . 1 1 40 40 PRO HG2 H 1 2.18 0.01 . 2 . . . . 40 PRO HG2 . 17946 1 484 . 1 1 40 40 PRO HG3 H 1 2.35 0.01 . 2 . . . . 40 PRO HG3 . 17946 1 485 . 1 1 40 40 PRO HD2 H 1 4.02 0.00 . 2 . . . . 40 PRO HD2 . 17946 1 486 . 1 1 40 40 PRO HD3 H 1 4.02 0.00 . 2 . . . . 40 PRO HD3 . 17946 1 487 . 1 1 40 40 PRO C C 13 175.78 0.03 . 1 . . . . 40 PRO C . 17946 1 488 . 1 1 40 40 PRO CA C 13 62.08 0.18 . 1 . . . . 40 PRO CA . 17946 1 489 . 1 1 40 40 PRO CB C 13 31.08 0.27 . 1 . . . . 40 PRO CB . 17946 1 490 . 1 1 40 40 PRO CG C 13 29.18 0.18 . 1 . . . . 40 PRO CG . 17946 1 491 . 1 1 40 40 PRO CD C 13 49.77 0.16 . 1 . . . . 40 PRO CD . 17946 1 492 . 1 1 41 41 ILE H H 1 8.84 0.01 . 1 . . . . 41 ILE H . 17946 1 493 . 1 1 41 41 ILE HA H 1 5.69 0.01 . 1 . . . . 41 ILE HA . 17946 1 494 . 1 1 41 41 ILE HB H 1 1.75 0.02 . 1 . . . . 41 ILE HB . 17946 1 495 . 1 1 41 41 ILE HG21 H 1 0.75 0.01 . 1 . . . . 41 ILE HG2# . 17946 1 496 . 1 1 41 41 ILE HG22 H 1 0.75 0.01 . 1 . . . . 41 ILE HG2# . 17946 1 497 . 1 1 41 41 ILE HG23 H 1 0.75 0.01 . 1 . . . . 41 ILE HG2# . 17946 1 498 . 1 1 41 41 ILE HD11 H 1 0.80 0.02 . 1 . . . . 41 ILE HD1# . 17946 1 499 . 1 1 41 41 ILE HD12 H 1 0.80 0.02 . 1 . . . . 41 ILE HD1# . 17946 1 500 . 1 1 41 41 ILE HD13 H 1 0.80 0.02 . 1 . . . . 41 ILE HD1# . 17946 1 501 . 1 1 41 41 ILE C C 13 173.53 0.01 . 1 . . . . 41 ILE C . 17946 1 502 . 1 1 41 41 ILE CA C 13 57.38 0.22 . 1 . . . . 41 ILE CA . 17946 1 503 . 1 1 41 41 ILE CB C 13 41.03 0.27 . 1 . . . . 41 ILE CB . 17946 1 504 . 1 1 41 41 ILE CG2 C 13 17.38 0.28 . 1 . . . . 41 ILE CG2 . 17946 1 505 . 1 1 41 41 ILE CD1 C 13 15.46 0.22 . 1 . . . . 41 ILE CD1 . 17946 1 506 . 1 1 41 41 ILE N N 15 115.79 0.07 . 1 . . . . 41 ILE N . 17946 1 507 . 1 1 42 42 VAL H H 1 8.79 0.01 . 1 . . . . 42 VAL H . 17946 1 508 . 1 1 42 42 VAL HA H 1 4.96 0.01 . 1 . . . . 42 VAL HA . 17946 1 509 . 1 1 42 42 VAL HB H 1 1.85 0.02 . 1 . . . . 42 VAL HB . 17946 1 510 . 1 1 42 42 VAL HG11 H 1 0.57 0.01 . 2 . . . . 42 VAL HG1# . 17946 1 511 . 1 1 42 42 VAL HG12 H 1 0.57 0.01 . 2 . . . . 42 VAL HG1# . 17946 1 512 . 1 1 42 42 VAL HG13 H 1 0.57 0.01 . 2 . . . . 42 VAL HG1# . 17946 1 513 . 1 1 42 42 VAL HG21 H 1 0.74 0.00 . 2 . . . . 42 VAL HG2# . 17946 1 514 . 1 1 42 42 VAL HG22 H 1 0.74 0.00 . 2 . . . . 42 VAL HG2# . 17946 1 515 . 1 1 42 42 VAL HG23 H 1 0.74 0.00 . 2 . . . . 42 VAL HG2# . 17946 1 516 . 1 1 42 42 VAL C C 13 174.72 0.00 . 1 . . . . 42 VAL C . 17946 1 517 . 1 1 42 42 VAL CA C 13 60.29 0.11 . 1 . . . . 42 VAL CA . 17946 1 518 . 1 1 42 42 VAL CB C 13 34.20 0.06 . 1 . . . . 42 VAL CB . 17946 1 519 . 1 1 42 42 VAL CG1 C 13 21.78 0.13 . 2 . . . . 42 VAL CG1 . 17946 1 520 . 1 1 42 42 VAL CG2 C 13 22.06 0.12 . 2 . . . . 42 VAL CG2 . 17946 1 521 . 1 1 42 42 VAL N N 15 122.91 0.06 . 1 . . . . 42 VAL N . 17946 1 522 . 1 1 43 43 MET H H 1 9.08 0.02 . 1 . . . . 43 MET H . 17946 1 523 . 1 1 43 43 MET HA H 1 5.86 0.01 . 1 . . . . 43 MET HA . 17946 1 524 . 1 1 43 43 MET HB2 H 1 1.80 0.02 . 2 . . . . 43 MET HB2 . 17946 1 525 . 1 1 43 43 MET HB3 H 1 2.08 0.00 . 2 . . . . 43 MET HB3 . 17946 1 526 . 1 1 43 43 MET HG2 H 1 2.38 0.01 . 2 . . . . 43 MET HG2 . 17946 1 527 . 1 1 43 43 MET HG3 H 1 2.56 0.01 . 2 . . . . 43 MET HG3 . 17946 1 528 . 1 1 43 43 MET HE1 H 1 1.90 0.01 . 1 . . . . 43 MET HE* . 17946 1 529 . 1 1 43 43 MET HE2 H 1 1.90 0.01 . 1 . . . . 43 MET HE* . 17946 1 530 . 1 1 43 43 MET HE3 H 1 1.90 0.01 . 1 . . . . 43 MET HE* . 17946 1 531 . 1 1 43 43 MET C C 13 174.44 0.00 . 1 . . . . 43 MET C . 17946 1 532 . 1 1 43 43 MET CA C 13 52.18 0.20 . 1 . . . . 43 MET CA . 17946 1 533 . 1 1 43 43 MET CB C 13 40.53 0.10 . 1 . . . . 43 MET CB . 17946 1 534 . 1 1 43 43 MET CG C 13 31.54 0.12 . 1 . . . . 43 MET CG . 17946 1 535 . 1 1 43 43 MET CE C 13 18.32 0.02 . 1 . . . . 43 MET CE . 17946 1 536 . 1 1 43 43 MET N N 15 124.20 0.06 . 1 . . . . 43 MET N . 17946 1 537 . 1 1 44 44 GLY H H 1 9.20 0.02 . 1 . . . . 44 GLY H . 17946 1 538 . 1 1 44 44 GLY HA2 H 1 4.03 0.01 . 2 . . . . 44 GLY HA2 . 17946 1 539 . 1 1 44 44 GLY HA3 H 1 4.24 0.01 . 2 . . . . 44 GLY HA3 . 17946 1 540 . 1 1 44 44 GLY C C 13 175.23 0.01 . 1 . . . . 44 GLY C . 17946 1 541 . 1 1 44 44 GLY CA C 13 44.28 0.12 . 1 . . . . 44 GLY CA . 17946 1 542 . 1 1 44 44 GLY N N 15 107.24 0.08 . 1 . . . . 44 GLY N . 17946 1 543 . 1 1 45 45 ARG H H 1 7.60 0.01 . 1 . . . . 45 ARG H . 17946 1 544 . 1 1 45 45 ARG HA H 1 3.87 0.01 . 1 . . . . 45 ARG HA . 17946 1 545 . 1 1 45 45 ARG HB2 H 1 1.69 0.00 . 2 . . . . 45 ARG HB2 . 17946 1 546 . 1 1 45 45 ARG HB3 H 1 1.82 0.02 . 2 . . . . 45 ARG HB3 . 17946 1 547 . 1 1 45 45 ARG C C 13 178.29 0.05 . 1 . . . . 45 ARG C . 17946 1 548 . 1 1 45 45 ARG CA C 13 61.43 0.09 . 1 . . . . 45 ARG CA . 17946 1 549 . 1 1 45 45 ARG CB C 13 29.45 0.07 . 1 . . . . 45 ARG CB . 17946 1 550 . 1 1 45 45 ARG CG C 13 25.64 0.00 . 1 . . . . 45 ARG CG . 17946 1 551 . 1 1 45 45 ARG N N 15 120.75 0.05 . 1 . . . . 45 ARG N . 17946 1 552 . 1 1 46 46 ASN H H 1 7.37 0.01 . 1 . . . . 46 ASN H . 17946 1 553 . 1 1 46 46 ASN HA H 1 4.58 0.02 . 1 . . . . 46 ASN HA . 17946 1 554 . 1 1 46 46 ASN HB2 H 1 3.15 0.01 . 2 . . . . 46 ASN HB2 . 17946 1 555 . 1 1 46 46 ASN HB3 H 1 3.42 0.01 . 2 . . . . 46 ASN HB3 . 17946 1 556 . 1 1 46 46 ASN HD21 H 1 6.85 0.01 . 2 . . . . 46 ASN HD21 . 17946 1 557 . 1 1 46 46 ASN HD22 H 1 7.25 0.01 . 2 . . . . 46 ASN HD22 . 17946 1 558 . 1 1 46 46 ASN C C 13 178.47 0.03 . 1 . . . . 46 ASN C . 17946 1 559 . 1 1 46 46 ASN CA C 13 56.76 0.10 . 1 . . . . 46 ASN CA . 17946 1 560 . 1 1 46 46 ASN CB C 13 35.53 0.09 . 1 . . . . 46 ASN CB . 17946 1 561 . 1 1 46 46 ASN CG C 13 175.10 0.00 . 1 . . . . 46 ASN CG . 17946 1 562 . 1 1 46 46 ASN N N 15 113.67 0.10 . 1 . . . . 46 ASN N . 17946 1 563 . 1 1 46 46 ASN ND2 N 15 109.17 0.17 . 1 . . . . 46 ASN ND2 . 17946 1 564 . 1 1 47 47 THR H H 1 8.11 0.01 . 1 . . . . 47 THR H . 17946 1 565 . 1 1 47 47 THR HA H 1 3.84 0.01 . 1 . . . . 47 THR HA . 17946 1 566 . 1 1 47 47 THR HB H 1 4.27 0.01 . 1 . . . . 47 THR HB . 17946 1 567 . 1 1 47 47 THR HG21 H 1 1.34 0.03 . 1 . . . . 47 THR HG2# . 17946 1 568 . 1 1 47 47 THR HG22 H 1 1.34 0.03 . 1 . . . . 47 THR HG2# . 17946 1 569 . 1 1 47 47 THR HG23 H 1 1.34 0.03 . 1 . . . . 47 THR HG2# . 17946 1 570 . 1 1 47 47 THR C C 13 175.45 0.10 . 1 . . . . 47 THR C . 17946 1 571 . 1 1 47 47 THR CA C 13 68.79 0.35 . 1 . . . . 47 THR CA . 17946 1 572 . 1 1 47 47 THR CB C 13 71.25 0.00 . 1 . . . . 47 THR CB . 17946 1 573 . 1 1 47 47 THR CG2 C 13 19.38 0.09 . 1 . . . . 47 THR CG2 . 17946 1 574 . 1 1 47 47 THR N N 15 119.64 0.10 . 1 . . . . 47 THR N . 17946 1 575 . 1 1 48 48 PHE H H 1 8.23 0.01 . 1 . . . . 48 PHE H . 17946 1 576 . 1 1 48 48 PHE HA H 1 4.33 0.01 . 1 . . . . 48 PHE HA . 17946 1 577 . 1 1 48 48 PHE HB2 H 1 3.11 0.01 . 2 . . . . 48 PHE HB2 . 17946 1 578 . 1 1 48 48 PHE HB3 H 1 3.41 0.00 . 2 . . . . 48 PHE HB3 . 17946 1 579 . 1 1 48 48 PHE C C 13 177.56 0.02 . 1 . . . . 48 PHE C . 17946 1 580 . 1 1 48 48 PHE CA C 13 62.09 0.18 . 1 . . . . 48 PHE CA . 17946 1 581 . 1 1 48 48 PHE CB C 13 38.63 0.35 . 1 . . . . 48 PHE CB . 17946 1 582 . 1 1 48 48 PHE N N 15 122.99 0.28 . 1 . . . . 48 PHE N . 17946 1 583 . 1 1 49 49 GLU H H 1 8.30 0.02 . 1 . . . . 49 GLU H . 17946 1 584 . 1 1 49 49 GLU HA H 1 3.55 0.01 . 1 . . . . 49 GLU HA . 17946 1 585 . 1 1 49 49 GLU HB2 H 1 1.94 0.01 . 2 . . . . 49 GLU HB2 . 17946 1 586 . 1 1 49 49 GLU HB3 H 1 1.94 0.01 . 2 . . . . 49 GLU HB3 . 17946 1 587 . 1 1 49 49 GLU HG2 H 1 2.32 0.01 . 2 . . . . 49 GLU HG2 . 17946 1 588 . 1 1 49 49 GLU HG3 H 1 2.78 0.01 . 2 . . . . 49 GLU HG3 . 17946 1 589 . 1 1 49 49 GLU C C 13 178.44 0.01 . 1 . . . . 49 GLU C . 17946 1 590 . 1 1 49 49 GLU CA C 13 59.19 0.08 . 1 . . . . 49 GLU CA . 17946 1 591 . 1 1 49 49 GLU CB C 13 28.62 0.23 . 1 . . . . 49 GLU CB . 17946 1 592 . 1 1 49 49 GLU CG C 13 37.69 0.23 . 1 . . . . 49 GLU CG . 17946 1 593 . 1 1 49 49 GLU N N 15 117.89 0.08 . 1 . . . . 49 GLU N . 17946 1 594 . 1 1 50 50 SER H H 1 7.99 0.01 . 1 . . . . 50 SER H . 17946 1 595 . 1 1 50 50 SER HA H 1 4.15 0.01 . 1 . . . . 50 SER HA . 17946 1 596 . 1 1 50 50 SER HB2 H 1 4.01 0.01 . 2 . . . . 50 SER HB2 . 17946 1 597 . 1 1 50 50 SER HB3 H 1 4.01 0.01 . 2 . . . . 50 SER HB3 . 17946 1 598 . 1 1 50 50 SER C C 13 175.89 0.01 . 1 . . . . 50 SER C . 17946 1 599 . 1 1 50 50 SER CA C 13 60.66 0.06 . 1 . . . . 50 SER CA . 17946 1 600 . 1 1 50 50 SER CB C 13 63.58 0.27 . 1 . . . . 50 SER CB . 17946 1 601 . 1 1 50 50 SER N N 15 115.04 0.05 . 1 . . . . 50 SER N . 17946 1 602 . 1 1 51 51 ILE H H 1 7.70 0.01 . 1 . . . . 51 ILE H . 17946 1 603 . 1 1 51 51 ILE HA H 1 3.38 0.01 . 1 . . . . 51 ILE HA . 17946 1 604 . 1 1 51 51 ILE HB H 1 1.57 0.02 . 1 . . . . 51 ILE HB . 17946 1 605 . 1 1 51 51 ILE HG12 H 1 1.62 0.00 . 2 . . . . 51 ILE HG12 . 17946 1 606 . 1 1 51 51 ILE HG13 H 1 1.63 0.00 . 2 . . . . 51 ILE HG13 . 17946 1 607 . 1 1 51 51 ILE HG21 H 1 0.40 0.01 . 1 . . . . 51 ILE HG2# . 17946 1 608 . 1 1 51 51 ILE HG22 H 1 0.40 0.01 . 1 . . . . 51 ILE HG2# . 17946 1 609 . 1 1 51 51 ILE HG23 H 1 0.40 0.01 . 1 . . . . 51 ILE HG2# . 17946 1 610 . 1 1 51 51 ILE HD11 H 1 0.44 0.02 . 1 . . . . 51 ILE HD1# . 17946 1 611 . 1 1 51 51 ILE HD12 H 1 0.44 0.02 . 1 . . . . 51 ILE HD1# . 17946 1 612 . 1 1 51 51 ILE HD13 H 1 0.44 0.02 . 1 . . . . 51 ILE HD1# . 17946 1 613 . 1 1 51 51 ILE C C 13 179.07 0.02 . 1 . . . . 51 ILE C . 17946 1 614 . 1 1 51 51 ILE CA C 13 65.17 0.12 . 1 . . . . 51 ILE CA . 17946 1 615 . 1 1 51 51 ILE CB C 13 38.70 0.29 . 1 . . . . 51 ILE CB . 17946 1 616 . 1 1 51 51 ILE CG1 C 13 27.07 0.22 . 1 . . . . 51 ILE CG1 . 17946 1 617 . 1 1 51 51 ILE CG2 C 13 17.80 0.21 . 1 . . . . 51 ILE CG2 . 17946 1 618 . 1 1 51 51 ILE CD1 C 13 14.47 0.07 . 1 . . . . 51 ILE CD1 . 17946 1 619 . 1 1 51 51 ILE N N 15 123.84 0.04 . 1 . . . . 51 ILE N . 17946 1 620 . 1 1 52 52 GLY H H 1 7.90 0.01 . 1 . . . . 52 GLY H . 17946 1 621 . 1 1 52 52 GLY HA2 H 1 3.27 0.01 . 2 . . . . 52 GLY HA2 . 17946 1 622 . 1 1 52 52 GLY HA3 H 1 3.85 0.01 . 2 . . . . 52 GLY HA3 . 17946 1 623 . 1 1 52 52 GLY C C 13 172.85 0.01 . 1 . . . . 52 GLY C . 17946 1 624 . 1 1 52 52 GLY CA C 13 45.47 0.10 . 1 . . . . 52 GLY CA . 17946 1 625 . 1 1 52 52 GLY N N 15 105.09 0.14 . 1 . . . . 52 GLY N . 17946 1 626 . 1 1 53 53 ARG H H 1 6.98 0.01 . 1 . . . . 53 ARG H . 17946 1 627 . 1 1 53 53 ARG HA H 1 4.71 0.01 . 1 . . . . 53 ARG HA . 17946 1 628 . 1 1 53 53 ARG HB2 H 1 1.63 0.02 . 2 . . . . 53 ARG HB2 . 17946 1 629 . 1 1 53 53 ARG HB3 H 1 2.00 0.01 . 2 . . . . 53 ARG HB3 . 17946 1 630 . 1 1 53 53 ARG HG2 H 1 1.17 0.02 . 2 . . . . 53 ARG HG2 . 17946 1 631 . 1 1 53 53 ARG HG3 H 1 1.26 0.01 . 2 . . . . 53 ARG HG3 . 17946 1 632 . 1 1 53 53 ARG HD2 H 1 2.96 0.00 . 2 . . . . 53 ARG HD2 . 17946 1 633 . 1 1 53 53 ARG HD3 H 1 3.26 0.00 . 2 . . . . 53 ARG HD3 . 17946 1 634 . 1 1 53 53 ARG C C 13 170.82 0.00 . 1 . . . . 53 ARG C . 17946 1 635 . 1 1 53 53 ARG CA C 13 53.31 0.06 . 1 . . . . 53 ARG CA . 17946 1 636 . 1 1 53 53 ARG CB C 13 28.36 0.12 . 1 . . . . 53 ARG CB . 17946 1 637 . 1 1 53 53 ARG CG C 13 24.65 0.24 . 1 . . . . 53 ARG CG . 17946 1 638 . 1 1 53 53 ARG CD C 13 43.57 0.00 . 1 . . . . 53 ARG CD . 17946 1 639 . 1 1 53 53 ARG N N 15 115.32 0.06 . 1 . . . . 53 ARG N . 17946 1 640 . 1 1 54 54 PRO HA H 1 4.36 0.01 . 1 . . . . 54 PRO HA . 17946 1 641 . 1 1 54 54 PRO HB2 H 1 1.69 0.03 . 2 . . . . 54 PRO HB2 . 17946 1 642 . 1 1 54 54 PRO HB3 H 1 2.00 0.02 . 2 . . . . 54 PRO HB3 . 17946 1 643 . 1 1 54 54 PRO HG2 H 1 1.65 0.02 . 2 . . . . 54 PRO HG2 . 17946 1 644 . 1 1 54 54 PRO HG3 H 1 2.14 0.02 . 2 . . . . 54 PRO HG3 . 17946 1 645 . 1 1 54 54 PRO HD2 H 1 3.50 0.02 . 2 . . . . 54 PRO HD2 . 17946 1 646 . 1 1 54 54 PRO HD3 H 1 3.89 0.01 . 2 . . . . 54 PRO HD3 . 17946 1 647 . 1 1 54 54 PRO C C 13 177.31 0.00 . 1 . . . . 54 PRO C . 17946 1 648 . 1 1 54 54 PRO CA C 13 61.41 0.27 . 1 . . . . 54 PRO CA . 17946 1 649 . 1 1 54 54 PRO CB C 13 31.82 0.10 . 1 . . . . 54 PRO CB . 17946 1 650 . 1 1 54 54 PRO CG C 13 28.60 0.00 . 1 . . . . 54 PRO CG . 17946 1 651 . 1 1 54 54 PRO CD C 13 50.55 0.16 . 1 . . . . 54 PRO CD . 17946 1 652 . 1 1 55 55 LEU H H 1 9.39 0.01 . 1 . . . . 55 LEU H . 17946 1 653 . 1 1 55 55 LEU HA H 1 4.58 0.01 . 1 . . . . 55 LEU HA . 17946 1 654 . 1 1 55 55 LEU HB2 H 1 1.11 0.01 . 2 . . . . 55 LEU HB2 . 17946 1 655 . 1 1 55 55 LEU HB3 H 1 1.59 0.00 . 2 . . . . 55 LEU HB3 . 17946 1 656 . 1 1 55 55 LEU HG H 1 1.65 0.00 . 1 . . . . 55 LEU HG . 17946 1 657 . 1 1 55 55 LEU HD11 H 1 0.42 0.01 . 2 . . . . 55 LEU HD1# . 17946 1 658 . 1 1 55 55 LEU HD12 H 1 0.42 0.01 . 2 . . . . 55 LEU HD1# . 17946 1 659 . 1 1 55 55 LEU HD13 H 1 0.42 0.01 . 2 . . . . 55 LEU HD1# . 17946 1 660 . 1 1 55 55 LEU HD21 H 1 0.77 0.00 . 2 . . . . 55 LEU HD2# . 17946 1 661 . 1 1 55 55 LEU HD22 H 1 0.77 0.00 . 2 . . . . 55 LEU HD2# . 17946 1 662 . 1 1 55 55 LEU HD23 H 1 0.77 0.00 . 2 . . . . 55 LEU HD2# . 17946 1 663 . 1 1 55 55 LEU C C 13 176.38 0.00 . 1 . . . . 55 LEU C . 17946 1 664 . 1 1 55 55 LEU CA C 13 51.91 0.17 . 1 . . . . 55 LEU CA . 17946 1 665 . 1 1 55 55 LEU CB C 13 40.39 0.14 . 1 . . . . 55 LEU CB . 17946 1 666 . 1 1 55 55 LEU CG C 13 26.16 0.00 . 1 . . . . 55 LEU CG . 17946 1 667 . 1 1 55 55 LEU CD1 C 13 21.93 0.02 . 2 . . . . 55 LEU CD1 . 17946 1 668 . 1 1 55 55 LEU CD2 C 13 25.76 0.20 . 2 . . . . 55 LEU CD2 . 17946 1 669 . 1 1 55 55 LEU N N 15 126.33 0.07 . 1 . . . . 55 LEU N . 17946 1 670 . 1 1 57 57 GLY HA2 H 1 3.78 0.01 . 2 . . . . 57 GLY HA2 . 17946 1 671 . 1 1 57 57 GLY HA3 H 1 3.94 0.01 . 2 . . . . 57 GLY HA3 . 17946 1 672 . 1 1 57 57 GLY C C 13 173.73 0.00 . 1 . . . . 57 GLY C . 17946 1 673 . 1 1 57 57 GLY CA C 13 46.80 0.29 . 1 . . . . 57 GLY CA . 17946 1 674 . 1 1 58 58 ARG H H 1 7.30 0.01 . 1 . . . . 58 ARG H . 17946 1 675 . 1 1 58 58 ARG HA H 1 4.33 0.01 . 1 . . . . 58 ARG HA . 17946 1 676 . 1 1 58 58 ARG HB2 H 1 2.07 0.01 . 2 . . . . 58 ARG HB2 . 17946 1 677 . 1 1 58 58 ARG HB3 H 1 2.07 0.01 . 2 . . . . 58 ARG HB3 . 17946 1 678 . 1 1 58 58 ARG HG2 H 1 1.29 0.03 . 2 . . . . 58 ARG HG2 . 17946 1 679 . 1 1 58 58 ARG HG3 H 1 1.34 0.03 . 2 . . . . 58 ARG HG3 . 17946 1 680 . 1 1 58 58 ARG HD2 H 1 2.94 0.03 . 2 . . . . 58 ARG HD2 . 17946 1 681 . 1 1 58 58 ARG HD3 H 1 2.98 0.01 . 2 . . . . 58 ARG HD3 . 17946 1 682 . 1 1 58 58 ARG C C 13 174.04 0.01 . 1 . . . . 58 ARG C . 17946 1 683 . 1 1 58 58 ARG CA C 13 54.77 0.31 . 1 . . . . 58 ARG CA . 17946 1 684 . 1 1 58 58 ARG CB C 13 36.32 0.29 . 1 . . . . 58 ARG CB . 17946 1 685 . 1 1 58 58 ARG CG C 13 28.15 0.22 . 1 . . . . 58 ARG CG . 17946 1 686 . 1 1 58 58 ARG CD C 13 42.97 0.02 . 1 . . . . 58 ARG CD . 17946 1 687 . 1 1 58 58 ARG N N 15 119.22 0.06 . 1 . . . . 58 ARG N . 17946 1 688 . 1 1 59 59 LEU H H 1 7.53 0.01 . 1 . . . . 59 LEU H . 17946 1 689 . 1 1 59 59 LEU HA H 1 4.41 0.00 . 1 . . . . 59 LEU HA . 17946 1 690 . 1 1 59 59 LEU HB2 H 1 1.51 0.04 . 2 . . . . 59 LEU HB2 . 17946 1 691 . 1 1 59 59 LEU HB3 H 1 1.93 0.01 . 2 . . . . 59 LEU HB3 . 17946 1 692 . 1 1 59 59 LEU HD11 H 1 0.87 0.01 . 2 . . . . 59 LEU HD1# . 17946 1 693 . 1 1 59 59 LEU HD12 H 1 0.87 0.01 . 2 . . . . 59 LEU HD1# . 17946 1 694 . 1 1 59 59 LEU HD13 H 1 0.87 0.01 . 2 . . . . 59 LEU HD1# . 17946 1 695 . 1 1 59 59 LEU HD21 H 1 0.88 0.01 . 2 . . . . 59 LEU HD2# . 17946 1 696 . 1 1 59 59 LEU HD22 H 1 0.88 0.01 . 2 . . . . 59 LEU HD2# . 17946 1 697 . 1 1 59 59 LEU HD23 H 1 0.88 0.01 . 2 . . . . 59 LEU HD2# . 17946 1 698 . 1 1 59 59 LEU C C 13 174.90 0.05 . 1 . . . . 59 LEU C . 17946 1 699 . 1 1 59 59 LEU CA C 13 55.17 0.08 . 1 . . . . 59 LEU CA . 17946 1 700 . 1 1 59 59 LEU CB C 13 41.74 0.08 . 1 . . . . 59 LEU CB . 17946 1 701 . 1 1 59 59 LEU CD1 C 13 23.00 0.11 . 2 . . . . 59 LEU CD1 . 17946 1 702 . 1 1 59 59 LEU CD2 C 13 26.87 0.09 . 2 . . . . 59 LEU CD2 . 17946 1 703 . 1 1 59 59 LEU N N 15 125.48 0.05 . 1 . . . . 59 LEU N . 17946 1 704 . 1 1 60 60 ASN H H 1 9.27 0.01 . 1 . . . . 60 ASN H . 17946 1 705 . 1 1 60 60 ASN HA H 1 4.78 0.02 . 1 . . . . 60 ASN HA . 17946 1 706 . 1 1 60 60 ASN HB2 H 1 1.93 0.02 . 2 . . . . 60 ASN HB2 . 17946 1 707 . 1 1 60 60 ASN HB3 H 1 3.10 0.01 . 2 . . . . 60 ASN HB3 . 17946 1 708 . 1 1 60 60 ASN HD21 H 1 6.92 0.01 . 2 . . . . 60 ASN HD21 . 17946 1 709 . 1 1 60 60 ASN HD22 H 1 7.81 0.01 . 2 . . . . 60 ASN HD22 . 17946 1 710 . 1 1 60 60 ASN C C 13 172.36 0.01 . 1 . . . . 60 ASN C . 17946 1 711 . 1 1 60 60 ASN CA C 13 53.64 0.14 . 1 . . . . 60 ASN CA . 17946 1 712 . 1 1 60 60 ASN CB C 13 41.39 0.20 . 1 . . . . 60 ASN CB . 17946 1 713 . 1 1 60 60 ASN CG C 13 175.81 0.03 . 1 . . . . 60 ASN CG . 17946 1 714 . 1 1 60 60 ASN N N 15 126.48 0.04 . 1 . . . . 60 ASN N . 17946 1 715 . 1 1 60 60 ASN ND2 N 15 110.50 0.13 . 1 . . . . 60 ASN ND2 . 17946 1 716 . 1 1 61 61 ILE H H 1 9.10 0.01 . 1 . . . . 61 ILE H . 17946 1 717 . 1 1 61 61 ILE HA H 1 4.79 0.01 . 1 . . . . 61 ILE HA . 17946 1 718 . 1 1 61 61 ILE HB H 1 1.90 0.01 . 1 . . . . 61 ILE HB . 17946 1 719 . 1 1 61 61 ILE HG12 H 1 1.51 0.01 . 2 . . . . 61 ILE HG12 . 17946 1 720 . 1 1 61 61 ILE HG13 H 1 1.90 0.02 . 2 . . . . 61 ILE HG13 . 17946 1 721 . 1 1 61 61 ILE HG21 H 1 0.75 0.01 . 1 . . . . 61 ILE HG2# . 17946 1 722 . 1 1 61 61 ILE HG22 H 1 0.75 0.01 . 1 . . . . 61 ILE HG2# . 17946 1 723 . 1 1 61 61 ILE HG23 H 1 0.75 0.01 . 1 . . . . 61 ILE HG2# . 17946 1 724 . 1 1 61 61 ILE HD11 H 1 0.74 0.01 . 1 . . . . 61 ILE HD1# . 17946 1 725 . 1 1 61 61 ILE HD12 H 1 0.74 0.01 . 1 . . . . 61 ILE HD1# . 17946 1 726 . 1 1 61 61 ILE HD13 H 1 0.74 0.01 . 1 . . . . 61 ILE HD1# . 17946 1 727 . 1 1 61 61 ILE C C 13 173.61 0.02 . 1 . . . . 61 ILE C . 17946 1 728 . 1 1 61 61 ILE CA C 13 60.43 0.08 . 1 . . . . 61 ILE CA . 17946 1 729 . 1 1 61 61 ILE CB C 13 39.17 0.07 . 1 . . . . 61 ILE CB . 17946 1 730 . 1 1 61 61 ILE CG1 C 13 27.73 0.20 . 1 . . . . 61 ILE CG1 . 17946 1 731 . 1 1 61 61 ILE CG2 C 13 18.53 0.12 . 1 . . . . 61 ILE CG2 . 17946 1 732 . 1 1 61 61 ILE CD1 C 13 13.88 0.05 . 1 . . . . 61 ILE CD1 . 17946 1 733 . 1 1 61 61 ILE N N 15 126.72 0.04 . 1 . . . . 61 ILE N . 17946 1 734 . 1 1 62 62 VAL H H 1 8.94 0.01 . 1 . . . . 62 VAL H . 17946 1 735 . 1 1 62 62 VAL HA H 1 4.76 0.01 . 1 . . . . 62 VAL HA . 17946 1 736 . 1 1 62 62 VAL HB H 1 1.51 0.01 . 1 . . . . 62 VAL HB . 17946 1 737 . 1 1 62 62 VAL HG11 H 1 0.30 0.00 . 2 . . . . 62 VAL HG1# . 17946 1 738 . 1 1 62 62 VAL HG12 H 1 0.30 0.00 . 2 . . . . 62 VAL HG1# . 17946 1 739 . 1 1 62 62 VAL HG13 H 1 0.30 0.00 . 2 . . . . 62 VAL HG1# . 17946 1 740 . 1 1 62 62 VAL HG21 H 1 0.77 0.01 . 2 . . . . 62 VAL HG2# . 17946 1 741 . 1 1 62 62 VAL HG22 H 1 0.77 0.01 . 2 . . . . 62 VAL HG2# . 17946 1 742 . 1 1 62 62 VAL HG23 H 1 0.77 0.01 . 2 . . . . 62 VAL HG2# . 17946 1 743 . 1 1 62 62 VAL C C 13 174.18 0.02 . 1 . . . . 62 VAL C . 17946 1 744 . 1 1 62 62 VAL CA C 13 59.96 0.12 . 1 . . . . 62 VAL CA . 17946 1 745 . 1 1 62 62 VAL CB C 13 34.80 0.11 . 1 . . . . 62 VAL CB . 17946 1 746 . 1 1 62 62 VAL CG1 C 13 20.52 0.14 . 2 . . . . 62 VAL CG1 . 17946 1 747 . 1 1 62 62 VAL CG2 C 13 20.73 0.11 . 2 . . . . 62 VAL CG2 . 17946 1 748 . 1 1 62 62 VAL N N 15 127.53 0.07 . 1 . . . . 62 VAL N . 17946 1 749 . 1 1 63 63 LEU H H 1 8.62 0.01 . 1 . . . . 63 LEU H . 17946 1 750 . 1 1 63 63 LEU HA H 1 4.81 0.02 . 1 . . . . 63 LEU HA . 17946 1 751 . 1 1 63 63 LEU HB2 H 1 0.30 0.01 . 2 . . . . 63 LEU HB2 . 17946 1 752 . 1 1 63 63 LEU HB3 H 1 0.83 0.02 . 2 . . . . 63 LEU HB3 . 17946 1 753 . 1 1 63 63 LEU HG H 1 0.83 0.02 . 1 . . . . 63 LEU HG . 17946 1 754 . 1 1 63 63 LEU HD11 H 1 -0.01 0.03 . 2 . . . . 63 LEU HD1# . 17946 1 755 . 1 1 63 63 LEU HD12 H 1 -0.01 0.03 . 2 . . . . 63 LEU HD1# . 17946 1 756 . 1 1 63 63 LEU HD13 H 1 -0.01 0.03 . 2 . . . . 63 LEU HD1# . 17946 1 757 . 1 1 63 63 LEU HD21 H 1 0.12 0.01 . 2 . . . . 63 LEU HD2# . 17946 1 758 . 1 1 63 63 LEU HD22 H 1 0.12 0.01 . 2 . . . . 63 LEU HD2# . 17946 1 759 . 1 1 63 63 LEU HD23 H 1 0.12 0.01 . 2 . . . . 63 LEU HD2# . 17946 1 760 . 1 1 63 63 LEU C C 13 175.58 0.01 . 1 . . . . 63 LEU C . 17946 1 761 . 1 1 63 63 LEU CA C 13 53.61 0.19 . 1 . . . . 63 LEU CA . 17946 1 762 . 1 1 63 63 LEU CB C 13 41.80 0.14 . 1 . . . . 63 LEU CB . 17946 1 763 . 1 1 63 63 LEU CG C 13 27.98 0.12 . 1 . . . . 63 LEU CG . 17946 1 764 . 1 1 63 63 LEU CD1 C 13 25.20 0.09 . 2 . . . . 63 LEU CD1 . 17946 1 765 . 1 1 63 63 LEU CD2 C 13 25.76 0.16 . 2 . . . . 63 LEU CD2 . 17946 1 766 . 1 1 63 63 LEU N N 15 128.29 0.07 . 1 . . . . 63 LEU N . 17946 1 767 . 1 1 64 64 SER H H 1 8.34 0.01 . 1 . . . . 64 SER H . 17946 1 768 . 1 1 64 64 SER HA H 1 5.05 0.01 . 1 . . . . 64 SER HA . 17946 1 769 . 1 1 64 64 SER HB2 H 1 3.23 0.03 . 2 . . . . 64 SER HB2 . 17946 1 770 . 1 1 64 64 SER HB3 H 1 3.77 0.01 . 2 . . . . 64 SER HB3 . 17946 1 771 . 1 1 64 64 SER C C 13 175.57 0.02 . 1 . . . . 64 SER C . 17946 1 772 . 1 1 64 64 SER CA C 13 58.70 0.24 . 1 . . . . 64 SER CA . 17946 1 773 . 1 1 64 64 SER CB C 13 65.92 0.26 . 1 . . . . 64 SER CB . 17946 1 774 . 1 1 64 64 SER N N 15 114.40 0.07 . 1 . . . . 64 SER N . 17946 1 775 . 1 1 65 65 ARG H H 1 10.25 0.01 . 1 . . . . 65 ARG H . 17946 1 776 . 1 1 65 65 ARG HA H 1 4.60 0.01 . 1 . . . . 65 ARG HA . 17946 1 777 . 1 1 65 65 ARG HB2 H 1 2.08 0.01 . 2 . . . . 65 ARG HB2 . 17946 1 778 . 1 1 65 65 ARG HB3 H 1 2.08 0.01 . 2 . . . . 65 ARG HB3 . 17946 1 779 . 1 1 65 65 ARG HG2 H 1 1.44 0.03 . 2 . . . . 65 ARG HG2 . 17946 1 780 . 1 1 65 65 ARG HG3 H 1 1.93 0.01 . 2 . . . . 65 ARG HG3 . 17946 1 781 . 1 1 65 65 ARG HD2 H 1 2.95 0.02 . 2 . . . . 65 ARG HD2 . 17946 1 782 . 1 1 65 65 ARG HD3 H 1 2.95 0.02 . 2 . . . . 65 ARG HD3 . 17946 1 783 . 1 1 65 65 ARG C C 13 177.78 0.03 . 1 . . . . 65 ARG C . 17946 1 784 . 1 1 65 65 ARG CA C 13 56.21 0.25 . 1 . . . . 65 ARG CA . 17946 1 785 . 1 1 65 65 ARG CB C 13 29.88 0.36 . 1 . . . . 65 ARG CB . 17946 1 786 . 1 1 65 65 ARG CG C 13 29.02 0.32 . 1 . . . . 65 ARG CG . 17946 1 787 . 1 1 65 65 ARG CD C 13 42.82 0.28 . 1 . . . . 65 ARG CD . 17946 1 788 . 1 1 65 65 ARG N N 15 126.86 0.09 . 1 . . . . 65 ARG N . 17946 1 789 . 1 1 66 66 GLN H H 1 9.09 0.02 . 1 . . . . 66 GLN H . 17946 1 790 . 1 1 66 66 GLN HA H 1 4.28 0.02 . 1 . . . . 66 GLN HA . 17946 1 791 . 1 1 66 66 GLN HB2 H 1 2.08 0.01 . 2 . . . . 66 GLN HB2 . 17946 1 792 . 1 1 66 66 GLN HB3 H 1 2.08 0.01 . 2 . . . . 66 GLN HB3 . 17946 1 793 . 1 1 66 66 GLN HG2 H 1 2.15 0.01 . 2 . . . . 66 GLN HG2 . 17946 1 794 . 1 1 66 66 GLN HG3 H 1 2.50 0.01 . 2 . . . . 66 GLN HG3 . 17946 1 795 . 1 1 66 66 GLN HE21 H 1 6.68 0.01 . 2 . . . . 66 GLN HE21 . 17946 1 796 . 1 1 66 66 GLN HE22 H 1 7.78 0.02 . 2 . . . . 66 GLN HE22 . 17946 1 797 . 1 1 66 66 GLN C C 13 177.69 0.01 . 1 . . . . 66 GLN C . 17946 1 798 . 1 1 66 66 GLN CA C 13 56.49 0.03 . 1 . . . . 66 GLN CA . 17946 1 799 . 1 1 66 66 GLN CB C 13 30.21 0.09 . 1 . . . . 66 GLN CB . 17946 1 800 . 1 1 66 66 GLN CG C 13 34.93 0.24 . 1 . . . . 66 GLN CG . 17946 1 801 . 1 1 66 66 GLN CD C 13 180.75 0.03 . 1 . . . . 66 GLN CD . 17946 1 802 . 1 1 66 66 GLN N N 15 121.90 0.08 . 1 . . . . 66 GLN N . 17946 1 803 . 1 1 66 66 GLN NE2 N 15 113.03 0.26 . 1 . . . . 66 GLN NE2 . 17946 1 804 . 1 1 67 67 THR H H 1 8.69 0.00 . 1 . . . . 67 THR H . 17946 1 805 . 1 1 67 67 THR HA H 1 4.13 0.01 . 1 . . . . 67 THR HA . 17946 1 806 . 1 1 67 67 THR HB H 1 4.23 0.01 . 1 . . . . 67 THR HB . 17946 1 807 . 1 1 67 67 THR HG21 H 1 1.27 0.01 . 1 . . . . 67 THR HG2# . 17946 1 808 . 1 1 67 67 THR HG22 H 1 1.27 0.01 . 1 . . . . 67 THR HG2# . 17946 1 809 . 1 1 67 67 THR HG23 H 1 1.27 0.01 . 1 . . . . 67 THR HG2# . 17946 1 810 . 1 1 67 67 THR C C 13 174.94 0.02 . 1 . . . . 67 THR C . 17946 1 811 . 1 1 67 67 THR CA C 13 63.74 0.20 . 1 . . . . 67 THR CA . 17946 1 812 . 1 1 67 67 THR CB C 13 69.19 0.48 . 1 . . . . 67 THR CB . 17946 1 813 . 1 1 67 67 THR CG2 C 13 21.85 0.16 . 1 . . . . 67 THR CG2 . 17946 1 814 . 1 1 67 67 THR N N 15 118.53 0.07 . 1 . . . . 67 THR N . 17946 1 815 . 1 1 68 68 ASP H H 1 8.55 0.01 . 1 . . . . 68 ASP H . 17946 1 816 . 1 1 68 68 ASP HA H 1 4.57 0.01 . 1 . . . . 68 ASP HA . 17946 1 817 . 1 1 68 68 ASP HB2 H 1 2.69 0.02 . 2 . . . . 68 ASP HB2 . 17946 1 818 . 1 1 68 68 ASP HB3 H 1 2.82 0.04 . 2 . . . . 68 ASP HB3 . 17946 1 819 . 1 1 68 68 ASP C C 13 174.63 0.03 . 1 . . . . 68 ASP C . 17946 1 820 . 1 1 68 68 ASP CA C 13 53.40 0.12 . 1 . . . . 68 ASP CA . 17946 1 821 . 1 1 68 68 ASP CB C 13 39.64 0.20 . 1 . . . . 68 ASP CB . 17946 1 822 . 1 1 68 68 ASP N N 15 119.82 0.04 . 1 . . . . 68 ASP N . 17946 1 823 . 1 1 69 69 TYR H H 1 7.33 0.00 . 1 . . . . 69 TYR H . 17946 1 824 . 1 1 69 69 TYR HA H 1 4.39 0.02 . 1 . . . . 69 TYR HA . 17946 1 825 . 1 1 69 69 TYR HB2 H 1 2.71 0.01 . 2 . . . . 69 TYR HB2 . 17946 1 826 . 1 1 69 69 TYR HB3 H 1 2.88 0.01 . 2 . . . . 69 TYR HB3 . 17946 1 827 . 1 1 69 69 TYR C C 13 174.15 0.01 . 1 . . . . 69 TYR C . 17946 1 828 . 1 1 69 69 TYR CA C 13 58.40 0.23 . 1 . . . . 69 TYR CA . 17946 1 829 . 1 1 69 69 TYR CB C 13 39.77 0.30 . 1 . . . . 69 TYR CB . 17946 1 830 . 1 1 69 69 TYR N N 15 122.46 0.03 . 1 . . . . 69 TYR N . 17946 1 831 . 1 1 70 70 GLN H H 1 8.59 0.01 . 1 . . . . 70 GLN H . 17946 1 832 . 1 1 70 70 GLN HA H 1 4.32 0.01 . 1 . . . . 70 GLN HA . 17946 1 833 . 1 1 70 70 GLN HB2 H 1 1.75 0.01 . 2 . . . . 70 GLN HB2 . 17946 1 834 . 1 1 70 70 GLN HB3 H 1 1.90 0.01 . 2 . . . . 70 GLN HB3 . 17946 1 835 . 1 1 70 70 GLN HG2 H 1 2.09 0.01 . 2 . . . . 70 GLN HG2 . 17946 1 836 . 1 1 70 70 GLN HG3 H 1 2.14 0.01 . 2 . . . . 70 GLN HG3 . 17946 1 837 . 1 1 70 70 GLN HE21 H 1 6.75 0.01 . 2 . . . . 70 GLN HE21 . 17946 1 838 . 1 1 70 70 GLN HE22 H 1 7.53 0.01 . 2 . . . . 70 GLN HE22 . 17946 1 839 . 1 1 70 70 GLN C C 13 171.04 0.00 . 1 . . . . 70 GLN C . 17946 1 840 . 1 1 70 70 GLN CA C 13 53.39 0.15 . 1 . . . . 70 GLN CA . 17946 1 841 . 1 1 70 70 GLN CB C 13 29.36 0.08 . 1 . . . . 70 GLN CB . 17946 1 842 . 1 1 70 70 GLN CG C 13 34.00 0.08 . 1 . . . . 70 GLN CG . 17946 1 843 . 1 1 70 70 GLN CD C 13 181.00 0.03 . 1 . . . . 70 GLN CD . 17946 1 844 . 1 1 70 70 GLN N N 15 125.27 0.04 . 1 . . . . 70 GLN N . 17946 1 845 . 1 1 70 70 GLN NE2 N 15 112.72 0.20 . 1 . . . . 70 GLN NE2 . 17946 1 846 . 1 1 71 71 PRO HA H 1 4.32 0.01 . 1 . . . . 71 PRO HA . 17946 1 847 . 1 1 71 71 PRO HB2 H 1 1.63 0.00 . 2 . . . . 71 PRO HB2 . 17946 1 848 . 1 1 71 71 PRO HB3 H 1 1.79 0.00 . 2 . . . . 71 PRO HB3 . 17946 1 849 . 1 1 71 71 PRO HG2 H 1 0.84 0.03 . 2 . . . . 71 PRO HG2 . 17946 1 850 . 1 1 71 71 PRO HG3 H 1 1.35 0.02 . 2 . . . . 71 PRO HG3 . 17946 1 851 . 1 1 71 71 PRO HD2 H 1 2.03 0.01 . 2 . . . . 71 PRO HD2 . 17946 1 852 . 1 1 71 71 PRO HD3 H 1 2.55 0.01 . 2 . . . . 71 PRO HD3 . 17946 1 853 . 1 1 71 71 PRO C C 13 176.27 0.01 . 1 . . . . 71 PRO C . 17946 1 854 . 1 1 71 71 PRO CA C 13 62.14 0.11 . 1 . . . . 71 PRO CA . 17946 1 855 . 1 1 71 71 PRO CB C 13 31.56 0.03 . 1 . . . . 71 PRO CB . 17946 1 856 . 1 1 71 71 PRO CG C 13 27.94 0.00 . 1 . . . . 71 PRO CG . 17946 1 857 . 1 1 71 71 PRO CD C 13 49.71 0.28 . 1 . . . . 71 PRO CD . 17946 1 858 . 1 1 72 72 GLU H H 1 8.44 0.01 . 1 . . . . 72 GLU H . 17946 1 859 . 1 1 72 72 GLU HA H 1 4.09 0.02 . 1 . . . . 72 GLU HA . 17946 1 860 . 1 1 72 72 GLU HB2 H 1 1.93 0.01 . 2 . . . . 72 GLU HB2 . 17946 1 861 . 1 1 72 72 GLU HB3 H 1 1.93 0.01 . 2 . . . . 72 GLU HB3 . 17946 1 862 . 1 1 72 72 GLU HG2 H 1 2.27 0.02 . 2 . . . . 72 GLU HG2 . 17946 1 863 . 1 1 72 72 GLU HG3 H 1 2.27 0.02 . 2 . . . . 72 GLU HG3 . 17946 1 864 . 1 1 72 72 GLU C C 13 178.34 0.00 . 1 . . . . 72 GLU C . 17946 1 865 . 1 1 72 72 GLU CA C 13 57.20 0.17 . 1 . . . . 72 GLU CA . 17946 1 866 . 1 1 72 72 GLU CB C 13 30.06 0.15 . 1 . . . . 72 GLU CB . 17946 1 867 . 1 1 72 72 GLU CG C 13 36.46 0.03 . 1 . . . . 72 GLU CG . 17946 1 868 . 1 1 72 72 GLU N N 15 121.75 0.04 . 1 . . . . 72 GLU N . 17946 1 869 . 1 1 73 73 GLY H H 1 8.68 0.01 . 1 . . . . 73 GLY H . 17946 1 870 . 1 1 73 73 GLY HA2 H 1 3.67 0.01 . 2 . . . . 73 GLY HA2 . 17946 1 871 . 1 1 73 73 GLY HA3 H 1 4.02 0.01 . 2 . . . . 73 GLY HA3 . 17946 1 872 . 1 1 73 73 GLY C C 13 173.73 0.02 . 1 . . . . 73 GLY C . 17946 1 873 . 1 1 73 73 GLY CA C 13 45.94 0.18 . 1 . . . . 73 GLY CA . 17946 1 874 . 1 1 73 73 GLY N N 15 108.18 0.04 . 1 . . . . 73 GLY N . 17946 1 875 . 1 1 74 74 VAL H H 1 6.91 0.01 . 1 . . . . 74 VAL H . 17946 1 876 . 1 1 74 74 VAL HA H 1 4.76 0.01 . 1 . . . . 74 VAL HA . 17946 1 877 . 1 1 74 74 VAL HB H 1 1.64 0.01 . 1 . . . . 74 VAL HB . 17946 1 878 . 1 1 74 74 VAL HG11 H 1 0.06 0.00 . 2 . . . . 74 VAL HG1# . 17946 1 879 . 1 1 74 74 VAL HG12 H 1 0.06 0.00 . 2 . . . . 74 VAL HG1# . 17946 1 880 . 1 1 74 74 VAL HG13 H 1 0.06 0.00 . 2 . . . . 74 VAL HG1# . 17946 1 881 . 1 1 74 74 VAL HG21 H 1 0.41 0.01 . 2 . . . . 74 VAL HG2# . 17946 1 882 . 1 1 74 74 VAL HG22 H 1 0.41 0.01 . 2 . . . . 74 VAL HG2# . 17946 1 883 . 1 1 74 74 VAL HG23 H 1 0.41 0.01 . 2 . . . . 74 VAL HG2# . 17946 1 884 . 1 1 74 74 VAL C C 13 174.46 0.01 . 1 . . . . 74 VAL C . 17946 1 885 . 1 1 74 74 VAL CA C 13 58.14 0.17 . 1 . . . . 74 VAL CA . 17946 1 886 . 1 1 74 74 VAL CB C 13 34.39 0.11 . 1 . . . . 74 VAL CB . 17946 1 887 . 1 1 74 74 VAL CG1 C 13 18.14 0.06 . 2 . . . . 74 VAL CG1 . 17946 1 888 . 1 1 74 74 VAL CG2 C 13 21.84 0.09 . 2 . . . . 74 VAL CG2 . 17946 1 889 . 1 1 74 74 VAL N N 15 108.70 0.04 . 1 . . . . 74 VAL N . 17946 1 890 . 1 1 75 75 THR H H 1 8.80 0.01 . 1 . . . . 75 THR H . 17946 1 891 . 1 1 75 75 THR HA H 1 4.47 0.01 . 1 . . . . 75 THR HA . 17946 1 892 . 1 1 75 75 THR HB H 1 3.88 0.01 . 1 . . . . 75 THR HB . 17946 1 893 . 1 1 75 75 THR HG21 H 1 1.09 0.00 . 1 . . . . 75 THR HG2# . 17946 1 894 . 1 1 75 75 THR HG22 H 1 1.09 0.00 . 1 . . . . 75 THR HG2# . 17946 1 895 . 1 1 75 75 THR HG23 H 1 1.09 0.00 . 1 . . . . 75 THR HG2# . 17946 1 896 . 1 1 75 75 THR C C 13 172.69 0.01 . 1 . . . . 75 THR C . 17946 1 897 . 1 1 75 75 THR CA C 13 62.20 0.20 . 1 . . . . 75 THR CA . 17946 1 898 . 1 1 75 75 THR CB C 13 70.61 0.15 . 1 . . . . 75 THR CB . 17946 1 899 . 1 1 75 75 THR CG2 C 13 21.01 0.01 . 1 . . . . 75 THR CG2 . 17946 1 900 . 1 1 75 75 THR N N 15 120.91 0.18 . 1 . . . . 75 THR N . 17946 1 901 . 1 1 76 76 VAL H H 1 8.91 0.01 . 1 . . . . 76 VAL H . 17946 1 902 . 1 1 76 76 VAL HA H 1 5.23 0.01 . 1 . . . . 76 VAL HA . 17946 1 903 . 1 1 76 76 VAL HB H 1 1.96 0.00 . 1 . . . . 76 VAL HB . 17946 1 904 . 1 1 76 76 VAL HG11 H 1 0.83 0.01 . 2 . . . . 76 VAL HG1# . 17946 1 905 . 1 1 76 76 VAL HG12 H 1 0.83 0.01 . 2 . . . . 76 VAL HG1# . 17946 1 906 . 1 1 76 76 VAL HG13 H 1 0.83 0.01 . 2 . . . . 76 VAL HG1# . 17946 1 907 . 1 1 76 76 VAL HG21 H 1 1.11 0.01 . 2 . . . . 76 VAL HG2# . 17946 1 908 . 1 1 76 76 VAL HG22 H 1 1.11 0.01 . 2 . . . . 76 VAL HG2# . 17946 1 909 . 1 1 76 76 VAL HG23 H 1 1.11 0.01 . 2 . . . . 76 VAL HG2# . 17946 1 910 . 1 1 76 76 VAL C C 13 176.53 0.00 . 1 . . . . 76 VAL C . 17946 1 911 . 1 1 76 76 VAL CA C 13 61.11 0.14 . 1 . . . . 76 VAL CA . 17946 1 912 . 1 1 76 76 VAL CB C 13 32.75 0.11 . 1 . . . . 76 VAL CB . 17946 1 913 . 1 1 76 76 VAL CG1 C 13 22.97 0.19 . 2 . . . . 76 VAL CG1 . 17946 1 914 . 1 1 76 76 VAL CG2 C 13 21.62 0.15 . 2 . . . . 76 VAL CG2 . 17946 1 915 . 1 1 76 76 VAL N N 15 129.12 0.05 . 1 . . . . 76 VAL N . 17946 1 916 . 1 1 77 77 VAL H H 1 8.93 0.01 . 1 . . . . 77 VAL H . 17946 1 917 . 1 1 77 77 VAL HA H 1 4.84 0.01 . 1 . . . . 77 VAL HA . 17946 1 918 . 1 1 77 77 VAL HB H 1 2.17 0.01 . 1 . . . . 77 VAL HB . 17946 1 919 . 1 1 77 77 VAL HG11 H 1 0.56 0.01 . 2 . . . . 77 VAL HG1# . 17946 1 920 . 1 1 77 77 VAL HG12 H 1 0.56 0.01 . 2 . . . . 77 VAL HG1# . 17946 1 921 . 1 1 77 77 VAL HG13 H 1 0.56 0.01 . 2 . . . . 77 VAL HG1# . 17946 1 922 . 1 1 77 77 VAL HG21 H 1 0.71 0.01 . 2 . . . . 77 VAL HG2# . 17946 1 923 . 1 1 77 77 VAL HG22 H 1 0.71 0.01 . 2 . . . . 77 VAL HG2# . 17946 1 924 . 1 1 77 77 VAL HG23 H 1 0.71 0.01 . 2 . . . . 77 VAL HG2# . 17946 1 925 . 1 1 77 77 VAL C C 13 174.07 0.00 . 1 . . . . 77 VAL C . 17946 1 926 . 1 1 77 77 VAL CA C 13 58.64 0.24 . 1 . . . . 77 VAL CA . 17946 1 927 . 1 1 77 77 VAL CB C 13 35.46 0.13 . 1 . . . . 77 VAL CB . 17946 1 928 . 1 1 77 77 VAL CG1 C 13 18.73 0.07 . 2 . . . . 77 VAL CG1 . 17946 1 929 . 1 1 77 77 VAL CG2 C 13 21.93 0.12 . 2 . . . . 77 VAL CG2 . 17946 1 930 . 1 1 77 77 VAL N N 15 120.51 0.05 . 1 . . . . 77 VAL N . 17946 1 931 . 1 1 78 78 ALA H H 1 8.83 0.01 . 1 . . . . 78 ALA H . 17946 1 932 . 1 1 78 78 ALA HA H 1 5.18 0.01 . 1 . . . . 78 ALA HA . 17946 1 933 . 1 1 78 78 ALA HB1 H 1 1.57 0.01 . 1 . . . . 78 ALA HB# . 17946 1 934 . 1 1 78 78 ALA HB2 H 1 1.57 0.01 . 1 . . . . 78 ALA HB# . 17946 1 935 . 1 1 78 78 ALA HB3 H 1 1.57 0.01 . 1 . . . . 78 ALA HB# . 17946 1 936 . 1 1 78 78 ALA C C 13 177.56 0.02 . 1 . . . . 78 ALA C . 17946 1 937 . 1 1 78 78 ALA CA C 13 51.73 0.13 . 1 . . . . 78 ALA CA . 17946 1 938 . 1 1 78 78 ALA CB C 13 21.34 0.11 . 1 . . . . 78 ALA CB . 17946 1 939 . 1 1 78 78 ALA N N 15 119.52 0.09 . 1 . . . . 78 ALA N . 17946 1 940 . 1 1 79 79 THR H H 1 7.21 0.01 . 1 . . . . 79 THR H . 17946 1 941 . 1 1 79 79 THR HA H 1 5.04 0.02 . 1 . . . . 79 THR HA . 17946 1 942 . 1 1 79 79 THR HB H 1 4.65 0.01 . 1 . . . . 79 THR HB . 17946 1 943 . 1 1 79 79 THR HG21 H 1 1.32 0.01 . 1 . . . . 79 THR HG2# . 17946 1 944 . 1 1 79 79 THR HG22 H 1 1.32 0.01 . 1 . . . . 79 THR HG2# . 17946 1 945 . 1 1 79 79 THR HG23 H 1 1.32 0.01 . 1 . . . . 79 THR HG2# . 17946 1 946 . 1 1 79 79 THR C C 13 174.48 0.02 . 1 . . . . 79 THR C . 17946 1 947 . 1 1 79 79 THR CA C 13 59.25 0.18 . 1 . . . . 79 THR CA . 17946 1 948 . 1 1 79 79 THR CB C 13 73.76 0.09 . 1 . . . . 79 THR CB . 17946 1 949 . 1 1 79 79 THR CG2 C 13 22.20 0.16 . 1 . . . . 79 THR CG2 . 17946 1 950 . 1 1 79 79 THR N N 15 103.36 0.06 . 1 . . . . 79 THR N . 17946 1 951 . 1 1 80 80 LEU H H 1 8.96 0.02 . 1 . . . . 80 LEU H . 17946 1 952 . 1 1 80 80 LEU HA H 1 3.84 0.01 . 1 . . . . 80 LEU HA . 17946 1 953 . 1 1 80 80 LEU HB2 H 1 1.55 0.01 . 1 . . . . 80 LEU HB2 . 17946 1 954 . 1 1 80 80 LEU HB3 H 1 1.74 0.01 . 1 . . . . 80 LEU HB3 . 17946 1 955 . 1 1 80 80 LEU HD11 H 1 0.66 0.00 . 2 . . . . 80 LEU HD1# . 17946 1 956 . 1 1 80 80 LEU HD12 H 1 0.66 0.00 . 2 . . . . 80 LEU HD1# . 17946 1 957 . 1 1 80 80 LEU HD13 H 1 0.66 0.00 . 2 . . . . 80 LEU HD1# . 17946 1 958 . 1 1 80 80 LEU HD21 H 1 0.91 0.01 . 2 . . . . 80 LEU HD2# . 17946 1 959 . 1 1 80 80 LEU HD22 H 1 0.91 0.01 . 2 . . . . 80 LEU HD2# . 17946 1 960 . 1 1 80 80 LEU HD23 H 1 0.91 0.01 . 2 . . . . 80 LEU HD2# . 17946 1 961 . 1 1 80 80 LEU C C 13 179.20 0.00 . 1 . . . . 80 LEU C . 17946 1 962 . 1 1 80 80 LEU CA C 13 57.86 0.23 . 1 . . . . 80 LEU CA . 17946 1 963 . 1 1 80 80 LEU CB C 13 41.35 0.09 . 1 . . . . 80 LEU CB . 17946 1 964 . 1 1 80 80 LEU CD1 C 13 22.96 0.19 . 2 . . . . 80 LEU CD1 . 17946 1 965 . 1 1 80 80 LEU CD2 C 13 25.48 0.24 . 2 . . . . 80 LEU CD2 . 17946 1 966 . 1 1 80 80 LEU N N 15 122.74 0.09 . 1 . . . . 80 LEU N . 17946 1 967 . 1 1 81 81 GLU H H 1 8.79 0.01 . 1 . . . . 81 GLU H . 17946 1 968 . 1 1 81 81 GLU HA H 1 3.93 0.01 . 1 . . . . 81 GLU HA . 17946 1 969 . 1 1 81 81 GLU HB2 H 1 2.24 0.01 . 2 . . . . 81 GLU HB2 . 17946 1 970 . 1 1 81 81 GLU HB3 H 1 2.23 0.02 . 2 . . . . 81 GLU HB3 . 17946 1 971 . 1 1 81 81 GLU HG2 H 1 2.43 0.01 . 2 . . . . 81 GLU HG2 . 17946 1 972 . 1 1 81 81 GLU HG3 H 1 2.43 0.01 . 2 . . . . 81 GLU HG3 . 17946 1 973 . 1 1 81 81 GLU C C 13 179.66 0.01 . 1 . . . . 81 GLU C . 17946 1 974 . 1 1 81 81 GLU CA C 13 60.58 0.12 . 1 . . . . 81 GLU CA . 17946 1 975 . 1 1 81 81 GLU CB C 13 28.39 0.22 . 1 . . . . 81 GLU CB . 17946 1 976 . 1 1 81 81 GLU CG C 13 37.11 0.18 . 1 . . . . 81 GLU CG . 17946 1 977 . 1 1 81 81 GLU N N 15 119.50 0.04 . 1 . . . . 81 GLU N . 17946 1 978 . 1 1 82 82 ASP H H 1 8.09 0.01 . 1 . . . . 82 ASP H . 17946 1 979 . 1 1 82 82 ASP HA H 1 4.43 0.01 . 1 . . . . 82 ASP HA . 17946 1 980 . 1 1 82 82 ASP HB2 H 1 2.70 0.03 . 2 . . . . 82 ASP HB2 . 17946 1 981 . 1 1 82 82 ASP HB3 H 1 2.69 0.02 . 2 . . . . 82 ASP HB3 . 17946 1 982 . 1 1 82 82 ASP C C 13 179.08 0.05 . 1 . . . . 82 ASP C . 17946 1 983 . 1 1 82 82 ASP CA C 13 56.87 0.08 . 1 . . . . 82 ASP CA . 17946 1 984 . 1 1 82 82 ASP CB C 13 40.53 0.16 . 1 . . . . 82 ASP CB . 17946 1 985 . 1 1 82 82 ASP N N 15 119.07 0.16 . 1 . . . . 82 ASP N . 17946 1 986 . 1 1 83 83 ALA H H 1 7.81 0.01 . 1 . . . . 83 ALA H . 17946 1 987 . 1 1 83 83 ALA HA H 1 3.93 0.01 . 1 . . . . 83 ALA HA . 17946 1 988 . 1 1 83 83 ALA HB1 H 1 1.44 0.01 . 1 . . . . 83 ALA HB# . 17946 1 989 . 1 1 83 83 ALA HB2 H 1 1.44 0.01 . 1 . . . . 83 ALA HB# . 17946 1 990 . 1 1 83 83 ALA HB3 H 1 1.44 0.01 . 1 . . . . 83 ALA HB# . 17946 1 991 . 1 1 83 83 ALA C C 13 177.30 0.04 . 1 . . . . 83 ALA C . 17946 1 992 . 1 1 83 83 ALA CA C 13 55.65 0.08 . 1 . . . . 83 ALA CA . 17946 1 993 . 1 1 83 83 ALA CB C 13 17.97 0.05 . 1 . . . . 83 ALA CB . 17946 1 994 . 1 1 83 83 ALA N N 15 124.81 0.07 . 1 . . . . 83 ALA N . 17946 1 995 . 1 1 84 84 VAL H H 1 7.46 0.01 . 1 . . . . 84 VAL H . 17946 1 996 . 1 1 84 84 VAL HA H 1 3.36 0.01 . 1 . . . . 84 VAL HA . 17946 1 997 . 1 1 84 84 VAL HB H 1 2.17 0.01 . 1 . . . . 84 VAL HB . 17946 1 998 . 1 1 84 84 VAL HG11 H 1 0.91 0.01 . 2 . . . . 84 VAL HG1# . 17946 1 999 . 1 1 84 84 VAL HG12 H 1 0.91 0.01 . 2 . . . . 84 VAL HG1# . 17946 1 1000 . 1 1 84 84 VAL HG13 H 1 0.91 0.01 . 2 . . . . 84 VAL HG1# . 17946 1 1001 . 1 1 84 84 VAL HG21 H 1 0.93 0.03 . 2 . . . . 84 VAL HG2# . 17946 1 1002 . 1 1 84 84 VAL HG22 H 1 0.93 0.03 . 2 . . . . 84 VAL HG2# . 17946 1 1003 . 1 1 84 84 VAL HG23 H 1 0.93 0.03 . 2 . . . . 84 VAL HG2# . 17946 1 1004 . 1 1 84 84 VAL C C 13 179.53 0.01 . 1 . . . . 84 VAL C . 17946 1 1005 . 1 1 84 84 VAL CA C 13 66.70 0.13 . 1 . . . . 84 VAL CA . 17946 1 1006 . 1 1 84 84 VAL CB C 13 31.61 0.13 . 1 . . . . 84 VAL CB . 17946 1 1007 . 1 1 84 84 VAL CG1 C 13 21.37 0.07 . 2 . . . . 84 VAL CG1 . 17946 1 1008 . 1 1 84 84 VAL CG2 C 13 22.06 0.00 . 2 . . . . 84 VAL CG2 . 17946 1 1009 . 1 1 84 84 VAL N N 15 116.02 0.05 . 1 . . . . 84 VAL N . 17946 1 1010 . 1 1 85 85 VAL H H 1 7.51 0.01 . 1 . . . . 85 VAL H . 17946 1 1011 . 1 1 85 85 VAL HA H 1 3.59 0.01 . 1 . . . . 85 VAL HA . 17946 1 1012 . 1 1 85 85 VAL HB H 1 2.06 0.01 . 1 . . . . 85 VAL HB . 17946 1 1013 . 1 1 85 85 VAL HG11 H 1 0.92 0.01 . 2 . . . . 85 VAL HG1# . 17946 1 1014 . 1 1 85 85 VAL HG12 H 1 0.92 0.01 . 2 . . . . 85 VAL HG1# . 17946 1 1015 . 1 1 85 85 VAL HG13 H 1 0.92 0.01 . 2 . . . . 85 VAL HG1# . 17946 1 1016 . 1 1 85 85 VAL HG21 H 1 1.08 0.00 . 2 . . . . 85 VAL HG2# . 17946 1 1017 . 1 1 85 85 VAL HG22 H 1 1.08 0.00 . 2 . . . . 85 VAL HG2# . 17946 1 1018 . 1 1 85 85 VAL HG23 H 1 1.08 0.00 . 2 . . . . 85 VAL HG2# . 17946 1 1019 . 1 1 85 85 VAL C C 13 179.27 0.02 . 1 . . . . 85 VAL C . 17946 1 1020 . 1 1 85 85 VAL CA C 13 66.45 0.11 . 1 . . . . 85 VAL CA . 17946 1 1021 . 1 1 85 85 VAL CB C 13 31.98 0.09 . 1 . . . . 85 VAL CB . 17946 1 1022 . 1 1 85 85 VAL CG1 C 13 21.14 0.07 . 2 . . . . 85 VAL CG1 . 17946 1 1023 . 1 1 85 85 VAL CG2 C 13 22.70 0.11 . 2 . . . . 85 VAL CG2 . 17946 1 1024 . 1 1 85 85 VAL N N 15 120.11 0.04 . 1 . . . . 85 VAL N . 17946 1 1025 . 1 1 86 86 ALA H H 1 8.08 0.01 . 1 . . . . 86 ALA H . 17946 1 1026 . 1 1 86 86 ALA HA H 1 3.99 0.01 . 1 . . . . 86 ALA HA . 17946 1 1027 . 1 1 86 86 ALA HB1 H 1 1.39 0.01 . 1 . . . . 86 ALA HB# . 17946 1 1028 . 1 1 86 86 ALA HB2 H 1 1.39 0.01 . 1 . . . . 86 ALA HB# . 17946 1 1029 . 1 1 86 86 ALA HB3 H 1 1.39 0.01 . 1 . . . . 86 ALA HB# . 17946 1 1030 . 1 1 86 86 ALA C C 13 177.83 0.02 . 1 . . . . 86 ALA C . 17946 1 1031 . 1 1 86 86 ALA CA C 13 54.27 0.18 . 1 . . . . 86 ALA CA . 17946 1 1032 . 1 1 86 86 ALA CB C 13 17.79 0.18 . 1 . . . . 86 ALA CB . 17946 1 1033 . 1 1 86 86 ALA N N 15 122.09 0.05 . 1 . . . . 86 ALA N . 17946 1 1034 . 1 1 87 87 ALA H H 1 7.40 0.03 . 1 . . . . 87 ALA H . 17946 1 1035 . 1 1 87 87 ALA HA H 1 3.82 0.00 . 1 . . . . 87 ALA HA . 17946 1 1036 . 1 1 87 87 ALA HB1 H 1 1.37 0.00 . 1 . . . . 87 ALA HB# . 17946 1 1037 . 1 1 87 87 ALA HB2 H 1 1.37 0.00 . 1 . . . . 87 ALA HB# . 17946 1 1038 . 1 1 87 87 ALA HB3 H 1 1.37 0.00 . 1 . . . . 87 ALA HB# . 17946 1 1039 . 1 1 87 87 ALA C C 13 177.28 0.01 . 1 . . . . 87 ALA C . 17946 1 1040 . 1 1 87 87 ALA CA C 13 53.64 0.19 . 1 . . . . 87 ALA CA . 17946 1 1041 . 1 1 87 87 ALA CB C 13 19.18 0.15 . 1 . . . . 87 ALA CB . 17946 1 1042 . 1 1 87 87 ALA N N 15 118.14 0.05 . 1 . . . . 87 ALA N . 17946 1 1043 . 1 1 88 88 GLY H H 1 7.25 0.01 . 1 . . . . 88 GLY H . 17946 1 1044 . 1 1 88 88 GLY HA2 H 1 3.74 0.00 . 2 . . . . 88 GLY HA2 . 17946 1 1045 . 1 1 88 88 GLY HA3 H 1 3.89 0.01 . 2 . . . . 88 GLY HA3 . 17946 1 1046 . 1 1 88 88 GLY C C 13 174.15 0.01 . 1 . . . . 88 GLY C . 17946 1 1047 . 1 1 88 88 GLY CA C 13 45.00 0.12 . 1 . . . . 88 GLY CA . 17946 1 1048 . 1 1 88 88 GLY N N 15 101.29 0.04 . 1 . . . . 88 GLY N . 17946 1 1049 . 1 1 89 89 ASP H H 1 8.53 0.01 . 1 . . . . 89 ASP H . 17946 1 1050 . 1 1 89 89 ASP HA H 1 4.77 0.01 . 1 . . . . 89 ASP HA . 17946 1 1051 . 1 1 89 89 ASP HB2 H 1 2.49 0.01 . 2 . . . . 89 ASP HB2 . 17946 1 1052 . 1 1 89 89 ASP HB3 H 1 2.78 0.01 . 2 . . . . 89 ASP HB3 . 17946 1 1053 . 1 1 89 89 ASP C C 13 175.78 0.04 . 1 . . . . 89 ASP C . 17946 1 1054 . 1 1 89 89 ASP CA C 13 53.43 0.18 . 1 . . . . 89 ASP CA . 17946 1 1055 . 1 1 89 89 ASP CB C 13 39.33 0.06 . 1 . . . . 89 ASP CB . 17946 1 1056 . 1 1 89 89 ASP N N 15 121.82 0.07 . 1 . . . . 89 ASP N . 17946 1 1057 . 1 1 90 90 VAL H H 1 7.25 0.01 . 1 . . . . 90 VAL H . 17946 1 1058 . 1 1 90 90 VAL HA H 1 4.66 0.01 . 1 . . . . 90 VAL HA . 17946 1 1059 . 1 1 90 90 VAL HB H 1 2.48 0.01 . 1 . . . . 90 VAL HB . 17946 1 1060 . 1 1 90 90 VAL HG11 H 1 0.65 0.02 . 2 . . . . 90 VAL HG1# . 17946 1 1061 . 1 1 90 90 VAL HG12 H 1 0.65 0.02 . 2 . . . . 90 VAL HG1# . 17946 1 1062 . 1 1 90 90 VAL HG13 H 1 0.65 0.02 . 2 . . . . 90 VAL HG1# . 17946 1 1063 . 1 1 90 90 VAL HG21 H 1 0.98 0.00 . 2 . . . . 90 VAL HG2# . 17946 1 1064 . 1 1 90 90 VAL HG22 H 1 0.98 0.00 . 2 . . . . 90 VAL HG2# . 17946 1 1065 . 1 1 90 90 VAL HG23 H 1 0.98 0.00 . 2 . . . . 90 VAL HG2# . 17946 1 1066 . 1 1 90 90 VAL C C 13 176.50 0.01 . 1 . . . . 90 VAL C . 17946 1 1067 . 1 1 90 90 VAL CA C 13 59.41 0.19 . 1 . . . . 90 VAL CA . 17946 1 1068 . 1 1 90 90 VAL CB C 13 34.39 0.08 . 1 . . . . 90 VAL CB . 17946 1 1069 . 1 1 90 90 VAL CG1 C 13 17.63 0.12 . 2 . . . . 90 VAL CG1 . 17946 1 1070 . 1 1 90 90 VAL CG2 C 13 21.73 0.11 . 2 . . . . 90 VAL CG2 . 17946 1 1071 . 1 1 90 90 VAL N N 15 113.91 0.04 . 1 . . . . 90 VAL N . 17946 1 1072 . 1 1 91 91 GLU H H 1 8.75 0.00 . 1 . . . . 91 GLU H . 17946 1 1073 . 1 1 91 91 GLU HA H 1 4.14 0.01 . 1 . . . . 91 GLU HA . 17946 1 1074 . 1 1 91 91 GLU HB2 H 1 2.05 0.01 . 2 . . . . 91 GLU HB2 . 17946 1 1075 . 1 1 91 91 GLU HB3 H 1 2.05 0.01 . 2 . . . . 91 GLU HB3 . 17946 1 1076 . 1 1 91 91 GLU HG2 H 1 2.30 0.03 . 2 . . . . 91 GLU HG2 . 17946 1 1077 . 1 1 91 91 GLU HG3 H 1 2.30 0.03 . 2 . . . . 91 GLU HG3 . 17946 1 1078 . 1 1 91 91 GLU C C 13 178.07 0.01 . 1 . . . . 91 GLU C . 17946 1 1079 . 1 1 91 91 GLU CA C 13 58.69 0.14 . 1 . . . . 91 GLU CA . 17946 1 1080 . 1 1 91 91 GLU CB C 13 30.44 0.09 . 1 . . . . 91 GLU CB . 17946 1 1081 . 1 1 91 91 GLU CG C 13 36.54 0.03 . 1 . . . . 91 GLU CG . 17946 1 1082 . 1 1 91 91 GLU N N 15 119.33 0.03 . 1 . . . . 91 GLU N . 17946 1 1083 . 1 1 92 92 GLU H H 1 8.06 0.01 . 1 . . . . 92 GLU H . 17946 1 1084 . 1 1 92 92 GLU HA H 1 5.24 0.01 . 1 . . . . 92 GLU HA . 17946 1 1085 . 1 1 92 92 GLU HB2 H 1 2.25 0.01 . 2 . . . . 92 GLU HB2 . 17946 1 1086 . 1 1 92 92 GLU HB3 H 1 2.25 0.01 . 2 . . . . 92 GLU HB3 . 17946 1 1087 . 1 1 92 92 GLU HG2 H 1 1.88 0.02 . 2 . . . . 92 GLU HG2 . 17946 1 1088 . 1 1 92 92 GLU HG3 H 1 1.88 0.02 . 2 . . . . 92 GLU HG3 . 17946 1 1089 . 1 1 92 92 GLU C C 13 172.75 0.00 . 1 . . . . 92 GLU C . 17946 1 1090 . 1 1 92 92 GLU CA C 13 55.26 0.12 . 1 . . . . 92 GLU CA . 17946 1 1091 . 1 1 92 92 GLU CB C 13 33.99 0.09 . 1 . . . . 92 GLU CB . 17946 1 1092 . 1 1 92 92 GLU CG C 13 35.71 0.12 . 1 . . . . 92 GLU CG . 17946 1 1093 . 1 1 92 92 GLU N N 15 119.96 0.06 . 1 . . . . 92 GLU N . 17946 1 1094 . 1 1 93 93 LEU H H 1 8.95 0.01 . 1 . . . . 93 LEU H . 17946 1 1095 . 1 1 93 93 LEU HA H 1 4.57 0.01 . 1 . . . . 93 LEU HA . 17946 1 1096 . 1 1 93 93 LEU HB2 H 1 1.65 0.01 . 2 . . . . 93 LEU HB2 . 17946 1 1097 . 1 1 93 93 LEU HB3 H 1 1.87 0.01 . 2 . . . . 93 LEU HB3 . 17946 1 1098 . 1 1 93 93 LEU HG H 1 1.48 0.02 . 1 . . . . 93 LEU HG . 17946 1 1099 . 1 1 93 93 LEU HD11 H 1 0.82 0.01 . 2 . . . . 93 LEU HD1# . 17946 1 1100 . 1 1 93 93 LEU HD12 H 1 0.82 0.01 . 2 . . . . 93 LEU HD1# . 17946 1 1101 . 1 1 93 93 LEU HD13 H 1 0.82 0.01 . 2 . . . . 93 LEU HD1# . 17946 1 1102 . 1 1 93 93 LEU HD21 H 1 0.83 0.01 . 2 . . . . 93 LEU HD2# . 17946 1 1103 . 1 1 93 93 LEU HD22 H 1 0.83 0.01 . 2 . . . . 93 LEU HD2# . 17946 1 1104 . 1 1 93 93 LEU HD23 H 1 0.83 0.01 . 2 . . . . 93 LEU HD2# . 17946 1 1105 . 1 1 93 93 LEU C C 13 174.08 0.01 . 1 . . . . 93 LEU C . 17946 1 1106 . 1 1 93 93 LEU CA C 13 53.36 0.10 . 1 . . . . 93 LEU CA . 17946 1 1107 . 1 1 93 93 LEU CB C 13 45.65 0.18 . 1 . . . . 93 LEU CB . 17946 1 1108 . 1 1 93 93 LEU CD1 C 13 26.76 0.21 . 2 . . . . 93 LEU CD1 . 17946 1 1109 . 1 1 93 93 LEU CD2 C 13 24.94 0.25 . 2 . . . . 93 LEU CD2 . 17946 1 1110 . 1 1 93 93 LEU N N 15 129.86 0.05 . 1 . . . . 93 LEU N . 17946 1 1111 . 1 1 94 94 MET H H 1 8.00 0.01 . 1 . . . . 94 MET H . 17946 1 1112 . 1 1 94 94 MET HA H 1 5.14 0.01 . 1 . . . . 94 MET HA . 17946 1 1113 . 1 1 94 94 MET HB2 H 1 2.14 0.03 . 2 . . . . 94 MET HB2 . 17946 1 1114 . 1 1 94 94 MET HB3 H 1 2.15 0.02 . 2 . . . . 94 MET HB3 . 17946 1 1115 . 1 1 94 94 MET HG2 H 1 2.36 0.01 . 2 . . . . 94 MET HG2 . 17946 1 1116 . 1 1 94 94 MET HG3 H 1 2.36 0.01 . 2 . . . . 94 MET HG3 . 17946 1 1117 . 1 1 94 94 MET C C 13 174.32 0.02 . 1 . . . . 94 MET C . 17946 1 1118 . 1 1 94 94 MET CA C 13 52.16 0.20 . 1 . . . . 94 MET CA . 17946 1 1119 . 1 1 94 94 MET CB C 13 30.37 0.30 . 1 . . . . 94 MET CB . 17946 1 1120 . 1 1 94 94 MET CG C 13 32.04 0.00 . 1 . . . . 94 MET CG . 17946 1 1121 . 1 1 94 94 MET N N 15 120.43 0.08 . 1 . . . . 94 MET N . 17946 1 1122 . 1 1 95 95 ILE H H 1 9.73 0.01 . 1 . . . . 95 ILE H . 17946 1 1123 . 1 1 95 95 ILE HA H 1 4.66 0.01 . 1 . . . . 95 ILE HA . 17946 1 1124 . 1 1 95 95 ILE HB H 1 2.37 0.02 . 1 . . . . 95 ILE HB . 17946 1 1125 . 1 1 95 95 ILE HG12 H 1 1.39 0.03 . 2 . . . . 95 ILE HG12 . 17946 1 1126 . 1 1 95 95 ILE HG13 H 1 1.44 0.03 . 2 . . . . 95 ILE HG13 . 17946 1 1127 . 1 1 95 95 ILE HG21 H 1 0.99 0.01 . 1 . . . . 95 ILE HG2# . 17946 1 1128 . 1 1 95 95 ILE HG22 H 1 0.99 0.01 . 1 . . . . 95 ILE HG2# . 17946 1 1129 . 1 1 95 95 ILE HG23 H 1 0.99 0.01 . 1 . . . . 95 ILE HG2# . 17946 1 1130 . 1 1 95 95 ILE HD11 H 1 0.74 0.02 . 1 . . . . 95 ILE HD1# . 17946 1 1131 . 1 1 95 95 ILE HD12 H 1 0.74 0.02 . 1 . . . . 95 ILE HD1# . 17946 1 1132 . 1 1 95 95 ILE HD13 H 1 0.74 0.02 . 1 . . . . 95 ILE HD1# . 17946 1 1133 . 1 1 95 95 ILE C C 13 177.45 0.10 . 1 . . . . 95 ILE C . 17946 1 1134 . 1 1 95 95 ILE CA C 13 60.43 0.07 . 1 . . . . 95 ILE CA . 17946 1 1135 . 1 1 95 95 ILE CB C 13 37.48 0.21 . 1 . . . . 95 ILE CB . 17946 1 1136 . 1 1 95 95 ILE CG1 C 13 27.88 0.10 . 1 . . . . 95 ILE CG1 . 17946 1 1137 . 1 1 95 95 ILE CG2 C 13 19.91 0.12 . 1 . . . . 95 ILE CG2 . 17946 1 1138 . 1 1 95 95 ILE CD1 C 13 12.14 0.08 . 1 . . . . 95 ILE CD1 . 17946 1 1139 . 1 1 95 95 ILE N N 15 125.83 0.06 . 1 . . . . 95 ILE N . 17946 1 1140 . 1 1 96 96 ILE H H 1 9.21 0.01 . 1 . . . . 96 ILE H . 17946 1 1141 . 1 1 96 96 ILE HA H 1 5.77 0.01 . 1 . . . . 96 ILE HA . 17946 1 1142 . 1 1 96 96 ILE HB H 1 2.84 0.02 . 1 . . . . 96 ILE HB . 17946 1 1143 . 1 1 96 96 ILE HG21 H 1 1.06 0.02 . 1 . . . . 96 ILE HG2# . 17946 1 1144 . 1 1 96 96 ILE HG22 H 1 1.06 0.02 . 1 . . . . 96 ILE HG2# . 17946 1 1145 . 1 1 96 96 ILE HG23 H 1 1.06 0.02 . 1 . . . . 96 ILE HG2# . 17946 1 1146 . 1 1 96 96 ILE HD11 H 1 1.20 0.02 . 1 . . . . 96 ILE HD1# . 17946 1 1147 . 1 1 96 96 ILE HD12 H 1 1.20 0.02 . 1 . . . . 96 ILE HD1# . 17946 1 1148 . 1 1 96 96 ILE HD13 H 1 1.20 0.02 . 1 . . . . 96 ILE HD1# . 17946 1 1149 . 1 1 96 96 ILE C C 13 174.19 0.01 . 1 . . . . 96 ILE C . 17946 1 1150 . 1 1 96 96 ILE CA C 13 60.62 0.18 . 1 . . . . 96 ILE CA . 17946 1 1151 . 1 1 96 96 ILE CB C 13 38.90 0.16 . 1 . . . . 96 ILE CB . 17946 1 1152 . 1 1 96 96 ILE CG2 C 13 17.92 0.19 . 1 . . . . 96 ILE CG2 . 17946 1 1153 . 1 1 96 96 ILE CD1 C 13 16.77 0.23 . 1 . . . . 96 ILE CD1 . 17946 1 1154 . 1 1 96 96 ILE N N 15 120.66 0.12 . 1 . . . . 96 ILE N . 17946 1 1155 . 1 1 97 97 GLY H H 1 6.33 0.01 . 1 . . . . 97 GLY H . 17946 1 1156 . 1 1 97 97 GLY HA2 H 1 2.13 0.01 . 2 . . . . 97 GLY HA2 . 17946 1 1157 . 1 1 97 97 GLY HA3 H 1 4.05 0.01 . 2 . . . . 97 GLY HA3 . 17946 1 1158 . 1 1 97 97 GLY C C 13 174.32 0.02 . 1 . . . . 97 GLY C . 17946 1 1159 . 1 1 97 97 GLY CA C 13 41.27 0.20 . 1 . . . . 97 GLY CA . 17946 1 1160 . 1 1 97 97 GLY N N 15 102.41 0.10 . 1 . . . . 97 GLY N . 17946 1 1161 . 1 1 98 98 GLY H H 1 7.83 0.02 . 1 . . . . 98 GLY H . 17946 1 1162 . 1 1 98 98 GLY HA2 H 1 3.01 0.01 . 2 . . . . 98 GLY HA2 . 17946 1 1163 . 1 1 98 98 GLY HA3 H 1 4.08 0.01 . 2 . . . . 98 GLY HA3 . 17946 1 1164 . 1 1 98 98 GLY C C 13 173.84 0.06 . 1 . . . . 98 GLY C . 17946 1 1165 . 1 1 98 98 GLY CA C 13 46.53 0.08 . 1 . . . . 98 GLY CA . 17946 1 1166 . 1 1 98 98 GLY N N 15 110.43 0.07 . 1 . . . . 98 GLY N . 17946 1 1167 . 1 1 99 99 ALA H H 1 7.43 0.01 . 1 . . . . 99 ALA H . 17946 1 1168 . 1 1 99 99 ALA HA H 1 3.97 0.01 . 1 . . . . 99 ALA HA . 17946 1 1169 . 1 1 99 99 ALA HB1 H 1 1.72 0.01 . 1 . . . . 99 ALA HB# . 17946 1 1170 . 1 1 99 99 ALA HB2 H 1 1.72 0.01 . 1 . . . . 99 ALA HB# . 17946 1 1171 . 1 1 99 99 ALA HB3 H 1 1.72 0.01 . 1 . . . . 99 ALA HB# . 17946 1 1172 . 1 1 99 99 ALA C C 13 179.80 0.06 . 1 . . . . 99 ALA C . 17946 1 1173 . 1 1 99 99 ALA CA C 13 57.00 0.05 . 1 . . . . 99 ALA CA . 17946 1 1174 . 1 1 99 99 ALA CB C 13 19.07 0.18 . 1 . . . . 99 ALA CB . 17946 1 1175 . 1 1 99 99 ALA N N 15 124.07 0.07 . 1 . . . . 99 ALA N . 17946 1 1176 . 1 1 100 100 THR H H 1 8.86 0.01 . 1 . . . . 100 THR H . 17946 1 1177 . 1 1 100 100 THR HA H 1 4.34 0.02 . 1 . . . . 100 THR HA . 17946 1 1178 . 1 1 100 100 THR HB H 1 4.35 0.01 . 1 . . . . 100 THR HB . 17946 1 1179 . 1 1 100 100 THR HG21 H 1 1.59 0.01 . 1 . . . . 100 THR HG2# . 17946 1 1180 . 1 1 100 100 THR HG22 H 1 1.59 0.01 . 1 . . . . 100 THR HG2# . 17946 1 1181 . 1 1 100 100 THR HG23 H 1 1.59 0.01 . 1 . . . . 100 THR HG2# . 17946 1 1182 . 1 1 100 100 THR C C 13 178.71 0.01 . 1 . . . . 100 THR C . 17946 1 1183 . 1 1 100 100 THR CA C 13 66.56 0.09 . 1 . . . . 100 THR CA . 17946 1 1184 . 1 1 100 100 THR CB C 13 68.04 0.13 . 1 . . . . 100 THR CB . 17946 1 1185 . 1 1 100 100 THR CG2 C 13 22.33 0.13 . 1 . . . . 100 THR CG2 . 17946 1 1186 . 1 1 100 100 THR N N 15 109.66 0.17 . 1 . . . . 100 THR N . 17946 1 1187 . 1 1 101 101 ILE H H 1 6.76 0.01 . 1 . . . . 101 ILE H . 17946 1 1188 . 1 1 101 101 ILE HA H 1 3.75 0.02 . 1 . . . . 101 ILE HA . 17946 1 1189 . 1 1 101 101 ILE HB H 1 2.14 0.02 . 1 . . . . 101 ILE HB . 17946 1 1190 . 1 1 101 101 ILE HG12 H 1 1.01 0.02 . 2 . . . . 101 ILE HG12 . 17946 1 1191 . 1 1 101 101 ILE HG13 H 1 1.59 0.02 . 2 . . . . 101 ILE HG13 . 17946 1 1192 . 1 1 101 101 ILE HG21 H 1 0.62 0.01 . 1 . . . . 101 ILE HG2# . 17946 1 1193 . 1 1 101 101 ILE HG22 H 1 0.62 0.01 . 1 . . . . 101 ILE HG2# . 17946 1 1194 . 1 1 101 101 ILE HG23 H 1 0.62 0.01 . 1 . . . . 101 ILE HG2# . 17946 1 1195 . 1 1 101 101 ILE HD11 H 1 0.13 0.01 . 1 . . . . 101 ILE HD1# . 17946 1 1196 . 1 1 101 101 ILE HD12 H 1 0.13 0.01 . 1 . . . . 101 ILE HD1# . 17946 1 1197 . 1 1 101 101 ILE HD13 H 1 0.13 0.01 . 1 . . . . 101 ILE HD1# . 17946 1 1198 . 1 1 101 101 ILE C C 13 178.50 0.01 . 1 . . . . 101 ILE C . 17946 1 1199 . 1 1 101 101 ILE CA C 13 61.72 0.22 . 1 . . . . 101 ILE CA . 17946 1 1200 . 1 1 101 101 ILE CB C 13 35.55 0.09 . 1 . . . . 101 ILE CB . 17946 1 1201 . 1 1 101 101 ILE CG1 C 13 21.84 0.30 . 1 . . . . 101 ILE CG1 . 17946 1 1202 . 1 1 101 101 ILE CG2 C 13 18.88 0.27 . 1 . . . . 101 ILE CG2 . 17946 1 1203 . 1 1 101 101 ILE CD1 C 13 10.15 0.14 . 1 . . . . 101 ILE CD1 . 17946 1 1204 . 1 1 101 101 ILE N N 15 124.68 0.10 . 1 . . . . 101 ILE N . 17946 1 1205 . 1 1 102 102 TYR H H 1 8.69 0.01 . 1 . . . . 102 TYR H . 17946 1 1206 . 1 1 102 102 TYR HA H 1 4.46 0.01 . 1 . . . . 102 TYR HA . 17946 1 1207 . 1 1 102 102 TYR HB2 H 1 2.32 0.01 . 2 . . . . 102 TYR HB2 . 17946 1 1208 . 1 1 102 102 TYR HB3 H 1 2.56 0.02 . 2 . . . . 102 TYR HB3 . 17946 1 1209 . 1 1 102 102 TYR C C 13 178.54 0.00 . 1 . . . . 102 TYR C . 17946 1 1210 . 1 1 102 102 TYR CA C 13 58.98 0.20 . 1 . . . . 102 TYR CA . 17946 1 1211 . 1 1 102 102 TYR CB C 13 38.01 0.28 . 1 . . . . 102 TYR CB . 17946 1 1212 . 1 1 102 102 TYR N N 15 118.90 0.10 . 1 . . . . 102 TYR N . 17946 1 1213 . 1 1 103 103 ASN H H 1 8.59 0.02 . 1 . . . . 103 ASN H . 17946 1 1214 . 1 1 103 103 ASN HA H 1 4.22 0.01 . 1 . . . . 103 ASN HA . 17946 1 1215 . 1 1 103 103 ASN HB2 H 1 2.83 0.01 . 2 . . . . 103 ASN HB2 . 17946 1 1216 . 1 1 103 103 ASN HB3 H 1 3.06 0.01 . 2 . . . . 103 ASN HB3 . 17946 1 1217 . 1 1 103 103 ASN HD21 H 1 7.05 0.01 . 2 . . . . 103 ASN HD21 . 17946 1 1218 . 1 1 103 103 ASN HD22 H 1 7.48 0.01 . 2 . . . . 103 ASN HD22 . 17946 1 1219 . 1 1 103 103 ASN C C 13 178.01 0.05 . 1 . . . . 103 ASN C . 17946 1 1220 . 1 1 103 103 ASN CA C 13 56.62 0.12 . 1 . . . . 103 ASN CA . 17946 1 1221 . 1 1 103 103 ASN CB C 13 38.53 0.22 . 1 . . . . 103 ASN CB . 17946 1 1222 . 1 1 103 103 ASN CG C 13 175.87 0.00 . 1 . . . . 103 ASN CG . 17946 1 1223 . 1 1 103 103 ASN N N 15 114.95 0.06 . 1 . . . . 103 ASN N . 17946 1 1224 . 1 1 103 103 ASN ND2 N 15 110.96 0.20 . 1 . . . . 103 ASN ND2 . 17946 1 1225 . 1 1 104 104 GLN H H 1 7.56 0.01 . 1 . . . . 104 GLN H . 17946 1 1226 . 1 1 104 104 GLN HA H 1 4.21 0.00 . 1 . . . . 104 GLN HA . 17946 1 1227 . 1 1 104 104 GLN HB2 H 1 2.32 0.02 . 2 . . . . 104 GLN HB2 . 17946 1 1228 . 1 1 104 104 GLN HB3 H 1 2.32 0.02 . 2 . . . . 104 GLN HB3 . 17946 1 1229 . 1 1 104 104 GLN HG2 H 1 2.30 0.01 . 2 . . . . 104 GLN HG2 . 17946 1 1230 . 1 1 104 104 GLN HG3 H 1 2.31 0.01 . 2 . . . . 104 GLN HG3 . 17946 1 1231 . 1 1 104 104 GLN HE21 H 1 7.16 0.01 . 2 . . . . 104 GLN HE2A . 17946 1 1232 . 1 1 104 104 GLN HE22 H 1 9.27 0.01 . 2 . . . . 104 GLN HE2B . 17946 1 1233 . 1 1 104 104 GLN C C 13 177.89 0.02 . 1 . . . . 104 GLN C . 17946 1 1234 . 1 1 104 104 GLN CA C 13 58.67 0.07 . 1 . . . . 104 GLN CA . 17946 1 1235 . 1 1 104 104 GLN CB C 13 32.44 0.26 . 1 . . . . 104 GLN CB . 17946 1 1236 . 1 1 104 104 GLN CG C 13 36.60 0.05 . 1 . . . . 104 GLN CG . 17946 1 1237 . 1 1 104 104 GLN N N 15 116.89 0.08 . 1 . . . . 104 GLN N . 17946 1 1238 . 1 1 104 104 GLN NE2 N 15 114.2 0.19 . 1 . . . . 104 GLN NE2 . 17946 1 1239 . 1 1 105 105 CYS H H 1 7.81 0.01 . 1 . . . . 105 CYS H . 17946 1 1240 . 1 1 105 105 CYS HA H 1 4.52 0.01 . 1 . . . . 105 CYS HA . 17946 1 1241 . 1 1 105 105 CYS HB2 H 1 2.9 0.03 . 2 . . . . 105 CYS HB2 . 17946 1 1242 . 1 1 105 105 CYS HB3 H 1 2.94 0.01 . 2 . . . . 105 CYS HB3 . 17946 1 1243 . 1 1 105 105 CYS C C 13 175.11 0.01 . 1 . . . . 105 CYS C . 17946 1 1244 . 1 1 105 105 CYS CA C 13 60.7 0.06 . 1 . . . . 105 CYS CA . 17946 1 1245 . 1 1 105 105 CYS CB C 13 30.35 0.21 . 1 . . . . 105 CYS CB . 17946 1 1246 . 1 1 105 105 CYS N N 15 113.77 0.09 . 1 . . . . 105 CYS N . 17946 1 1247 . 1 1 106 106 LEU H H 1 7.47 0.01 . 1 . . . . 106 LEU H . 17946 1 1248 . 1 1 106 106 LEU HA H 1 4.00 0.01 . 1 . . . . 106 LEU HA . 17946 1 1249 . 1 1 106 106 LEU HB2 H 1 1.73 0.01 . 2 . . . . 106 LEU HB2 . 17946 1 1250 . 1 1 106 106 LEU HB3 H 1 1.90 0.02 . 2 . . . . 106 LEU HB3 . 17946 1 1251 . 1 1 106 106 LEU HG H 1 1.85 0.02 . 1 . . . . 106 LEU HG . 17946 1 1252 . 1 1 106 106 LEU HD11 H 1 1.05 0.01 . 2 . . . . 106 LEU HD1# . 17946 1 1253 . 1 1 106 106 LEU HD12 H 1 1.05 0.01 . 2 . . . . 106 LEU HD1# . 17946 1 1254 . 1 1 106 106 LEU HD13 H 1 1.05 0.01 . 2 . . . . 106 LEU HD1# . 17946 1 1255 . 1 1 106 106 LEU HD21 H 1 1.15 0.01 . 2 . . . . 106 LEU HD2# . 17946 1 1256 . 1 1 106 106 LEU HD22 H 1 1.15 0.01 . 2 . . . . 106 LEU HD2# . 17946 1 1257 . 1 1 106 106 LEU HD23 H 1 1.15 0.01 . 2 . . . . 106 LEU HD2# . 17946 1 1258 . 1 1 106 106 LEU C C 13 177.45 0.01 . 1 . . . . 106 LEU C . 17946 1 1259 . 1 1 106 106 LEU CA C 13 59.25 0.26 . 1 . . . . 106 LEU CA . 17946 1 1260 . 1 1 106 106 LEU CB C 13 40.84 0.24 . 1 . . . . 106 LEU CB . 17946 1 1261 . 1 1 106 106 LEU CG C 13 26.81 0.20 . 1 . . . . 106 LEU CG . 17946 1 1262 . 1 1 106 106 LEU CD1 C 13 26.61 0.18 . 2 . . . . 106 LEU CD1 . 17946 1 1263 . 1 1 106 106 LEU CD2 C 13 24.11 0.11 . 2 . . . . 106 LEU CD2 . 17946 1 1264 . 1 1 106 106 LEU N N 15 121.29 0.06 . 1 . . . . 106 LEU N . 17946 1 1265 . 1 1 107 107 ALA H H 1 8.65 0.01 . 1 . . . . 107 ALA H . 17946 1 1266 . 1 1 107 107 ALA HA H 1 3.68 0.01 . 1 . . . . 107 ALA HA . 17946 1 1267 . 1 1 107 107 ALA HB1 H 1 1.41 0.01 . 1 . . . . 107 ALA HB# . 17946 1 1268 . 1 1 107 107 ALA HB2 H 1 1.41 0.01 . 1 . . . . 107 ALA HB# . 17946 1 1269 . 1 1 107 107 ALA HB3 H 1 1.41 0.01 . 1 . . . . 107 ALA HB# . 17946 1 1270 . 1 1 107 107 ALA C C 13 178.32 0.02 . 1 . . . . 107 ALA C . 17946 1 1271 . 1 1 107 107 ALA CA C 13 54.92 0.20 . 1 . . . . 107 ALA CA . 17946 1 1272 . 1 1 107 107 ALA CB C 13 17.93 0.18 . 1 . . . . 107 ALA CB . 17946 1 1273 . 1 1 107 107 ALA N N 15 116.68 0.06 . 1 . . . . 107 ALA N . 17946 1 1274 . 1 1 108 108 ALA H H 1 7.51 0.01 . 1 . . . . 108 ALA H . 17946 1 1275 . 1 1 108 108 ALA HA H 1 4.35 0.01 . 1 . . . . 108 ALA HA . 17946 1 1276 . 1 1 108 108 ALA HB1 H 1 1.40 0.00 . 1 . . . . 108 ALA HB# . 17946 1 1277 . 1 1 108 108 ALA HB2 H 1 1.40 0.00 . 1 . . . . 108 ALA HB# . 17946 1 1278 . 1 1 108 108 ALA HB3 H 1 1.40 0.00 . 1 . . . . 108 ALA HB# . 17946 1 1279 . 1 1 108 108 ALA C C 13 176.91 0.00 . 1 . . . . 108 ALA C . 17946 1 1280 . 1 1 108 108 ALA CA C 13 51.47 0.21 . 1 . . . . 108 ALA CA . 17946 1 1281 . 1 1 108 108 ALA CB C 13 19.61 0.32 . 1 . . . . 108 ALA CB . 17946 1 1282 . 1 1 108 108 ALA N N 15 118.77 0.04 . 1 . . . . 108 ALA N . 17946 1 1283 . 1 1 109 109 ALA H H 1 7.57 0.01 . 1 . . . . 109 ALA H . 17946 1 1284 . 1 1 109 109 ALA HA H 1 4.21 0.01 . 1 . . . . 109 ALA HA . 17946 1 1285 . 1 1 109 109 ALA HB1 H 1 1.68 0.01 . 1 . . . . 109 ALA HB# . 17946 1 1286 . 1 1 109 109 ALA HB2 H 1 1.68 0.01 . 1 . . . . 109 ALA HB# . 17946 1 1287 . 1 1 109 109 ALA HB3 H 1 1.68 0.01 . 1 . . . . 109 ALA HB# . 17946 1 1288 . 1 1 109 109 ALA C C 13 177.05 0.02 . 1 . . . . 109 ALA C . 17946 1 1289 . 1 1 109 109 ALA CA C 13 53.54 0.21 . 1 . . . . 109 ALA CA . 17946 1 1290 . 1 1 109 109 ALA CB C 13 18.16 0.18 . 1 . . . . 109 ALA CB . 17946 1 1291 . 1 1 109 109 ALA N N 15 121.07 0.08 . 1 . . . . 109 ALA N . 17946 1 1292 . 1 1 110 110 ASP H H 1 9.87 0.01 . 1 . . . . 110 ASP H . 17946 1 1293 . 1 1 110 110 ASP HA H 1 4.82 0.01 . 1 . . . . 110 ASP HA . 17946 1 1294 . 1 1 110 110 ASP HB2 H 1 2.79 0.01 . 2 . . . . 110 ASP HB2 . 17946 1 1295 . 1 1 110 110 ASP HB3 H 1 3.02 0.01 . 2 . . . . 110 ASP HB3 . 17946 1 1296 . 1 1 110 110 ASP C C 13 177.05 0.02 . 1 . . . . 110 ASP C . 17946 1 1297 . 1 1 110 110 ASP CA C 13 56.49 0.08 . 1 . . . . 110 ASP CA . 17946 1 1298 . 1 1 110 110 ASP CB C 13 44.25 0.24 . 1 . . . . 110 ASP CB . 17946 1 1299 . 1 1 110 110 ASP N N 15 122.47 0.10 . 1 . . . . 110 ASP N . 17946 1 1300 . 1 1 111 111 ARG H H 1 7.95 0.01 . 1 . . . . 111 ARG H . 17946 1 1301 . 1 1 111 111 ARG HA H 1 5.81 0.02 . 1 . . . . 111 ARG HA . 17946 1 1302 . 1 1 111 111 ARG HB2 H 1 1.89 0.01 . 2 . . . . 111 ARG HB2 . 17946 1 1303 . 1 1 111 111 ARG HB3 H 1 2.45 0.03 . 2 . . . . 111 ARG HB3 . 17946 1 1304 . 1 1 111 111 ARG HG2 H 1 1.63 0.01 . 2 . . . . 111 ARG HG2 . 17946 1 1305 . 1 1 111 111 ARG HG3 H 1 1.67 0.01 . 2 . . . . 111 ARG HG3 . 17946 1 1306 . 1 1 111 111 ARG HD2 H 1 2.86 0.02 . 2 . . . . 111 ARG HD2 . 17946 1 1307 . 1 1 111 111 ARG HD3 H 1 3.24 0.02 . 2 . . . . 111 ARG HD3 . 17946 1 1308 . 1 1 111 111 ARG C C 13 175.34 0.01 . 1 . . . . 111 ARG C . 17946 1 1309 . 1 1 111 111 ARG CA C 13 55.07 0.23 . 1 . . . . 111 ARG CA . 17946 1 1310 . 1 1 111 111 ARG CB C 13 35.40 0.23 . 1 . . . . 111 ARG CB . 17946 1 1311 . 1 1 111 111 ARG CG C 13 27.81 0.18 . 1 . . . . 111 ARG CG . 17946 1 1312 . 1 1 111 111 ARG CD C 13 44.07 0.22 . 1 . . . . 111 ARG CD . 17946 1 1313 . 1 1 111 111 ARG N N 15 117.16 0.11 . 1 . . . . 111 ARG N . 17946 1 1314 . 1 1 112 112 LEU H H 1 9.12 0.01 . 1 . . . . 112 LEU H . 17946 1 1315 . 1 1 112 112 LEU HA H 1 5.29 0.01 . 1 . . . . 112 LEU HA . 17946 1 1316 . 1 1 112 112 LEU HB2 H 1 0.62 0.01 . 2 . . . . 112 LEU HB2 . 17946 1 1317 . 1 1 112 112 LEU HB3 H 1 1.17 0.03 . 2 . . . . 112 LEU HB3 . 17946 1 1318 . 1 1 112 112 LEU HG H 1 0.77 0.01 . 1 . . . . 112 LEU HG . 17946 1 1319 . 1 1 112 112 LEU HD11 H 1 -0.21 0.01 . 2 . . . . 112 LEU HD1# . 17946 1 1320 . 1 1 112 112 LEU HD12 H 1 -0.21 0.01 . 2 . . . . 112 LEU HD1# . 17946 1 1321 . 1 1 112 112 LEU HD13 H 1 -0.21 0.01 . 2 . . . . 112 LEU HD1# . 17946 1 1322 . 1 1 112 112 LEU HD21 H 1 -0.39 0.01 . 2 . . . . 112 LEU HD2# . 17946 1 1323 . 1 1 112 112 LEU HD22 H 1 -0.39 0.01 . 2 . . . . 112 LEU HD2# . 17946 1 1324 . 1 1 112 112 LEU HD23 H 1 -0.39 0.01 . 2 . . . . 112 LEU HD2# . 17946 1 1325 . 1 1 112 112 LEU C C 13 174.08 0.00 . 1 . . . . 112 LEU C . 17946 1 1326 . 1 1 112 112 LEU CA C 13 52.97 0.12 . 1 . . . . 112 LEU CA . 17946 1 1327 . 1 1 112 112 LEU CB C 13 44.01 0.10 . 1 . . . . 112 LEU CB . 17946 1 1328 . 1 1 112 112 LEU CG C 13 25.52 0.18 . 1 . . . . 112 LEU CG . 17946 1 1329 . 1 1 112 112 LEU CD1 C 13 22.81 0.14 . 2 . . . . 112 LEU CD1 . 17946 1 1330 . 1 1 112 112 LEU CD2 C 13 25.70 0.13 . 2 . . . . 112 LEU CD2 . 17946 1 1331 . 1 1 112 112 LEU N N 15 119.83 0.07 . 1 . . . . 112 LEU N . 17946 1 1332 . 1 1 113 113 TYR H H 1 9.63 0.01 . 1 . . . . 113 TYR H . 17946 1 1333 . 1 1 113 113 TYR HA H 1 4.69 0.01 . 1 . . . . 113 TYR HA . 17946 1 1334 . 1 1 113 113 TYR HB2 H 1 2.86 0.02 . 2 . . . . 113 TYR HB2 . 17946 1 1335 . 1 1 113 113 TYR HB3 H 1 3.33 0.01 . 2 . . . . 113 TYR HB3 . 17946 1 1336 . 1 1 113 113 TYR C C 13 174.66 0.03 . 1 . . . . 113 TYR C . 17946 1 1337 . 1 1 113 113 TYR CA C 13 55.58 0.14 . 1 . . . . 113 TYR CA . 17946 1 1338 . 1 1 113 113 TYR CB C 13 38.09 0.09 . 1 . . . . 113 TYR CB . 17946 1 1339 . 1 1 113 113 TYR N N 15 125.78 0.06 . 1 . . . . 113 TYR N . 17946 1 1340 . 1 1 114 114 LEU H H 1 8.64 0.01 . 1 . . . . 114 LEU H . 17946 1 1341 . 1 1 114 114 LEU HA H 1 5.03 0.01 . 1 . . . . 114 LEU HA . 17946 1 1342 . 1 1 114 114 LEU HB2 H 1 0.28 0.02 . 2 . . . . 114 LEU HB2 . 17946 1 1343 . 1 1 114 114 LEU HB3 H 1 1.40 0.01 . 2 . . . . 114 LEU HB3 . 17946 1 1344 . 1 1 114 114 LEU HG H 1 0.90 0.02 . 1 . . . . 114 LEU HG . 17946 1 1345 . 1 1 114 114 LEU HD11 H 1 -0.21 0.01 . 2 . . . . 114 LEU HD1# . 17946 1 1346 . 1 1 114 114 LEU HD12 H 1 -0.21 0.01 . 2 . . . . 114 LEU HD1# . 17946 1 1347 . 1 1 114 114 LEU HD13 H 1 -0.21 0.01 . 2 . . . . 114 LEU HD1# . 17946 1 1348 . 1 1 114 114 LEU HD21 H 1 -0.21 0.01 . 2 . . . . 114 LEU HD2# . 17946 1 1349 . 1 1 114 114 LEU HD22 H 1 -0.21 0.01 . 2 . . . . 114 LEU HD2# . 17946 1 1350 . 1 1 114 114 LEU HD23 H 1 -0.21 0.01 . 2 . . . . 114 LEU HD2# . 17946 1 1351 . 1 1 114 114 LEU C C 13 175.33 0.01 . 1 . . . . 114 LEU C . 17946 1 1352 . 1 1 114 114 LEU CA C 13 52.89 0.09 . 1 . . . . 114 LEU CA . 17946 1 1353 . 1 1 114 114 LEU CB C 13 44.25 0.14 . 1 . . . . 114 LEU CB . 17946 1 1354 . 1 1 114 114 LEU CG C 13 25.55 0.08 . 1 . . . . 114 LEU CG . 17946 1 1355 . 1 1 114 114 LEU CD1 C 13 25.55 0.12 . 2 . . . . 114 LEU CD1 . 17946 1 1356 . 1 1 114 114 LEU CD2 C 13 22.46 0.21 . 2 . . . . 114 LEU CD2 . 17946 1 1357 . 1 1 114 114 LEU N N 15 122.48 0.05 . 1 . . . . 114 LEU N . 17946 1 1358 . 1 1 115 115 THR H H 1 8.47 0.01 . 1 . . . . 115 THR H . 17946 1 1359 . 1 1 115 115 THR HA H 1 5.35 0.01 . 1 . . . . 115 THR HA . 17946 1 1360 . 1 1 115 115 THR HB H 1 3.85 0.01 . 1 . . . . 115 THR HB . 17946 1 1361 . 1 1 115 115 THR HG21 H 1 1.08 0.01 . 1 . . . . 115 THR HG2# . 17946 1 1362 . 1 1 115 115 THR HG22 H 1 1.08 0.01 . 1 . . . . 115 THR HG2# . 17946 1 1363 . 1 1 115 115 THR HG23 H 1 1.08 0.01 . 1 . . . . 115 THR HG2# . 17946 1 1364 . 1 1 115 115 THR C C 13 173.55 0.01 . 1 . . . . 115 THR C . 17946 1 1365 . 1 1 115 115 THR CA C 13 60.21 0.10 . 1 . . . . 115 THR CA . 17946 1 1366 . 1 1 115 115 THR CB C 13 69.14 0.26 . 1 . . . . 115 THR CB . 17946 1 1367 . 1 1 115 115 THR CG2 C 13 25.27 0.10 . 1 . . . . 115 THR CG2 . 17946 1 1368 . 1 1 115 115 THR N N 15 119.50 0.13 . 1 . . . . 115 THR N . 17946 1 1369 . 1 1 116 116 HIS H H 1 9.41 0.01 . 1 . . . . 116 HIS H . 17946 1 1370 . 1 1 116 116 HIS HA H 1 5.04 0.01 . 1 . . . . 116 HIS HA . 17946 1 1371 . 1 1 116 116 HIS HB2 H 1 2.91 0.01 . 2 . . . . 116 HIS HB2 . 17946 1 1372 . 1 1 116 116 HIS HB3 H 1 2.91 0.01 . 2 . . . . 116 HIS HB3 . 17946 1 1373 . 1 1 116 116 HIS C C 13 175.30 0.01 . 1 . . . . 116 HIS C . 17946 1 1374 . 1 1 116 116 HIS CA C 13 55.46 0.13 . 1 . . . . 116 HIS CA . 17946 1 1375 . 1 1 116 116 HIS CB C 13 31.06 0.13 . 1 . . . . 116 HIS CB . 17946 1 1376 . 1 1 116 116 HIS N N 15 126.28 0.06 . 1 . . . . 116 HIS N . 17946 1 1377 . 1 1 117 117 ILE H H 1 9.33 0.01 . 1 . . . . 117 ILE H . 17946 1 1378 . 1 1 117 117 ILE HA H 1 4.07 0.01 . 1 . . . . 117 ILE HA . 17946 1 1379 . 1 1 117 117 ILE HB H 1 0.80 0.01 . 1 . . . . 117 ILE HB . 17946 1 1380 . 1 1 117 117 ILE HG12 H 1 0.12 0.01 . 2 . . . . 117 ILE HG12 . 17946 1 1381 . 1 1 117 117 ILE HG13 H 1 0.73 0.01 . 2 . . . . 117 ILE HG13 . 17946 1 1382 . 1 1 117 117 ILE HG21 H 1 0.25 0.00 . 1 . . . . 117 ILE HG2# . 17946 1 1383 . 1 1 117 117 ILE HG22 H 1 0.25 0.00 . 1 . . . . 117 ILE HG2# . 17946 1 1384 . 1 1 117 117 ILE HG23 H 1 0.25 0.00 . 1 . . . . 117 ILE HG2# . 17946 1 1385 . 1 1 117 117 ILE HD11 H 1 -0.72 0.01 . 1 . . . . 117 ILE HD1# . 17946 1 1386 . 1 1 117 117 ILE HD12 H 1 -0.72 0.01 . 1 . . . . 117 ILE HD1# . 17946 1 1387 . 1 1 117 117 ILE HD13 H 1 -0.72 0.01 . 1 . . . . 117 ILE HD1# . 17946 1 1388 . 1 1 117 117 ILE C C 13 176.13 0.01 . 1 . . . . 117 ILE C . 17946 1 1389 . 1 1 117 117 ILE CA C 13 60.36 0.12 . 1 . . . . 117 ILE CA . 17946 1 1390 . 1 1 117 117 ILE CB C 13 39.20 0.13 . 1 . . . . 117 ILE CB . 17946 1 1391 . 1 1 117 117 ILE CG1 C 13 26.53 0.23 . 1 . . . . 117 ILE CG1 . 17946 1 1392 . 1 1 117 117 ILE CG2 C 13 18.38 0.20 . 1 . . . . 117 ILE CG2 . 17946 1 1393 . 1 1 117 117 ILE CD1 C 13 12.75 0.13 . 1 . . . . 117 ILE CD1 . 17946 1 1394 . 1 1 117 117 ILE N N 15 127.92 0.07 . 1 . . . . 117 ILE N . 17946 1 1395 . 1 1 118 118 GLU H H 1 8.50 0.01 . 1 . . . . 118 GLU H . 17946 1 1396 . 1 1 118 118 GLU HA H 1 4.29 0.01 . 1 . . . . 118 GLU HA . 17946 1 1397 . 1 1 118 118 GLU HB2 H 1 1.91 0.01 . 2 . . . . 118 GLU HB2 . 17946 1 1398 . 1 1 118 118 GLU HB3 H 1 2.22 0.01 . 2 . . . . 118 GLU HB3 . 17946 1 1399 . 1 1 118 118 GLU HG2 H 1 2.22 0.01 . 2 . . . . 118 GLU HG2 . 17946 1 1400 . 1 1 118 118 GLU HG3 H 1 2.22 0.01 . 2 . . . . 118 GLU HG3 . 17946 1 1401 . 1 1 118 118 GLU C C 13 173.29 0.01 . 1 . . . . 118 GLU C . 17946 1 1402 . 1 1 118 118 GLU CA C 13 55.61 0.08 . 1 . . . . 118 GLU CA . 17946 1 1403 . 1 1 118 118 GLU CB C 13 27.88 0.13 . 1 . . . . 118 GLU CB . 17946 1 1404 . 1 1 118 118 GLU CG C 13 36.06 0.17 . 1 . . . . 118 GLU CG . 17946 1 1405 . 1 1 118 118 GLU N N 15 129.98 0.07 . 1 . . . . 118 GLU N . 17946 1 1406 . 1 1 119 119 LEU H H 1 7.69 0.01 . 1 . . . . 119 LEU H . 17946 1 1407 . 1 1 119 119 LEU HA H 1 4.31 0.01 . 1 . . . . 119 LEU HA . 17946 1 1408 . 1 1 119 119 LEU HB2 H 1 0.89 0.00 . 2 . . . . 119 LEU HB2 . 17946 1 1409 . 1 1 119 119 LEU HB3 H 1 0.89 0.00 . 2 . . . . 119 LEU HB3 . 17946 1 1410 . 1 1 119 119 LEU HG H 1 0.93 0.00 . 1 . . . . 119 LEU HG . 17946 1 1411 . 1 1 119 119 LEU HD11 H 1 0.50 0.01 . 2 . . . . 119 LEU HD1# . 17946 1 1412 . 1 1 119 119 LEU HD12 H 1 0.50 0.01 . 2 . . . . 119 LEU HD1# . 17946 1 1413 . 1 1 119 119 LEU HD13 H 1 0.50 0.01 . 2 . . . . 119 LEU HD1# . 17946 1 1414 . 1 1 119 119 LEU HD21 H 1 0.62 0.00 . 2 . . . . 119 LEU HD2# . 17946 1 1415 . 1 1 119 119 LEU HD22 H 1 0.62 0.00 . 2 . . . . 119 LEU HD2# . 17946 1 1416 . 1 1 119 119 LEU HD23 H 1 0.62 0.00 . 2 . . . . 119 LEU HD2# . 17946 1 1417 . 1 1 119 119 LEU C C 13 173.72 0.01 . 1 . . . . 119 LEU C . 17946 1 1418 . 1 1 119 119 LEU CA C 13 54.82 0.12 . 1 . . . . 119 LEU CA . 17946 1 1419 . 1 1 119 119 LEU CB C 13 45.98 0.10 . 1 . . . . 119 LEU CB . 17946 1 1420 . 1 1 119 119 LEU CG C 13 27.22 0.00 . 1 . . . . 119 LEU CG . 17946 1 1421 . 1 1 119 119 LEU CD1 C 13 26.31 0.17 . 2 . . . . 119 LEU CD1 . 17946 1 1422 . 1 1 119 119 LEU CD2 C 13 21.93 0.10 . 2 . . . . 119 LEU CD2 . 17946 1 1423 . 1 1 119 119 LEU N N 15 128.23 0.04 . 1 . . . . 119 LEU N . 17946 1 1424 . 1 1 120 120 THR H H 1 8.98 0.01 . 1 . . . . 120 THR H . 17946 1 1425 . 1 1 120 120 THR HA H 1 4.82 0.01 . 1 . . . . 120 THR HA . 17946 1 1426 . 1 1 120 120 THR HB H 1 4.06 0.01 . 1 . . . . 120 THR HB . 17946 1 1427 . 1 1 120 120 THR HG21 H 1 1.21 0.01 . 1 . . . . 120 THR HG2# . 17946 1 1428 . 1 1 120 120 THR HG22 H 1 1.21 0.01 . 1 . . . . 120 THR HG2# . 17946 1 1429 . 1 1 120 120 THR HG23 H 1 1.21 0.01 . 1 . . . . 120 THR HG2# . 17946 1 1430 . 1 1 120 120 THR C C 13 172.65 0.02 . 1 . . . . 120 THR C . 17946 1 1431 . 1 1 120 120 THR CA C 13 61.89 0.07 . 1 . . . . 120 THR CA . 17946 1 1432 . 1 1 120 120 THR CB C 13 69.06 0.15 . 1 . . . . 120 THR CB . 17946 1 1433 . 1 1 120 120 THR CG2 C 13 21.92 0.00 . 1 . . . . 120 THR CG2 . 17946 1 1434 . 1 1 120 120 THR N N 15 125.70 0.05 . 1 . . . . 120 THR N . 17946 1 1435 . 1 1 121 121 THR H H 1 8.89 0.01 . 1 . . . . 121 THR H . 17946 1 1436 . 1 1 121 121 THR HA H 1 4.76 0.02 . 1 . . . . 121 THR HA . 17946 1 1437 . 1 1 121 121 THR HB H 1 3.80 0.01 . 1 . . . . 121 THR HB . 17946 1 1438 . 1 1 121 121 THR HG21 H 1 1.13 0.02 . 1 . . . . 121 THR HG2# . 17946 1 1439 . 1 1 121 121 THR HG22 H 1 1.13 0.02 . 1 . . . . 121 THR HG2# . 17946 1 1440 . 1 1 121 121 THR HG23 H 1 1.13 0.02 . 1 . . . . 121 THR HG2# . 17946 1 1441 . 1 1 121 121 THR C C 13 171.91 0.02 . 1 . . . . 121 THR C . 17946 1 1442 . 1 1 121 121 THR CA C 13 59.67 0.07 . 1 . . . . 121 THR CA . 17946 1 1443 . 1 1 121 121 THR CB C 13 70.24 0.09 . 1 . . . . 121 THR CB . 17946 1 1444 . 1 1 121 121 THR CG2 C 13 19.77 0.00 . 1 . . . . 121 THR CG2 . 17946 1 1445 . 1 1 121 121 THR N N 15 122.56 0.05 . 1 . . . . 121 THR N . 17946 1 1446 . 1 1 122 122 GLU H H 1 8.18 0.00 . 1 . . . . 122 GLU H . 17946 1 1447 . 1 1 122 122 GLU HA H 1 4.38 0.01 . 1 . . . . 122 GLU HA . 17946 1 1448 . 1 1 122 122 GLU HB2 H 1 2.02 0.00 . 2 . . . . 122 GLU HB2 . 17946 1 1449 . 1 1 122 122 GLU HB3 H 1 2.02 0.00 . 2 . . . . 122 GLU HB3 . 17946 1 1450 . 1 1 122 122 GLU HG2 H 1 2.37 0.02 . 2 . . . . 122 GLU HG2 . 17946 1 1451 . 1 1 122 122 GLU HG3 H 1 2.37 0.02 . 2 . . . . 122 GLU HG3 . 17946 1 1452 . 1 1 122 122 GLU C C 13 175.64 0.01 . 1 . . . . 122 GLU C . 17946 1 1453 . 1 1 122 122 GLU CA C 13 57.42 0.13 . 1 . . . . 122 GLU CA . 17946 1 1454 . 1 1 122 122 GLU CB C 13 30.36 0.12 . 1 . . . . 122 GLU CB . 17946 1 1455 . 1 1 122 122 GLU CG C 13 36.52 0.11 . 1 . . . . 122 GLU CG . 17946 1 1456 . 1 1 122 122 GLU N N 15 126.47 0.08 . 1 . . . . 122 GLU N . 17946 1 1457 . 1 1 123 123 GLY H H 1 8.45 0.01 . 1 . . . . 123 GLY H . 17946 1 1458 . 1 1 123 123 GLY HA2 H 1 3.51 0.01 . 2 . . . . 123 GLY HA2 . 17946 1 1459 . 1 1 123 123 GLY HA3 H 1 4.74 0.00 . 2 . . . . 123 GLY HA3 . 17946 1 1460 . 1 1 123 123 GLY C C 13 171.66 0.02 . 1 . . . . 123 GLY C . 17946 1 1461 . 1 1 123 123 GLY CA C 13 45.30 0.06 . 1 . . . . 123 GLY CA . 17946 1 1462 . 1 1 123 123 GLY N N 15 105.69 0.08 . 1 . . . . 123 GLY N . 17946 1 1463 . 1 1 124 124 ASP H H 1 8.60 0.01 . 1 . . . . 124 ASP H . 17946 1 1464 . 1 1 124 124 ASP HA H 1 4.41 0.02 . 1 . . . . 124 ASP HA . 17946 1 1465 . 1 1 124 124 ASP HB2 H 1 2.46 0.01 . 2 . . . . 124 ASP HB2 . 17946 1 1466 . 1 1 124 124 ASP HB3 H 1 3.18 0.01 . 2 . . . . 124 ASP HB3 . 17946 1 1467 . 1 1 124 124 ASP C C 13 175.01 0.05 . 1 . . . . 124 ASP C . 17946 1 1468 . 1 1 124 124 ASP CA C 13 52.96 0.08 . 1 . . . . 124 ASP CA . 17946 1 1469 . 1 1 124 124 ASP CB C 13 42.45 0.27 . 1 . . . . 124 ASP CB . 17946 1 1470 . 1 1 124 124 ASP N N 15 114.67 0.09 . 1 . . . . 124 ASP N . 17946 1 1471 . 1 1 125 125 THR H H 1 6.53 0.01 . 1 . . . . 125 THR H . 17946 1 1472 . 1 1 125 125 THR HA H 1 4.30 0.02 . 1 . . . . 125 THR HA . 17946 1 1473 . 1 1 125 125 THR HB H 1 3.49 0.01 . 1 . . . . 125 THR HB . 17946 1 1474 . 1 1 125 125 THR HG21 H 1 1.31 0.03 . 1 . . . . 125 THR HG2# . 17946 1 1475 . 1 1 125 125 THR HG22 H 1 1.31 0.03 . 1 . . . . 125 THR HG2# . 17946 1 1476 . 1 1 125 125 THR HG23 H 1 1.31 0.03 . 1 . . . . 125 THR HG2# . 17946 1 1477 . 1 1 125 125 THR C C 13 173.21 0.01 . 1 . . . . 125 THR C . 17946 1 1478 . 1 1 125 125 THR CA C 13 61.35 0.14 . 1 . . . . 125 THR CA . 17946 1 1479 . 1 1 125 125 THR CB C 13 72.89 0.13 . 1 . . . . 125 THR CB . 17946 1 1480 . 1 1 125 125 THR CG2 C 13 24.42 0.05 . 1 . . . . 125 THR CG2 . 17946 1 1481 . 1 1 125 125 THR N N 15 111.21 0.07 . 1 . . . . 125 THR N . 17946 1 1482 . 1 1 126 126 TRP H H 1 9.12 0.01 . 1 . . . . 126 TRP H . 17946 1 1483 . 1 1 126 126 TRP HA H 1 5.46 0.01 . 1 . . . . 126 TRP HA . 17946 1 1484 . 1 1 126 126 TRP HB2 H 1 2.97 0.01 . 2 . . . . 126 TRP HB2 . 17946 1 1485 . 1 1 126 126 TRP HB3 H 1 3.22 0.01 . 2 . . . . 126 TRP HB3 . 17946 1 1486 . 1 1 126 126 TRP C C 13 175.00 0.04 . 1 . . . . 126 TRP C . 17946 1 1487 . 1 1 126 126 TRP CA C 13 58.62 0.16 . 1 . . . . 126 TRP CA . 17946 1 1488 . 1 1 126 126 TRP CB C 13 32.94 0.16 . 1 . . . . 126 TRP CB . 17946 1 1489 . 1 1 126 126 TRP N N 15 125.27 0.10 . 1 . . . . 126 TRP N . 17946 1 1490 . 1 1 126 126 TRP NE1 N 15 130.42 0.03 . 1 . . . . 126 TRP NE1 . 17946 1 1491 . 1 1 127 127 PHE H H 1 9.47 0.01 . 1 . . . . 127 PHE H . 17946 1 1492 . 1 1 127 127 PHE HA H 1 4.45 0.00 . 1 . . . . 127 PHE HA . 17946 1 1493 . 1 1 127 127 PHE HB2 H 1 2.36 0.01 . 2 . . . . 127 PHE HB2 . 17946 1 1494 . 1 1 127 127 PHE HB3 H 1 2.71 0.03 . 2 . . . . 127 PHE HB3 . 17946 1 1495 . 1 1 127 127 PHE CA C 13 56.92 0.02 . 1 . . . . 127 PHE CA . 17946 1 1496 . 1 1 127 127 PHE CB C 13 41.72 0.13 . 1 . . . . 127 PHE CB . 17946 1 1497 . 1 1 127 127 PHE N N 15 125.83 0.06 . 1 . . . . 127 PHE N . 17946 1 1498 . 1 1 128 128 PRO HA H 1 4.50 0.01 . 1 . . . . 128 PRO HA . 17946 1 1499 . 1 1 128 128 PRO HB2 H 1 1.74 0.01 . 2 . . . . 128 PRO HB2 . 17946 1 1500 . 1 1 128 128 PRO HB3 H 1 2.50 0.02 . 2 . . . . 128 PRO HB3 . 17946 1 1501 . 1 1 128 128 PRO HG2 H 1 1.02 0.01 . 2 . . . . 128 PRO HG2 . 17946 1 1502 . 1 1 128 128 PRO HG3 H 1 1.42 0.01 . 2 . . . . 128 PRO HG3 . 17946 1 1503 . 1 1 128 128 PRO HD2 H 1 3.12 0.01 . 2 . . . . 128 PRO HD2 . 17946 1 1504 . 1 1 128 128 PRO HD3 H 1 3.12 0.01 . 2 . . . . 128 PRO HD3 . 17946 1 1505 . 1 1 128 128 PRO C C 13 174.55 0.01 . 1 . . . . 128 PRO C . 17946 1 1506 . 1 1 128 128 PRO CA C 13 62.21 0.19 . 1 . . . . 128 PRO CA . 17946 1 1507 . 1 1 128 128 PRO CB C 13 31.89 0.19 . 1 . . . . 128 PRO CB . 17946 1 1508 . 1 1 128 128 PRO CG C 13 27.08 0.28 . 1 . . . . 128 PRO CG . 17946 1 1509 . 1 1 128 128 PRO CD C 13 49.68 0.29 . 1 . . . . 128 PRO CD . 17946 1 1510 . 1 1 129 129 ASP H H 1 8.45 0.01 . 1 . . . . 129 ASP H . 17946 1 1511 . 1 1 129 129 ASP HA H 1 4.50 0.01 . 1 . . . . 129 ASP HA . 17946 1 1512 . 1 1 129 129 ASP HB2 H 1 2.43 0.01 . 2 . . . . 129 ASP HB2 . 17946 1 1513 . 1 1 129 129 ASP HB3 H 1 2.76 0.01 . 2 . . . . 129 ASP HB3 . 17946 1 1514 . 1 1 129 129 ASP C C 13 176.52 0.02 . 1 . . . . 129 ASP C . 17946 1 1515 . 1 1 129 129 ASP CA C 13 53.47 0.13 . 1 . . . . 129 ASP CA . 17946 1 1516 . 1 1 129 129 ASP CB C 13 39.16 0.10 . 1 . . . . 129 ASP CB . 17946 1 1517 . 1 1 129 129 ASP N N 15 115.40 0.13 . 1 . . . . 129 ASP N . 17946 1 1518 . 1 1 130 130 TYR H H 1 8.33 0.01 . 1 . . . . 130 TYR H . 17946 1 1519 . 1 1 130 130 TYR HA H 1 4.77 0.03 . 1 . . . . 130 TYR HA . 17946 1 1520 . 1 1 130 130 TYR HB2 H 1 2.75 0.01 . 2 . . . . 130 TYR HB2 . 17946 1 1521 . 1 1 130 130 TYR HB3 H 1 3.19 0.01 . 2 . . . . 130 TYR HB3 . 17946 1 1522 . 1 1 130 130 TYR C C 13 176.25 0.00 . 1 . . . . 130 TYR C . 17946 1 1523 . 1 1 130 130 TYR CA C 13 58.22 0.20 . 1 . . . . 130 TYR CA . 17946 1 1524 . 1 1 130 130 TYR CB C 13 38.33 0.37 . 1 . . . . 130 TYR CB . 17946 1 1525 . 1 1 130 130 TYR N N 15 124.86 0.06 . 1 . . . . 130 TYR N . 17946 1 1526 . 1 1 131 131 GLU H H 1 8.24 0.01 . 1 . . . . 131 GLU H . 17946 1 1527 . 1 1 131 131 GLU HA H 1 4.32 0.01 . 1 . . . . 131 GLU HA . 17946 1 1528 . 1 1 131 131 GLU HB2 H 1 1.81 0.01 . 2 . . . . 131 GLU HB2 . 17946 1 1529 . 1 1 131 131 GLU HB3 H 1 1.81 0.01 . 2 . . . . 131 GLU HB3 . 17946 1 1530 . 1 1 131 131 GLU HG2 H 1 1.47 0.01 . 2 . . . . 131 GLU HG2 . 17946 1 1531 . 1 1 131 131 GLU HG3 H 1 1.80 0.01 . 2 . . . . 131 GLU HG3 . 17946 1 1532 . 1 1 131 131 GLU C C 13 175.66 0.06 . 1 . . . . 131 GLU C . 17946 1 1533 . 1 1 131 131 GLU CA C 13 58.53 0.19 . 1 . . . . 131 GLU CA . 17946 1 1534 . 1 1 131 131 GLU CB C 13 28.65 0.12 . 1 . . . . 131 GLU CB . 17946 1 1535 . 1 1 131 131 GLU CG C 13 37.69 0.08 . 1 . . . . 131 GLU CG . 17946 1 1536 . 1 1 131 131 GLU N N 15 123.47 0.11 . 1 . . . . 131 GLU N . 17946 1 1537 . 1 1 132 132 GLN H H 1 7.26 0.01 . 1 . . . . 132 GLN H . 17946 1 1538 . 1 1 132 132 GLN HA H 1 4.06 0.01 . 1 . . . . 132 GLN HA . 17946 1 1539 . 1 1 132 132 GLN HB2 H 1 1.68 0.01 . 2 . . . . 132 GLN HB2 . 17946 1 1540 . 1 1 132 132 GLN HB3 H 1 1.68 0.01 . 2 . . . . 132 GLN HB3 . 17946 1 1541 . 1 1 132 132 GLN HG2 H 1 1.42 0.01 . 2 . . . . 132 GLN HG2 . 17946 1 1542 . 1 1 132 132 GLN HG3 H 1 1.88 0.01 . 2 . . . . 132 GLN HG3 . 17946 1 1543 . 1 1 132 132 GLN HE21 H 1 6.79 0.02 . 2 . . . . 132 GLN HE21 . 17946 1 1544 . 1 1 132 132 GLN HE22 H 1 7.44 0.01 . 2 . . . . 132 GLN HE22 . 17946 1 1545 . 1 1 132 132 GLN C C 13 175.20 0.01 . 1 . . . . 132 GLN C . 17946 1 1546 . 1 1 132 132 GLN CA C 13 56.89 0.08 . 1 . . . . 132 GLN CA . 17946 1 1547 . 1 1 132 132 GLN CB C 13 28.71 0.11 . 1 . . . . 132 GLN CB . 17946 1 1548 . 1 1 132 132 GLN CG C 13 33.09 0.08 . 1 . . . . 132 GLN CG . 17946 1 1549 . 1 1 132 132 GLN CD C 13 180.16 0.01 . 1 . . . . 132 GLN CD . 17946 1 1550 . 1 1 132 132 GLN N N 15 116.07 0.06 . 1 . . . . 132 GLN N . 17946 1 1551 . 1 1 132 132 GLN NE2 N 15 111.11 0.22 . 1 . . . . 132 GLN NE2 . 17946 1 1552 . 1 1 133 133 TYR H H 1 7.69 0.02 . 1 . . . . 133 TYR H . 17946 1 1553 . 1 1 133 133 TYR HA H 1 4.68 0.01 . 1 . . . . 133 TYR HA . 17946 1 1554 . 1 1 133 133 TYR HB2 H 1 2.72 0.02 . 2 . . . . 133 TYR HB2 . 17946 1 1555 . 1 1 133 133 TYR HB3 H 1 2.72 0.02 . 2 . . . . 133 TYR HB3 . 17946 1 1556 . 1 1 133 133 TYR C C 13 172.36 0.01 . 1 . . . . 133 TYR C . 17946 1 1557 . 1 1 133 133 TYR CA C 13 55.90 0.14 . 1 . . . . 133 TYR CA . 17946 1 1558 . 1 1 133 133 TYR CB C 13 39.64 0.16 . 1 . . . . 133 TYR CB . 17946 1 1559 . 1 1 133 133 TYR N N 15 119.56 0.05 . 1 . . . . 133 TYR N . 17946 1 1560 . 1 1 134 134 ASN H H 1 8.13 0.01 . 1 . . . . 134 ASN H . 17946 1 1561 . 1 1 134 134 ASN HA H 1 4.98 0.01 . 1 . . . . 134 ASN HA . 17946 1 1562 . 1 1 134 134 ASN HB2 H 1 2.72 0.01 . 2 . . . . 134 ASN HB2 . 17946 1 1563 . 1 1 134 134 ASN HB3 H 1 2.72 0.01 . 2 . . . . 134 ASN HB3 . 17946 1 1564 . 1 1 134 134 ASN HD21 H 1 6.95 0.02 . 2 . . . . 134 ASN HD21 . 17946 1 1565 . 1 1 134 134 ASN HD22 H 1 7.61 0.01 . 2 . . . . 134 ASN HD22 . 17946 1 1566 . 1 1 134 134 ASN C C 13 173.77 0.00 . 1 . . . . 134 ASN C . 17946 1 1567 . 1 1 134 134 ASN CA C 13 52.66 0.15 . 1 . . . . 134 ASN CA . 17946 1 1568 . 1 1 134 134 ASN CB C 13 39.44 0.10 . 1 . . . . 134 ASN CB . 17946 1 1569 . 1 1 134 134 ASN CG C 13 176.79 0.01 . 1 . . . . 134 ASN CG . 17946 1 1570 . 1 1 134 134 ASN N N 15 116.49 0.04 . 1 . . . . 134 ASN N . 17946 1 1571 . 1 1 134 134 ASN ND2 N 15 112.88 0.20 . 1 . . . . 134 ASN ND2 . 17946 1 1572 . 1 1 135 135 TRP H H 1 8.53 0.01 . 1 . . . . 135 TRP H . 17946 1 1573 . 1 1 135 135 TRP HA H 1 5.21 0.01 . 1 . . . . 135 TRP HA . 17946 1 1574 . 1 1 135 135 TRP HB2 H 1 2.94 0.01 . 2 . . . . 135 TRP HB2 . 17946 1 1575 . 1 1 135 135 TRP HB3 H 1 3.21 0.02 . 2 . . . . 135 TRP HB3 . 17946 1 1576 . 1 1 135 135 TRP C C 13 175.76 0.03 . 1 . . . . 135 TRP C . 17946 1 1577 . 1 1 135 135 TRP CA C 13 55.54 0.14 . 1 . . . . 135 TRP CA . 17946 1 1578 . 1 1 135 135 TRP CB C 13 34.92 0.19 . 1 . . . . 135 TRP CB . 17946 1 1579 . 1 1 135 135 TRP N N 15 121.78 0.04 . 1 . . . . 135 TRP N . 17946 1 1580 . 1 1 135 135 TRP NE1 N 15 129.99 0.05 . 1 . . . . 135 TRP NE1 . 17946 1 1581 . 1 1 136 136 GLN H H 1 9.57 0.00 . 1 . . . . 136 GLN H . 17946 1 1582 . 1 1 136 136 GLN HA H 1 4.81 0.01 . 1 . . . . 136 GLN HA . 17946 1 1583 . 1 1 136 136 GLN HB2 H 1 2.01 0.02 . 2 . . . . 136 GLN HB2 . 17946 1 1584 . 1 1 136 136 GLN HB3 H 1 2.01 0.02 . 2 . . . . 136 GLN HB3 . 17946 1 1585 . 1 1 136 136 GLN HG2 H 1 2.27 0.01 . 2 . . . . 136 GLN HG2 . 17946 1 1586 . 1 1 136 136 GLN HG3 H 1 2.29 0.01 . 2 . . . . 136 GLN HG3 . 17946 1 1587 . 1 1 136 136 GLN HE21 H 1 6.87 0.01 . 2 . . . . 136 GLN HE21 . 17946 1 1588 . 1 1 136 136 GLN HE22 H 1 7.55 0.02 . 2 . . . . 136 GLN HE22 . 17946 1 1589 . 1 1 136 136 GLN C C 13 174.56 0.01 . 1 . . . . 136 GLN C . 17946 1 1590 . 1 1 136 136 GLN CA C 13 53.81 0.07 . 1 . . . . 136 GLN CA . 17946 1 1591 . 1 1 136 136 GLN CB C 13 31.22 0.05 . 1 . . . . 136 GLN CB . 17946 1 1592 . 1 1 136 136 GLN CG C 13 33.04 0.10 . 1 . . . . 136 GLN CG . 17946 1 1593 . 1 1 136 136 GLN CD C 13 179.89 0.03 . 1 . . . . 136 GLN CD . 17946 1 1594 . 1 1 136 136 GLN N N 15 121.23 0.05 . 1 . . . . 136 GLN N . 17946 1 1595 . 1 1 136 136 GLN NE2 N 15 111.78 0.23 . 1 . . . . 136 GLN NE2 . 17946 1 1596 . 1 1 137 137 GLU H H 1 9.18 0.01 . 1 . . . . 137 GLU H . 17946 1 1597 . 1 1 137 137 GLU HA H 1 4.82 0.01 . 1 . . . . 137 GLU HA . 17946 1 1598 . 1 1 137 137 GLU HB2 H 1 1.99 0.02 . 2 . . . . 137 GLU HB2 . 17946 1 1599 . 1 1 137 137 GLU HB3 H 1 2.15 0.02 . 2 . . . . 137 GLU HB3 . 17946 1 1600 . 1 1 137 137 GLU HG2 H 1 1.97 0.01 . 2 . . . . 137 GLU HG2 . 17946 1 1601 . 1 1 137 137 GLU HG3 H 1 2.13 0.01 . 2 . . . . 137 GLU HG3 . 17946 1 1602 . 1 1 137 137 GLU C C 13 176.51 0.01 . 1 . . . . 137 GLU C . 17946 1 1603 . 1 1 137 137 GLU CA C 13 56.75 0.04 . 1 . . . . 137 GLU CA . 17946 1 1604 . 1 1 137 137 GLU CB C 13 30.83 0.20 . 1 . . . . 137 GLU CB . 17946 1 1605 . 1 1 137 137 GLU CG C 13 38.22 0.12 . 1 . . . . 137 GLU CG . 17946 1 1606 . 1 1 137 137 GLU N N 15 127.62 0.05 . 1 . . . . 137 GLU N . 17946 1 1607 . 1 1 138 138 ILE H H 1 9.34 0.01 . 1 . . . . 138 ILE H . 17946 1 1608 . 1 1 138 138 ILE HA H 1 4.45 0.00 . 1 . . . . 138 ILE HA . 17946 1 1609 . 1 1 138 138 ILE HB H 1 2.00 0.01 . 1 . . . . 138 ILE HB . 17946 1 1610 . 1 1 138 138 ILE HG12 H 1 1.21 0.02 . 2 . . . . 138 ILE HG12 . 17946 1 1611 . 1 1 138 138 ILE HG13 H 1 1.30 0.02 . 2 . . . . 138 ILE HG13 . 17946 1 1612 . 1 1 138 138 ILE HG21 H 1 0.96 0.01 . 1 . . . . 138 ILE HG2# . 17946 1 1613 . 1 1 138 138 ILE HG22 H 1 0.96 0.01 . 1 . . . . 138 ILE HG2# . 17946 1 1614 . 1 1 138 138 ILE HG23 H 1 0.96 0.01 . 1 . . . . 138 ILE HG2# . 17946 1 1615 . 1 1 138 138 ILE HD11 H 1 0.76 0.02 . 1 . . . . 138 ILE HD1# . 17946 1 1616 . 1 1 138 138 ILE HD12 H 1 0.76 0.02 . 1 . . . . 138 ILE HD1# . 17946 1 1617 . 1 1 138 138 ILE HD13 H 1 0.76 0.02 . 1 . . . . 138 ILE HD1# . 17946 1 1618 . 1 1 138 138 ILE C C 13 176.14 0.01 . 1 . . . . 138 ILE C . 17946 1 1619 . 1 1 138 138 ILE CA C 13 61.50 0.14 . 1 . . . . 138 ILE CA . 17946 1 1620 . 1 1 138 138 ILE CB C 13 39.08 0.11 . 1 . . . . 138 ILE CB . 17946 1 1621 . 1 1 138 138 ILE CG1 C 13 26.73 0.20 . 1 . . . . 138 ILE CG1 . 17946 1 1622 . 1 1 138 138 ILE CG2 C 13 17.85 0.20 . 1 . . . . 138 ILE CG2 . 17946 1 1623 . 1 1 138 138 ILE CD1 C 13 12.10 0.13 . 1 . . . . 138 ILE CD1 . 17946 1 1624 . 1 1 138 138 ILE N N 15 125.41 0.05 . 1 . . . . 138 ILE N . 17946 1 1625 . 1 1 139 139 GLU H H 1 7.48 0.01 . 1 . . . . 139 GLU H . 17946 1 1626 . 1 1 139 139 GLU HA H 1 4.68 0.01 . 1 . . . . 139 GLU HA . 17946 1 1627 . 1 1 139 139 GLU HB2 H 1 1.99 0.01 . 2 . . . . 139 GLU HB2 . 17946 1 1628 . 1 1 139 139 GLU HB3 H 1 2.15 0.01 . 2 . . . . 139 GLU HB3 . 17946 1 1629 . 1 1 139 139 GLU HG2 H 1 2.24 0.02 . 2 . . . . 139 GLU HG2 . 17946 1 1630 . 1 1 139 139 GLU HG3 H 1 2.28 0.01 . 2 . . . . 139 GLU HG3 . 17946 1 1631 . 1 1 139 139 GLU C C 13 174.31 0.02 . 1 . . . . 139 GLU C . 17946 1 1632 . 1 1 139 139 GLU CA C 13 55.71 0.08 . 1 . . . . 139 GLU CA . 17946 1 1633 . 1 1 139 139 GLU CB C 13 33.87 0.05 . 1 . . . . 139 GLU CB . 17946 1 1634 . 1 1 139 139 GLU CG C 13 36.17 0.10 . 1 . . . . 139 GLU CG . 17946 1 1635 . 1 1 139 139 GLU N N 15 118.38 0.05 . 1 . . . . 139 GLU N . 17946 1 1636 . 1 1 140 140 HIS H H 1 8.52 0.01 . 1 . . . . 140 HIS H . 17946 1 1637 . 1 1 140 140 HIS HA H 1 5.51 0.01 . 1 . . . . 140 HIS HA . 17946 1 1638 . 1 1 140 140 HIS HB2 H 1 3.15 0.02 . 2 . . . . 140 HIS HB2 . 17946 1 1639 . 1 1 140 140 HIS HB3 H 1 3.17 0.02 . 2 . . . . 140 HIS HB3 . 17946 1 1640 . 1 1 140 140 HIS C C 13 173.16 0.01 . 1 . . . . 140 HIS C . 17946 1 1641 . 1 1 140 140 HIS CA C 13 55.27 0.10 . 1 . . . . 140 HIS CA . 17946 1 1642 . 1 1 140 140 HIS CB C 13 31.64 0.08 . 1 . . . . 140 HIS CB . 17946 1 1643 . 1 1 140 140 HIS N N 15 116.82 0.07 . 1 . . . . 140 HIS N . 17946 1 1644 . 1 1 141 141 GLU H H 1 8.87 0.01 . 1 . . . . 141 GLU H . 17946 1 1645 . 1 1 141 141 GLU HA H 1 4.46 0.00 . 1 . . . . 141 GLU HA . 17946 1 1646 . 1 1 141 141 GLU HB2 H 1 1.86 0.01 . 2 . . . . 141 GLU HB2 . 17946 1 1647 . 1 1 141 141 GLU HB3 H 1 2.15 0.00 . 2 . . . . 141 GLU HB3 . 17946 1 1648 . 1 1 141 141 GLU HG2 H 1 1.98 0.03 . 2 . . . . 141 GLU HG2 . 17946 1 1649 . 1 1 141 141 GLU HG3 H 1 2.01 0.03 . 2 . . . . 141 GLU HG3 . 17946 1 1650 . 1 1 141 141 GLU C C 13 174.03 0.02 . 1 . . . . 141 GLU C . 17946 1 1651 . 1 1 141 141 GLU CA C 13 56.09 0.12 . 1 . . . . 141 GLU CA . 17946 1 1652 . 1 1 141 141 GLU CB C 13 34.08 0.11 . 1 . . . . 141 GLU CB . 17946 1 1653 . 1 1 141 141 GLU CG C 13 35.53 0.14 . 1 . . . . 141 GLU CG . 17946 1 1654 . 1 1 141 141 GLU N N 15 120.53 0.09 . 1 . . . . 141 GLU N . 17946 1 1655 . 1 1 142 142 SER H H 1 8.82 0.01 . 1 . . . . 142 SER H . 17946 1 1656 . 1 1 142 142 SER HA H 1 4.78 0.01 . 1 . . . . 142 SER HA . 17946 1 1657 . 1 1 142 142 SER HB2 H 1 3.63 0.01 . 2 . . . . 142 SER HB2 . 17946 1 1658 . 1 1 142 142 SER HB3 H 1 3.78 0.00 . 2 . . . . 142 SER HB3 . 17946 1 1659 . 1 1 142 142 SER C C 13 172.12 0.01 . 1 . . . . 142 SER C . 17946 1 1660 . 1 1 142 142 SER CA C 13 58.38 0.07 . 1 . . . . 142 SER CA . 17946 1 1661 . 1 1 142 142 SER CB C 13 64.54 0.16 . 1 . . . . 142 SER CB . 17946 1 1662 . 1 1 142 142 SER N N 15 120.16 0.10 . 1 . . . . 142 SER N . 17946 1 1663 . 1 1 143 143 TYR H H 1 8.77 0.01 . 1 . . . . 143 TYR H . 17946 1 1664 . 1 1 143 143 TYR HA H 1 4.35 0.01 . 1 . . . . 143 TYR HA . 17946 1 1665 . 1 1 143 143 TYR HB2 H 1 1.14 0.01 . 2 . . . . 143 TYR HB2 . 17946 1 1666 . 1 1 143 143 TYR HB3 H 1 2.12 0.01 . 2 . . . . 143 TYR HB3 . 17946 1 1667 . 1 1 143 143 TYR C C 13 174.29 0.02 . 1 . . . . 143 TYR C . 17946 1 1668 . 1 1 143 143 TYR CA C 13 57.37 0.14 . 1 . . . . 143 TYR CA . 17946 1 1669 . 1 1 143 143 TYR CB C 13 39.31 0.11 . 1 . . . . 143 TYR CB . 17946 1 1670 . 1 1 143 143 TYR N N 15 123.28 0.04 . 1 . . . . 143 TYR N . 17946 1 1671 . 1 1 144 144 ALA H H 1 8.30 0.01 . 1 . . . . 144 ALA H . 17946 1 1672 . 1 1 144 144 ALA HA H 1 4.61 0.01 . 1 . . . . 144 ALA HA . 17946 1 1673 . 1 1 144 144 ALA HB1 H 1 1.35 0.00 . 1 . . . . 144 ALA HB# . 17946 1 1674 . 1 1 144 144 ALA HB2 H 1 1.35 0.00 . 1 . . . . 144 ALA HB# . 17946 1 1675 . 1 1 144 144 ALA HB3 H 1 1.35 0.00 . 1 . . . . 144 ALA HB# . 17946 1 1676 . 1 1 144 144 ALA C C 13 177.45 0.00 . 1 . . . . 144 ALA C . 17946 1 1677 . 1 1 144 144 ALA CA C 13 50.57 0.09 . 1 . . . . 144 ALA CA . 17946 1 1678 . 1 1 144 144 ALA CB C 13 20.53 0.11 . 1 . . . . 144 ALA CB . 17946 1 1679 . 1 1 144 144 ALA N N 15 127.26 0.05 . 1 . . . . 144 ALA N . 17946 1 1680 . 1 1 145 145 ALA H H 1 8.26 0.01 . 1 . . . . 145 ALA H . 17946 1 1681 . 1 1 145 145 ALA HA H 1 4.36 0.01 . 1 . . . . 145 ALA HA . 17946 1 1682 . 1 1 145 145 ALA HB1 H 1 1.16 0.01 . 1 . . . . 145 ALA HB# . 17946 1 1683 . 1 1 145 145 ALA HB2 H 1 1.16 0.01 . 1 . . . . 145 ALA HB# . 17946 1 1684 . 1 1 145 145 ALA HB3 H 1 1.16 0.01 . 1 . . . . 145 ALA HB# . 17946 1 1685 . 1 1 145 145 ALA C C 13 177.49 0.03 . 1 . . . . 145 ALA C . 17946 1 1686 . 1 1 145 145 ALA CA C 13 52.38 0.20 . 1 . . . . 145 ALA CA . 17946 1 1687 . 1 1 145 145 ALA CB C 13 19.67 0.14 . 1 . . . . 145 ALA CB . 17946 1 1688 . 1 1 145 145 ALA N N 15 123.33 0.05 . 1 . . . . 145 ALA N . 17946 1 1689 . 1 1 146 146 ASP H H 1 8.72 0.01 . 1 . . . . 146 ASP H . 17946 1 1690 . 1 1 146 146 ASP HA H 1 4.66 0.01 . 1 . . . . 146 ASP HA . 17946 1 1691 . 1 1 146 146 ASP HB2 H 1 2.79 0.01 . 2 . . . . 146 ASP HB2 . 17946 1 1692 . 1 1 146 146 ASP HB3 H 1 3.15 0.01 . 2 . . . . 146 ASP HB3 . 17946 1 1693 . 1 1 146 146 ASP C C 13 176.63 0.00 . 1 . . . . 146 ASP C . 17946 1 1694 . 1 1 146 146 ASP CA C 13 52.96 0.14 . 1 . . . . 146 ASP CA . 17946 1 1695 . 1 1 146 146 ASP CB C 13 41.66 0.10 . 1 . . . . 146 ASP CB . 17946 1 1696 . 1 1 146 146 ASP N N 15 121.46 0.06 . 1 . . . . 146 ASP N . 17946 1 1697 . 1 1 147 147 ASP H H 1 8.41 0.01 . 1 . . . . 147 ASP H . 17946 1 1698 . 1 1 147 147 ASP HA H 1 4.25 0.01 . 1 . . . . 147 ASP HA . 17946 1 1699 . 1 1 147 147 ASP HB2 H 1 2.67 0.01 . 2 . . . . 147 ASP HB2 . 17946 1 1700 . 1 1 147 147 ASP HB3 H 1 2.67 0.01 . 2 . . . . 147 ASP HB3 . 17946 1 1701 . 1 1 147 147 ASP C C 13 177.24 0.02 . 1 . . . . 147 ASP C . 17946 1 1702 . 1 1 147 147 ASP CA C 13 56.92 0.12 . 1 . . . . 147 ASP CA . 17946 1 1703 . 1 1 147 147 ASP CB C 13 40.11 0.06 . 1 . . . . 147 ASP CB . 17946 1 1704 . 1 1 147 147 ASP N N 15 115.54 0.03 . 1 . . . . 147 ASP N . 17946 1 1705 . 1 1 148 148 LYS H H 1 7.88 0.01 . 1 . . . . 148 LYS H . 17946 1 1706 . 1 1 148 148 LYS HA H 1 4.44 0.01 . 1 . . . . 148 LYS HA . 17946 1 1707 . 1 1 148 148 LYS HB2 H 1 1.69 0.01 . 2 . . . . 148 LYS HB2 . 17946 1 1708 . 1 1 148 148 LYS HB3 H 1 1.88 0.01 . 2 . . . . 148 LYS HB3 . 17946 1 1709 . 1 1 148 148 LYS HG2 H 1 1.43 0.02 . 2 . . . . 148 LYS HG2 . 17946 1 1710 . 1 1 148 148 LYS HG3 H 1 1.43 0.02 . 2 . . . . 148 LYS HG3 . 17946 1 1711 . 1 1 148 148 LYS HD2 H 1 1.67 0.01 . 2 . . . . 148 LYS HD2 . 17946 1 1712 . 1 1 148 148 LYS HD3 H 1 1.67 0.01 . 2 . . . . 148 LYS HD3 . 17946 1 1713 . 1 1 148 148 LYS HE2 H 1 2.98 0.01 . 2 . . . . 148 LYS HE2 . 17946 1 1714 . 1 1 148 148 LYS HE3 H 1 2.98 0.01 . 2 . . . . 148 LYS HE3 . 17946 1 1715 . 1 1 148 148 LYS C C 13 175.25 0.01 . 1 . . . . 148 LYS C . 17946 1 1716 . 1 1 148 148 LYS CA C 13 55.88 0.09 . 1 . . . . 148 LYS CA . 17946 1 1717 . 1 1 148 148 LYS CB C 13 34.34 0.11 . 1 . . . . 148 LYS CB . 17946 1 1718 . 1 1 148 148 LYS CG C 13 25.21 0.02 . 1 . . . . 148 LYS CG . 17946 1 1719 . 1 1 148 148 LYS CD C 13 28.81 0.11 . 1 . . . . 148 LYS CD . 17946 1 1720 . 1 1 148 148 LYS CE C 13 42.24 0.25 . 1 . . . . 148 LYS CE . 17946 1 1721 . 1 1 148 148 LYS N N 15 116.96 0.03 . 1 . . . . 148 LYS N . 17946 1 1722 . 1 1 149 149 ASN H H 1 7.81 0.01 . 1 . . . . 149 ASN H . 17946 1 1723 . 1 1 149 149 ASN HA H 1 5.29 0.01 . 1 . . . . 149 ASN HA . 17946 1 1724 . 1 1 149 149 ASN HB2 H 1 2.27 0.01 . 2 . . . . 149 ASN HB2 . 17946 1 1725 . 1 1 149 149 ASN HB3 H 1 3.11 0.01 . 2 . . . . 149 ASN HB3 . 17946 1 1726 . 1 1 149 149 ASN HD21 H 1 6.92 0.01 . 2 . . . . 149 ASN HD21 . 17946 1 1727 . 1 1 149 149 ASN HD22 H 1 8.53 0.01 . 2 . . . . 149 ASN HD22 . 17946 1 1728 . 1 1 149 149 ASN C C 13 173.18 0.00 . 1 . . . . 149 ASN C . 17946 1 1729 . 1 1 149 149 ASN CA C 13 50.96 0.19 . 1 . . . . 149 ASN CA . 17946 1 1730 . 1 1 149 149 ASN CB C 13 41.18 0.23 . 1 . . . . 149 ASN CB . 17946 1 1731 . 1 1 149 149 ASN CG C 13 176.51 0.08 . 1 . . . . 149 ASN CG . 17946 1 1732 . 1 1 149 149 ASN N N 15 118.01 0.03 . 1 . . . . 149 ASN N . 17946 1 1733 . 1 1 149 149 ASN ND2 N 15 117.72 0.26 . 1 . . . . 149 ASN ND2 . 17946 1 1734 . 1 1 150 150 PRO HA H 1 4.49 0.01 . 1 . . . . 150 PRO HA . 17946 1 1735 . 1 1 150 150 PRO HB2 H 1 1.52 0.02 . 2 . . . . 150 PRO HB2 . 17946 1 1736 . 1 1 150 150 PRO HB3 H 1 2.13 0.01 . 2 . . . . 150 PRO HB3 . 17946 1 1737 . 1 1 150 150 PRO HG2 H 1 1.50 0.02 . 2 . . . . 150 PRO HG2 . 17946 1 1738 . 1 1 150 150 PRO HG3 H 1 1.92 0.01 . 2 . . . . 150 PRO HG3 . 17946 1 1739 . 1 1 150 150 PRO HD2 H 1 3.65 0.01 . 2 . . . . 150 PRO HD2 . 17946 1 1740 . 1 1 150 150 PRO HD3 H 1 3.75 0.01 . 2 . . . . 150 PRO HD3 . 17946 1 1741 . 1 1 150 150 PRO C C 13 174.87 0.00 . 1 . . . . 150 PRO C . 17946 1 1742 . 1 1 150 150 PRO CA C 13 65.11 0.12 . 1 . . . . 150 PRO CA . 17946 1 1743 . 1 1 150 150 PRO CB C 13 31.80 0.17 . 1 . . . . 150 PRO CB . 17946 1 1744 . 1 1 150 150 PRO CG C 13 26.79 0.06 . 1 . . . . 150 PRO CG . 17946 1 1745 . 1 1 150 150 PRO CD C 13 50.87 0.24 . 1 . . . . 150 PRO CD . 17946 1 1746 . 1 1 151 151 HIS H H 1 6.70 0.01 . 1 . . . . 151 HIS H . 17946 1 1747 . 1 1 151 151 HIS HA H 1 5.12 0.01 . 1 . . . . 151 HIS HA . 17946 1 1748 . 1 1 151 151 HIS HB2 H 1 2.45 0.01 . 2 . . . . 151 HIS HB2 . 17946 1 1749 . 1 1 151 151 HIS HB3 H 1 3.08 0.01 . 2 . . . . 151 HIS HB3 . 17946 1 1750 . 1 1 151 151 HIS C C 13 173.48 0.02 . 1 . . . . 151 HIS C . 17946 1 1751 . 1 1 151 151 HIS CA C 13 53.38 0.22 . 1 . . . . 151 HIS CA . 17946 1 1752 . 1 1 151 151 HIS CB C 13 33.01 0.06 . 1 . . . . 151 HIS CB . 17946 1 1753 . 1 1 151 151 HIS N N 15 115.35 0.05 . 1 . . . . 151 HIS N . 17946 1 1754 . 1 1 152 152 ASN H H 1 8.95 0.00 . 1 . . . . 152 ASN H . 17946 1 1755 . 1 1 152 152 ASN HA H 1 4.75 0.00 . 1 . . . . 152 ASN HA . 17946 1 1756 . 1 1 152 152 ASN HB2 H 1 2.75 0.01 . 2 . . . . 152 ASN HB2 . 17946 1 1757 . 1 1 152 152 ASN HB3 H 1 2.98 0.01 . 2 . . . . 152 ASN HB3 . 17946 1 1758 . 1 1 152 152 ASN HD21 H 1 6.94 0.01 . 2 . . . . 152 ASN HD21 . 17946 1 1759 . 1 1 152 152 ASN HD22 H 1 7.76 0.01 . 2 . . . . 152 ASN HD22 . 17946 1 1760 . 1 1 152 152 ASN C C 13 174.82 0.01 . 1 . . . . 152 ASN C . 17946 1 1761 . 1 1 152 152 ASN CA C 13 53.14 0.06 . 1 . . . . 152 ASN CA . 17946 1 1762 . 1 1 152 152 ASN CB C 13 39.04 0.08 . 1 . . . . 152 ASN CB . 17946 1 1763 . 1 1 152 152 ASN CG C 13 176.53 0.01 . 1 . . . . 152 ASN CG . 17946 1 1764 . 1 1 152 152 ASN N N 15 118.90 0.05 . 1 . . . . 152 ASN N . 17946 1 1765 . 1 1 152 152 ASN ND2 N 15 114.47 0.17 . 1 . . . . 152 ASN ND2 . 17946 1 1766 . 1 1 153 153 TYR H H 1 8.17 0.01 . 1 . . . . 153 TYR H . 17946 1 1767 . 1 1 153 153 TYR HA H 1 5.40 0.01 . 1 . . . . 153 TYR HA . 17946 1 1768 . 1 1 153 153 TYR HB2 H 1 2.50 0.01 . 2 . . . . 153 TYR HB2 . 17946 1 1769 . 1 1 153 153 TYR HB3 H 1 2.85 0.00 . 2 . . . . 153 TYR HB3 . 17946 1 1770 . 1 1 153 153 TYR C C 13 172.58 0.05 . 1 . . . . 153 TYR C . 17946 1 1771 . 1 1 153 153 TYR CA C 13 56.18 0.14 . 1 . . . . 153 TYR CA . 17946 1 1772 . 1 1 153 153 TYR CB C 13 40.46 0.10 . 1 . . . . 153 TYR CB . 17946 1 1773 . 1 1 153 153 TYR N N 15 113.98 0.04 . 1 . . . . 153 TYR N . 17946 1 1774 . 1 1 154 154 ARG H H 1 8.82 0.01 . 1 . . . . 154 ARG H . 17946 1 1775 . 1 1 154 154 ARG HA H 1 5.34 0.01 . 1 . . . . 154 ARG HA . 17946 1 1776 . 1 1 154 154 ARG HB2 H 1 1.85 0.01 . 2 . . . . 154 ARG HB2 . 17946 1 1777 . 1 1 154 154 ARG HB3 H 1 1.85 0.01 . 2 . . . . 154 ARG HB3 . 17946 1 1778 . 1 1 154 154 ARG HG2 H 1 1.62 0.01 . 2 . . . . 154 ARG HG2 . 17946 1 1779 . 1 1 154 154 ARG HG3 H 1 1.62 0.01 . 2 . . . . 154 ARG HG3 . 17946 1 1780 . 1 1 154 154 ARG HD2 H 1 3.12 0.01 . 2 . . . . 154 ARG HD2 . 17946 1 1781 . 1 1 154 154 ARG HD3 H 1 3.12 0.01 . 2 . . . . 154 ARG HD3 . 17946 1 1782 . 1 1 154 154 ARG C C 13 174.08 0.02 . 1 . . . . 154 ARG C . 17946 1 1783 . 1 1 154 154 ARG CA C 13 54.58 0.23 . 1 . . . . 154 ARG CA . 17946 1 1784 . 1 1 154 154 ARG CB C 13 33.65 0.19 . 1 . . . . 154 ARG CB . 17946 1 1785 . 1 1 154 154 ARG CG C 13 27.65 0.14 . 1 . . . . 154 ARG CG . 17946 1 1786 . 1 1 154 154 ARG CD C 13 43.58 0.07 . 1 . . . . 154 ARG CD . 17946 1 1787 . 1 1 154 154 ARG N N 15 119.52 0.20 . 1 . . . . 154 ARG N . 17946 1 1788 . 1 1 155 155 PHE H H 1 9.79 0.00 . 1 . . . . 155 PHE H . 17946 1 1789 . 1 1 155 155 PHE HA H 1 5.48 0.03 . 1 . . . . 155 PHE HA . 17946 1 1790 . 1 1 155 155 PHE HB2 H 1 3.02 0.01 . 2 . . . . 155 PHE HB2 . 17946 1 1791 . 1 1 155 155 PHE HB3 H 1 3.32 0.01 . 2 . . . . 155 PHE HB3 . 17946 1 1792 . 1 1 155 155 PHE C C 13 173.82 0.05 . 1 . . . . 155 PHE C . 17946 1 1793 . 1 1 155 155 PHE CA C 13 56.92 0.09 . 1 . . . . 155 PHE CA . 17946 1 1794 . 1 1 155 155 PHE CB C 13 42.98 0.19 . 1 . . . . 155 PHE CB . 17946 1 1795 . 1 1 155 155 PHE N N 15 127.50 0.07 . 1 . . . . 155 PHE N . 17946 1 1796 . 1 1 156 156 SER H H 1 8.80 0.02 . 1 . . . . 156 SER H . 17946 1 1797 . 1 1 156 156 SER HA H 1 4.58 0.01 . 1 . . . . 156 SER HA . 17946 1 1798 . 1 1 156 156 SER HB2 H 1 3.50 0.02 . 2 . . . . 156 SER HB2 . 17946 1 1799 . 1 1 156 156 SER HB3 H 1 3.52 0.01 . 2 . . . . 156 SER HB3 . 17946 1 1800 . 1 1 156 156 SER C C 13 169.90 0.00 . 1 . . . . 156 SER C . 17946 1 1801 . 1 1 156 156 SER CA C 13 56.82 0.08 . 1 . . . . 156 SER CA . 17946 1 1802 . 1 1 156 156 SER CB C 13 65.56 0.05 . 1 . . . . 156 SER CB . 17946 1 1803 . 1 1 156 156 SER N N 15 124.33 0.11 . 1 . . . . 156 SER N . 17946 1 1804 . 1 1 157 157 LEU H H 1 7.86 0.01 . 1 . . . . 157 LEU H . 17946 1 1805 . 1 1 157 157 LEU HA H 1 4.82 0.02 . 1 . . . . 157 LEU HA . 17946 1 1806 . 1 1 157 157 LEU HB2 H 1 1.18 0.01 . 2 . . . . 157 LEU HB2 . 17946 1 1807 . 1 1 157 157 LEU HB3 H 1 1.70 0.01 . 2 . . . . 157 LEU HB3 . 17946 1 1808 . 1 1 157 157 LEU HG H 1 0.97 0.01 . 1 . . . . 157 LEU HG . 17946 1 1809 . 1 1 157 157 LEU HD11 H 1 0.19 0.01 . 2 . . . . 157 LEU HD1# . 17946 1 1810 . 1 1 157 157 LEU HD12 H 1 0.19 0.01 . 2 . . . . 157 LEU HD1# . 17946 1 1811 . 1 1 157 157 LEU HD13 H 1 0.19 0.01 . 2 . . . . 157 LEU HD1# . 17946 1 1812 . 1 1 157 157 LEU HD21 H 1 0.56 0.01 . 2 . . . . 157 LEU HD2# . 17946 1 1813 . 1 1 157 157 LEU HD22 H 1 0.56 0.01 . 2 . . . . 157 LEU HD2# . 17946 1 1814 . 1 1 157 157 LEU HD23 H 1 0.56 0.01 . 2 . . . . 157 LEU HD2# . 17946 1 1815 . 1 1 157 157 LEU C C 13 174.99 0.10 . 1 . . . . 157 LEU C . 17946 1 1816 . 1 1 157 157 LEU CA C 13 53.34 0.16 . 1 . . . . 157 LEU CA . 17946 1 1817 . 1 1 157 157 LEU CB C 13 44.16 0.19 . 1 . . . . 157 LEU CB . 17946 1 1818 . 1 1 157 157 LEU CG C 13 28.00 0.08 . 1 . . . . 157 LEU CG . 17946 1 1819 . 1 1 157 157 LEU CD1 C 13 23.07 0.18 . 2 . . . . 157 LEU CD1 . 17946 1 1820 . 1 1 157 157 LEU CD2 C 13 24.83 0.06 . 2 . . . . 157 LEU CD2 . 17946 1 1821 . 1 1 157 157 LEU N N 15 126.77 0.05 . 1 . . . . 157 LEU N . 17946 1 1822 . 1 1 158 158 LEU H H 1 9.27 0.01 . 1 . . . . 158 LEU H . 17946 1 1823 . 1 1 158 158 LEU HA H 1 5.18 0.01 . 1 . . . . 158 LEU HA . 17946 1 1824 . 1 1 158 158 LEU HB2 H 1 1.42 0.01 . 2 . . . . 158 LEU HB2 . 17946 1 1825 . 1 1 158 158 LEU HB3 H 1 1.42 0.01 . 2 . . . . 158 LEU HB3 . 17946 1 1826 . 1 1 158 158 LEU HG H 1 1.44 0.02 . 1 . . . . 158 LEU HG . 17946 1 1827 . 1 1 158 158 LEU HD11 H 1 0.35 0.01 . 2 . . . . 158 LEU HD1# . 17946 1 1828 . 1 1 158 158 LEU HD12 H 1 0.35 0.01 . 2 . . . . 158 LEU HD1# . 17946 1 1829 . 1 1 158 158 LEU HD13 H 1 0.35 0.01 . 2 . . . . 158 LEU HD1# . 17946 1 1830 . 1 1 158 158 LEU HD21 H 1 0.68 0.01 . 2 . . . . 158 LEU HD2# . 17946 1 1831 . 1 1 158 158 LEU HD22 H 1 0.68 0.01 . 2 . . . . 158 LEU HD2# . 17946 1 1832 . 1 1 158 158 LEU HD23 H 1 0.68 0.01 . 2 . . . . 158 LEU HD2# . 17946 1 1833 . 1 1 158 158 LEU C C 13 175.83 0.00 . 1 . . . . 158 LEU C . 17946 1 1834 . 1 1 158 158 LEU CA C 13 52.91 0.15 . 1 . . . . 158 LEU CA . 17946 1 1835 . 1 1 158 158 LEU CB C 13 44.92 0.23 . 1 . . . . 158 LEU CB . 17946 1 1836 . 1 1 158 158 LEU CG C 13 26.06 0.33 . 1 . . . . 158 LEU CG . 17946 1 1837 . 1 1 158 158 LEU CD1 C 13 25.78 0.19 . 2 . . . . 158 LEU CD1 . 17946 1 1838 . 1 1 158 158 LEU CD2 C 13 22.83 0.16 . 2 . . . . 158 LEU CD2 . 17946 1 1839 . 1 1 158 158 LEU N N 15 126.52 0.06 . 1 . . . . 158 LEU N . 17946 1 1840 . 1 1 159 159 GLU H H 1 9.46 0.00 . 1 . . . . 159 GLU H . 17946 1 1841 . 1 1 159 159 GLU HA H 1 5.44 0.01 . 1 . . . . 159 GLU HA . 17946 1 1842 . 1 1 159 159 GLU HB2 H 1 1.97 0.01 . 2 . . . . 159 GLU HB2 . 17946 1 1843 . 1 1 159 159 GLU HB3 H 1 2.19 0.01 . 2 . . . . 159 GLU HB3 . 17946 1 1844 . 1 1 159 159 GLU HG2 H 1 2.37 0.01 . 2 . . . . 159 GLU HG2 . 17946 1 1845 . 1 1 159 159 GLU HG3 H 1 2.37 0.01 . 2 . . . . 159 GLU HG3 . 17946 1 1846 . 1 1 159 159 GLU C C 13 176.07 0.06 . 1 . . . . 159 GLU C . 17946 1 1847 . 1 1 159 159 GLU CA C 13 54.55 0.24 . 1 . . . . 159 GLU CA . 17946 1 1848 . 1 1 159 159 GLU CB C 13 33.78 0.15 . 1 . . . . 159 GLU CB . 17946 1 1849 . 1 1 159 159 GLU CG C 13 37.60 0.06 . 1 . . . . 159 GLU CG . 17946 1 1850 . 1 1 159 159 GLU N N 15 121.26 0.04 . 1 . . . . 159 GLU N . 17946 1 1851 . 1 1 160 160 ARG H H 1 8.71 0.01 . 1 . . . . 160 ARG H . 17946 1 1852 . 1 1 160 160 ARG HA H 1 3.66 0.01 . 1 . . . . 160 ARG HA . 17946 1 1853 . 1 1 160 160 ARG HB2 H 1 1.78 0.01 . 2 . . . . 160 ARG HB2 . 17946 1 1854 . 1 1 160 160 ARG HB3 H 1 1.78 0.01 . 2 . . . . 160 ARG HB3 . 17946 1 1855 . 1 1 160 160 ARG HG2 H 1 0.99 0.01 . 2 . . . . 160 ARG HG2 . 17946 1 1856 . 1 1 160 160 ARG HG3 H 1 1.36 0.01 . 2 . . . . 160 ARG HG3 . 17946 1 1857 . 1 1 160 160 ARG HD2 H 1 1.99 0.01 . 2 . . . . 160 ARG HD2 . 17946 1 1858 . 1 1 160 160 ARG HD3 H 1 2.35 0.01 . 2 . . . . 160 ARG HD3 . 17946 1 1859 . 1 1 160 160 ARG C C 13 176.06 0.02 . 1 . . . . 160 ARG C . 17946 1 1860 . 1 1 160 160 ARG CA C 13 56.17 0.18 . 1 . . . . 160 ARG CA . 17946 1 1861 . 1 1 160 160 ARG CB C 13 31.01 0.25 . 1 . . . . 160 ARG CB . 17946 1 1862 . 1 1 160 160 ARG CG C 13 26.82 0.19 . 1 . . . . 160 ARG CG . 17946 1 1863 . 1 1 160 160 ARG CD C 13 40.65 0.23 . 1 . . . . 160 ARG CD . 17946 1 1864 . 1 1 160 160 ARG N N 15 128.05 0.10 . 1 . . . . 160 ARG N . 17946 1 1865 . 1 1 161 161 VAL H H 1 8.08 0.01 . 1 . . . . 161 VAL H . 17946 1 1866 . 1 1 161 161 VAL HA H 1 4.02 0.01 . 1 . . . . 161 VAL HA . 17946 1 1867 . 1 1 161 161 VAL HB H 1 1.66 0.01 . 1 . . . . 161 VAL HB . 17946 1 1868 . 1 1 161 161 VAL HG11 H 1 0.83 0.02 . 2 . . . . 161 VAL HG1# . 17946 1 1869 . 1 1 161 161 VAL HG12 H 1 0.83 0.02 . 2 . . . . 161 VAL HG1# . 17946 1 1870 . 1 1 161 161 VAL HG13 H 1 0.83 0.02 . 2 . . . . 161 VAL HG1# . 17946 1 1871 . 1 1 161 161 VAL HG21 H 1 0.86 0.02 . 2 . . . . 161 VAL HG2# . 17946 1 1872 . 1 1 161 161 VAL HG22 H 1 0.86 0.02 . 2 . . . . 161 VAL HG2# . 17946 1 1873 . 1 1 161 161 VAL HG23 H 1 0.86 0.02 . 2 . . . . 161 VAL HG2# . 17946 1 1874 . 1 1 161 161 VAL C C 13 175.20 0.01 . 1 . . . . 161 VAL C . 17946 1 1875 . 1 1 161 161 VAL CA C 13 62.38 0.15 . 1 . . . . 161 VAL CA . 17946 1 1876 . 1 1 161 161 VAL CB C 13 32.31 0.06 . 1 . . . . 161 VAL CB . 17946 1 1877 . 1 1 161 161 VAL CG1 C 13 20.80 0.17 . 2 . . . . 161 VAL CG1 . 17946 1 1878 . 1 1 161 161 VAL CG2 C 13 20.79 0.17 . 2 . . . . 161 VAL CG2 . 17946 1 1879 . 1 1 161 161 VAL N N 15 128.41 0.12 . 1 . . . . 161 VAL N . 17946 1 1880 . 1 1 162 162 LYS H H 1 8.28 0.01 . 1 . . . . 162 LYS H . 17946 1 1881 . 1 1 162 162 LYS HA H 1 4.08 0.01 . 1 . . . . 162 LYS HA . 17946 1 1882 . 1 1 162 162 LYS HB2 H 1 1.67 0.02 . 2 . . . . 162 LYS HB2 . 17946 1 1883 . 1 1 162 162 LYS HB3 H 1 1.76 0.00 . 2 . . . . 162 LYS HB3 . 17946 1 1884 . 1 1 162 162 LYS HG2 H 1 1.27 0.01 . 2 . . . . 162 LYS HG2 . 17946 1 1885 . 1 1 162 162 LYS HG3 H 1 1.30 0.02 . 2 . . . . 162 LYS HG3 . 17946 1 1886 . 1 1 162 162 LYS HD2 H 1 1.61 0.01 . 2 . . . . 162 LYS HD2 . 17946 1 1887 . 1 1 162 162 LYS HD3 H 1 1.61 0.01 . 2 . . . . 162 LYS HD3 . 17946 1 1888 . 1 1 162 162 LYS HE2 H 1 2.93 0.00 . 2 . . . . 162 LYS HE2 . 17946 1 1889 . 1 1 162 162 LYS HE3 H 1 2.93 0.00 . 2 . . . . 162 LYS HE3 . 17946 1 1890 . 1 1 162 162 LYS C C 13 181.16 0.00 . 1 . . . . 162 LYS C . 17946 1 1891 . 1 1 162 162 LYS CA C 13 58.05 0.19 . 1 . . . . 162 LYS CA . 17946 1 1892 . 1 1 162 162 LYS CB C 13 33.56 0.14 . 1 . . . . 162 LYS CB . 17946 1 1893 . 1 1 162 162 LYS CG C 13 25.32 0.12 . 1 . . . . 162 LYS CG . 17946 1 1894 . 1 1 162 162 LYS CD C 13 29.20 0.14 . 1 . . . . 162 LYS CD . 17946 1 1895 . 1 1 162 162 LYS CE C 13 42.04 0.05 . 1 . . . . 162 LYS CE . 17946 1 1896 . 1 1 162 162 LYS N N 15 133.51 0.04 . 1 . . . . 162 LYS N . 17946 1 stop_ save_