data_51012 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51012 _Entry.Title ; Backbone resonance assignments of KRAS Q61H mutant bound to GDP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-08 _Entry.Accession_date 2021-07-08 _Entry.Last_release_date 2021-07-09 _Entry.Original_release_date 2021-07-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone resonance assignments of KRAS Q61H mutant bound to GDP' _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.ORCID _Entry_author.Entry_ID 1 Qiwei Huang . . . . 51012 2 Congbao Kang . . . 0000-0002-9886-9374 51012 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51012 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 485 51012 '15N chemical shifts' 164 51012 '1H chemical shifts' 650 51012 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-05-27 2021-07-08 update BMRB 'update entry citation' 51012 1 . . 2021-11-21 2021-07-08 original author 'original release' 51012 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51012 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34787842 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 15N and 13C resonance assignments of the Q61H mutant of human KRAS bound to GDP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _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 51 _Citation.Page_last 56 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Qiwei Huang Q. . . . 51012 1 2 'Elizabeth Yihui' Ng E. Y. . . 51012 1 3 Qingxin Li Q. . . . 51012 1 4 CongBao Kang C. . . . 51012 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'KRAS Q61H; NMR; assignment; GDP binding protein' 51012 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51012 _Assembly.ID 1 _Assembly.Name 'KRAS Q61H' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 KRAS 1 $entity_1 . . yes native no no . . . 51012 1 2 GDP 2 $entity_GDP . . no native no no . . . 51012 1 3 'Mg ion' 3 $entity_MG . . no native no no . . . 51012 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51012 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMTEYKLVVVGAGGVGKS ALTIQLIQNHFVDEYDPTIE DSYRKQVVIDGETCLLDILD TAGHEEYSAMRDQYMRTGEG FLCVFAINNTKSFEDIHHYR EQIKRVKDSEDVPMVLVGNK CDLPSRTVDTKQAQDLARSY GIPFIETSAKTRQGVDDAFY TLVREIRKHKEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-2 -1 0 1' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 172 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 -2 GLY . 51012 1 2 -1 SER . 51012 1 3 0 HIS . 51012 1 4 1 MET . 51012 1 5 2 THR . 51012 1 6 3 GLU . 51012 1 7 4 TYR . 51012 1 8 5 LYS . 51012 1 9 6 LEU . 51012 1 10 7 VAL . 51012 1 11 8 VAL . 51012 1 12 9 VAL . 51012 1 13 10 GLY . 51012 1 14 11 ALA . 51012 1 15 12 GLY . 51012 1 16 13 GLY . 51012 1 17 14 VAL . 51012 1 18 15 GLY . 51012 1 19 16 LYS . 51012 1 20 17 SER . 51012 1 21 18 ALA . 51012 1 22 19 LEU . 51012 1 23 20 THR . 51012 1 24 21 ILE . 51012 1 25 22 GLN . 51012 1 26 23 LEU . 51012 1 27 24 ILE . 51012 1 28 25 GLN . 51012 1 29 26 ASN . 51012 1 30 27 HIS . 51012 1 31 28 PHE . 51012 1 32 29 VAL . 51012 1 33 30 ASP . 51012 1 34 31 GLU . 51012 1 35 32 TYR . 51012 1 36 33 ASP . 51012 1 37 34 PRO . 51012 1 38 35 THR . 51012 1 39 36 ILE . 51012 1 40 37 GLU . 51012 1 41 38 ASP . 51012 1 42 39 SER . 51012 1 43 40 TYR . 51012 1 44 41 ARG . 51012 1 45 42 LYS . 51012 1 46 43 GLN . 51012 1 47 44 VAL . 51012 1 48 45 VAL . 51012 1 49 46 ILE . 51012 1 50 47 ASP . 51012 1 51 48 GLY . 51012 1 52 49 GLU . 51012 1 53 50 THR . 51012 1 54 51 CYS . 51012 1 55 52 LEU . 51012 1 56 53 LEU . 51012 1 57 54 ASP . 51012 1 58 55 ILE . 51012 1 59 56 LEU . 51012 1 60 57 ASP . 51012 1 61 58 THR . 51012 1 62 59 ALA . 51012 1 63 60 GLY . 51012 1 64 61 HIS . 51012 1 65 62 GLU . 51012 1 66 63 GLU . 51012 1 67 64 TYR . 51012 1 68 65 SER . 51012 1 69 66 ALA . 51012 1 70 67 MET . 51012 1 71 68 ARG . 51012 1 72 69 ASP . 51012 1 73 70 GLN . 51012 1 74 71 TYR . 51012 1 75 72 MET . 51012 1 76 73 ARG . 51012 1 77 74 THR . 51012 1 78 75 GLY . 51012 1 79 76 GLU . 51012 1 80 77 GLY . 51012 1 81 78 PHE . 51012 1 82 79 LEU . 51012 1 83 80 CYS . 51012 1 84 81 VAL . 51012 1 85 82 PHE . 51012 1 86 83 ALA . 51012 1 87 84 ILE . 51012 1 88 85 ASN . 51012 1 89 86 ASN . 51012 1 90 87 THR . 51012 1 91 88 LYS . 51012 1 92 89 SER . 51012 1 93 90 PHE . 51012 1 94 91 GLU . 51012 1 95 92 ASP . 51012 1 96 93 ILE . 51012 1 97 94 HIS . 51012 1 98 95 HIS . 51012 1 99 96 TYR . 51012 1 100 97 ARG . 51012 1 101 98 GLU . 51012 1 102 99 GLN . 51012 1 103 100 ILE . 51012 1 104 101 LYS . 51012 1 105 102 ARG . 51012 1 106 103 VAL . 51012 1 107 104 LYS . 51012 1 108 105 ASP . 51012 1 109 106 SER . 51012 1 110 107 GLU . 51012 1 111 108 ASP . 51012 1 112 109 VAL . 51012 1 113 110 PRO . 51012 1 114 111 MET . 51012 1 115 112 VAL . 51012 1 116 113 LEU . 51012 1 117 114 VAL . 51012 1 118 115 GLY . 51012 1 119 116 ASN . 51012 1 120 117 LYS . 51012 1 121 118 CYS . 51012 1 122 119 ASP . 51012 1 123 120 LEU . 51012 1 124 121 PRO . 51012 1 125 122 SER . 51012 1 126 123 ARG . 51012 1 127 124 THR . 51012 1 128 125 VAL . 51012 1 129 126 ASP . 51012 1 130 127 THR . 51012 1 131 128 LYS . 51012 1 132 129 GLN . 51012 1 133 130 ALA . 51012 1 134 131 GLN . 51012 1 135 132 ASP . 51012 1 136 133 LEU . 51012 1 137 134 ALA . 51012 1 138 135 ARG . 51012 1 139 136 SER . 51012 1 140 137 TYR . 51012 1 141 138 GLY . 51012 1 142 139 ILE . 51012 1 143 140 PRO . 51012 1 144 141 PHE . 51012 1 145 142 ILE . 51012 1 146 143 GLU . 51012 1 147 144 THR . 51012 1 148 145 SER . 51012 1 149 146 ALA . 51012 1 150 147 LYS . 51012 1 151 148 THR . 51012 1 152 149 ARG . 51012 1 153 150 GLN . 51012 1 154 151 GLY . 51012 1 155 152 VAL . 51012 1 156 153 ASP . 51012 1 157 154 ASP . 51012 1 158 155 ALA . 51012 1 159 156 PHE . 51012 1 160 157 TYR . 51012 1 161 158 THR . 51012 1 162 159 LEU . 51012 1 163 160 VAL . 51012 1 164 161 ARG . 51012 1 165 162 GLU . 51012 1 166 163 ILE . 51012 1 167 164 ARG . 51012 1 168 165 LYS . 51012 1 169 166 HIS . 51012 1 170 167 LYS . 51012 1 171 168 GLU . 51012 1 172 169 LYS . 51012 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51012 1 . SER 2 2 51012 1 . HIS 3 3 51012 1 . MET 4 4 51012 1 . THR 5 5 51012 1 . GLU 6 6 51012 1 . TYR 7 7 51012 1 . LYS 8 8 51012 1 . LEU 9 9 51012 1 . VAL 10 10 51012 1 . VAL 11 11 51012 1 . VAL 12 12 51012 1 . GLY 13 13 51012 1 . ALA 14 14 51012 1 . GLY 15 15 51012 1 . GLY 16 16 51012 1 . VAL 17 17 51012 1 . GLY 18 18 51012 1 . LYS 19 19 51012 1 . SER 20 20 51012 1 . ALA 21 21 51012 1 . LEU 22 22 51012 1 . THR 23 23 51012 1 . ILE 24 24 51012 1 . GLN 25 25 51012 1 . LEU 26 26 51012 1 . ILE 27 27 51012 1 . GLN 28 28 51012 1 . ASN 29 29 51012 1 . HIS 30 30 51012 1 . PHE 31 31 51012 1 . VAL 32 32 51012 1 . ASP 33 33 51012 1 . GLU 34 34 51012 1 . TYR 35 35 51012 1 . ASP 36 36 51012 1 . PRO 37 37 51012 1 . THR 38 38 51012 1 . ILE 39 39 51012 1 . GLU 40 40 51012 1 . ASP 41 41 51012 1 . SER 42 42 51012 1 . TYR 43 43 51012 1 . ARG 44 44 51012 1 . LYS 45 45 51012 1 . GLN 46 46 51012 1 . VAL 47 47 51012 1 . VAL 48 48 51012 1 . ILE 49 49 51012 1 . ASP 50 50 51012 1 . GLY 51 51 51012 1 . GLU 52 52 51012 1 . THR 53 53 51012 1 . CYS 54 54 51012 1 . LEU 55 55 51012 1 . LEU 56 56 51012 1 . ASP 57 57 51012 1 . ILE 58 58 51012 1 . LEU 59 59 51012 1 . ASP 60 60 51012 1 . THR 61 61 51012 1 . ALA 62 62 51012 1 . GLY 63 63 51012 1 . HIS 64 64 51012 1 . GLU 65 65 51012 1 . GLU 66 66 51012 1 . TYR 67 67 51012 1 . SER 68 68 51012 1 . ALA 69 69 51012 1 . MET 70 70 51012 1 . ARG 71 71 51012 1 . ASP 72 72 51012 1 . GLN 73 73 51012 1 . TYR 74 74 51012 1 . MET 75 75 51012 1 . ARG 76 76 51012 1 . THR 77 77 51012 1 . GLY 78 78 51012 1 . GLU 79 79 51012 1 . GLY 80 80 51012 1 . PHE 81 81 51012 1 . LEU 82 82 51012 1 . CYS 83 83 51012 1 . VAL 84 84 51012 1 . PHE 85 85 51012 1 . ALA 86 86 51012 1 . ILE 87 87 51012 1 . ASN 88 88 51012 1 . ASN 89 89 51012 1 . THR 90 90 51012 1 . LYS 91 91 51012 1 . SER 92 92 51012 1 . PHE 93 93 51012 1 . GLU 94 94 51012 1 . ASP 95 95 51012 1 . ILE 96 96 51012 1 . HIS 97 97 51012 1 . HIS 98 98 51012 1 . TYR 99 99 51012 1 . ARG 100 100 51012 1 . GLU 101 101 51012 1 . GLN 102 102 51012 1 . ILE 103 103 51012 1 . LYS 104 104 51012 1 . ARG 105 105 51012 1 . VAL 106 106 51012 1 . LYS 107 107 51012 1 . ASP 108 108 51012 1 . SER 109 109 51012 1 . GLU 110 110 51012 1 . ASP 111 111 51012 1 . VAL 112 112 51012 1 . PRO 113 113 51012 1 . MET 114 114 51012 1 . VAL 115 115 51012 1 . LEU 116 116 51012 1 . VAL 117 117 51012 1 . GLY 118 118 51012 1 . ASN 119 119 51012 1 . LYS 120 120 51012 1 . CYS 121 121 51012 1 . ASP 122 122 51012 1 . LEU 123 123 51012 1 . PRO 124 124 51012 1 . SER 125 125 51012 1 . ARG 126 126 51012 1 . THR 127 127 51012 1 . VAL 128 128 51012 1 . ASP 129 129 51012 1 . THR 130 130 51012 1 . LYS 131 131 51012 1 . GLN 132 132 51012 1 . ALA 133 133 51012 1 . GLN 134 134 51012 1 . ASP 135 135 51012 1 . LEU 136 136 51012 1 . ALA 137 137 51012 1 . ARG 138 138 51012 1 . SER 139 139 51012 1 . TYR 140 140 51012 1 . GLY 141 141 51012 1 . ILE 142 142 51012 1 . PRO 143 143 51012 1 . PHE 144 144 51012 1 . ILE 145 145 51012 1 . GLU 146 146 51012 1 . THR 147 147 51012 1 . SER 148 148 51012 1 . ALA 149 149 51012 1 . LYS 150 150 51012 1 . THR 151 151 51012 1 . ARG 152 152 51012 1 . GLN 153 153 51012 1 . GLY 154 154 51012 1 . VAL 155 155 51012 1 . ASP 156 156 51012 1 . ASP 157 157 51012 1 . ALA 158 158 51012 1 . PHE 159 159 51012 1 . TYR 160 160 51012 1 . THR 161 161 51012 1 . LEU 162 162 51012 1 . VAL 163 163 51012 1 . ARG 164 164 51012 1 . GLU 165 165 51012 1 . ILE 166 166 51012 1 . ARG 167 167 51012 1 . LYS 168 168 51012 1 . HIS 169 169 51012 1 . LYS 170 170 51012 1 . GLU 171 171 51012 1 . LYS 172 172 51012 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 51012 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name entity_GDP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 443.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 51012 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 51012 2 GDP 'Three letter code' 51012 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GDP $chem_comp_GDP 51012 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 51012 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 51012 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 51012 3 MG 'Three letter code' 51012 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 51012 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51012 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51012 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51012 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . plasmid . . pET28 . . . 51012 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 51012 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 51012 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 51012 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 51012 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 51012 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 51012 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 51012 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51012 GDP 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-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51012 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 51012 GDP 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 PB PB PB PB . P . . N 0 . . . 1 N N . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 51012 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 51012 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 51012 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 51012 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 51012 GDP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 51012 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 51012 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 51012 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 51012 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 51012 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 51012 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 51012 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 51012 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 51012 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 51012 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 51012 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 51012 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 51012 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 51012 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 51012 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 51012 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 51012 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 51012 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 51012 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 51012 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 51012 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 51012 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 51012 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 51012 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 N N . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 51012 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 51012 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 51012 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 51012 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 51012 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 51012 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 51012 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 51012 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 51012 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 51012 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 51012 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 51012 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 51012 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 51012 GDP 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 PB O1B N N 1 . 51012 GDP 2 . SING PB O2B N N 2 . 51012 GDP 3 . SING PB O3B N N 3 . 51012 GDP 4 . SING PB O3A N N 4 . 51012 GDP 5 . SING O2B HOB2 N N 5 . 51012 GDP 6 . SING O3B HOB3 N N 6 . 51012 GDP 7 . SING O3A PA N N 7 . 51012 GDP 8 . DOUB PA O1A N N 8 . 51012 GDP 9 . SING PA O2A N N 9 . 51012 GDP 10 . SING PA O5' N N 10 . 51012 GDP 11 . SING O2A HOA2 N N 11 . 51012 GDP 12 . SING O5' C5' N N 12 . 51012 GDP 13 . SING C5' C4' N N 13 . 51012 GDP 14 . SING C5' H5' N N 14 . 51012 GDP 15 . SING C5' H5'' N N 15 . 51012 GDP 16 . SING C4' O4' N N 16 . 51012 GDP 17 . SING C4' C3' N N 17 . 51012 GDP 18 . SING C4' H4' N N 18 . 51012 GDP 19 . SING O4' C1' N N 19 . 51012 GDP 20 . SING C3' O3' N N 20 . 51012 GDP 21 . SING C3' C2' N N 21 . 51012 GDP 22 . SING C3' H3' N N 22 . 51012 GDP 23 . SING O3' HO3' N N 23 . 51012 GDP 24 . SING C2' O2' N N 24 . 51012 GDP 25 . SING C2' C1' N N 25 . 51012 GDP 26 . SING C2' H2' N N 26 . 51012 GDP 27 . SING O2' HO2' N N 27 . 51012 GDP 28 . SING C1' N9 N N 28 . 51012 GDP 29 . SING C1' H1' N N 29 . 51012 GDP 30 . SING N9 C8 Y N 30 . 51012 GDP 31 . SING N9 C4 Y N 31 . 51012 GDP 32 . DOUB C8 N7 Y N 32 . 51012 GDP 33 . SING C8 H8 N N 33 . 51012 GDP 34 . SING N7 C5 Y N 34 . 51012 GDP 35 . SING C5 C6 N N 35 . 51012 GDP 36 . DOUB C5 C4 Y N 36 . 51012 GDP 37 . DOUB C6 O6 N N 37 . 51012 GDP 38 . SING C6 N1 N N 38 . 51012 GDP 39 . SING N1 C2 N N 39 . 51012 GDP 40 . SING N1 HN1 N N 40 . 51012 GDP 41 . SING C2 N2 N N 41 . 51012 GDP 42 . DOUB C2 N3 N N 42 . 51012 GDP 43 . SING N2 HN21 N N 43 . 51012 GDP 44 . SING N2 HN22 N N 44 . 51012 GDP 45 . SING N3 C4 N N 45 . 51012 GDP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 51012 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 51012 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 51012 MG [Mg++] SMILES CACTVS 3.341 51012 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 51012 MG [Mg+2] SMILES ACDLabs 10.04 51012 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 51012 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51012 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 51012 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51012 MG 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 MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51012 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51012 _Sample.ID 1 _Sample.Name 'double-labelled KRAS Q61H' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8-1.0 mM sample in 20 mM HEPES, pH7.3, 150 mM NaCl, 5 mM GDP and 4 mM MgCl2.' _Sample.Aggregate_sample_number 1 _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 'KRAS Q61H' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.9 0.8 1 mM . . . . 51012 1 2 'KRAS Q61H-2' '[U-100% 15N]' . . 1 $entity_1 . . 0.9 0.8 1 mM . . . . 51012 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51012 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51012 1 5 GDP 'natural abundance' . . . . . . 5 . . mM . . . . 51012 1 6 MgCl2 'natural abundance' . . . . . . 4 . . mM . . . . 51012 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 51012 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'KRAS Q61H conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.170 . M 51012 1 pH 7.3 . pH 51012 1 pressure 1 . atm 51012 1 temperature 298 . K 51012 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51012 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51012 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51012 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51012 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51012 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51012 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51012 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details 'Bruker 700 MHz equipped with a cryo-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51012 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details 'Bruker600 MHz equipped with a cryo-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51012 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51012 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51012 1 3 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51012 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51012 1 5 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51012 1 6 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51012 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51012 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51012 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51012 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 51012 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51012 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 51012 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51012 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'KRAS Q61H' _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 $chem_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' . . . 51012 1 2 '3D HNCACB' . . . 51012 1 5 '3D HNCA' . . . 51012 1 7 '3D HNCO' . . . 51012 1 8 '3D HBHA(CO)NH' . . . 51012 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51012 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4 4 MET H H 1 8.172 0.020 . 1 . . . . . 1 MET H . 51012 1 2 . 1 . 1 4 4 MET HA H 1 4.535 0.020 . 1 . . . . . 1 MET HA . 51012 1 3 . 1 . 1 4 4 MET HG2 H 1 2.302 0.020 . 2 . . . . . 1 MET HG2 . 51012 1 4 . 1 . 1 4 4 MET C C 13 178.982 0.400 . 1 . . . . . 1 MET C . 51012 1 5 . 1 . 1 4 4 MET CA C 13 55.286 0.400 . 1 . . . . . 1 MET CA . 51012 1 6 . 1 . 1 4 4 MET CB C 13 34.202 0.400 . 1 . . . . . 1 MET CB . 51012 1 7 . 1 . 1 4 4 MET N N 15 122.395 0.400 . 1 . . . . . 1 MET N . 51012 1 8 . 1 . 1 5 5 THR H H 1 8.605 0.020 . 1 . . . . . 2 THR H . 51012 1 9 . 1 . 1 5 5 THR HA H 1 3.926 0.020 . 1 . . . . . 2 THR HA . 51012 1 10 . 1 . 1 5 5 THR HB H 1 3.926 0.020 . 1 . . . . . 2 THR HB . 51012 1 11 . 1 . 1 5 5 THR HG21 H 1 0.731 0.020 . 1 . . . . . 2 THR HG21 . 51012 1 12 . 1 . 1 5 5 THR HG22 H 1 0.731 0.020 . 1 . . . . . 2 THR HG22 . 51012 1 13 . 1 . 1 5 5 THR HG23 H 1 0.731 0.020 . 1 . . . . . 2 THR HG23 . 51012 1 14 . 1 . 1 5 5 THR C C 13 172.178 0.400 . 1 . . . . . 2 THR C . 51012 1 15 . 1 . 1 5 5 THR CA C 13 63.351 0.400 . 1 . . . . . 2 THR CA . 51012 1 16 . 1 . 1 5 5 THR CB C 13 69.647 0.400 . 1 . . . . . 2 THR CB . 51012 1 17 . 1 . 1 5 5 THR N N 15 122.716 0.400 . 1 . . . . . 2 THR N . 51012 1 18 . 1 . 1 6 6 GLU H H 1 8.352 0.020 . 1 . . . . . 3 GLU H . 51012 1 19 . 1 . 1 6 6 GLU HA H 1 5.311 0.020 . 1 . . . . . 3 GLU HA . 51012 1 20 . 1 . 1 6 6 GLU HB2 H 1 1.872 0.020 . 2 . . . . . 3 GLU HB2 . 51012 1 21 . 1 . 1 6 6 GLU HG2 H 1 2.112 0.020 . 2 . . . . . 3 GLU HG2 . 51012 1 22 . 1 . 1 6 6 GLU C C 13 175.162 0.400 . 1 . . . . . 3 GLU C . 51012 1 23 . 1 . 1 6 6 GLU CA C 13 54.209 0.400 . 1 . . . . . 3 GLU CA . 51012 1 24 . 1 . 1 6 6 GLU CB C 13 31.948 0.400 . 1 . . . . . 3 GLU CB . 51012 1 25 . 1 . 1 6 6 GLU N N 15 126.819 0.400 . 1 . . . . . 3 GLU N . 51012 1 26 . 1 . 1 7 7 TYR H H 1 8.752 0.020 . 1 . . . . . 4 TYR H . 51012 1 27 . 1 . 1 7 7 TYR HA H 1 5.157 0.020 . 1 . . . . . 4 TYR HA . 51012 1 28 . 1 . 1 7 7 TYR HB2 H 1 2.662 0.020 . 2 . . . . . 4 TYR HB2 . 51012 1 29 . 1 . 1 7 7 TYR C C 13 174.446 0.400 . 1 . . . . . 4 TYR C . 51012 1 30 . 1 . 1 7 7 TYR CA C 13 56.816 0.400 . 1 . . . . . 4 TYR CA . 51012 1 31 . 1 . 1 7 7 TYR CB C 13 41.910 0.400 . 1 . . . . . 4 TYR CB . 51012 1 32 . 1 . 1 7 7 TYR N N 15 121.790 0.400 . 1 . . . . . 4 TYR N . 51012 1 33 . 1 . 1 8 8 LYS H H 1 9.157 0.020 . 1 . . . . . 5 LYS H . 51012 1 34 . 1 . 1 8 8 LYS HA H 1 5.315 0.020 . 1 . . . . . 5 LYS HA . 51012 1 35 . 1 . 1 8 8 LYS HB2 H 1 1.918 0.020 . 2 . . . . . 5 LYS HB2 . 51012 1 36 . 1 . 1 8 8 LYS HG2 H 1 1.422 0.020 . 2 . . . . . 5 LYS HG2 . 51012 1 37 . 1 . 1 8 8 LYS C C 13 175.352 0.400 . 1 . . . . . 5 LYS C . 51012 1 38 . 1 . 1 8 8 LYS CA C 13 55.413 0.400 . 1 . . . . . 5 LYS CA . 51012 1 39 . 1 . 1 8 8 LYS CB C 13 32.918 0.400 . 1 . . . . . 5 LYS CB . 51012 1 40 . 1 . 1 8 8 LYS N N 15 124.457 0.400 . 1 . . . . . 5 LYS N . 51012 1 41 . 1 . 1 9 9 LEU H H 1 9.531 0.020 . 1 . . . . . 6 LEU H . 51012 1 42 . 1 . 1 9 9 LEU HA H 1 5.146 0.020 . 1 . . . . . 6 LEU HA . 51012 1 43 . 1 . 1 9 9 LEU HB2 H 1 1.837 0.020 . 2 . . . . . 6 LEU HB2 . 51012 1 44 . 1 . 1 9 9 LEU HB3 H 1 1.249 0.020 . 2 . . . . . 6 LEU HB3 . 51012 1 45 . 1 . 1 9 9 LEU HD11 H 1 0.801 0.020 . 2 . . . . . 6 LEU HD11 . 51012 1 46 . 1 . 1 9 9 LEU HD12 H 1 0.801 0.020 . 2 . . . . . 6 LEU HD12 . 51012 1 47 . 1 . 1 9 9 LEU HD13 H 1 0.801 0.020 . 2 . . . . . 6 LEU HD13 . 51012 1 48 . 1 . 1 9 9 LEU C C 13 175.662 0.400 . 1 . . . . . 6 LEU C . 51012 1 49 . 1 . 1 9 9 LEU CA C 13 52.735 0.400 . 1 . . . . . 6 LEU CA . 51012 1 50 . 1 . 1 9 9 LEU CB C 13 44.254 0.400 . 1 . . . . . 6 LEU CB . 51012 1 51 . 1 . 1 9 9 LEU N N 15 126.673 0.400 . 1 . . . . . 6 LEU N . 51012 1 52 . 1 . 1 10 10 VAL H H 1 7.937 0.020 . 1 . . . . . 7 VAL H . 51012 1 53 . 1 . 1 10 10 VAL HA H 1 4.766 0.020 . 1 . . . . . 7 VAL HA . 51012 1 54 . 1 . 1 10 10 VAL HB H 1 1.829 0.020 . 1 . . . . . 7 VAL HB . 51012 1 55 . 1 . 1 10 10 VAL HG11 H 1 0.743 0.020 . 2 . . . . . 7 VAL HG11 . 51012 1 56 . 1 . 1 10 10 VAL HG12 H 1 0.743 0.020 . 2 . . . . . 7 VAL HG12 . 51012 1 57 . 1 . 1 10 10 VAL HG13 H 1 0.743 0.020 . 2 . . . . . 7 VAL HG13 . 51012 1 58 . 1 . 1 10 10 VAL C C 13 174.156 0.400 . 1 . . . . . 7 VAL C . 51012 1 59 . 1 . 1 10 10 VAL CA C 13 61.210 0.400 . 1 . . . . . 7 VAL CA . 51012 1 60 . 1 . 1 10 10 VAL CB C 13 34.248 0.400 . 1 . . . . . 7 VAL CB . 51012 1 61 . 1 . 1 10 10 VAL N N 15 120.708 0.400 . 1 . . . . . 7 VAL N . 51012 1 62 . 1 . 1 11 11 VAL H H 1 9.019 0.020 . 1 . . . . . 8 VAL H . 51012 1 63 . 1 . 1 11 11 VAL HA H 1 4.726 0.020 . 1 . . . . . 8 VAL HA . 51012 1 64 . 1 . 1 11 11 VAL HB H 1 2.439 0.020 . 1 . . . . . 8 VAL HB . 51012 1 65 . 1 . 1 11 11 VAL HG11 H 1 0.959 0.020 . 2 . . . . . 8 VAL HG11 . 51012 1 66 . 1 . 1 11 11 VAL HG12 H 1 0.959 0.020 . 2 . . . . . 8 VAL HG12 . 51012 1 67 . 1 . 1 11 11 VAL HG13 H 1 0.959 0.020 . 2 . . . . . 8 VAL HG13 . 51012 1 68 . 1 . 1 11 11 VAL C C 13 175.456 0.400 . 1 . . . . . 8 VAL C . 51012 1 69 . 1 . 1 11 11 VAL CA C 13 62.243 0.400 . 1 . . . . . 8 VAL CA . 51012 1 70 . 1 . 1 11 11 VAL CB C 13 32.616 0.400 . 1 . . . . . 8 VAL CB . 51012 1 71 . 1 . 1 11 11 VAL N N 15 129.041 0.400 . 1 . . . . . 8 VAL N . 51012 1 72 . 1 . 1 12 12 VAL H H 1 9.212 0.020 . 1 . . . . . 9 VAL H . 51012 1 73 . 1 . 1 12 12 VAL HA H 1 4.613 0.020 . 1 . . . . . 9 VAL HA . 51012 1 74 . 1 . 1 12 12 VAL HB H 1 2.111 0.020 . 1 . . . . . 9 VAL HB . 51012 1 75 . 1 . 1 12 12 VAL HG11 H 1 0.938 0.020 . 2 . . . . . 9 VAL HG11 . 51012 1 76 . 1 . 1 12 12 VAL HG12 H 1 0.938 0.020 . 2 . . . . . 9 VAL HG12 . 51012 1 77 . 1 . 1 12 12 VAL HG13 H 1 0.938 0.020 . 2 . . . . . 9 VAL HG13 . 51012 1 78 . 1 . 1 12 12 VAL C C 13 172.776 0.400 . 1 . . . . . 9 VAL C . 51012 1 79 . 1 . 1 12 12 VAL CA C 13 59.288 0.400 . 1 . . . . . 9 VAL CA . 51012 1 80 . 1 . 1 12 12 VAL CB C 13 35.500 0.400 . 1 . . . . . 9 VAL CB . 51012 1 81 . 1 . 1 12 12 VAL N N 15 120.678 0.400 . 1 . . . . . 9 VAL N . 51012 1 82 . 1 . 1 13 13 GLY H H 1 7.149 0.020 . 1 . . . . . 10 GLY H . 51012 1 83 . 1 . 1 13 13 GLY HA2 H 1 4.697 0.020 . 2 . . . . . 10 GLY HA2 . 51012 1 84 . 1 . 1 13 13 GLY HA3 H 1 2.945 0.020 . 2 . . . . . 10 GLY HA3 . 51012 1 85 . 1 . 1 13 13 GLY C C 13 172.633 0.400 . 1 . . . . . 10 GLY C . 51012 1 86 . 1 . 1 13 13 GLY CA C 13 43.696 0.400 . 1 . . . . . 10 GLY CA . 51012 1 87 . 1 . 1 13 13 GLY N N 15 107.514 0.400 . 1 . . . . . 10 GLY N . 51012 1 88 . 1 . 1 14 14 ALA H H 1 9.192 0.020 . 1 . . . . . 11 ALA H . 51012 1 89 . 1 . 1 14 14 ALA HA H 1 4.515 0.020 . 1 . . . . . 11 ALA HA . 51012 1 90 . 1 . 1 14 14 ALA HB1 H 1 1.663 0.020 . 1 . . . . . 11 ALA HB1 . 51012 1 91 . 1 . 1 14 14 ALA HB2 H 1 1.663 0.020 . 1 . . . . . 11 ALA HB2 . 51012 1 92 . 1 . 1 14 14 ALA HB3 H 1 1.663 0.020 . 1 . . . . . 11 ALA HB3 . 51012 1 93 . 1 . 1 14 14 ALA C C 13 177.399 0.400 . 1 . . . . . 11 ALA C . 51012 1 94 . 1 . 1 14 14 ALA CA C 13 52.599 0.400 . 1 . . . . . 11 ALA CA . 51012 1 95 . 1 . 1 14 14 ALA CB C 13 19.364 0.400 . 1 . . . . . 11 ALA CB . 51012 1 96 . 1 . 1 14 14 ALA N N 15 123.648 0.400 . 1 . . . . . 11 ALA N . 51012 1 97 . 1 . 1 15 15 GLY H H 1 8.659 0.020 . 1 . . . . . 12 GLY H . 51012 1 98 . 1 . 1 15 15 GLY HA2 H 1 4.116 0.020 . 2 . . . . . 12 GLY HA2 . 51012 1 99 . 1 . 1 15 15 GLY HA3 H 1 3.854 0.020 . 2 . . . . . 12 GLY HA3 . 51012 1 100 . 1 . 1 15 15 GLY C C 13 175.913 0.400 . 1 . . . . . 12 GLY C . 51012 1 101 . 1 . 1 15 15 GLY CA C 13 47.027 0.400 . 1 . . . . . 12 GLY CA . 51012 1 102 . 1 . 1 15 15 GLY N N 15 106.422 0.400 . 1 . . . . . 12 GLY N . 51012 1 103 . 1 . 1 16 16 GLY H H 1 10.587 0.020 . 1 . . . . . 13 GLY H . 51012 1 104 . 1 . 1 16 16 GLY HA2 H 1 4.267 0.020 . 2 . . . . . 13 GLY HA2 . 51012 1 105 . 1 . 1 16 16 GLY HA3 H 1 4.019 0.020 . 2 . . . . . 13 GLY HA3 . 51012 1 106 . 1 . 1 16 16 GLY C C 13 175.226 0.400 . 1 . . . . . 13 GLY C . 51012 1 107 . 1 . 1 16 16 GLY CA C 13 46.303 0.400 . 1 . . . . . 13 GLY CA . 51012 1 108 . 1 . 1 16 16 GLY N N 15 115.137 0.400 . 1 . . . . . 13 GLY N . 51012 1 109 . 1 . 1 17 17 VAL H H 1 7.683 0.020 . 1 . . . . . 14 VAL H . 51012 1 110 . 1 . 1 17 17 VAL HA H 1 4.146 0.020 . 1 . . . . . 14 VAL HA . 51012 1 111 . 1 . 1 17 17 VAL HB H 1 2.061 0.020 . 1 . . . . . 14 VAL HB . 51012 1 112 . 1 . 1 17 17 VAL HG11 H 1 1.104 0.020 . 2 . . . . . 14 VAL HG11 . 51012 1 113 . 1 . 1 17 17 VAL HG12 H 1 1.104 0.020 . 2 . . . . . 14 VAL HG12 . 51012 1 114 . 1 . 1 17 17 VAL HG13 H 1 1.104 0.020 . 2 . . . . . 14 VAL HG13 . 51012 1 115 . 1 . 1 17 17 VAL C C 13 174.460 0.400 . 1 . . . . . 14 VAL C . 51012 1 116 . 1 . 1 17 17 VAL CA C 13 62.752 0.400 . 1 . . . . . 14 VAL CA . 51012 1 117 . 1 . 1 17 17 VAL CB C 13 32.196 0.400 . 1 . . . . . 14 VAL CB . 51012 1 118 . 1 . 1 17 17 VAL N N 15 113.303 0.400 . 1 . . . . . 14 VAL N . 51012 1 119 . 1 . 1 18 18 GLY H H 1 8.614 0.020 . 1 . . . . . 15 GLY H . 51012 1 120 . 1 . 1 18 18 GLY HA2 H 1 4.777 0.020 . 2 . . . . . 15 GLY HA2 . 51012 1 121 . 1 . 1 18 18 GLY HA3 H 1 4.299 0.020 . 2 . . . . . 15 GLY HA3 . 51012 1 122 . 1 . 1 18 18 GLY C C 13 173.832 0.400 . 1 . . . . . 15 GLY C . 51012 1 123 . 1 . 1 18 18 GLY CA C 13 46.103 0.400 . 1 . . . . . 15 GLY CA . 51012 1 124 . 1 . 1 18 18 GLY N N 15 109.578 0.400 . 1 . . . . . 15 GLY N . 51012 1 125 . 1 . 1 19 19 LYS H H 1 10.604 0.020 . 1 . . . . . 16 LYS H . 51012 1 126 . 1 . 1 19 19 LYS HA H 1 3.566 0.020 . 1 . . . . . 16 LYS HA . 51012 1 127 . 1 . 1 19 19 LYS HB2 H 1 1.744 0.020 . 2 . . . . . 16 LYS HB2 . 51012 1 128 . 1 . 1 19 19 LYS HG2 H 1 0.870 0.020 . 2 . . . . . 16 LYS HG2 . 51012 1 129 . 1 . 1 19 19 LYS C C 13 179.666 0.400 . 1 . . . . . 16 LYS C . 51012 1 130 . 1 . 1 19 19 LYS CA C 13 61.271 0.400 . 1 . . . . . 16 LYS CA . 51012 1 131 . 1 . 1 19 19 LYS CB C 13 29.803 0.400 . 1 . . . . . 16 LYS CB . 51012 1 132 . 1 . 1 19 19 LYS N N 15 125.416 0.400 . 1 . . . . . 16 LYS N . 51012 1 133 . 1 . 1 20 20 SER H H 1 9.363 0.020 . 1 . . . . . 17 SER H . 51012 1 134 . 1 . 1 20 20 SER HA H 1 4.273 0.020 . 1 . . . . . 17 SER HA . 51012 1 135 . 1 . 1 20 20 SER HB2 H 1 3.944 0.020 . 2 . . . . . 17 SER HB2 . 51012 1 136 . 1 . 1 20 20 SER C C 13 175.727 0.400 . 1 . . . . . 17 SER C . 51012 1 137 . 1 . 1 20 20 SER CA C 13 61.273 0.400 . 1 . . . . . 17 SER CA . 51012 1 138 . 1 . 1 20 20 SER CB C 13 60.483 0.400 . 1 . . . . . 17 SER CB . 51012 1 139 . 1 . 1 20 20 SER N N 15 120.506 0.400 . 1 . . . . . 17 SER N . 51012 1 140 . 1 . 1 21 21 ALA H H 1 9.530 0.020 . 1 . . . . . 18 ALA H . 51012 1 141 . 1 . 1 21 21 ALA HA H 1 3.905 0.020 . 1 . . . . . 18 ALA HA . 51012 1 142 . 1 . 1 21 21 ALA HB1 H 1 1.415 0.020 . 1 . . . . . 18 ALA HB1 . 51012 1 143 . 1 . 1 21 21 ALA HB2 H 1 1.415 0.020 . 1 . . . . . 18 ALA HB2 . 51012 1 144 . 1 . 1 21 21 ALA HB3 H 1 1.415 0.020 . 1 . . . . . 18 ALA HB3 . 51012 1 145 . 1 . 1 21 21 ALA C C 13 182.071 0.400 . 1 . . . . . 18 ALA C . 51012 1 146 . 1 . 1 21 21 ALA CA C 13 54.466 0.400 . 1 . . . . . 18 ALA CA . 51012 1 147 . 1 . 1 21 21 ALA CB C 13 18.772 0.400 . 1 . . . . . 18 ALA CB . 51012 1 148 . 1 . 1 21 21 ALA N N 15 125.411 0.400 . 1 . . . . . 18 ALA N . 51012 1 149 . 1 . 1 22 22 LEU H H 1 9.061 0.020 . 1 . . . . . 19 LEU H . 51012 1 150 . 1 . 1 22 22 LEU HA H 1 3.882 0.020 . 1 . . . . . 19 LEU HA . 51012 1 151 . 1 . 1 22 22 LEU HB2 H 1 1.337 0.020 . 2 . . . . . 19 LEU HB2 . 51012 1 152 . 1 . 1 22 22 LEU HD11 H 1 0.716 0.020 . 2 . . . . . 19 LEU HD11 . 51012 1 153 . 1 . 1 22 22 LEU HD12 H 1 0.716 0.020 . 2 . . . . . 19 LEU HD12 . 51012 1 154 . 1 . 1 22 22 LEU HD13 H 1 0.716 0.020 . 2 . . . . . 19 LEU HD13 . 51012 1 155 . 1 . 1 22 22 LEU C C 13 177.589 0.400 . 1 . . . . . 19 LEU C . 51012 1 156 . 1 . 1 22 22 LEU CA C 13 58.848 0.400 . 1 . . . . . 19 LEU CA . 51012 1 157 . 1 . 1 22 22 LEU CB C 13 43.320 0.400 . 1 . . . . . 19 LEU CB . 51012 1 158 . 1 . 1 22 22 LEU N N 15 120.380 0.400 . 1 . . . . . 19 LEU N . 51012 1 159 . 1 . 1 23 23 THR H H 1 7.700 0.020 . 1 . . . . . 20 THR H . 51012 1 160 . 1 . 1 23 23 THR HA H 1 4.020 0.020 . 1 . . . . . 20 THR HA . 51012 1 161 . 1 . 1 23 23 THR C C 13 175.871 0.400 . 1 . . . . . 20 THR C . 51012 1 162 . 1 . 1 23 23 THR CA C 13 68.270 0.400 . 1 . . . . . 20 THR CA . 51012 1 163 . 1 . 1 23 23 THR N N 15 116.907 0.400 . 1 . . . . . 20 THR N . 51012 1 164 . 1 . 1 24 24 ILE H H 1 8.919 0.020 . 1 . . . . . 21 ILE H . 51012 1 165 . 1 . 1 24 24 ILE HA H 1 3.185 0.020 . 1 . . . . . 21 ILE HA . 51012 1 166 . 1 . 1 24 24 ILE HB H 1 1.680 0.020 . 1 . . . . . 21 ILE HB . 51012 1 167 . 1 . 1 24 24 ILE HG12 H 1 0.608 0.020 . 2 . . . . . 21 ILE HG12 . 51012 1 168 . 1 . 1 24 24 ILE C C 13 179.106 0.400 . 1 . . . . . 21 ILE C . 51012 1 169 . 1 . 1 24 24 ILE CA C 13 64.717 0.400 . 1 . . . . . 21 ILE CA . 51012 1 170 . 1 . 1 24 24 ILE CB C 13 36.279 0.400 . 1 . . . . . 21 ILE CB . 51012 1 171 . 1 . 1 24 24 ILE N N 15 120.686 0.400 . 1 . . . . . 21 ILE N . 51012 1 172 . 1 . 1 25 25 GLN H H 1 7.893 0.020 . 1 . . . . . 22 GLN H . 51012 1 173 . 1 . 1 25 25 GLN HA H 1 4.351 0.020 . 1 . . . . . 22 GLN HA . 51012 1 174 . 1 . 1 25 25 GLN HB2 H 1 2.411 0.020 . 2 . . . . . 22 GLN HB2 . 51012 1 175 . 1 . 1 25 25 GLN HG2 H 1 2.475 0.020 . 2 . . . . . 22 GLN HG2 . 51012 1 176 . 1 . 1 25 25 GLN C C 13 179.263 0.400 . 1 . . . . . 22 GLN C . 51012 1 177 . 1 . 1 25 25 GLN CA C 13 59.204 0.400 . 1 . . . . . 22 GLN CA . 51012 1 178 . 1 . 1 25 25 GLN CB C 13 29.630 0.400 . 1 . . . . . 22 GLN CB . 51012 1 179 . 1 . 1 25 25 GLN N N 15 120.895 0.400 . 1 . . . . . 22 GLN N . 51012 1 180 . 1 . 1 26 26 LEU H H 1 7.679 0.020 . 1 . . . . . 23 LEU H . 51012 1 181 . 1 . 1 26 26 LEU HA H 1 3.758 0.020 . 1 . . . . . 23 LEU HA . 51012 1 182 . 1 . 1 26 26 LEU HB2 H 1 1.006 0.020 . 2 . . . . . 23 LEU HB2 . 51012 1 183 . 1 . 1 26 26 LEU HD21 H 1 -0.202 0.020 . 2 . . . . . 23 LEU HD21 . 51012 1 184 . 1 . 1 26 26 LEU HD22 H 1 -0.202 0.020 . 2 . . . . . 23 LEU HD22 . 51012 1 185 . 1 . 1 26 26 LEU HD23 H 1 -0.202 0.020 . 2 . . . . . 23 LEU HD23 . 51012 1 186 . 1 . 1 26 26 LEU C C 13 178.231 0.400 . 1 . . . . . 23 LEU C . 51012 1 187 . 1 . 1 26 26 LEU CA C 13 58.161 0.400 . 1 . . . . . 23 LEU CA . 51012 1 188 . 1 . 1 26 26 LEU CB C 13 40.829 0.400 . 1 . . . . . 23 LEU CB . 51012 1 189 . 1 . 1 26 26 LEU N N 15 120.698 0.400 . 1 . . . . . 23 LEU N . 51012 1 190 . 1 . 1 27 27 ILE H H 1 8.062 0.020 . 1 . . . . . 24 ILE H . 51012 1 191 . 1 . 1 27 27 ILE HA H 1 3.683 0.020 . 1 . . . . . 24 ILE HA . 51012 1 192 . 1 . 1 27 27 ILE HB H 1 1.803 0.020 . 1 . . . . . 24 ILE HB . 51012 1 193 . 1 . 1 27 27 ILE HD11 H 1 0.930 0.020 . 1 . . . . . 24 ILE HD11 . 51012 1 194 . 1 . 1 27 27 ILE HD12 H 1 0.930 0.020 . 1 . . . . . 24 ILE HD12 . 51012 1 195 . 1 . 1 27 27 ILE HD13 H 1 0.930 0.020 . 1 . . . . . 24 ILE HD13 . 51012 1 196 . 1 . 1 27 27 ILE C C 13 177.604 0.400 . 1 . . . . . 24 ILE C . 51012 1 197 . 1 . 1 27 27 ILE CA C 13 62.303 0.400 . 1 . . . . . 24 ILE CA . 51012 1 198 . 1 . 1 27 27 ILE CB C 13 37.419 0.400 . 1 . . . . . 24 ILE CB . 51012 1 199 . 1 . 1 27 27 ILE N N 15 114.088 0.400 . 1 . . . . . 24 ILE N . 51012 1 200 . 1 . 1 28 28 GLN H H 1 9.014 0.020 . 1 . . . . . 25 GLN H . 51012 1 201 . 1 . 1 28 28 GLN HA H 1 4.504 0.020 . 1 . . . . . 25 GLN HA . 51012 1 202 . 1 . 1 28 28 GLN HB2 H 1 2.223 0.020 . 2 . . . . . 25 GLN HB2 . 51012 1 203 . 1 . 1 28 28 GLN C C 13 176.330 0.400 . 1 . . . . . 25 GLN C . 51012 1 204 . 1 . 1 28 28 GLN CA C 13 55.311 0.400 . 1 . . . . . 25 GLN CA . 51012 1 205 . 1 . 1 28 28 GLN CB C 13 30.525 0.400 . 1 . . . . . 25 GLN CB . 51012 1 206 . 1 . 1 28 28 GLN N N 15 116.046 0.400 . 1 . . . . . 25 GLN N . 51012 1 207 . 1 . 1 29 29 ASN H H 1 7.997 0.020 . 1 . . . . . 26 ASN H . 51012 1 208 . 1 . 1 29 29 ASN HA H 1 4.854 0.020 . 1 . . . . . 26 ASN HA . 51012 1 209 . 1 . 1 29 29 ASN HB2 H 1 3.123 0.020 . 2 . . . . . 26 ASN HB2 . 51012 1 210 . 1 . 1 29 29 ASN HB3 H 1 2.831 0.020 . 2 . . . . . 26 ASN HB3 . 51012 1 211 . 1 . 1 29 29 ASN C C 13 174.095 0.400 . 1 . . . . . 26 ASN C . 51012 1 212 . 1 . 1 29 29 ASN CA C 13 54.522 0.400 . 1 . . . . . 26 ASN CA . 51012 1 213 . 1 . 1 29 29 ASN CB C 13 37.280 0.400 . 1 . . . . . 26 ASN CB . 51012 1 214 . 1 . 1 29 29 ASN N N 15 116.072 0.400 . 1 . . . . . 26 ASN N . 51012 1 215 . 1 . 1 30 30 HIS H H 1 6.783 0.020 . 1 . . . . . 27 HIS H . 51012 1 216 . 1 . 1 30 30 HIS HA H 1 4.834 0.020 . 1 . . . . . 27 HIS HA . 51012 1 217 . 1 . 1 30 30 HIS HB2 H 1 3.062 0.020 . 2 . . . . . 27 HIS HB2 . 51012 1 218 . 1 . 1 30 30 HIS C C 13 172.629 0.400 . 1 . . . . . 27 HIS C . 51012 1 219 . 1 . 1 30 30 HIS CA C 13 54.520 0.400 . 1 . . . . . 27 HIS CA . 51012 1 220 . 1 . 1 30 30 HIS CB C 13 32.545 0.400 . 1 . . . . . 27 HIS CB . 51012 1 221 . 1 . 1 30 30 HIS N N 15 111.384 0.400 . 1 . . . . . 27 HIS N . 51012 1 222 . 1 . 1 31 31 PHE H H 1 8.550 0.020 . 1 . . . . . 28 PHE H . 51012 1 223 . 1 . 1 31 31 PHE HA H 1 5.099 0.020 . 1 . . . . . 28 PHE HA . 51012 1 224 . 1 . 1 31 31 PHE HB2 H 1 3.027 0.020 . 2 . . . . . 28 PHE HB2 . 51012 1 225 . 1 . 1 31 31 PHE HB3 H 1 2.779 0.020 . 2 . . . . . 28 PHE HB3 . 51012 1 226 . 1 . 1 31 31 PHE C C 13 174.673 0.400 . 1 . . . . . 28 PHE C . 51012 1 227 . 1 . 1 31 31 PHE CA C 13 55.343 0.400 . 1 . . . . . 28 PHE CA . 51012 1 228 . 1 . 1 31 31 PHE CB C 13 40.119 0.400 . 1 . . . . . 28 PHE CB . 51012 1 229 . 1 . 1 31 31 PHE N N 15 122.212 0.400 . 1 . . . . . 28 PHE N . 51012 1 230 . 1 . 1 32 32 VAL H H 1 7.702 0.020 . 1 . . . . . 29 VAL H . 51012 1 231 . 1 . 1 32 32 VAL HA H 1 4.012 0.020 . 1 . . . . . 29 VAL HA . 51012 1 232 . 1 . 1 32 32 VAL HB H 1 1.811 0.020 . 1 . . . . . 29 VAL HB . 51012 1 233 . 1 . 1 32 32 VAL HG11 H 1 0.719 0.020 . 2 . . . . . 29 VAL HG11 . 51012 1 234 . 1 . 1 32 32 VAL HG12 H 1 0.719 0.020 . 2 . . . . . 29 VAL HG12 . 51012 1 235 . 1 . 1 32 32 VAL HG13 H 1 0.719 0.020 . 2 . . . . . 29 VAL HG13 . 51012 1 236 . 1 . 1 32 32 VAL C C 13 173.427 0.400 . 1 . . . . . 29 VAL C . 51012 1 237 . 1 . 1 32 32 VAL CA C 13 60.065 0.400 . 1 . . . . . 29 VAL CA . 51012 1 238 . 1 . 1 32 32 VAL CB C 13 32.743 0.400 . 1 . . . . . 29 VAL CB . 51012 1 239 . 1 . 1 32 32 VAL N N 15 125.886 0.400 . 1 . . . . . 29 VAL N . 51012 1 240 . 1 . 1 33 33 ASP H H 1 7.803 0.020 . 1 . . . . . 30 ASP H . 51012 1 241 . 1 . 1 33 33 ASP HA H 1 4.035 0.020 . 1 . . . . . 30 ASP HA . 51012 1 242 . 1 . 1 33 33 ASP HB2 H 1 2.488 0.020 . 2 . . . . . 30 ASP HB2 . 51012 1 243 . 1 . 1 33 33 ASP C C 13 176.200 0.400 . 1 . . . . . 30 ASP C . 51012 1 244 . 1 . 1 33 33 ASP CA C 13 54.665 0.400 . 1 . . . . . 30 ASP CA . 51012 1 245 . 1 . 1 33 33 ASP CB C 13 41.603 0.400 . 1 . . . . . 30 ASP CB . 51012 1 246 . 1 . 1 33 33 ASP N N 15 122.289 0.400 . 1 . . . . . 30 ASP N . 51012 1 247 . 1 . 1 34 34 GLU H H 1 7.705 0.020 . 1 . . . . . 31 GLU H . 51012 1 248 . 1 . 1 34 34 GLU HA H 1 4.407 0.020 . 1 . . . . . 31 GLU HA . 51012 1 249 . 1 . 1 34 34 GLU HB2 H 1 1.937 0.020 . 2 . . . . . 31 GLU HB2 . 51012 1 250 . 1 . 1 34 34 GLU C C 13 174.316 0.400 . 1 . . . . . 31 GLU C . 51012 1 251 . 1 . 1 34 34 GLU CA C 13 55.630 0.400 . 1 . . . . . 31 GLU CA . 51012 1 252 . 1 . 1 34 34 GLU CB C 13 30.725 0.400 . 1 . . . . . 31 GLU CB . 51012 1 253 . 1 . 1 34 34 GLU N N 15 119.060 0.400 . 1 . . . . . 31 GLU N . 51012 1 254 . 1 . 1 35 35 TYR H H 1 8.800 0.020 . 1 . . . . . 32 TYR H . 51012 1 255 . 1 . 1 35 35 TYR HA H 1 4.314 0.020 . 1 . . . . . 32 TYR HA . 51012 1 256 . 1 . 1 35 35 TYR HB2 H 1 2.750 0.020 . 2 . . . . . 32 TYR HB2 . 51012 1 257 . 1 . 1 35 35 TYR C C 13 175.173 0.400 . 1 . . . . . 32 TYR C . 51012 1 258 . 1 . 1 35 35 TYR CA C 13 58.827 0.400 . 1 . . . . . 32 TYR CA . 51012 1 259 . 1 . 1 35 35 TYR CB C 13 40.085 0.400 . 1 . . . . . 32 TYR CB . 51012 1 260 . 1 . 1 35 35 TYR N N 15 125.569 0.400 . 1 . . . . . 32 TYR N . 51012 1 261 . 1 . 1 36 36 ASP H H 1 7.888 0.020 . 1 . . . . . 33 ASP H . 51012 1 262 . 1 . 1 36 36 ASP C C 13 178.548 0.400 . 1 . . . . . 33 ASP C . 51012 1 263 . 1 . 1 36 36 ASP CA C 13 52.528 0.400 . 1 . . . . . 33 ASP CA . 51012 1 264 . 1 . 1 36 36 ASP CB C 13 41.549 0.400 . 1 . . . . . 33 ASP CB . 51012 1 265 . 1 . 1 36 36 ASP N N 15 128.761 0.400 . 1 . . . . . 33 ASP N . 51012 1 266 . 1 . 1 37 37 PRO HA H 1 4.879 0.020 . 1 . . . . . 34 PRO HA . 51012 1 267 . 1 . 1 37 37 PRO HB2 H 1 2.670 0.020 . 2 . . . . . 34 PRO HB2 . 51012 1 268 . 1 . 1 37 37 PRO HB3 H 1 2.059 0.020 . 2 . . . . . 34 PRO HB3 . 51012 1 269 . 1 . 1 37 37 PRO CA C 13 63.924 0.400 . 1 . . . . . 34 PRO CA . 51012 1 270 . 1 . 1 37 37 PRO CB C 13 33.462 0.400 . 1 . . . . . 34 PRO CB . 51012 1 271 . 1 . 1 38 38 THR H H 1 9.001 0.020 . 1 . . . . . 35 THR H . 51012 1 272 . 1 . 1 38 38 THR HA H 1 4.365 0.020 . 1 . . . . . 35 THR HA . 51012 1 273 . 1 . 1 38 38 THR HG21 H 1 1.219 0.020 . 1 . . . . . 35 THR HG21 . 51012 1 274 . 1 . 1 38 38 THR HG22 H 1 1.219 0.020 . 1 . . . . . 35 THR HG22 . 51012 1 275 . 1 . 1 38 38 THR HG23 H 1 1.219 0.020 . 1 . . . . . 35 THR HG23 . 51012 1 276 . 1 . 1 38 38 THR C C 13 174.739 0.400 . 1 . . . . . 35 THR C . 51012 1 277 . 1 . 1 38 38 THR CA C 13 62.183 0.400 . 1 . . . . . 35 THR CA . 51012 1 278 . 1 . 1 38 38 THR CB C 13 70.325 0.400 . 1 . . . . . 35 THR CB . 51012 1 279 . 1 . 1 38 38 THR N N 15 110.229 0.400 . 1 . . . . . 35 THR N . 51012 1 280 . 1 . 1 39 39 ILE H H 1 6.885 0.020 . 1 . . . . . 36 ILE H . 51012 1 281 . 1 . 1 39 39 ILE HA H 1 4.027 0.020 . 1 . . . . . 36 ILE HA . 51012 1 282 . 1 . 1 39 39 ILE HB H 1 1.774 0.020 . 1 . . . . . 36 ILE HB . 51012 1 283 . 1 . 1 39 39 ILE HG12 H 1 0.904 0.020 . 2 . . . . . 36 ILE HG12 . 51012 1 284 . 1 . 1 39 39 ILE C C 13 174.851 0.400 . 1 . . . . . 36 ILE C . 51012 1 285 . 1 . 1 39 39 ILE CA C 13 62.152 0.400 . 1 . . . . . 36 ILE CA . 51012 1 286 . 1 . 1 39 39 ILE CB C 13 38.355 0.400 . 1 . . . . . 36 ILE CB . 51012 1 287 . 1 . 1 39 39 ILE N N 15 121.024 0.400 . 1 . . . . . 36 ILE N . 51012 1 288 . 1 . 1 40 40 GLU H H 1 8.438 0.020 . 1 . . . . . 37 GLU H . 51012 1 289 . 1 . 1 40 40 GLU HA H 1 5.042 0.020 . 1 . . . . . 37 GLU HA . 51012 1 290 . 1 . 1 40 40 GLU HB2 H 1 2.040 0.020 . 2 . . . . . 37 GLU HB2 . 51012 1 291 . 1 . 1 40 40 GLU HG2 H 1 2.485 0.020 . 2 . . . . . 37 GLU HG2 . 51012 1 292 . 1 . 1 40 40 GLU C C 13 174.287 0.400 . 1 . . . . . 37 GLU C . 51012 1 293 . 1 . 1 40 40 GLU CA C 13 54.591 0.400 . 1 . . . . . 37 GLU CA . 51012 1 294 . 1 . 1 40 40 GLU CB C 13 32.582 0.400 . 1 . . . . . 37 GLU CB . 51012 1 295 . 1 . 1 40 40 GLU N N 15 131.657 0.400 . 1 . . . . . 37 GLU N . 51012 1 296 . 1 . 1 41 41 ASP H H 1 8.195 0.020 . 1 . . . . . 38 ASP H . 51012 1 297 . 1 . 1 41 41 ASP HA H 1 4.806 0.020 . 1 . . . . . 38 ASP HA . 51012 1 298 . 1 . 1 41 41 ASP HB2 H 1 2.442 0.020 . 2 . . . . . 38 ASP HB2 . 51012 1 299 . 1 . 1 41 41 ASP C C 13 173.368 0.400 . 1 . . . . . 38 ASP C . 51012 1 300 . 1 . 1 41 41 ASP CA C 13 52.605 0.400 . 1 . . . . . 38 ASP CA . 51012 1 301 . 1 . 1 41 41 ASP CB C 13 43.788 0.400 . 1 . . . . . 38 ASP CB . 51012 1 302 . 1 . 1 41 41 ASP N N 15 124.375 0.400 . 1 . . . . . 38 ASP N . 51012 1 303 . 1 . 1 42 42 SER H H 1 8.409 0.020 . 1 . . . . . 39 SER H . 51012 1 304 . 1 . 1 42 42 SER HA H 1 5.665 0.020 . 1 . . . . . 39 SER HA . 51012 1 305 . 1 . 1 42 42 SER C C 13 173.456 0.400 . 1 . . . . . 39 SER C . 51012 1 306 . 1 . 1 42 42 SER CA C 13 55.952 0.400 . 1 . . . . . 39 SER CA . 51012 1 307 . 1 . 1 42 42 SER CB C 13 65.922 0.400 . 1 . . . . . 39 SER CB . 51012 1 308 . 1 . 1 42 42 SER N N 15 113.985 0.400 . 1 . . . . . 39 SER N . 51012 1 309 . 1 . 1 43 43 TYR H H 1 9.115 0.020 . 1 . . . . . 40 TYR H . 51012 1 310 . 1 . 1 43 43 TYR HA H 1 4.640 0.020 . 1 . . . . . 40 TYR HA . 51012 1 311 . 1 . 1 43 43 TYR HB2 H 1 2.864 0.020 . 2 . . . . . 40 TYR HB2 . 51012 1 312 . 1 . 1 43 43 TYR HB3 H 1 2.414 0.020 . 2 . . . . . 40 TYR HB3 . 51012 1 313 . 1 . 1 43 43 TYR C C 13 174.270 0.400 . 1 . . . . . 40 TYR C . 51012 1 314 . 1 . 1 43 43 TYR CA C 13 56.869 0.400 . 1 . . . . . 40 TYR CA . 51012 1 315 . 1 . 1 43 43 TYR CB C 13 43.313 0.400 . 1 . . . . . 40 TYR CB . 51012 1 316 . 1 . 1 43 43 TYR N N 15 121.544 0.400 . 1 . . . . . 40 TYR N . 51012 1 317 . 1 . 1 44 44 ARG H H 1 8.438 0.020 . 1 . . . . . 41 ARG H . 51012 1 318 . 1 . 1 44 44 ARG HB2 H 1 1.713 0.020 . 2 . . . . . 41 ARG HB2 . 51012 1 319 . 1 . 1 44 44 ARG HG2 H 1 1.620 0.020 . 2 . . . . . 41 ARG HG2 . 51012 1 320 . 1 . 1 44 44 ARG HD2 H 1 3.120 0.020 . 2 . . . . . 41 ARG HD2 . 51012 1 321 . 1 . 1 44 44 ARG C C 13 176.299 0.400 . 1 . . . . . 41 ARG C . 51012 1 322 . 1 . 1 44 44 ARG CA C 13 54.244 0.400 . 1 . . . . . 41 ARG CA . 51012 1 323 . 1 . 1 44 44 ARG CB C 13 34.013 0.400 . 1 . . . . . 41 ARG CB . 51012 1 324 . 1 . 1 44 44 ARG N N 15 120.143 0.400 . 1 . . . . . 41 ARG N . 51012 1 325 . 1 . 1 45 45 LYS H H 1 8.654 0.020 . 1 . . . . . 42 LYS H . 51012 1 326 . 1 . 1 45 45 LYS HA H 1 4.521 0.020 . 1 . . . . . 42 LYS HA . 51012 1 327 . 1 . 1 45 45 LYS HB2 H 1 1.755 0.020 . 2 . . . . . 42 LYS HB2 . 51012 1 328 . 1 . 1 45 45 LYS HB3 H 1 1.452 0.020 . 2 . . . . . 42 LYS HB3 . 51012 1 329 . 1 . 1 45 45 LYS HE2 H 1 3.105 0.020 . 2 . . . . . 42 LYS HE2 . 51012 1 330 . 1 . 1 45 45 LYS C C 13 173.670 0.400 . 1 . . . . . 42 LYS C . 51012 1 331 . 1 . 1 45 45 LYS CA C 13 55.618 0.400 . 1 . . . . . 42 LYS CA . 51012 1 332 . 1 . 1 45 45 LYS CB C 13 37.849 0.400 . 1 . . . . . 42 LYS CB . 51012 1 333 . 1 . 1 45 45 LYS N N 15 121.982 0.400 . 1 . . . . . 42 LYS N . 51012 1 334 . 1 . 1 46 46 GLN H H 1 8.853 0.020 . 1 . . . . . 43 GLN H . 51012 1 335 . 1 . 1 46 46 GLN HA H 1 5.351 0.020 . 1 . . . . . 43 GLN HA . 51012 1 336 . 1 . 1 46 46 GLN HB2 H 1 1.977 0.020 . 2 . . . . . 43 GLN HB2 . 51012 1 337 . 1 . 1 46 46 GLN C C 13 175.238 0.400 . 1 . . . . . 43 GLN C . 51012 1 338 . 1 . 1 46 46 GLN CA C 13 55.450 0.400 . 1 . . . . . 43 GLN CA . 51012 1 339 . 1 . 1 46 46 GLN CB C 13 29.917 0.400 . 1 . . . . . 43 GLN CB . 51012 1 340 . 1 . 1 46 46 GLN N N 15 128.884 0.400 . 1 . . . . . 43 GLN N . 51012 1 341 . 1 . 1 47 47 VAL H H 1 9.083 0.020 . 1 . . . . . 44 VAL H . 51012 1 342 . 1 . 1 47 47 VAL HA H 1 4.761 0.020 . 1 . . . . . 44 VAL HA . 51012 1 343 . 1 . 1 47 47 VAL HB H 1 2.087 0.020 . 1 . . . . . 44 VAL HB . 51012 1 344 . 1 . 1 47 47 VAL HG11 H 1 0.805 0.020 . 2 . . . . . 44 VAL HG11 . 51012 1 345 . 1 . 1 47 47 VAL HG12 H 1 0.805 0.020 . 2 . . . . . 44 VAL HG12 . 51012 1 346 . 1 . 1 47 47 VAL HG13 H 1 0.805 0.020 . 2 . . . . . 44 VAL HG13 . 51012 1 347 . 1 . 1 47 47 VAL C C 13 173.095 0.400 . 1 . . . . . 44 VAL C . 51012 1 348 . 1 . 1 47 47 VAL CA C 13 59.641 0.400 . 1 . . . . . 44 VAL CA . 51012 1 349 . 1 . 1 47 47 VAL CB C 13 36.092 0.400 . 1 . . . . . 44 VAL CB . 51012 1 350 . 1 . 1 47 47 VAL N N 15 121.720 0.400 . 1 . . . . . 44 VAL N . 51012 1 351 . 1 . 1 48 48 VAL H H 1 8.133 0.020 . 1 . . . . . 45 VAL H . 51012 1 352 . 1 . 1 48 48 VAL HA H 1 4.664 0.020 . 1 . . . . . 45 VAL HA . 51012 1 353 . 1 . 1 48 48 VAL HB H 1 1.908 0.020 . 1 . . . . . 45 VAL HB . 51012 1 354 . 1 . 1 48 48 VAL HG11 H 1 0.617 0.020 . 2 . . . . . 45 VAL HG11 . 51012 1 355 . 1 . 1 48 48 VAL HG12 H 1 0.617 0.020 . 2 . . . . . 45 VAL HG12 . 51012 1 356 . 1 . 1 48 48 VAL HG13 H 1 0.617 0.020 . 2 . . . . . 45 VAL HG13 . 51012 1 357 . 1 . 1 48 48 VAL C C 13 175.631 0.400 . 1 . . . . . 45 VAL C . 51012 1 358 . 1 . 1 48 48 VAL CA C 13 61.709 0.400 . 1 . . . . . 45 VAL CA . 51012 1 359 . 1 . 1 48 48 VAL CB C 13 32.440 0.400 . 1 . . . . . 45 VAL CB . 51012 1 360 . 1 . 1 48 48 VAL N N 15 122.193 0.400 . 1 . . . . . 45 VAL N . 51012 1 361 . 1 . 1 49 49 ILE H H 1 8.327 0.020 . 1 . . . . . 46 ILE H . 51012 1 362 . 1 . 1 49 49 ILE HA H 1 3.950 0.020 . 1 . . . . . 46 ILE HA . 51012 1 363 . 1 . 1 49 49 ILE HB H 1 1.426 0.020 . 1 . . . . . 46 ILE HB . 51012 1 364 . 1 . 1 49 49 ILE HG21 H 1 0.492 0.020 . 1 . . . . . 46 ILE HG21 . 51012 1 365 . 1 . 1 49 49 ILE HG22 H 1 0.492 0.020 . 1 . . . . . 46 ILE HG22 . 51012 1 366 . 1 . 1 49 49 ILE HG23 H 1 0.492 0.020 . 1 . . . . . 46 ILE HG23 . 51012 1 367 . 1 . 1 49 49 ILE C C 13 176.543 0.400 . 1 . . . . . 46 ILE C . 51012 1 368 . 1 . 1 49 49 ILE CA C 13 60.399 0.400 . 1 . . . . . 46 ILE CA . 51012 1 369 . 1 . 1 49 49 ILE CB C 13 39.719 0.400 . 1 . . . . . 46 ILE CB . 51012 1 370 . 1 . 1 49 49 ILE N N 15 125.858 0.400 . 1 . . . . . 46 ILE N . 51012 1 371 . 1 . 1 50 50 ASP H H 1 9.525 0.020 . 1 . . . . . 47 ASP H . 51012 1 372 . 1 . 1 50 50 ASP HA H 1 4.297 0.020 . 1 . . . . . 47 ASP HA . 51012 1 373 . 1 . 1 50 50 ASP HB2 H 1 2.874 0.020 . 2 . . . . . 47 ASP HB2 . 51012 1 374 . 1 . 1 50 50 ASP C C 13 176.173 0.400 . 1 . . . . . 47 ASP C . 51012 1 375 . 1 . 1 50 50 ASP CA C 13 55.319 0.400 . 1 . . . . . 47 ASP CA . 51012 1 376 . 1 . 1 50 50 ASP CB C 13 39.621 0.400 . 1 . . . . . 47 ASP CB . 51012 1 377 . 1 . 1 50 50 ASP N N 15 130.223 0.400 . 1 . . . . . 47 ASP N . 51012 1 378 . 1 . 1 51 51 GLY H H 1 8.286 0.020 . 1 . . . . . 48 GLY H . 51012 1 379 . 1 . 1 51 51 GLY HA2 H 1 4.163 0.020 . 2 . . . . . 48 GLY HA2 . 51012 1 380 . 1 . 1 51 51 GLY HA3 H 1 3.488 0.020 . 2 . . . . . 48 GLY HA3 . 51012 1 381 . 1 . 1 51 51 GLY C C 13 173.141 0.400 . 1 . . . . . 48 GLY C . 51012 1 382 . 1 . 1 51 51 GLY CA C 13 45.328 0.400 . 1 . . . . . 48 GLY CA . 51012 1 383 . 1 . 1 51 51 GLY N N 15 103.360 0.400 . 1 . . . . . 48 GLY N . 51012 1 384 . 1 . 1 52 52 GLU H H 1 7.716 0.020 . 1 . . . . . 49 GLU H . 51012 1 385 . 1 . 1 52 52 GLU HA H 1 4.645 0.020 . 1 . . . . . 49 GLU HA . 51012 1 386 . 1 . 1 52 52 GLU HB2 H 1 2.089 0.020 . 2 . . . . . 49 GLU HB2 . 51012 1 387 . 1 . 1 52 52 GLU HB3 H 1 1.845 0.020 . 2 . . . . . 49 GLU HB3 . 51012 1 388 . 1 . 1 52 52 GLU C C 13 175.564 0.400 . 1 . . . . . 49 GLU C . 51012 1 389 . 1 . 1 52 52 GLU CA C 13 54.709 0.400 . 1 . . . . . 49 GLU CA . 51012 1 390 . 1 . 1 52 52 GLU CB C 13 31.949 0.400 . 1 . . . . . 49 GLU CB . 51012 1 391 . 1 . 1 52 52 GLU N N 15 122.624 0.400 . 1 . . . . . 49 GLU N . 51012 1 392 . 1 . 1 53 53 THR H H 1 9.020 0.020 . 1 . . . . . 50 THR H . 51012 1 393 . 1 . 1 53 53 THR HA H 1 4.620 0.020 . 1 . . . . . 50 THR HA . 51012 1 394 . 1 . 1 53 53 THR HB H 1 4.124 0.020 . 1 . . . . . 50 THR HB . 51012 1 395 . 1 . 1 53 53 THR HG21 H 1 1.174 0.020 . 1 . . . . . 50 THR HG21 . 51012 1 396 . 1 . 1 53 53 THR HG22 H 1 1.174 0.020 . 1 . . . . . 50 THR HG22 . 51012 1 397 . 1 . 1 53 53 THR HG23 H 1 1.174 0.020 . 1 . . . . . 50 THR HG23 . 51012 1 398 . 1 . 1 53 53 THR C C 13 173.511 0.400 . 1 . . . . . 50 THR C . 51012 1 399 . 1 . 1 53 53 THR CA C 13 63.943 0.400 . 1 . . . . . 50 THR CA . 51012 1 400 . 1 . 1 53 53 THR CB C 13 68.316 0.400 . 1 . . . . . 50 THR CB . 51012 1 401 . 1 . 1 53 53 THR N N 15 125.689 0.400 . 1 . . . . . 50 THR N . 51012 1 402 . 1 . 1 54 54 CYS H H 1 9.383 0.020 . 1 . . . . . 51 CYS H . 51012 1 403 . 1 . 1 54 54 CYS HA H 1 5.199 0.020 . 1 . . . . . 51 CYS HA . 51012 1 404 . 1 . 1 54 54 CYS HB2 H 1 2.899 0.020 . 2 . . . . . 51 CYS HB2 . 51012 1 405 . 1 . 1 54 54 CYS C C 13 171.393 0.400 . 1 . . . . . 51 CYS C . 51012 1 406 . 1 . 1 54 54 CYS CA C 13 56.572 0.400 . 1 . . . . . 51 CYS CA . 51012 1 407 . 1 . 1 54 54 CYS CB C 13 31.386 0.400 . 1 . . . . . 51 CYS CB . 51012 1 408 . 1 . 1 54 54 CYS N N 15 125.002 0.400 . 1 . . . . . 51 CYS N . 51012 1 409 . 1 . 1 55 55 LEU H H 1 8.826 0.020 . 1 . . . . . 52 LEU H . 51012 1 410 . 1 . 1 55 55 LEU HA H 1 4.963 0.020 . 1 . . . . . 52 LEU HA . 51012 1 411 . 1 . 1 55 55 LEU HB2 H 1 1.372 0.020 . 2 . . . . . 52 LEU HB2 . 51012 1 412 . 1 . 1 55 55 LEU HD11 H 1 0.803 0.020 . 2 . . . . . 52 LEU HD11 . 51012 1 413 . 1 . 1 55 55 LEU HD12 H 1 0.803 0.020 . 2 . . . . . 52 LEU HD12 . 51012 1 414 . 1 . 1 55 55 LEU HD13 H 1 0.803 0.020 . 2 . . . . . 52 LEU HD13 . 51012 1 415 . 1 . 1 55 55 LEU C C 13 175.063 0.400 . 1 . . . . . 52 LEU C . 51012 1 416 . 1 . 1 55 55 LEU CA C 13 53.393 0.400 . 1 . . . . . 52 LEU CA . 51012 1 417 . 1 . 1 55 55 LEU CB C 13 44.011 0.400 . 1 . . . . . 52 LEU CB . 51012 1 418 . 1 . 1 55 55 LEU N N 15 122.852 0.400 . 1 . . . . . 52 LEU N . 51012 1 419 . 1 . 1 56 56 LEU H H 1 9.087 0.020 . 1 . . . . . 53 LEU H . 51012 1 420 . 1 . 1 56 56 LEU HA H 1 4.957 0.020 . 1 . . . . . 53 LEU HA . 51012 1 421 . 1 . 1 56 56 LEU HB2 H 1 1.988 0.020 . 2 . . . . . 53 LEU HB2 . 51012 1 422 . 1 . 1 56 56 LEU HD11 H 1 0.785 0.020 . 2 . . . . . 53 LEU HD11 . 51012 1 423 . 1 . 1 56 56 LEU HD12 H 1 0.785 0.020 . 2 . . . . . 53 LEU HD12 . 51012 1 424 . 1 . 1 56 56 LEU HD13 H 1 0.785 0.020 . 2 . . . . . 53 LEU HD13 . 51012 1 425 . 1 . 1 56 56 LEU C C 13 174.345 0.400 . 1 . . . . . 53 LEU C . 51012 1 426 . 1 . 1 56 56 LEU CA C 13 53.572 0.400 . 1 . . . . . 53 LEU CA . 51012 1 427 . 1 . 1 56 56 LEU CB C 13 41.890 0.400 . 1 . . . . . 53 LEU CB . 51012 1 428 . 1 . 1 56 56 LEU N N 15 123.919 0.400 . 1 . . . . . 53 LEU N . 51012 1 429 . 1 . 1 57 57 ASP H H 1 8.719 0.020 . 1 . . . . . 54 ASP H . 51012 1 430 . 1 . 1 57 57 ASP HA H 1 5.231 0.020 . 1 . . . . . 54 ASP HA . 51012 1 431 . 1 . 1 57 57 ASP HB2 H 1 2.904 0.020 . 2 . . . . . 54 ASP HB2 . 51012 1 432 . 1 . 1 57 57 ASP HB3 H 1 2.318 0.020 . 2 . . . . . 54 ASP HB3 . 51012 1 433 . 1 . 1 57 57 ASP C C 13 174.977 0.400 . 1 . . . . . 54 ASP C . 51012 1 434 . 1 . 1 57 57 ASP CA C 13 53.090 0.400 . 1 . . . . . 54 ASP CA . 51012 1 435 . 1 . 1 57 57 ASP CB C 13 42.517 0.400 . 1 . . . . . 54 ASP CB . 51012 1 436 . 1 . 1 57 57 ASP N N 15 125.626 0.400 . 1 . . . . . 54 ASP N . 51012 1 437 . 1 . 1 58 58 ILE H H 1 9.239 0.020 . 1 . . . . . 55 ILE H . 51012 1 438 . 1 . 1 58 58 ILE HA H 1 4.771 0.020 . 1 . . . . . 55 ILE HA . 51012 1 439 . 1 . 1 58 58 ILE HB H 1 1.787 0.020 . 1 . . . . . 55 ILE HB . 51012 1 440 . 1 . 1 58 58 ILE HD11 H 1 0.845 0.020 . 1 . . . . . 55 ILE HD11 . 51012 1 441 . 1 . 1 58 58 ILE HD12 H 1 0.845 0.020 . 1 . . . . . 55 ILE HD12 . 51012 1 442 . 1 . 1 58 58 ILE HD13 H 1 0.845 0.020 . 1 . . . . . 55 ILE HD13 . 51012 1 443 . 1 . 1 58 58 ILE C C 13 174.848 0.400 . 1 . . . . . 55 ILE C . 51012 1 444 . 1 . 1 58 58 ILE CA C 13 60.195 0.400 . 1 . . . . . 55 ILE CA . 51012 1 445 . 1 . 1 58 58 ILE CB C 13 41.488 0.400 . 1 . . . . . 55 ILE CB . 51012 1 446 . 1 . 1 58 58 ILE N N 15 123.984 0.400 . 1 . . . . . 55 ILE N . 51012 1 447 . 1 . 1 59 59 LEU H H 1 8.735 0.020 . 1 . . . . . 56 LEU H . 51012 1 448 . 1 . 1 59 59 LEU HA H 1 4.684 0.020 . 1 . . . . . 56 LEU HA . 51012 1 449 . 1 . 1 59 59 LEU HB2 H 1 1.637 0.020 . 2 . . . . . 56 LEU HB2 . 51012 1 450 . 1 . 1 59 59 LEU HD11 H 1 0.517 0.020 . 2 . . . . . 56 LEU HD11 . 51012 1 451 . 1 . 1 59 59 LEU HD12 H 1 0.517 0.020 . 2 . . . . . 56 LEU HD12 . 51012 1 452 . 1 . 1 59 59 LEU HD13 H 1 0.517 0.020 . 2 . . . . . 56 LEU HD13 . 51012 1 453 . 1 . 1 59 59 LEU C C 13 173.735 0.400 . 1 . . . . . 56 LEU C . 51012 1 454 . 1 . 1 59 59 LEU CA C 13 54.072 0.400 . 1 . . . . . 56 LEU CA . 51012 1 455 . 1 . 1 59 59 LEU CB C 13 43.022 0.400 . 1 . . . . . 56 LEU CB . 51012 1 456 . 1 . 1 59 59 LEU N N 15 127.828 0.400 . 1 . . . . . 56 LEU N . 51012 1 457 . 1 . 1 60 60 ASP H H 1 8.535 0.020 . 1 . . . . . 57 ASP H . 51012 1 458 . 1 . 1 60 60 ASP HA H 1 4.763 0.020 . 1 . . . . . 57 ASP HA . 51012 1 459 . 1 . 1 60 60 ASP HB2 H 1 3.255 0.020 . 2 . . . . . 57 ASP HB2 . 51012 1 460 . 1 . 1 60 60 ASP HB3 H 1 2.641 0.020 . 2 . . . . . 57 ASP HB3 . 51012 1 461 . 1 . 1 60 60 ASP C C 13 175.528 0.400 . 1 . . . . . 57 ASP C . 51012 1 462 . 1 . 1 60 60 ASP CA C 13 53.208 0.400 . 1 . . . . . 57 ASP CA . 51012 1 463 . 1 . 1 60 60 ASP CB C 13 41.435 0.400 . 1 . . . . . 57 ASP CB . 51012 1 464 . 1 . 1 60 60 ASP N N 15 129.217 0.400 . 1 . . . . . 57 ASP N . 51012 1 465 . 1 . 1 61 61 THR H H 1 6.825 0.020 . 1 . . . . . 58 THR H . 51012 1 466 . 1 . 1 61 61 THR HA H 1 4.532 0.020 . 1 . . . . . 58 THR HA . 51012 1 467 . 1 . 1 61 61 THR HB H 1 4.292 0.020 . 1 . . . . . 58 THR HB . 51012 1 468 . 1 . 1 61 61 THR HG21 H 1 1.121 0.020 . 1 . . . . . 58 THR HG21 . 51012 1 469 . 1 . 1 61 61 THR HG22 H 1 1.121 0.020 . 1 . . . . . 58 THR HG22 . 51012 1 470 . 1 . 1 61 61 THR HG23 H 1 1.121 0.020 . 1 . . . . . 58 THR HG23 . 51012 1 471 . 1 . 1 61 61 THR C C 13 173.466 0.400 . 1 . . . . . 58 THR C . 51012 1 472 . 1 . 1 61 61 THR CA C 13 61.686 0.400 . 1 . . . . . 58 THR CA . 51012 1 473 . 1 . 1 61 61 THR CB C 13 72.144 0.400 . 1 . . . . . 58 THR CB . 51012 1 474 . 1 . 1 61 61 THR N N 15 110.206 0.400 . 1 . . . . . 58 THR N . 51012 1 475 . 1 . 1 62 62 ALA H H 1 9.143 0.020 . 1 . . . . . 59 ALA H . 51012 1 476 . 1 . 1 62 62 ALA HA H 1 4.808 0.020 . 1 . . . . . 59 ALA HA . 51012 1 477 . 1 . 1 62 62 ALA HB1 H 1 1.343 0.020 . 1 . . . . . 59 ALA HB1 . 51012 1 478 . 1 . 1 62 62 ALA HB2 H 1 1.343 0.020 . 1 . . . . . 59 ALA HB2 . 51012 1 479 . 1 . 1 62 62 ALA HB3 H 1 1.343 0.020 . 1 . . . . . 59 ALA HB3 . 51012 1 480 . 1 . 1 62 62 ALA C C 13 177.850 0.400 . 1 . . . . . 59 ALA C . 51012 1 481 . 1 . 1 62 62 ALA CA C 13 51.749 0.400 . 1 . . . . . 59 ALA CA . 51012 1 482 . 1 . 1 62 62 ALA CB C 13 21.037 0.400 . 1 . . . . . 59 ALA CB . 51012 1 483 . 1 . 1 62 62 ALA N N 15 121.494 0.400 . 1 . . . . . 59 ALA N . 51012 1 484 . 1 . 1 63 63 GLY H H 1 8.198 0.020 . 1 . . . . . 60 GLY H . 51012 1 485 . 1 . 1 63 63 GLY HA2 H 1 4.098 0.020 . 2 . . . . . 60 GLY HA2 . 51012 1 486 . 1 . 1 63 63 GLY C C 13 174.407 0.400 . 1 . . . . . 60 GLY C . 51012 1 487 . 1 . 1 63 63 GLY CA C 13 45.884 0.400 . 1 . . . . . 60 GLY CA . 51012 1 488 . 1 . 1 63 63 GLY N N 15 107.328 0.400 . 1 . . . . . 60 GLY N . 51012 1 489 . 1 . 1 64 64 HIS H H 1 8.347 0.020 . 1 . . . . . 61 HIS H . 51012 1 490 . 1 . 1 64 64 HIS HA H 1 4.744 0.020 . 1 . . . . . 61 HIS HA . 51012 1 491 . 1 . 1 64 64 HIS HB2 H 1 3.241 0.020 . 2 . . . . . 61 HIS HB2 . 51012 1 492 . 1 . 1 64 64 HIS C C 13 176.581 0.400 . 1 . . . . . 61 HIS C . 51012 1 493 . 1 . 1 64 64 HIS CA C 13 56.477 0.400 . 1 . . . . . 61 HIS CA . 51012 1 494 . 1 . 1 64 64 HIS CB C 13 30.898 0.400 . 1 . . . . . 61 HIS CB . 51012 1 495 . 1 . 1 64 64 HIS N N 15 118.761 0.400 . 1 . . . . . 61 HIS N . 51012 1 496 . 1 . 1 65 65 GLU H H 1 8.735 0.020 . 1 . . . . . 62 GLU H . 51012 1 497 . 1 . 1 65 65 GLU HA H 1 4.238 0.020 . 1 . . . . . 62 GLU HA . 51012 1 498 . 1 . 1 65 65 GLU HB2 H 1 2.034 0.020 . 2 . . . . . 62 GLU HB2 . 51012 1 499 . 1 . 1 65 65 GLU C C 13 176.673 0.400 . 1 . . . . . 62 GLU C . 51012 1 500 . 1 . 1 65 65 GLU CA C 13 57.622 0.400 . 1 . . . . . 62 GLU CA . 51012 1 501 . 1 . 1 65 65 GLU CB C 13 30.081 0.400 . 1 . . . . . 62 GLU CB . 51012 1 502 . 1 . 1 65 65 GLU N N 15 121.399 0.400 . 1 . . . . . 62 GLU N . 51012 1 503 . 1 . 1 66 66 GLU H H 1 8.477 0.020 . 1 . . . . . 63 GLU H . 51012 1 504 . 1 . 1 66 66 GLU HA H 1 4.278 0.020 . 1 . . . . . 63 GLU HA . 51012 1 505 . 1 . 1 66 66 GLU HB2 H 1 1.970 0.020 . 2 . . . . . 63 GLU HB2 . 51012 1 506 . 1 . 1 66 66 GLU HG2 H 1 2.200 0.020 . 2 . . . . . 63 GLU HG2 . 51012 1 507 . 1 . 1 66 66 GLU C C 13 176.025 0.400 . 1 . . . . . 63 GLU C . 51012 1 508 . 1 . 1 66 66 GLU CA C 13 56.715 0.400 . 1 . . . . . 63 GLU CA . 51012 1 509 . 1 . 1 66 66 GLU CB C 13 30.162 0.400 . 1 . . . . . 63 GLU CB . 51012 1 510 . 1 . 1 66 66 GLU N N 15 120.316 0.400 . 1 . . . . . 63 GLU N . 51012 1 511 . 1 . 1 67 67 TYR H H 1 8.335 0.020 . 1 . . . . . 64 TYR H . 51012 1 512 . 1 . 1 67 67 TYR HA H 1 4.512 0.020 . 1 . . . . . 64 TYR HA . 51012 1 513 . 1 . 1 67 67 TYR HB2 H 1 3.020 0.020 . 2 . . . . . 64 TYR HB2 . 51012 1 514 . 1 . 1 67 67 TYR C C 13 175.656 0.400 . 1 . . . . . 64 TYR C . 51012 1 515 . 1 . 1 67 67 TYR CA C 13 58.264 0.400 . 1 . . . . . 64 TYR CA . 51012 1 516 . 1 . 1 67 67 TYR CB C 13 38.370 0.400 . 1 . . . . . 64 TYR CB . 51012 1 517 . 1 . 1 67 67 TYR N N 15 121.165 0.400 . 1 . . . . . 64 TYR N . 51012 1 518 . 1 . 1 68 68 SER H H 1 7.940 0.020 . 1 . . . . . 65 SER H . 51012 1 519 . 1 . 1 68 68 SER HA H 1 4.402 0.020 . 1 . . . . . 65 SER HA . 51012 1 520 . 1 . 1 68 68 SER HB2 H 1 4.014 0.020 . 2 . . . . . 65 SER HB2 . 51012 1 521 . 1 . 1 68 68 SER HB3 H 1 3.705 0.020 . 2 . . . . . 65 SER HB3 . 51012 1 522 . 1 . 1 68 68 SER C C 13 174.325 0.400 . 1 . . . . . 65 SER C . 51012 1 523 . 1 . 1 68 68 SER CA C 13 56.957 0.400 . 1 . . . . . 65 SER CA . 51012 1 524 . 1 . 1 68 68 SER CB C 13 64.196 0.400 . 1 . . . . . 65 SER CB . 51012 1 525 . 1 . 1 68 68 SER N N 15 119.709 0.400 . 1 . . . . . 65 SER N . 51012 1 526 . 1 . 1 69 69 ALA H H 1 8.771 0.020 . 1 . . . . . 66 ALA H . 51012 1 527 . 1 . 1 69 69 ALA HA H 1 4.173 0.020 . 1 . . . . . 66 ALA HA . 51012 1 528 . 1 . 1 69 69 ALA HB1 H 1 1.503 0.020 . 1 . . . . . 66 ALA HB1 . 51012 1 529 . 1 . 1 69 69 ALA HB2 H 1 1.503 0.020 . 1 . . . . . 66 ALA HB2 . 51012 1 530 . 1 . 1 69 69 ALA HB3 H 1 1.503 0.020 . 1 . . . . . 66 ALA HB3 . 51012 1 531 . 1 . 1 69 69 ALA C C 13 179.956 0.400 . 1 . . . . . 66 ALA C . 51012 1 532 . 1 . 1 69 69 ALA CA C 13 54.773 0.400 . 1 . . . . . 66 ALA CA . 51012 1 533 . 1 . 1 69 69 ALA CB C 13 18.018 0.400 . 1 . . . . . 66 ALA CB . 51012 1 534 . 1 . 1 69 69 ALA N N 15 129.071 0.400 . 1 . . . . . 66 ALA N . 51012 1 535 . 1 . 1 70 70 MET H H 1 8.236 0.020 . 1 . . . . . 67 MET H . 51012 1 536 . 1 . 1 70 70 MET HA H 1 4.308 0.020 . 1 . . . . . 67 MET HA . 51012 1 537 . 1 . 1 70 70 MET HB2 H 1 2.090 0.020 . 2 . . . . . 67 MET HB2 . 51012 1 538 . 1 . 1 70 70 MET HG2 H 1 2.550 0.020 . 2 . . . . . 67 MET HG2 . 51012 1 539 . 1 . 1 70 70 MET C C 13 177.486 0.400 . 1 . . . . . 67 MET C . 51012 1 540 . 1 . 1 70 70 MET CA C 13 57.722 0.400 . 1 . . . . . 67 MET CA . 51012 1 541 . 1 . 1 70 70 MET CB C 13 32.335 0.400 . 1 . . . . . 67 MET CB . 51012 1 542 . 1 . 1 70 70 MET N N 15 117.515 0.400 . 1 . . . . . 67 MET N . 51012 1 543 . 1 . 1 71 71 ARG H H 1 7.827 0.020 . 1 . . . . . 68 ARG H . 51012 1 544 . 1 . 1 71 71 ARG HA H 1 3.801 0.020 . 1 . . . . . 68 ARG HA . 51012 1 545 . 1 . 1 71 71 ARG HB2 H 1 1.934 0.020 . 2 . . . . . 68 ARG HB2 . 51012 1 546 . 1 . 1 71 71 ARG HG2 H 1 1.646 0.020 . 2 . . . . . 68 ARG HG2 . 51012 1 547 . 1 . 1 71 71 ARG HD2 H 1 3.281 0.020 . 2 . . . . . 68 ARG HD2 . 51012 1 548 . 1 . 1 71 71 ARG C C 13 177.860 0.400 . 1 . . . . . 68 ARG C . 51012 1 549 . 1 . 1 71 71 ARG CA C 13 58.860 0.400 . 1 . . . . . 68 ARG CA . 51012 1 550 . 1 . 1 71 71 ARG CB C 13 29.766 0.400 . 1 . . . . . 68 ARG CB . 51012 1 551 . 1 . 1 71 71 ARG N N 15 120.656 0.400 . 1 . . . . . 68 ARG N . 51012 1 552 . 1 . 1 72 72 ASP H H 1 8.159 0.020 . 1 . . . . . 69 ASP H . 51012 1 553 . 1 . 1 72 72 ASP HA H 1 4.331 0.020 . 1 . . . . . 69 ASP HA . 51012 1 554 . 1 . 1 72 72 ASP HB2 H 1 2.748 0.020 . 2 . . . . . 69 ASP HB2 . 51012 1 555 . 1 . 1 72 72 ASP C C 13 177.969 0.400 . 1 . . . . . 69 ASP C . 51012 1 556 . 1 . 1 72 72 ASP CA C 13 57.455 0.400 . 1 . . . . . 69 ASP CA . 51012 1 557 . 1 . 1 72 72 ASP CB C 13 40.939 0.400 . 1 . . . . . 69 ASP CB . 51012 1 558 . 1 . 1 72 72 ASP N N 15 118.698 0.400 . 1 . . . . . 69 ASP N . 51012 1 559 . 1 . 1 73 73 GLN H H 1 7.884 0.020 . 1 . . . . . 70 GLN H . 51012 1 560 . 1 . 1 73 73 GLN HA H 1 4.106 0.020 . 1 . . . . . 70 GLN HA . 51012 1 561 . 1 . 1 73 73 GLN HB2 H 1 2.201 0.020 . 2 . . . . . 70 GLN HB2 . 51012 1 562 . 1 . 1 73 73 GLN HG2 H 1 2.369 0.020 . 2 . . . . . 70 GLN HG2 . 51012 1 563 . 1 . 1 73 73 GLN C C 13 179.207 0.400 . 1 . . . . . 70 GLN C . 51012 1 564 . 1 . 1 73 73 GLN CA C 13 59.175 0.400 . 1 . . . . . 70 GLN CA . 51012 1 565 . 1 . 1 73 73 GLN CB C 13 28.234 0.400 . 1 . . . . . 70 GLN CB . 51012 1 566 . 1 . 1 73 73 GLN N N 15 117.705 0.400 . 1 . . . . . 70 GLN N . 51012 1 567 . 1 . 1 74 74 TYR H H 1 8.188 0.020 . 1 . . . . . 71 TYR H . 51012 1 568 . 1 . 1 74 74 TYR HA H 1 4.292 0.020 . 1 . . . . . 71 TYR HA . 51012 1 569 . 1 . 1 74 74 TYR HB2 H 1 3.154 0.020 . 2 . . . . . 71 TYR HB2 . 51012 1 570 . 1 . 1 74 74 TYR HB3 H 1 2.890 0.020 . 2 . . . . . 71 TYR HB3 . 51012 1 571 . 1 . 1 74 74 TYR C C 13 178.449 0.400 . 1 . . . . . 71 TYR C . 51012 1 572 . 1 . 1 74 74 TYR CA C 13 60.774 0.400 . 1 . . . . . 71 TYR CA . 51012 1 573 . 1 . 1 74 74 TYR CB C 13 37.814 0.400 . 1 . . . . . 71 TYR CB . 51012 1 574 . 1 . 1 74 74 TYR N N 15 119.451 0.400 . 1 . . . . . 71 TYR N . 51012 1 575 . 1 . 1 75 75 MET H H 1 8.436 0.020 . 1 . . . . . 72 MET H . 51012 1 576 . 1 . 1 75 75 MET HA H 1 4.494 0.020 . 1 . . . . . 72 MET HA . 51012 1 577 . 1 . 1 75 75 MET HB2 H 1 2.415 0.020 . 2 . . . . . 72 MET HB2 . 51012 1 578 . 1 . 1 75 75 MET HG2 H 1 2.739 0.020 . 2 . . . . . 72 MET HG2 . 51012 1 579 . 1 . 1 75 75 MET CA C 13 58.431 0.400 . 1 . . . . . 72 MET CA . 51012 1 580 . 1 . 1 75 75 MET CB C 13 31.935 0.400 . 1 . . . . . 72 MET CB . 51012 1 581 . 1 . 1 75 75 MET N N 15 118.948 0.400 . 1 . . . . . 72 MET N . 51012 1 582 . 1 . 1 76 76 ARG H H 1 7.981 0.020 . 1 . . . . . 73 ARG H . 51012 1 583 . 1 . 1 76 76 ARG HA H 1 4.005 0.020 . 1 . . . . . 73 ARG HA . 51012 1 584 . 1 . 1 76 76 ARG HB2 H 1 1.975 0.020 . 2 . . . . . 73 ARG HB2 . 51012 1 585 . 1 . 1 76 76 ARG HG2 H 1 1.858 0.020 . 2 . . . . . 73 ARG HG2 . 51012 1 586 . 1 . 1 76 76 ARG HD2 H 1 3.281 0.020 . 2 . . . . . 73 ARG HD2 . 51012 1 587 . 1 . 1 76 76 ARG C C 13 177.884 0.400 . 1 . . . . . 73 ARG C . 51012 1 588 . 1 . 1 76 76 ARG CA C 13 59.628 0.400 . 1 . . . . . 73 ARG CA . 51012 1 589 . 1 . 1 76 76 ARG CB C 13 30.600 0.400 . 1 . . . . . 73 ARG CB . 51012 1 590 . 1 . 1 76 76 ARG N N 15 115.858 0.400 . 1 . . . . . 73 ARG N . 51012 1 591 . 1 . 1 77 77 THR H H 1 7.893 0.020 . 1 . . . . . 74 THR H . 51012 1 592 . 1 . 1 77 77 THR HA H 1 4.319 0.020 . 1 . . . . . 74 THR HA . 51012 1 593 . 1 . 1 77 77 THR HG21 H 1 1.248 0.020 . 1 . . . . . 74 THR HG21 . 51012 1 594 . 1 . 1 77 77 THR HG22 H 1 1.248 0.020 . 1 . . . . . 74 THR HG22 . 51012 1 595 . 1 . 1 77 77 THR HG23 H 1 1.248 0.020 . 1 . . . . . 74 THR HG23 . 51012 1 596 . 1 . 1 77 77 THR C C 13 175.614 0.400 . 1 . . . . . 74 THR C . 51012 1 597 . 1 . 1 77 77 THR CA C 13 62.562 0.400 . 1 . . . . . 74 THR CA . 51012 1 598 . 1 . 1 77 77 THR CB C 13 70.152 0.400 . 1 . . . . . 74 THR CB . 51012 1 599 . 1 . 1 77 77 THR N N 15 107.985 0.400 . 1 . . . . . 74 THR N . 51012 1 600 . 1 . 1 78 78 GLY H H 1 7.962 0.020 . 1 . . . . . 75 GLY H . 51012 1 601 . 1 . 1 78 78 GLY HA2 H 1 3.497 0.020 . 2 . . . . . 75 GLY HA2 . 51012 1 602 . 1 . 1 78 78 GLY C C 13 172.667 0.400 . 1 . . . . . 75 GLY C . 51012 1 603 . 1 . 1 78 78 GLY CA C 13 46.263 0.400 . 1 . . . . . 75 GLY CA . 51012 1 604 . 1 . 1 78 78 GLY N N 15 110.653 0.400 . 1 . . . . . 75 GLY N . 51012 1 605 . 1 . 1 79 79 GLU H H 1 8.908 0.020 . 1 . . . . . 76 GLU H . 51012 1 606 . 1 . 1 79 79 GLU HA H 1 4.517 0.020 . 1 . . . . . 76 GLU HA . 51012 1 607 . 1 . 1 79 79 GLU HB2 H 1 2.402 0.020 . 2 . . . . . 76 GLU HB2 . 51012 1 608 . 1 . 1 79 79 GLU C C 13 176.521 0.400 . 1 . . . . . 76 GLU C . 51012 1 609 . 1 . 1 79 79 GLU CA C 13 56.807 0.400 . 1 . . . . . 76 GLU CA . 51012 1 610 . 1 . 1 79 79 GLU CB C 13 32.252 0.400 . 1 . . . . . 76 GLU CB . 51012 1 611 . 1 . 1 79 79 GLU N N 15 121.888 0.400 . 1 . . . . . 76 GLU N . 51012 1 612 . 1 . 1 80 80 GLY H H 1 7.214 0.020 . 1 . . . . . 77 GLY H . 51012 1 613 . 1 . 1 80 80 GLY HA2 H 1 4.979 0.020 . 2 . . . . . 77 GLY HA2 . 51012 1 614 . 1 . 1 80 80 GLY C C 13 170.664 0.400 . 1 . . . . . 77 GLY C . 51012 1 615 . 1 . 1 80 80 GLY CA C 13 45.586 0.400 . 1 . . . . . 77 GLY CA . 51012 1 616 . 1 . 1 80 80 GLY N N 15 100.940 0.400 . 1 . . . . . 77 GLY N . 51012 1 617 . 1 . 1 81 81 PHE H H 1 8.195 0.020 . 1 . . . . . 78 PHE H . 51012 1 618 . 1 . 1 81 81 PHE HA H 1 5.469 0.020 . 1 . . . . . 78 PHE HA . 51012 1 619 . 1 . 1 81 81 PHE HB2 H 1 2.779 0.020 . 2 . . . . . 78 PHE HB2 . 51012 1 620 . 1 . 1 81 81 PHE C C 13 173.630 0.400 . 1 . . . . . 78 PHE C . 51012 1 621 . 1 . 1 81 81 PHE CA C 13 56.799 0.400 . 1 . . . . . 78 PHE CA . 51012 1 622 . 1 . 1 81 81 PHE CB C 13 42.997 0.400 . 1 . . . . . 78 PHE CB . 51012 1 623 . 1 . 1 81 81 PHE N N 15 121.336 0.400 . 1 . . . . . 78 PHE N . 51012 1 624 . 1 . 1 82 82 LEU H H 1 9.240 0.020 . 1 . . . . . 79 LEU H . 51012 1 625 . 1 . 1 82 82 LEU HA H 1 4.737 0.020 . 1 . . . . . 79 LEU HA . 51012 1 626 . 1 . 1 82 82 LEU HB2 H 1 1.729 0.020 . 2 . . . . . 79 LEU HB2 . 51012 1 627 . 1 . 1 82 82 LEU HB3 H 1 1.206 0.020 . 2 . . . . . 79 LEU HB3 . 51012 1 628 . 1 . 1 82 82 LEU HD11 H 1 0.160 0.020 . 2 . . . . . 79 LEU HD11 . 51012 1 629 . 1 . 1 82 82 LEU HD12 H 1 0.160 0.020 . 2 . . . . . 79 LEU HD12 . 51012 1 630 . 1 . 1 82 82 LEU HD13 H 1 0.160 0.020 . 2 . . . . . 79 LEU HD13 . 51012 1 631 . 1 . 1 82 82 LEU C C 13 174.734 0.400 . 1 . . . . . 79 LEU C . 51012 1 632 . 1 . 1 82 82 LEU CA C 13 53.912 0.400 . 1 . . . . . 79 LEU CA . 51012 1 633 . 1 . 1 82 82 LEU CB C 13 43.232 0.400 . 1 . . . . . 79 LEU CB . 51012 1 634 . 1 . 1 82 82 LEU N N 15 126.745 0.400 . 1 . . . . . 79 LEU N . 51012 1 635 . 1 . 1 83 83 CYS H H 1 8.769 0.020 . 1 . . . . . 80 CYS H . 51012 1 636 . 1 . 1 83 83 CYS HA H 1 4.768 0.020 . 1 . . . . . 80 CYS HA . 51012 1 637 . 1 . 1 83 83 CYS HB2 H 1 3.017 0.020 . 2 . . . . . 80 CYS HB2 . 51012 1 638 . 1 . 1 83 83 CYS HB3 H 1 2.699 0.020 . 2 . . . . . 80 CYS HB3 . 51012 1 639 . 1 . 1 83 83 CYS C C 13 172.777 0.400 . 1 . . . . . 80 CYS C . 51012 1 640 . 1 . 1 83 83 CYS CA C 13 57.760 0.400 . 1 . . . . . 80 CYS CA . 51012 1 641 . 1 . 1 83 83 CYS CB C 13 27.775 0.400 . 1 . . . . . 80 CYS CB . 51012 1 642 . 1 . 1 83 83 CYS N N 15 124.666 0.400 . 1 . . . . . 80 CYS N . 51012 1 643 . 1 . 1 84 84 VAL H H 1 8.988 0.020 . 1 . . . . . 81 VAL H . 51012 1 644 . 1 . 1 84 84 VAL HA H 1 5.009 0.020 . 1 . . . . . 81 VAL HA . 51012 1 645 . 1 . 1 84 84 VAL HB H 1 1.847 0.020 . 1 . . . . . 81 VAL HB . 51012 1 646 . 1 . 1 84 84 VAL HG11 H 1 0.627 0.020 . 2 . . . . . 81 VAL HG11 . 51012 1 647 . 1 . 1 84 84 VAL HG12 H 1 0.627 0.020 . 2 . . . . . 81 VAL HG12 . 51012 1 648 . 1 . 1 84 84 VAL HG13 H 1 0.627 0.020 . 2 . . . . . 81 VAL HG13 . 51012 1 649 . 1 . 1 84 84 VAL C C 13 174.986 0.400 . 1 . . . . . 81 VAL C . 51012 1 650 . 1 . 1 84 84 VAL CA C 13 61.387 0.400 . 1 . . . . . 81 VAL CA . 51012 1 651 . 1 . 1 84 84 VAL CB C 13 33.409 0.400 . 1 . . . . . 81 VAL CB . 51012 1 652 . 1 . 1 84 84 VAL N N 15 126.274 0.400 . 1 . . . . . 81 VAL N . 51012 1 653 . 1 . 1 85 85 PHE H H 1 9.312 0.020 . 1 . . . . . 82 PHE H . 51012 1 654 . 1 . 1 85 85 PHE HA H 1 5.039 0.020 . 1 . . . . . 82 PHE HA . 51012 1 655 . 1 . 1 85 85 PHE HB2 H 1 3.728 0.020 . 2 . . . . . 82 PHE HB2 . 51012 1 656 . 1 . 1 85 85 PHE C C 13 171.169 0.400 . 1 . . . . . 82 PHE C . 51012 1 657 . 1 . 1 85 85 PHE CA C 13 55.284 0.400 . 1 . . . . . 82 PHE CA . 51012 1 658 . 1 . 1 85 85 PHE CB C 13 40.785 0.400 . 1 . . . . . 82 PHE CB . 51012 1 659 . 1 . 1 85 85 PHE N N 15 123.658 0.400 . 1 . . . . . 82 PHE N . 51012 1 660 . 1 . 1 86 86 ALA H H 1 8.799 0.020 . 1 . . . . . 83 ALA H . 51012 1 661 . 1 . 1 86 86 ALA HA H 1 5.089 0.020 . 1 . . . . . 83 ALA HA . 51012 1 662 . 1 . 1 86 86 ALA HB1 H 1 1.520 0.020 . 1 . . . . . 83 ALA HB1 . 51012 1 663 . 1 . 1 86 86 ALA HB2 H 1 1.520 0.020 . 1 . . . . . 83 ALA HB2 . 51012 1 664 . 1 . 1 86 86 ALA HB3 H 1 1.520 0.020 . 1 . . . . . 83 ALA HB3 . 51012 1 665 . 1 . 1 86 86 ALA C C 13 179.308 0.400 . 1 . . . . . 83 ALA C . 51012 1 666 . 1 . 1 86 86 ALA CA C 13 49.848 0.400 . 1 . . . . . 83 ALA CA . 51012 1 667 . 1 . 1 86 86 ALA CB C 13 21.754 0.400 . 1 . . . . . 83 ALA CB . 51012 1 668 . 1 . 1 86 86 ALA N N 15 121.476 0.400 . 1 . . . . . 83 ALA N . 51012 1 669 . 1 . 1 87 87 ILE H H 1 8.520 0.020 . 1 . . . . . 84 ILE H . 51012 1 670 . 1 . 1 87 87 ILE HA H 1 4.068 0.020 . 1 . . . . . 84 ILE HA . 51012 1 671 . 1 . 1 87 87 ILE HB H 1 2.380 0.020 . 1 . . . . . 84 ILE HB . 51012 1 672 . 1 . 1 87 87 ILE HD11 H 1 0.898 0.020 . 1 . . . . . 84 ILE HD11 . 51012 1 673 . 1 . 1 87 87 ILE HD12 H 1 0.898 0.020 . 1 . . . . . 84 ILE HD12 . 51012 1 674 . 1 . 1 87 87 ILE HD13 H 1 0.898 0.020 . 1 . . . . . 84 ILE HD13 . 51012 1 675 . 1 . 1 87 87 ILE C C 13 174.094 0.400 . 1 . . . . . 84 ILE C . 51012 1 676 . 1 . 1 87 87 ILE CA C 13 63.372 0.400 . 1 . . . . . 84 ILE CA . 51012 1 677 . 1 . 1 87 87 ILE CB C 13 38.415 0.400 . 1 . . . . . 84 ILE CB . 51012 1 678 . 1 . 1 87 87 ILE N N 15 113.603 0.400 . 1 . . . . . 84 ILE N . 51012 1 679 . 1 . 1 88 88 ASN H H 1 7.909 0.020 . 1 . . . . . 85 ASN H . 51012 1 680 . 1 . 1 88 88 ASN HA H 1 5.061 0.020 . 1 . . . . . 85 ASN HA . 51012 1 681 . 1 . 1 88 88 ASN HB2 H 1 3.347 0.020 . 2 . . . . . 85 ASN HB2 . 51012 1 682 . 1 . 1 88 88 ASN C C 13 174.675 0.400 . 1 . . . . . 85 ASN C . 51012 1 683 . 1 . 1 88 88 ASN CA C 13 52.135 0.400 . 1 . . . . . 85 ASN CA . 51012 1 684 . 1 . 1 88 88 ASN CB C 13 37.994 0.400 . 1 . . . . . 85 ASN CB . 51012 1 685 . 1 . 1 88 88 ASN N N 15 116.944 0.400 . 1 . . . . . 85 ASN N . 51012 1 686 . 1 . 1 89 89 ASN H H 1 7.903 0.020 . 1 . . . . . 86 ASN H . 51012 1 687 . 1 . 1 89 89 ASN CA C 13 52.161 0.400 . 1 . . . . . 86 ASN CA . 51012 1 688 . 1 . 1 89 89 ASN CB C 13 39.552 0.400 . 1 . . . . . 86 ASN CB . 51012 1 689 . 1 . 1 89 89 ASN N N 15 119.226 0.400 . 1 . . . . . 86 ASN N . 51012 1 690 . 1 . 1 90 90 THR HA H 1 4.191 0.020 . 1 . . . . . 87 THR HA . 51012 1 691 . 1 . 1 90 90 THR HB H 1 3.824 0.020 . 1 . . . . . 87 THR HB . 51012 1 692 . 1 . 1 90 90 THR HG21 H 1 1.325 0.020 . 1 . . . . . 87 THR HG21 . 51012 1 693 . 1 . 1 90 90 THR HG22 H 1 1.325 0.020 . 1 . . . . . 87 THR HG22 . 51012 1 694 . 1 . 1 90 90 THR HG23 H 1 1.325 0.020 . 1 . . . . . 87 THR HG23 . 51012 1 695 . 1 . 1 90 90 THR C C 13 176.107 0.400 . 1 . . . . . 87 THR C . 51012 1 696 . 1 . 1 90 90 THR CA C 13 66.813 0.400 . 1 . . . . . 87 THR CA . 51012 1 697 . 1 . 1 90 90 THR CB C 13 67.949 0.400 . 1 . . . . . 87 THR CB . 51012 1 698 . 1 . 1 91 91 LYS H H 1 8.459 0.020 . 1 . . . . . 88 LYS H . 51012 1 699 . 1 . 1 91 91 LYS HA H 1 4.232 0.020 . 1 . . . . . 88 LYS HA . 51012 1 700 . 1 . 1 91 91 LYS HB2 H 1 2.036 0.020 . 2 . . . . . 88 LYS HB2 . 51012 1 701 . 1 . 1 91 91 LYS HG2 H 1 1.577 0.020 . 2 . . . . . 88 LYS HG2 . 51012 1 702 . 1 . 1 91 91 LYS C C 13 178.101 0.400 . 1 . . . . . 88 LYS C . 51012 1 703 . 1 . 1 91 91 LYS CA C 13 59.516 0.400 . 1 . . . . . 88 LYS CA . 51012 1 704 . 1 . 1 91 91 LYS CB C 13 31.314 0.400 . 1 . . . . . 88 LYS CB . 51012 1 705 . 1 . 1 91 91 LYS N N 15 124.134 0.400 . 1 . . . . . 88 LYS N . 51012 1 706 . 1 . 1 92 92 SER H H 1 8.099 0.020 . 1 . . . . . 89 SER H . 51012 1 707 . 1 . 1 92 92 SER HA H 1 4.518 0.020 . 1 . . . . . 89 SER HA . 51012 1 708 . 1 . 1 92 92 SER HB2 H 1 4.211 0.020 . 2 . . . . . 89 SER HB2 . 51012 1 709 . 1 . 1 92 92 SER C C 13 175.752 0.400 . 1 . . . . . 89 SER C . 51012 1 710 . 1 . 1 92 92 SER CB C 13 63.669 0.400 . 1 . . . . . 89 SER CB . 51012 1 711 . 1 . 1 92 92 SER N N 15 114.358 0.400 . 1 . . . . . 89 SER N . 51012 1 712 . 1 . 1 93 93 PHE H H 1 7.439 0.020 . 1 . . . . . 90 PHE H . 51012 1 713 . 1 . 1 93 93 PHE HA H 1 4.089 0.020 . 1 . . . . . 90 PHE HA . 51012 1 714 . 1 . 1 93 93 PHE HB2 H 1 3.323 0.020 . 2 . . . . . 90 PHE HB2 . 51012 1 715 . 1 . 1 93 93 PHE C C 13 177.272 0.400 . 1 . . . . . 90 PHE C . 51012 1 716 . 1 . 1 93 93 PHE CA C 13 59.880 0.400 . 1 . . . . . 90 PHE CA . 51012 1 717 . 1 . 1 93 93 PHE CB C 13 40.155 0.400 . 1 . . . . . 90 PHE CB . 51012 1 718 . 1 . 1 93 93 PHE N N 15 124.662 0.400 . 1 . . . . . 90 PHE N . 51012 1 719 . 1 . 1 94 94 GLU H H 1 8.484 0.020 . 1 . . . . . 91 GLU H . 51012 1 720 . 1 . 1 94 94 GLU HA H 1 3.830 0.020 . 1 . . . . . 91 GLU HA . 51012 1 721 . 1 . 1 94 94 GLU HG2 H 1 2.488 0.020 . 2 . . . . . 91 GLU HG2 . 51012 1 722 . 1 . 1 94 94 GLU C C 13 179.550 0.400 . 1 . . . . . 91 GLU C . 51012 1 723 . 1 . 1 94 94 GLU CA C 13 59.178 0.400 . 1 . . . . . 91 GLU CA . 51012 1 724 . 1 . 1 94 94 GLU CB C 13 29.165 0.400 . 1 . . . . . 91 GLU CB . 51012 1 725 . 1 . 1 94 94 GLU N N 15 121.815 0.400 . 1 . . . . . 91 GLU N . 51012 1 726 . 1 . 1 95 95 ASP H H 1 8.508 0.020 . 1 . . . . . 92 ASP H . 51012 1 727 . 1 . 1 95 95 ASP HA H 1 4.597 0.020 . 1 . . . . . 92 ASP HA . 51012 1 728 . 1 . 1 95 95 ASP HB2 H 1 2.969 0.020 . 2 . . . . . 92 ASP HB2 . 51012 1 729 . 1 . 1 95 95 ASP C C 13 177.725 0.400 . 1 . . . . . 92 ASP C . 51012 1 730 . 1 . 1 95 95 ASP CA C 13 56.139 0.400 . 1 . . . . . 92 ASP CA . 51012 1 731 . 1 . 1 95 95 ASP CB C 13 41.320 0.400 . 1 . . . . . 92 ASP CB . 51012 1 732 . 1 . 1 95 95 ASP N N 15 116.907 0.400 . 1 . . . . . 92 ASP N . 51012 1 733 . 1 . 1 96 96 ILE H H 1 7.626 0.020 . 1 . . . . . 93 ILE H . 51012 1 734 . 1 . 1 96 96 ILE HA H 1 3.979 0.020 . 1 . . . . . 93 ILE HA . 51012 1 735 . 1 . 1 96 96 ILE HD11 H 1 0.955 0.020 . 1 . . . . . 93 ILE HD11 . 51012 1 736 . 1 . 1 96 96 ILE HD12 H 1 0.955 0.020 . 1 . . . . . 93 ILE HD12 . 51012 1 737 . 1 . 1 96 96 ILE HD13 H 1 0.955 0.020 . 1 . . . . . 93 ILE HD13 . 51012 1 738 . 1 . 1 96 96 ILE C C 13 177.431 0.400 . 1 . . . . . 93 ILE C . 51012 1 739 . 1 . 1 96 96 ILE CA C 13 62.659 0.400 . 1 . . . . . 93 ILE CA . 51012 1 740 . 1 . 1 96 96 ILE CB C 13 34.396 0.400 . 1 . . . . . 93 ILE CB . 51012 1 741 . 1 . 1 96 96 ILE N N 15 120.728 0.400 . 1 . . . . . 93 ILE N . 51012 1 742 . 1 . 1 97 97 HIS H H 1 7.756 0.020 . 1 . . . . . 94 HIS H . 51012 1 743 . 1 . 1 97 97 HIS HA H 1 4.258 0.020 . 1 . . . . . 94 HIS HA . 51012 1 744 . 1 . 1 97 97 HIS HB2 H 1 3.207 0.020 . 2 . . . . . 94 HIS HB2 . 51012 1 745 . 1 . 1 97 97 HIS HB3 H 1 2.974 0.020 . 2 . . . . . 94 HIS HB3 . 51012 1 746 . 1 . 1 97 97 HIS C C 13 177.058 0.400 . 1 . . . . . 94 HIS C . 51012 1 747 . 1 . 1 97 97 HIS CA C 13 59.979 0.400 . 1 . . . . . 94 HIS CA . 51012 1 748 . 1 . 1 97 97 HIS CB C 13 30.607 0.400 . 1 . . . . . 94 HIS CB . 51012 1 749 . 1 . 1 97 97 HIS N N 15 116.889 0.400 . 1 . . . . . 94 HIS N . 51012 1 750 . 1 . 1 98 98 HIS H H 1 7.256 0.020 . 1 . . . . . 95 HIS H . 51012 1 751 . 1 . 1 98 98 HIS HA H 1 4.268 0.020 . 1 . . . . . 95 HIS HA . 51012 1 752 . 1 . 1 98 98 HIS HB2 H 1 3.015 0.020 . 2 . . . . . 95 HIS HB2 . 51012 1 753 . 1 . 1 98 98 HIS C C 13 178.242 0.400 . 1 . . . . . 95 HIS C . 51012 1 754 . 1 . 1 98 98 HIS CA C 13 58.628 0.400 . 1 . . . . . 95 HIS CA . 51012 1 755 . 1 . 1 98 98 HIS CB C 13 29.306 0.400 . 1 . . . . . 95 HIS CB . 51012 1 756 . 1 . 1 98 98 HIS N N 15 117.159 0.400 . 1 . . . . . 95 HIS N . 51012 1 757 . 1 . 1 99 99 TYR H H 1 7.668 0.020 . 1 . . . . . 96 TYR H . 51012 1 758 . 1 . 1 99 99 TYR HA H 1 3.995 0.020 . 1 . . . . . 96 TYR HA . 51012 1 759 . 1 . 1 99 99 TYR HB2 H 1 2.904 0.020 . 2 . . . . . 96 TYR HB2 . 51012 1 760 . 1 . 1 99 99 TYR C C 13 177.708 0.400 . 1 . . . . . 96 TYR C . 51012 1 761 . 1 . 1 99 99 TYR CA C 13 63.138 0.400 . 1 . . . . . 96 TYR CA . 51012 1 762 . 1 . 1 99 99 TYR CB C 13 37.867 0.400 . 1 . . . . . 96 TYR CB . 51012 1 763 . 1 . 1 99 99 TYR N N 15 118.661 0.400 . 1 . . . . . 96 TYR N . 51012 1 764 . 1 . 1 100 100 ARG H H 1 8.510 0.020 . 1 . . . . . 97 ARG H . 51012 1 765 . 1 . 1 100 100 ARG C C 13 177.509 0.400 . 1 . . . . . 97 ARG C . 51012 1 766 . 1 . 1 100 100 ARG CA C 13 60.002 0.400 . 1 . . . . . 97 ARG CA . 51012 1 767 . 1 . 1 100 100 ARG CB C 13 28.847 0.400 . 1 . . . . . 97 ARG CB . 51012 1 768 . 1 . 1 100 100 ARG N N 15 118.792 0.400 . 1 . . . . . 97 ARG N . 51012 1 769 . 1 . 1 101 101 GLU H H 1 7.973 0.020 . 1 . . . . . 98 GLU H . 51012 1 770 . 1 . 1 101 101 GLU HA H 1 3.795 0.020 . 1 . . . . . 98 GLU HA . 51012 1 771 . 1 . 1 101 101 GLU C C 13 178.882 0.400 . 1 . . . . . 98 GLU C . 51012 1 772 . 1 . 1 101 101 GLU CA C 13 59.153 0.400 . 1 . . . . . 98 GLU CA . 51012 1 773 . 1 . 1 101 101 GLU N N 15 117.635 0.400 . 1 . . . . . 98 GLU N . 51012 1 774 . 1 . 1 102 102 GLN H H 1 7.810 0.020 . 1 . . . . . 99 GLN H . 51012 1 775 . 1 . 1 102 102 GLN HA H 1 3.876 0.020 . 1 . . . . . 99 GLN HA . 51012 1 776 . 1 . 1 102 102 GLN HB2 H 1 2.019 0.020 . 2 . . . . . 99 GLN HB2 . 51012 1 777 . 1 . 1 102 102 GLN C C 13 177.850 0.400 . 1 . . . . . 99 GLN C . 51012 1 778 . 1 . 1 102 102 GLN CA C 13 58.966 0.400 . 1 . . . . . 99 GLN CA . 51012 1 779 . 1 . 1 102 102 GLN CB C 13 28.601 0.400 . 1 . . . . . 99 GLN CB . 51012 1 780 . 1 . 1 102 102 GLN N N 15 119.407 0.400 . 1 . . . . . 99 GLN N . 51012 1 781 . 1 . 1 103 103 ILE H H 1 7.804 0.020 . 1 . . . . . 100 ILE H . 51012 1 782 . 1 . 1 103 103 ILE HA H 1 3.206 0.020 . 1 . . . . . 100 ILE HA . 51012 1 783 . 1 . 1 103 103 ILE HB H 1 1.395 0.020 . 1 . . . . . 100 ILE HB . 51012 1 784 . 1 . 1 103 103 ILE HD11 H 1 -0.066 0.020 . 1 . . . . . 100 ILE HD11 . 51012 1 785 . 1 . 1 103 103 ILE HD12 H 1 -0.066 0.020 . 1 . . . . . 100 ILE HD12 . 51012 1 786 . 1 . 1 103 103 ILE HD13 H 1 -0.066 0.020 . 1 . . . . . 100 ILE HD13 . 51012 1 787 . 1 . 1 103 103 ILE C C 13 177.172 0.400 . 1 . . . . . 100 ILE C . 51012 1 788 . 1 . 1 103 103 ILE CA C 13 65.393 0.400 . 1 . . . . . 100 ILE CA . 51012 1 789 . 1 . 1 103 103 ILE CB C 13 37.904 0.400 . 1 . . . . . 100 ILE CB . 51012 1 790 . 1 . 1 103 103 ILE N N 15 119.924 0.400 . 1 . . . . . 100 ILE N . 51012 1 791 . 1 . 1 104 104 LYS H H 1 7.844 0.020 . 1 . . . . . 101 LYS H . 51012 1 792 . 1 . 1 104 104 LYS HA H 1 3.933 0.020 . 1 . . . . . 101 LYS HA . 51012 1 793 . 1 . 1 104 104 LYS HB2 H 1 1.748 0.020 . 2 . . . . . 101 LYS HB2 . 51012 1 794 . 1 . 1 104 104 LYS HG2 H 1 1.460 0.020 . 2 . . . . . 101 LYS HG2 . 51012 1 795 . 1 . 1 104 104 LYS C C 13 179.328 0.400 . 1 . . . . . 101 LYS C . 51012 1 796 . 1 . 1 104 104 LYS CA C 13 59.757 0.400 . 1 . . . . . 101 LYS CA . 51012 1 797 . 1 . 1 104 104 LYS CB C 13 32.176 0.400 . 1 . . . . . 101 LYS CB . 51012 1 798 . 1 . 1 104 104 LYS N N 15 117.481 0.400 . 1 . . . . . 101 LYS N . 51012 1 799 . 1 . 1 105 105 ARG H H 1 7.764 0.020 . 1 . . . . . 102 ARG H . 51012 1 800 . 1 . 1 105 105 ARG HA H 1 4.103 0.020 . 1 . . . . . 102 ARG HA . 51012 1 801 . 1 . 1 105 105 ARG HB2 H 1 1.923 0.020 . 2 . . . . . 102 ARG HB2 . 51012 1 802 . 1 . 1 105 105 ARG HD2 H 1 3.199 0.020 . 2 . . . . . 102 ARG HD2 . 51012 1 803 . 1 . 1 105 105 ARG C C 13 179.400 0.400 . 1 . . . . . 102 ARG C . 51012 1 804 . 1 . 1 105 105 ARG CA C 13 58.993 0.400 . 1 . . . . . 102 ARG CA . 51012 1 805 . 1 . 1 105 105 ARG CB C 13 30.090 0.400 . 1 . . . . . 102 ARG CB . 51012 1 806 . 1 . 1 105 105 ARG N N 15 117.656 0.400 . 1 . . . . . 102 ARG N . 51012 1 807 . 1 . 1 106 106 VAL H H 1 8.066 0.020 . 1 . . . . . 103 VAL H . 51012 1 808 . 1 . 1 106 106 VAL HA H 1 4.544 0.020 . 1 . . . . . 103 VAL HA . 51012 1 809 . 1 . 1 106 106 VAL HB H 1 2.096 0.020 . 1 . . . . . 103 VAL HB . 51012 1 810 . 1 . 1 106 106 VAL C C 13 177.725 0.400 . 1 . . . . . 103 VAL C . 51012 1 811 . 1 . 1 106 106 VAL CA C 13 65.247 0.400 . 1 . . . . . 103 VAL CA . 51012 1 812 . 1 . 1 106 106 VAL CB C 13 31.855 0.400 . 1 . . . . . 103 VAL CB . 51012 1 813 . 1 . 1 106 106 VAL N N 15 118.231 0.400 . 1 . . . . . 103 VAL N . 51012 1 814 . 1 . 1 107 107 LYS H H 1 8.026 0.020 . 1 . . . . . 104 LYS H . 51012 1 815 . 1 . 1 107 107 LYS HA H 1 4.292 0.020 . 1 . . . . . 104 LYS HA . 51012 1 816 . 1 . 1 107 107 LYS HB2 H 1 1.840 0.020 . 2 . . . . . 104 LYS HB2 . 51012 1 817 . 1 . 1 107 107 LYS HG2 H 1 1.552 0.020 . 2 . . . . . 104 LYS HG2 . 51012 1 818 . 1 . 1 107 107 LYS C C 13 176.047 0.400 . 1 . . . . . 104 LYS C . 51012 1 819 . 1 . 1 107 107 LYS CA C 13 55.006 0.400 . 1 . . . . . 104 LYS CA . 51012 1 820 . 1 . 1 107 107 LYS CB C 13 31.131 0.400 . 1 . . . . . 104 LYS CB . 51012 1 821 . 1 . 1 107 107 LYS N N 15 116.651 0.400 . 1 . . . . . 104 LYS N . 51012 1 822 . 1 . 1 108 108 ASP H H 1 7.987 0.020 . 1 . . . . . 105 ASP H . 51012 1 823 . 1 . 1 108 108 ASP HA H 1 4.344 0.020 . 1 . . . . . 105 ASP HA . 51012 1 824 . 1 . 1 108 108 ASP HB2 H 1 3.143 0.020 . 2 . . . . . 105 ASP HB2 . 51012 1 825 . 1 . 1 108 108 ASP HB3 H 1 2.393 0.020 . 2 . . . . . 105 ASP HB3 . 51012 1 826 . 1 . 1 108 108 ASP C C 13 174.645 0.400 . 1 . . . . . 105 ASP C . 51012 1 827 . 1 . 1 108 108 ASP CA C 13 54.686 0.400 . 1 . . . . . 105 ASP CA . 51012 1 828 . 1 . 1 108 108 ASP CB C 13 39.870 0.400 . 1 . . . . . 105 ASP CB . 51012 1 829 . 1 . 1 108 108 ASP N N 15 120.757 0.400 . 1 . . . . . 105 ASP N . 51012 1 830 . 1 . 1 109 109 SER H H 1 7.580 0.020 . 1 . . . . . 106 SER H . 51012 1 831 . 1 . 1 109 109 SER HA H 1 4.575 0.020 . 1 . . . . . 106 SER HA . 51012 1 832 . 1 . 1 109 109 SER HB2 H 1 3.844 0.020 . 2 . . . . . 106 SER HB2 . 51012 1 833 . 1 . 1 109 109 SER C C 13 173.295 0.400 . 1 . . . . . 106 SER C . 51012 1 834 . 1 . 1 109 109 SER CA C 13 57.194 0.400 . 1 . . . . . 106 SER CA . 51012 1 835 . 1 . 1 109 109 SER CB C 13 65.158 0.400 . 1 . . . . . 106 SER CB . 51012 1 836 . 1 . 1 109 109 SER N N 15 109.178 0.400 . 1 . . . . . 106 SER N . 51012 1 837 . 1 . 1 110 110 GLU H H 1 8.419 0.020 . 1 . . . . . 107 GLU H . 51012 1 838 . 1 . 1 110 110 GLU HA H 1 4.307 0.020 . 1 . . . . . 107 GLU HA . 51012 1 839 . 1 . 1 110 110 GLU HB2 H 1 2.203 0.020 . 2 . . . . . 107 GLU HB2 . 51012 1 840 . 1 . 1 110 110 GLU C C 13 176.158 0.400 . 1 . . . . . 107 GLU C . 51012 1 841 . 1 . 1 110 110 GLU CA C 13 56.431 0.400 . 1 . . . . . 107 GLU CA . 51012 1 842 . 1 . 1 110 110 GLU CB C 13 30.435 0.400 . 1 . . . . . 107 GLU CB . 51012 1 843 . 1 . 1 110 110 GLU N N 15 121.052 0.400 . 1 . . . . . 107 GLU N . 51012 1 844 . 1 . 1 111 111 ASP H H 1 8.447 0.020 . 1 . . . . . 108 ASP H . 51012 1 845 . 1 . 1 111 111 ASP HA H 1 4.880 0.020 . 1 . . . . . 108 ASP HA . 51012 1 846 . 1 . 1 111 111 ASP HB2 H 1 2.778 0.020 . 2 . . . . . 108 ASP HB2 . 51012 1 847 . 1 . 1 111 111 ASP HB3 H 1 2.588 0.020 . 2 . . . . . 108 ASP HB3 . 51012 1 848 . 1 . 1 111 111 ASP C C 13 174.253 0.400 . 1 . . . . . 108 ASP C . 51012 1 849 . 1 . 1 111 111 ASP CA C 13 53.141 0.400 . 1 . . . . . 108 ASP CA . 51012 1 850 . 1 . 1 111 111 ASP CB C 13 41.218 0.400 . 1 . . . . . 108 ASP CB . 51012 1 851 . 1 . 1 111 111 ASP N N 15 121.047 0.400 . 1 . . . . . 108 ASP N . 51012 1 852 . 1 . 1 112 112 VAL H H 1 7.596 0.020 . 1 . . . . . 109 VAL H . 51012 1 853 . 1 . 1 112 112 VAL CA C 13 58.905 0.400 . 1 . . . . . 109 VAL CA . 51012 1 854 . 1 . 1 112 112 VAL CB C 13 35.006 0.400 . 1 . . . . . 109 VAL CB . 51012 1 855 . 1 . 1 112 112 VAL N N 15 121.884 0.400 . 1 . . . . . 109 VAL N . 51012 1 856 . 1 . 1 113 113 PRO HA H 1 4.529 0.020 . 1 . . . . . 110 PRO HA . 51012 1 857 . 1 . 1 113 113 PRO HB2 H 1 2.242 0.020 . 2 . . . . . 110 PRO HB2 . 51012 1 858 . 1 . 1 113 113 PRO HB3 H 1 1.895 0.020 . 2 . . . . . 110 PRO HB3 . 51012 1 859 . 1 . 1 113 113 PRO C C 13 175.863 0.400 . 1 . . . . . 110 PRO C . 51012 1 860 . 1 . 1 113 113 PRO CA C 13 63.888 0.400 . 1 . . . . . 110 PRO CA . 51012 1 861 . 1 . 1 113 113 PRO CB C 13 32.104 0.400 . 1 . . . . . 110 PRO CB . 51012 1 862 . 1 . 1 114 114 MET H H 1 8.225 0.020 . 1 . . . . . 111 MET H . 51012 1 863 . 1 . 1 114 114 MET HA H 1 4.198 0.020 . 1 . . . . . 111 MET HA . 51012 1 864 . 1 . 1 114 114 MET HB2 H 1 2.140 0.020 . 2 . . . . . 111 MET HB2 . 51012 1 865 . 1 . 1 114 114 MET HG2 H 1 2.690 0.020 . 2 . . . . . 111 MET HG2 . 51012 1 866 . 1 . 1 114 114 MET C C 13 173.763 0.400 . 1 . . . . . 111 MET C . 51012 1 867 . 1 . 1 114 114 MET CA C 13 54.490 0.400 . 1 . . . . . 111 MET CA . 51012 1 868 . 1 . 1 114 114 MET CB C 13 38.329 0.400 . 1 . . . . . 111 MET CB . 51012 1 869 . 1 . 1 114 114 MET N N 15 122.872 0.400 . 1 . . . . . 111 MET N . 51012 1 870 . 1 . 1 115 115 VAL H H 1 8.039 0.020 . 1 . . . . . 112 VAL H . 51012 1 871 . 1 . 1 115 115 VAL HA H 1 4.372 0.020 . 1 . . . . . 112 VAL HA . 51012 1 872 . 1 . 1 115 115 VAL HB H 1 1.814 0.020 . 1 . . . . . 112 VAL HB . 51012 1 873 . 1 . 1 115 115 VAL HG11 H 1 0.778 0.020 . 2 . . . . . 112 VAL HG11 . 51012 1 874 . 1 . 1 115 115 VAL HG12 H 1 0.778 0.020 . 2 . . . . . 112 VAL HG12 . 51012 1 875 . 1 . 1 115 115 VAL HG13 H 1 0.778 0.020 . 2 . . . . . 112 VAL HG13 . 51012 1 876 . 1 . 1 115 115 VAL C C 13 173.228 0.400 . 1 . . . . . 112 VAL C . 51012 1 877 . 1 . 1 115 115 VAL CA C 13 61.091 0.400 . 1 . . . . . 112 VAL CA . 51012 1 878 . 1 . 1 115 115 VAL CB C 13 37.531 0.400 . 1 . . . . . 112 VAL CB . 51012 1 879 . 1 . 1 115 115 VAL N N 15 117.834 0.400 . 1 . . . . . 112 VAL N . 51012 1 880 . 1 . 1 116 116 LEU H H 1 8.967 0.020 . 1 . . . . . 113 LEU H . 51012 1 881 . 1 . 1 116 116 LEU HA H 1 5.226 0.020 . 1 . . . . . 113 LEU HA . 51012 1 882 . 1 . 1 116 116 LEU HB2 H 1 1.500 0.020 . 2 . . . . . 113 LEU HB2 . 51012 1 883 . 1 . 1 116 116 LEU C C 13 173.640 0.400 . 1 . . . . . 113 LEU C . 51012 1 884 . 1 . 1 116 116 LEU CA C 13 60.166 0.400 . 1 . . . . . 113 LEU CA . 51012 1 885 . 1 . 1 116 116 LEU CB C 13 44.077 0.400 . 1 . . . . . 113 LEU CB . 51012 1 886 . 1 . 1 116 116 LEU N N 15 128.819 0.400 . 1 . . . . . 113 LEU N . 51012 1 887 . 1 . 1 117 117 VAL H H 1 9.236 0.020 . 1 . . . . . 114 VAL H . 51012 1 888 . 1 . 1 117 117 VAL HA H 1 5.086 0.020 . 1 . . . . . 114 VAL HA . 51012 1 889 . 1 . 1 117 117 VAL HB H 1 1.756 0.020 . 1 . . . . . 114 VAL HB . 51012 1 890 . 1 . 1 117 117 VAL HG11 H 1 0.652 0.020 . 2 . . . . . 114 VAL HG11 . 51012 1 891 . 1 . 1 117 117 VAL HG12 H 1 0.652 0.020 . 2 . . . . . 114 VAL HG12 . 51012 1 892 . 1 . 1 117 117 VAL HG13 H 1 0.652 0.020 . 2 . . . . . 114 VAL HG13 . 51012 1 893 . 1 . 1 117 117 VAL C C 13 173.855 0.400 . 1 . . . . . 114 VAL C . 51012 1 894 . 1 . 1 117 117 VAL CA C 13 60.166 0.400 . 1 . . . . . 114 VAL CA . 51012 1 895 . 1 . 1 117 117 VAL CB C 13 35.032 0.400 . 1 . . . . . 114 VAL CB . 51012 1 896 . 1 . 1 117 117 VAL N N 15 128.106 0.400 . 1 . . . . . 114 VAL N . 51012 1 897 . 1 . 1 118 118 GLY H H 1 8.226 0.020 . 1 . . . . . 115 GLY H . 51012 1 898 . 1 . 1 118 118 GLY HA2 H 1 2.941 0.020 . 2 . . . . . 115 GLY HA2 . 51012 1 899 . 1 . 1 118 118 GLY C C 13 171.088 0.400 . 1 . . . . . 115 GLY C . 51012 1 900 . 1 . 1 118 118 GLY CA C 13 45.719 0.400 . 1 . . . . . 115 GLY CA . 51012 1 901 . 1 . 1 118 118 GLY N N 15 113.418 0.400 . 1 . . . . . 115 GLY N . 51012 1 902 . 1 . 1 119 119 ASN H H 1 8.836 0.020 . 1 . . . . . 116 ASN H . 51012 1 903 . 1 . 1 119 119 ASN HA H 1 5.642 0.020 . 1 . . . . . 116 ASN HA . 51012 1 904 . 1 . 1 119 119 ASN HB2 H 1 2.575 0.020 . 2 . . . . . 116 ASN HB2 . 51012 1 905 . 1 . 1 119 119 ASN HB3 H 1 2.266 0.020 . 2 . . . . . 116 ASN HB3 . 51012 1 906 . 1 . 1 119 119 ASN C C 13 174.627 0.400 . 1 . . . . . 116 ASN C . 51012 1 907 . 1 . 1 119 119 ASN CA C 13 51.675 0.400 . 1 . . . . . 116 ASN CA . 51012 1 908 . 1 . 1 119 119 ASN CB C 13 41.136 0.400 . 1 . . . . . 116 ASN CB . 51012 1 909 . 1 . 1 119 119 ASN N N 15 121.444 0.400 . 1 . . . . . 116 ASN N . 51012 1 910 . 1 . 1 120 120 LYS H H 1 7.349 0.020 . 1 . . . . . 117 LYS H . 51012 1 911 . 1 . 1 120 120 LYS HA H 1 4.344 0.020 . 1 . . . . . 117 LYS HA . 51012 1 912 . 1 . 1 120 120 LYS HB2 H 1 2.433 0.020 . 2 . . . . . 117 LYS HB2 . 51012 1 913 . 1 . 1 120 120 LYS C C 13 177.335 0.400 . 1 . . . . . 117 LYS C . 51012 1 914 . 1 . 1 120 120 LYS CA C 13 57.375 0.400 . 1 . . . . . 117 LYS CA . 51012 1 915 . 1 . 1 120 120 LYS CB C 13 30.132 0.400 . 1 . . . . . 117 LYS CB . 51012 1 916 . 1 . 1 120 120 LYS N N 15 112.209 0.400 . 1 . . . . . 117 LYS N . 51012 1 917 . 1 . 1 121 121 CYS H H 1 8.704 0.020 . 1 . . . . . 118 CYS H . 51012 1 918 . 1 . 1 121 121 CYS HA H 1 4.336 0.020 . 1 . . . . . 118 CYS HA . 51012 1 919 . 1 . 1 121 121 CYS HB2 H 1 2.991 0.020 . 2 . . . . . 118 CYS HB2 . 51012 1 920 . 1 . 1 121 121 CYS C C 13 173.289 0.400 . 1 . . . . . 118 CYS C . 51012 1 921 . 1 . 1 121 121 CYS CA C 13 61.220 0.400 . 1 . . . . . 118 CYS CA . 51012 1 922 . 1 . 1 121 121 CYS CB C 13 26.552 0.400 . 1 . . . . . 118 CYS CB . 51012 1 923 . 1 . 1 121 121 CYS N N 15 114.080 0.400 . 1 . . . . . 118 CYS N . 51012 1 924 . 1 . 1 122 122 ASP H H 1 8.624 0.020 . 1 . . . . . 119 ASP H . 51012 1 925 . 1 . 1 122 122 ASP HA H 1 4.487 0.020 . 1 . . . . . 119 ASP HA . 51012 1 926 . 1 . 1 122 122 ASP HB2 H 1 2.627 0.020 . 2 . . . . . 119 ASP HB2 . 51012 1 927 . 1 . 1 122 122 ASP C C 13 175.641 0.400 . 1 . . . . . 119 ASP C . 51012 1 928 . 1 . 1 122 122 ASP CA C 13 53.986 0.400 . 1 . . . . . 119 ASP CA . 51012 1 929 . 1 . 1 122 122 ASP CB C 13 41.388 0.400 . 1 . . . . . 119 ASP CB . 51012 1 930 . 1 . 1 122 122 ASP N N 15 116.889 0.400 . 1 . . . . . 119 ASP N . 51012 1 931 . 1 . 1 123 123 LEU H H 1 7.825 0.020 . 1 . . . . . 120 LEU H . 51012 1 932 . 1 . 1 123 123 LEU CA C 13 53.135 0.400 . 1 . . . . . 120 LEU CA . 51012 1 933 . 1 . 1 123 123 LEU CB C 13 41.658 0.400 . 1 . . . . . 120 LEU CB . 51012 1 934 . 1 . 1 123 123 LEU N N 15 121.540 0.400 . 1 . . . . . 120 LEU N . 51012 1 935 . 1 . 1 124 124 PRO HA H 1 4.596 0.020 . 1 . . . . . 121 PRO HA . 51012 1 936 . 1 . 1 124 124 PRO HB2 H 1 2.172 0.020 . 2 . . . . . 121 PRO HB2 . 51012 1 937 . 1 . 1 124 124 PRO C C 13 176.998 0.400 . 1 . . . . . 121 PRO C . 51012 1 938 . 1 . 1 124 124 PRO CA C 13 63.361 0.400 . 1 . . . . . 121 PRO CA . 51012 1 939 . 1 . 1 124 124 PRO CB C 13 31.675 0.400 . 1 . . . . . 121 PRO CB . 51012 1 940 . 1 . 1 125 125 SER H H 1 7.280 0.020 . 1 . . . . . 122 SER H . 51012 1 941 . 1 . 1 125 125 SER HA H 1 4.568 0.020 . 1 . . . . . 122 SER HA . 51012 1 942 . 1 . 1 125 125 SER C C 13 172.650 0.400 . 1 . . . . . 122 SER C . 51012 1 943 . 1 . 1 125 125 SER CA C 13 56.443 0.400 . 1 . . . . . 122 SER CA . 51012 1 944 . 1 . 1 125 125 SER CB C 13 62.604 0.400 . 1 . . . . . 122 SER CB . 51012 1 945 . 1 . 1 125 125 SER N N 15 113.143 0.400 . 1 . . . . . 122 SER N . 51012 1 946 . 1 . 1 126 126 ARG H H 1 7.876 0.020 . 1 . . . . . 123 ARG H . 51012 1 947 . 1 . 1 126 126 ARG HA H 1 4.133 0.020 . 1 . . . . . 123 ARG HA . 51012 1 948 . 1 . 1 126 126 ARG HB2 H 1 1.902 0.020 . 2 . . . . . 123 ARG HB2 . 51012 1 949 . 1 . 1 126 126 ARG C C 13 175.975 0.400 . 1 . . . . . 123 ARG C . 51012 1 950 . 1 . 1 126 126 ARG CA C 13 55.984 0.400 . 1 . . . . . 123 ARG CA . 51012 1 951 . 1 . 1 126 126 ARG CB C 13 30.195 0.400 . 1 . . . . . 123 ARG CB . 51012 1 952 . 1 . 1 126 126 ARG N N 15 120.084 0.400 . 1 . . . . . 123 ARG N . 51012 1 953 . 1 . 1 127 127 THR H H 1 9.071 0.020 . 1 . . . . . 124 THR H . 51012 1 954 . 1 . 1 127 127 THR HA H 1 4.576 0.020 . 1 . . . . . 124 THR HA . 51012 1 955 . 1 . 1 127 127 THR HB H 1 4.286 0.020 . 1 . . . . . 124 THR HB . 51012 1 956 . 1 . 1 127 127 THR HG21 H 1 1.132 0.020 . 1 . . . . . 124 THR HG21 . 51012 1 957 . 1 . 1 127 127 THR HG22 H 1 1.132 0.020 . 1 . . . . . 124 THR HG22 . 51012 1 958 . 1 . 1 127 127 THR HG23 H 1 1.132 0.020 . 1 . . . . . 124 THR HG23 . 51012 1 959 . 1 . 1 127 127 THR C C 13 174.379 0.400 . 1 . . . . . 124 THR C . 51012 1 960 . 1 . 1 127 127 THR CA C 13 61.860 0.400 . 1 . . . . . 124 THR CA . 51012 1 961 . 1 . 1 127 127 THR CB C 13 69.231 0.400 . 1 . . . . . 124 THR CB . 51012 1 962 . 1 . 1 127 127 THR N N 15 114.194 0.400 . 1 . . . . . 124 THR N . 51012 1 963 . 1 . 1 128 128 VAL H H 1 7.581 0.020 . 1 . . . . . 125 VAL H . 51012 1 964 . 1 . 1 128 128 VAL HA H 1 4.021 0.020 . 1 . . . . . 125 VAL HA . 51012 1 965 . 1 . 1 128 128 VAL HB H 1 1.881 0.020 . 1 . . . . . 125 VAL HB . 51012 1 966 . 1 . 1 128 128 VAL HG21 H 1 0.697 0.020 . 2 . . . . . 125 VAL HG21 . 51012 1 967 . 1 . 1 128 128 VAL HG22 H 1 0.697 0.020 . 2 . . . . . 125 VAL HG22 . 51012 1 968 . 1 . 1 128 128 VAL HG23 H 1 0.697 0.020 . 2 . . . . . 125 VAL HG23 . 51012 1 969 . 1 . 1 128 128 VAL C C 13 175.146 0.400 . 1 . . . . . 125 VAL C . 51012 1 970 . 1 . 1 128 128 VAL CA C 13 61.490 0.400 . 1 . . . . . 125 VAL CA . 51012 1 971 . 1 . 1 128 128 VAL CB C 13 33.028 0.400 . 1 . . . . . 125 VAL CB . 51012 1 972 . 1 . 1 128 128 VAL N N 15 124.231 0.400 . 1 . . . . . 125 VAL N . 51012 1 973 . 1 . 1 129 129 ASP H H 1 8.612 0.020 . 1 . . . . . 126 ASP H . 51012 1 974 . 1 . 1 129 129 ASP HA H 1 4.571 0.020 . 1 . . . . . 126 ASP HA . 51012 1 975 . 1 . 1 129 129 ASP HB2 H 1 3.233 0.020 . 2 . . . . . 126 ASP HB2 . 51012 1 976 . 1 . 1 129 129 ASP C C 13 175.433 0.400 . 1 . . . . . 126 ASP C . 51012 1 977 . 1 . 1 129 129 ASP CA C 13 54.239 0.400 . 1 . . . . . 126 ASP CA . 51012 1 978 . 1 . 1 129 129 ASP CB C 13 42.232 0.400 . 1 . . . . . 126 ASP CB . 51012 1 979 . 1 . 1 129 129 ASP N N 15 128.385 0.400 . 1 . . . . . 126 ASP N . 51012 1 980 . 1 . 1 130 130 THR H H 1 8.769 0.020 . 1 . . . . . 127 THR H . 51012 1 981 . 1 . 1 130 130 THR HA H 1 4.064 0.020 . 1 . . . . . 127 THR HA . 51012 1 982 . 1 . 1 130 130 THR HB H 1 3.782 0.020 . 1 . . . . . 127 THR HB . 51012 1 983 . 1 . 1 130 130 THR HG21 H 1 1.354 0.020 . 1 . . . . . 127 THR HG21 . 51012 1 984 . 1 . 1 130 130 THR HG22 H 1 1.354 0.020 . 1 . . . . . 127 THR HG22 . 51012 1 985 . 1 . 1 130 130 THR HG23 H 1 1.354 0.020 . 1 . . . . . 127 THR HG23 . 51012 1 986 . 1 . 1 130 130 THR C C 13 175.708 0.400 . 1 . . . . . 127 THR C . 51012 1 987 . 1 . 1 130 130 THR CA C 13 67.323 0.400 . 1 . . . . . 127 THR CA . 51012 1 988 . 1 . 1 130 130 THR CB C 13 69.057 0.400 . 1 . . . . . 127 THR CB . 51012 1 989 . 1 . 1 130 130 THR N N 15 121.415 0.400 . 1 . . . . . 127 THR N . 51012 1 990 . 1 . 1 131 131 LYS H H 1 8.410 0.020 . 1 . . . . . 128 LYS H . 51012 1 991 . 1 . 1 131 131 LYS HA H 1 4.047 0.020 . 1 . . . . . 128 LYS HA . 51012 1 992 . 1 . 1 131 131 LYS HB2 H 1 1.849 0.020 . 2 . . . . . 128 LYS HB2 . 51012 1 993 . 1 . 1 131 131 LYS HG2 H 1 1.436 0.020 . 2 . . . . . 128 LYS HG2 . 51012 1 994 . 1 . 1 131 131 LYS C C 13 178.282 0.400 . 1 . . . . . 128 LYS C . 51012 1 995 . 1 . 1 131 131 LYS CA C 13 59.499 0.400 . 1 . . . . . 128 LYS CA . 51012 1 996 . 1 . 1 131 131 LYS CB C 13 32.024 0.400 . 1 . . . . . 128 LYS CB . 51012 1 997 . 1 . 1 131 131 LYS N N 15 120.283 0.400 . 1 . . . . . 128 LYS N . 51012 1 998 . 1 . 1 132 132 GLN H H 1 7.363 0.020 . 1 . . . . . 129 GLN H . 51012 1 999 . 1 . 1 132 132 GLN HA H 1 4.084 0.020 . 1 . . . . . 129 GLN HA . 51012 1 1000 . 1 . 1 132 132 GLN HB2 H 1 2.014 0.020 . 2 . . . . . 129 GLN HB2 . 51012 1 1001 . 1 . 1 132 132 GLN C C 13 179.329 0.400 . 1 . . . . . 129 GLN C . 51012 1 1002 . 1 . 1 132 132 GLN CA C 13 58.658 0.400 . 1 . . . . . 129 GLN CA . 51012 1 1003 . 1 . 1 132 132 GLN CB C 13 28.791 0.400 . 1 . . . . . 129 GLN CB . 51012 1 1004 . 1 . 1 132 132 GLN N N 15 117.451 0.400 . 1 . . . . . 129 GLN N . 51012 1 1005 . 1 . 1 133 133 ALA H H 1 7.116 0.020 . 1 . . . . . 130 ALA H . 51012 1 1006 . 1 . 1 133 133 ALA HA H 1 3.905 0.020 . 1 . . . . . 130 ALA HA . 51012 1 1007 . 1 . 1 133 133 ALA C C 13 178.035 0.400 . 1 . . . . . 130 ALA C . 51012 1 1008 . 1 . 1 133 133 ALA CA C 13 54.933 0.400 . 1 . . . . . 130 ALA CA . 51012 1 1009 . 1 . 1 133 133 ALA CB C 13 18.750 0.400 . 1 . . . . . 130 ALA CB . 51012 1 1010 . 1 . 1 133 133 ALA N N 15 122.421 0.400 . 1 . . . . . 130 ALA N . 51012 1 1011 . 1 . 1 134 134 GLN H H 1 8.452 0.020 . 1 . . . . . 131 GLN H . 51012 1 1012 . 1 . 1 134 134 GLN HA H 1 3.765 0.020 . 1 . . . . . 131 GLN HA . 51012 1 1013 . 1 . 1 134 134 GLN HB2 H 1 2.299 0.020 . 2 . . . . . 131 GLN HB2 . 51012 1 1014 . 1 . 1 134 134 GLN HB3 H 1 2.022 0.020 . 2 . . . . . 131 GLN HB3 . 51012 1 1015 . 1 . 1 134 134 GLN HG2 H 1 2.554 0.020 . 2 . . . . . 131 GLN HG2 . 51012 1 1016 . 1 . 1 134 134 GLN C C 13 179.474 0.400 . 1 . . . . . 131 GLN C . 51012 1 1017 . 1 . 1 134 134 GLN CA C 13 59.060 0.400 . 1 . . . . . 131 GLN CA . 51012 1 1018 . 1 . 1 134 134 GLN CB C 13 28.414 0.400 . 1 . . . . . 131 GLN CB . 51012 1 1019 . 1 . 1 134 134 GLN N N 15 117.831 0.400 . 1 . . . . . 131 GLN N . 51012 1 1020 . 1 . 1 135 135 ASP H H 1 8.543 0.020 . 1 . . . . . 132 ASP H . 51012 1 1021 . 1 . 1 135 135 ASP HA H 1 4.390 0.020 . 1 . . . . . 132 ASP HA . 51012 1 1022 . 1 . 1 135 135 ASP HB2 H 1 2.743 0.020 . 2 . . . . . 132 ASP HB2 . 51012 1 1023 . 1 . 1 135 135 ASP HB3 H 1 2.606 0.020 . 2 . . . . . 132 ASP HB3 . 51012 1 1024 . 1 . 1 135 135 ASP C C 13 178.926 0.400 . 1 . . . . . 132 ASP C . 51012 1 1025 . 1 . 1 135 135 ASP CA C 13 57.294 0.400 . 1 . . . . . 132 ASP CA . 51012 1 1026 . 1 . 1 135 135 ASP CB C 13 39.736 0.400 . 1 . . . . . 132 ASP CB . 51012 1 1027 . 1 . 1 135 135 ASP N N 15 120.362 0.400 . 1 . . . . . 132 ASP N . 51012 1 1028 . 1 . 1 136 136 LEU H H 1 7.550 0.020 . 1 . . . . . 133 LEU H . 51012 1 1029 . 1 . 1 136 136 LEU HA H 1 3.891 0.020 . 1 . . . . . 133 LEU HA . 51012 1 1030 . 1 . 1 136 136 LEU HB2 H 1 1.767 0.020 . 2 . . . . . 133 LEU HB2 . 51012 1 1031 . 1 . 1 136 136 LEU HD21 H 1 0.437 0.020 . 2 . . . . . 133 LEU HD21 . 51012 1 1032 . 1 . 1 136 136 LEU HD22 H 1 0.437 0.020 . 2 . . . . . 133 LEU HD22 . 51012 1 1033 . 1 . 1 136 136 LEU HD23 H 1 0.437 0.020 . 2 . . . . . 133 LEU HD23 . 51012 1 1034 . 1 . 1 136 136 LEU C C 13 178.972 0.400 . 1 . . . . . 133 LEU C . 51012 1 1035 . 1 . 1 136 136 LEU CA C 13 57.850 0.400 . 1 . . . . . 133 LEU CA . 51012 1 1036 . 1 . 1 136 136 LEU CB C 13 41.698 0.400 . 1 . . . . . 133 LEU CB . 51012 1 1037 . 1 . 1 136 136 LEU N N 15 123.524 0.400 . 1 . . . . . 133 LEU N . 51012 1 1038 . 1 . 1 137 137 ALA H H 1 8.273 0.020 . 1 . . . . . 134 ALA H . 51012 1 1039 . 1 . 1 137 137 ALA HA H 1 3.843 0.020 . 1 . . . . . 134 ALA HA . 51012 1 1040 . 1 . 1 137 137 ALA HB1 H 1 1.787 0.020 . 1 . . . . . 134 ALA HB1 . 51012 1 1041 . 1 . 1 137 137 ALA HB2 H 1 1.787 0.020 . 1 . . . . . 134 ALA HB2 . 51012 1 1042 . 1 . 1 137 137 ALA HB3 H 1 1.787 0.020 . 1 . . . . . 134 ALA HB3 . 51012 1 1043 . 1 . 1 137 137 ALA C C 13 179.871 0.400 . 1 . . . . . 134 ALA C . 51012 1 1044 . 1 . 1 137 137 ALA CA C 13 55.897 0.400 . 1 . . . . . 134 ALA CA . 51012 1 1045 . 1 . 1 137 137 ALA CB C 13 18.263 0.400 . 1 . . . . . 134 ALA CB . 51012 1 1046 . 1 . 1 137 137 ALA N N 15 121.579 0.400 . 1 . . . . . 134 ALA N . 51012 1 1047 . 1 . 1 138 138 ARG H H 1 8.495 0.020 . 1 . . . . . 135 ARG H . 51012 1 1048 . 1 . 1 138 138 ARG HA H 1 3.643 0.020 . 1 . . . . . 135 ARG HA . 51012 1 1049 . 1 . 1 138 138 ARG C C 13 180.000 0.400 . 1 . . . . . 135 ARG C . 51012 1 1050 . 1 . 1 138 138 ARG CA C 13 59.446 0.400 . 1 . . . . . 135 ARG CA . 51012 1 1051 . 1 . 1 138 138 ARG CB C 13 29.830 0.400 . 1 . . . . . 135 ARG CB . 51012 1 1052 . 1 . 1 138 138 ARG N N 15 118.221 0.400 . 1 . . . . . 135 ARG N . 51012 1 1053 . 1 . 1 139 139 SER H H 1 7.956 0.020 . 1 . . . . . 136 SER H . 51012 1 1054 . 1 . 1 139 139 SER HA H 1 4.284 0.020 . 1 . . . . . 136 SER HA . 51012 1 1055 . 1 . 1 139 139 SER HB2 H 1 3.968 0.020 . 2 . . . . . 136 SER HB2 . 51012 1 1056 . 1 . 1 139 139 SER C C 13 176.101 0.400 . 1 . . . . . 136 SER C . 51012 1 1057 . 1 . 1 139 139 SER CA C 13 61.576 0.400 . 1 . . . . . 136 SER CA . 51012 1 1058 . 1 . 1 139 139 SER CB C 13 62.554 0.400 . 1 . . . . . 136 SER CB . 51012 1 1059 . 1 . 1 139 139 SER N N 15 117.657 0.400 . 1 . . . . . 136 SER N . 51012 1 1060 . 1 . 1 140 140 TYR H H 1 7.610 0.020 . 1 . . . . . 137 TYR H . 51012 1 1061 . 1 . 1 140 140 TYR HA H 1 4.934 0.020 . 1 . . . . . 137 TYR HA . 51012 1 1062 . 1 . 1 140 140 TYR HB2 H 1 3.270 0.020 . 2 . . . . . 137 TYR HB2 . 51012 1 1063 . 1 . 1 140 140 TYR C C 13 176.234 0.400 . 1 . . . . . 137 TYR C . 51012 1 1064 . 1 . 1 140 140 TYR CA C 13 54.873 0.400 . 1 . . . . . 137 TYR CA . 51012 1 1065 . 1 . 1 140 140 TYR CB C 13 38.884 0.400 . 1 . . . . . 137 TYR CB . 51012 1 1066 . 1 . 1 140 140 TYR N N 15 119.776 0.400 . 1 . . . . . 137 TYR N . 51012 1 1067 . 1 . 1 141 141 GLY H H 1 8.311 0.020 . 1 . . . . . 138 GLY H . 51012 1 1068 . 1 . 1 141 141 GLY HA2 H 1 4.161 0.020 . 2 . . . . . 138 GLY HA2 . 51012 1 1069 . 1 . 1 141 141 GLY C C 13 175.186 0.400 . 1 . . . . . 138 GLY C . 51012 1 1070 . 1 . 1 141 141 GLY CA C 13 46.470 0.400 . 1 . . . . . 138 GLY CA . 51012 1 1071 . 1 . 1 141 141 GLY N N 15 110.899 0.400 . 1 . . . . . 138 GLY N . 51012 1 1072 . 1 . 1 142 142 ILE H H 1 8.055 0.020 . 1 . . . . . 139 ILE H . 51012 1 1073 . 1 . 1 142 142 ILE CA C 13 58.509 0.400 . 1 . . . . . 139 ILE CA . 51012 1 1074 . 1 . 1 142 142 ILE CB C 13 38.538 0.400 . 1 . . . . . 139 ILE CB . 51012 1 1075 . 1 . 1 142 142 ILE N N 15 112.935 0.400 . 1 . . . . . 139 ILE N . 51012 1 1076 . 1 . 1 143 143 PRO HA H 1 4.693 0.020 . 1 . . . . . 140 PRO HA . 51012 1 1077 . 1 . 1 143 143 PRO HB2 H 1 2.573 0.020 . 2 . . . . . 140 PRO HB2 . 51012 1 1078 . 1 . 1 143 143 PRO C C 13 174.597 0.400 . 1 . . . . . 140 PRO C . 51012 1 1079 . 1 . 1 143 143 PRO CA C 13 62.373 0.400 . 1 . . . . . 140 PRO CA . 51012 1 1080 . 1 . 1 143 143 PRO CB C 13 33.189 0.400 . 1 . . . . . 140 PRO CB . 51012 1 1081 . 1 . 1 144 144 PHE H H 1 8.304 0.020 . 1 . . . . . 141 PHE H . 51012 1 1082 . 1 . 1 144 144 PHE HA H 1 6.154 0.020 . 1 . . . . . 141 PHE HA . 51012 1 1083 . 1 . 1 144 144 PHE HB2 H 1 3.131 0.020 . 2 . . . . . 141 PHE HB2 . 51012 1 1084 . 1 . 1 144 144 PHE HB3 H 1 2.834 0.020 . 2 . . . . . 141 PHE HB3 . 51012 1 1085 . 1 . 1 144 144 PHE C C 13 173.772 0.400 . 1 . . . . . 141 PHE C . 51012 1 1086 . 1 . 1 144 144 PHE CA C 13 54.764 0.400 . 1 . . . . . 141 PHE CA . 51012 1 1087 . 1 . 1 144 144 PHE CB C 13 42.384 0.400 . 1 . . . . . 141 PHE CB . 51012 1 1088 . 1 . 1 144 144 PHE N N 15 120.139 0.400 . 1 . . . . . 141 PHE N . 51012 1 1089 . 1 . 1 145 145 ILE H H 1 8.412 0.020 . 1 . . . . . 142 ILE H . 51012 1 1090 . 1 . 1 145 145 ILE HA H 1 3.921 0.020 . 1 . . . . . 142 ILE HA . 51012 1 1091 . 1 . 1 145 145 ILE HG12 H 1 0.686 0.020 . 2 . . . . . 142 ILE HG12 . 51012 1 1092 . 1 . 1 145 145 ILE C C 13 172.778 0.400 . 1 . . . . . 142 ILE C . 51012 1 1093 . 1 . 1 145 145 ILE CA C 13 59.344 0.400 . 1 . . . . . 142 ILE CA . 51012 1 1094 . 1 . 1 145 145 ILE CB C 13 42.506 0.400 . 1 . . . . . 142 ILE CB . 51012 1 1095 . 1 . 1 145 145 ILE N N 15 129.885 0.400 . 1 . . . . . 142 ILE N . 51012 1 1096 . 1 . 1 146 146 GLU H H 1 7.803 0.020 . 1 . . . . . 143 GLU H . 51012 1 1097 . 1 . 1 146 146 GLU HA H 1 4.726 0.020 . 1 . . . . . 143 GLU HA . 51012 1 1098 . 1 . 1 146 146 GLU HB2 H 1 1.746 0.020 . 2 . . . . . 143 GLU HB2 . 51012 1 1099 . 1 . 1 146 146 GLU C C 13 176.192 0.400 . 1 . . . . . 143 GLU C . 51012 1 1100 . 1 . 1 146 146 GLU CA C 13 55.434 0.400 . 1 . . . . . 143 GLU CA . 51012 1 1101 . 1 . 1 146 146 GLU CB C 13 30.847 0.400 . 1 . . . . . 143 GLU CB . 51012 1 1102 . 1 . 1 146 146 GLU N N 15 125.108 0.400 . 1 . . . . . 143 GLU N . 51012 1 1103 . 1 . 1 147 147 THR H H 1 8.796 0.020 . 1 . . . . . 144 THR H . 51012 1 1104 . 1 . 1 147 147 THR HA H 1 5.057 0.020 . 1 . . . . . 144 THR HA . 51012 1 1105 . 1 . 1 147 147 THR HB H 1 3.964 0.020 . 1 . . . . . 144 THR HB . 51012 1 1106 . 1 . 1 147 147 THR HG21 H 1 0.670 0.020 . 1 . . . . . 144 THR HG21 . 51012 1 1107 . 1 . 1 147 147 THR HG22 H 1 0.670 0.020 . 1 . . . . . 144 THR HG22 . 51012 1 1108 . 1 . 1 147 147 THR HG23 H 1 0.670 0.020 . 1 . . . . . 144 THR HG23 . 51012 1 1109 . 1 . 1 147 147 THR CA C 13 59.740 0.400 . 1 . . . . . 144 THR CA . 51012 1 1110 . 1 . 1 147 147 THR CB C 13 73.956 0.400 . 1 . . . . . 144 THR CB . 51012 1 1111 . 1 . 1 147 147 THR N N 15 112.053 0.400 . 1 . . . . . 144 THR N . 51012 1 1112 . 1 . 1 148 148 SER H H 1 8.806 0.020 . 1 . . . . . 145 SER H . 51012 1 1113 . 1 . 1 148 148 SER HA H 1 4.887 0.020 . 1 . . . . . 145 SER HA . 51012 1 1114 . 1 . 1 148 148 SER HB2 H 1 4.039 0.020 . 2 . . . . . 145 SER HB2 . 51012 1 1115 . 1 . 1 148 148 SER C C 13 175.639 0.400 . 1 . . . . . 145 SER C . 51012 1 1116 . 1 . 1 148 148 SER CA C 13 57.463 0.400 . 1 . . . . . 145 SER CA . 51012 1 1117 . 1 . 1 148 148 SER CB C 13 64.804 0.400 . 1 . . . . . 145 SER CB . 51012 1 1118 . 1 . 1 148 148 SER N N 15 112.491 0.400 . 1 . . . . . 145 SER N . 51012 1 1119 . 1 . 1 149 149 ALA H H 1 9.172 0.020 . 1 . . . . . 146 ALA H . 51012 1 1120 . 1 . 1 149 149 ALA HA H 1 3.910 0.020 . 1 . . . . . 146 ALA HA . 51012 1 1121 . 1 . 1 149 149 ALA HB1 H 1 1.589 0.020 . 1 . . . . . 146 ALA HB1 . 51012 1 1122 . 1 . 1 149 149 ALA HB2 H 1 1.589 0.020 . 1 . . . . . 146 ALA HB2 . 51012 1 1123 . 1 . 1 149 149 ALA HB3 H 1 1.589 0.020 . 1 . . . . . 146 ALA HB3 . 51012 1 1124 . 1 . 1 149 149 ALA C C 13 175.775 0.400 . 1 . . . . . 146 ALA C . 51012 1 1125 . 1 . 1 149 149 ALA CA C 13 54.651 0.400 . 1 . . . . . 146 ALA CA . 51012 1 1126 . 1 . 1 149 149 ALA CB C 13 18.553 0.400 . 1 . . . . . 146 ALA CB . 51012 1 1127 . 1 . 1 149 149 ALA N N 15 132.440 0.400 . 1 . . . . . 146 ALA N . 51012 1 1128 . 1 . 1 150 150 LYS H H 1 7.028 0.020 . 1 . . . . . 147 LYS H . 51012 1 1129 . 1 . 1 150 150 LYS HB2 H 1 2.526 0.020 . 2 . . . . . 147 LYS HB2 . 51012 1 1130 . 1 . 1 150 150 LYS C C 13 177.014 0.400 . 1 . . . . . 147 LYS C . 51012 1 1131 . 1 . 1 150 150 LYS CA C 13 58.358 0.400 . 1 . . . . . 147 LYS CA . 51012 1 1132 . 1 . 1 150 150 LYS CB C 13 33.882 0.400 . 1 . . . . . 147 LYS CB . 51012 1 1133 . 1 . 1 150 150 LYS N N 15 116.177 0.400 . 1 . . . . . 147 LYS N . 51012 1 1134 . 1 . 1 151 151 THR H H 1 7.711 0.020 . 1 . . . . . 148 THR H . 51012 1 1135 . 1 . 1 151 151 THR HA H 1 4.452 0.020 . 1 . . . . . 148 THR HA . 51012 1 1136 . 1 . 1 151 151 THR C C 13 175.812 0.400 . 1 . . . . . 148 THR C . 51012 1 1137 . 1 . 1 151 151 THR CA C 13 61.423 0.400 . 1 . . . . . 148 THR CA . 51012 1 1138 . 1 . 1 151 151 THR CB C 13 69.628 0.400 . 1 . . . . . 148 THR CB . 51012 1 1139 . 1 . 1 151 151 THR N N 15 106.380 0.400 . 1 . . . . . 148 THR N . 51012 1 1140 . 1 . 1 152 152 ARG H H 1 7.830 0.020 . 1 . . . . . 149 ARG H . 51012 1 1141 . 1 . 1 152 152 ARG HA H 1 3.497 0.020 . 1 . . . . . 149 ARG HA . 51012 1 1142 . 1 . 1 152 152 ARG HB2 H 1 1.688 0.020 . 2 . . . . . 149 ARG HB2 . 51012 1 1143 . 1 . 1 152 152 ARG C C 13 175.752 0.400 . 1 . . . . . 149 ARG C . 51012 1 1144 . 1 . 1 152 152 ARG CA C 13 58.984 0.400 . 1 . . . . . 149 ARG CA . 51012 1 1145 . 1 . 1 152 152 ARG CB C 13 30.538 0.400 . 1 . . . . . 149 ARG CB . 51012 1 1146 . 1 . 1 152 152 ARG N N 15 119.498 0.400 . 1 . . . . . 149 ARG N . 51012 1 1147 . 1 . 1 153 153 GLN H H 1 7.819 0.020 . 1 . . . . . 150 GLN H . 51012 1 1148 . 1 . 1 153 153 GLN HA H 1 4.096 0.020 . 1 . . . . . 150 GLN HA . 51012 1 1149 . 1 . 1 153 153 GLN HB2 H 1 1.985 0.020 . 2 . . . . . 150 GLN HB2 . 51012 1 1150 . 1 . 1 153 153 GLN HB3 H 1 1.657 0.020 . 2 . . . . . 150 GLN HB3 . 51012 1 1151 . 1 . 1 153 153 GLN C C 13 177.053 0.400 . 1 . . . . . 150 GLN C . 51012 1 1152 . 1 . 1 153 153 GLN CA C 13 57.381 0.400 . 1 . . . . . 150 GLN CA . 51012 1 1153 . 1 . 1 153 153 GLN CB C 13 28.623 0.400 . 1 . . . . . 150 GLN CB . 51012 1 1154 . 1 . 1 153 153 GLN N N 15 124.262 0.400 . 1 . . . . . 150 GLN N . 51012 1 1155 . 1 . 1 154 154 GLY H H 1 8.932 0.020 . 1 . . . . . 151 GLY H . 51012 1 1156 . 1 . 1 154 154 GLY HA2 H 1 4.123 0.020 . 2 . . . . . 151 GLY HA2 . 51012 1 1157 . 1 . 1 154 154 GLY HA3 H 1 3.844 0.020 . 2 . . . . . 151 GLY HA3 . 51012 1 1158 . 1 . 1 154 154 GLY C C 13 173.457 0.400 . 1 . . . . . 151 GLY C . 51012 1 1159 . 1 . 1 154 154 GLY CA C 13 46.926 0.400 . 1 . . . . . 151 GLY CA . 51012 1 1160 . 1 . 1 154 154 GLY N N 15 115.334 0.400 . 1 . . . . . 151 GLY N . 51012 1 1161 . 1 . 1 155 155 VAL H H 1 7.047 0.020 . 1 . . . . . 152 VAL H . 51012 1 1162 . 1 . 1 155 155 VAL HA H 1 3.238 0.020 . 1 . . . . . 152 VAL HA . 51012 1 1163 . 1 . 1 155 155 VAL HB H 1 1.823 0.020 . 1 . . . . . 152 VAL HB . 51012 1 1164 . 1 . 1 155 155 VAL C C 13 176.583 0.400 . 1 . . . . . 152 VAL C . 51012 1 1165 . 1 . 1 155 155 VAL CA C 13 68.280 0.400 . 1 . . . . . 152 VAL CA . 51012 1 1166 . 1 . 1 155 155 VAL CB C 13 31.485 0.400 . 1 . . . . . 152 VAL CB . 51012 1 1167 . 1 . 1 155 155 VAL N N 15 120.559 0.400 . 1 . . . . . 152 VAL N . 51012 1 1168 . 1 . 1 156 156 ASP H H 1 7.957 0.020 . 1 . . . . . 153 ASP H . 51012 1 1169 . 1 . 1 156 156 ASP HA H 1 3.871 0.020 . 1 . . . . . 153 ASP HA . 51012 1 1170 . 1 . 1 156 156 ASP HB2 H 1 2.206 0.020 . 2 . . . . . 153 ASP HB2 . 51012 1 1171 . 1 . 1 156 156 ASP HB3 H 1 1.874 0.020 . 2 . . . . . 153 ASP HB3 . 51012 1 1172 . 1 . 1 156 156 ASP C C 13 177.205 0.400 . 1 . . . . . 153 ASP C . 51012 1 1173 . 1 . 1 156 156 ASP CA C 13 57.494 0.400 . 1 . . . . . 153 ASP CA . 51012 1 1174 . 1 . 1 156 156 ASP CB C 13 39.367 0.400 . 1 . . . . . 153 ASP CB . 51012 1 1175 . 1 . 1 156 156 ASP N N 15 117.049 0.400 . 1 . . . . . 153 ASP N . 51012 1 1176 . 1 . 1 157 157 ASP H H 1 8.057 0.020 . 1 . . . . . 154 ASP H . 51012 1 1177 . 1 . 1 157 157 ASP HA H 1 4.165 0.020 . 1 . . . . . 154 ASP HA . 51012 1 1178 . 1 . 1 157 157 ASP HB2 H 1 2.498 0.020 . 2 . . . . . 154 ASP HB2 . 51012 1 1179 . 1 . 1 157 157 ASP C C 13 179.368 0.400 . 1 . . . . . 154 ASP C . 51012 1 1180 . 1 . 1 157 157 ASP CA C 13 57.344 0.400 . 1 . . . . . 154 ASP CA . 51012 1 1181 . 1 . 1 157 157 ASP CB C 13 40.172 0.400 . 1 . . . . . 154 ASP CB . 51012 1 1182 . 1 . 1 157 157 ASP N N 15 116.240 0.400 . 1 . . . . . 154 ASP N . 51012 1 1183 . 1 . 1 158 158 ALA H H 1 8.632 0.020 . 1 . . . . . 155 ALA H . 51012 1 1184 . 1 . 1 158 158 ALA HA H 1 3.758 0.020 . 1 . . . . . 155 ALA HA . 51012 1 1185 . 1 . 1 158 158 ALA HB1 H 1 1.163 0.020 . 1 . . . . . 155 ALA HB1 . 51012 1 1186 . 1 . 1 158 158 ALA HB2 H 1 1.163 0.020 . 1 . . . . . 155 ALA HB2 . 51012 1 1187 . 1 . 1 158 158 ALA HB3 H 1 1.163 0.020 . 1 . . . . . 155 ALA HB3 . 51012 1 1188 . 1 . 1 158 158 ALA C C 13 177.804 0.400 . 1 . . . . . 155 ALA C . 51012 1 1189 . 1 . 1 158 158 ALA CA C 13 56.385 0.400 . 1 . . . . . 155 ALA CA . 51012 1 1190 . 1 . 1 158 158 ALA CB C 13 17.446 0.400 . 1 . . . . . 155 ALA CB . 51012 1 1191 . 1 . 1 158 158 ALA N N 15 124.826 0.400 . 1 . . . . . 155 ALA N . 51012 1 1192 . 1 . 1 159 159 PHE H H 1 7.238 0.020 . 1 . . . . . 156 PHE H . 51012 1 1193 . 1 . 1 159 159 PHE HA H 1 3.955 0.020 . 1 . . . . . 156 PHE HA . 51012 1 1194 . 1 . 1 159 159 PHE HB2 H 1 2.895 0.020 . 2 . . . . . 156 PHE HB2 . 51012 1 1195 . 1 . 1 159 159 PHE HB3 H 1 2.681 0.020 . 2 . . . . . 156 PHE HB3 . 51012 1 1196 . 1 . 1 159 159 PHE C C 13 178.103 0.400 . 1 . . . . . 156 PHE C . 51012 1 1197 . 1 . 1 159 159 PHE CA C 13 63.002 0.400 . 1 . . . . . 156 PHE CA . 51012 1 1198 . 1 . 1 159 159 PHE CB C 13 39.410 0.400 . 1 . . . . . 156 PHE CB . 51012 1 1199 . 1 . 1 159 159 PHE N N 15 112.881 0.400 . 1 . . . . . 156 PHE N . 51012 1 1200 . 1 . 1 160 160 TYR H H 1 9.593 0.020 . 1 . . . . . 157 TYR H . 51012 1 1201 . 1 . 1 160 160 TYR HA H 1 4.349 0.020 . 1 . . . . . 157 TYR HA . 51012 1 1202 . 1 . 1 160 160 TYR HB2 H 1 3.316 0.020 . 2 . . . . . 157 TYR HB2 . 51012 1 1203 . 1 . 1 160 160 TYR C C 13 179.000 0.400 . 1 . . . . . 157 TYR C . 51012 1 1204 . 1 . 1 160 160 TYR CA C 13 58.694 0.400 . 1 . . . . . 157 TYR CA . 51012 1 1205 . 1 . 1 160 160 TYR CB C 13 35.473 0.400 . 1 . . . . . 157 TYR CB . 51012 1 1206 . 1 . 1 160 160 TYR N N 15 119.572 0.400 . 1 . . . . . 157 TYR N . 51012 1 1207 . 1 . 1 161 161 THR H H 1 8.612 0.020 . 1 . . . . . 158 THR H . 51012 1 1208 . 1 . 1 161 161 THR HA H 1 4.258 0.020 . 1 . . . . . 158 THR HA . 51012 1 1209 . 1 . 1 161 161 THR HG21 H 1 1.217 0.020 . 1 . . . . . 158 THR HG21 . 51012 1 1210 . 1 . 1 161 161 THR HG22 H 1 1.217 0.020 . 1 . . . . . 158 THR HG22 . 51012 1 1211 . 1 . 1 161 161 THR HG23 H 1 1.217 0.020 . 1 . . . . . 158 THR HG23 . 51012 1 1212 . 1 . 1 161 161 THR C C 13 175.688 0.400 . 1 . . . . . 158 THR C . 51012 1 1213 . 1 . 1 161 161 THR CA C 13 67.628 0.400 . 1 . . . . . 158 THR CA . 51012 1 1214 . 1 . 1 161 161 THR CB C 13 66.878 0.400 . 1 . . . . . 158 THR CB . 51012 1 1215 . 1 . 1 161 161 THR N N 15 116.453 0.400 . 1 . . . . . 158 THR N . 51012 1 1216 . 1 . 1 162 162 LEU H H 1 7.297 0.020 . 1 . . . . . 159 LEU H . 51012 1 1217 . 1 . 1 162 162 LEU HA H 1 3.959 0.020 . 1 . . . . . 159 LEU HA . 51012 1 1218 . 1 . 1 162 162 LEU HB2 H 1 1.292 0.020 . 2 . . . . . 159 LEU HB2 . 51012 1 1219 . 1 . 1 162 162 LEU HD11 H 1 0.747 0.020 . 2 . . . . . 159 LEU HD11 . 51012 1 1220 . 1 . 1 162 162 LEU HD12 H 1 0.747 0.020 . 2 . . . . . 159 LEU HD12 . 51012 1 1221 . 1 . 1 162 162 LEU HD13 H 1 0.747 0.020 . 2 . . . . . 159 LEU HD13 . 51012 1 1222 . 1 . 1 162 162 LEU C C 13 177.680 0.400 . 1 . . . . . 159 LEU C . 51012 1 1223 . 1 . 1 162 162 LEU CA C 13 58.053 0.400 . 1 . . . . . 159 LEU CA . 51012 1 1224 . 1 . 1 162 162 LEU CB C 13 40.276 0.400 . 1 . . . . . 159 LEU CB . 51012 1 1225 . 1 . 1 162 162 LEU N N 15 121.877 0.400 . 1 . . . . . 159 LEU N . 51012 1 1226 . 1 . 1 163 163 VAL H H 1 7.677 0.020 . 1 . . . . . 160 VAL H . 51012 1 1227 . 1 . 1 163 163 VAL HA H 1 3.135 0.020 . 1 . . . . . 160 VAL HA . 51012 1 1228 . 1 . 1 163 163 VAL HG11 H 1 0.076 0.020 . 2 . . . . . 160 VAL HG11 . 51012 1 1229 . 1 . 1 163 163 VAL HG12 H 1 0.076 0.020 . 2 . . . . . 160 VAL HG12 . 51012 1 1230 . 1 . 1 163 163 VAL HG13 H 1 0.076 0.020 . 2 . . . . . 160 VAL HG13 . 51012 1 1231 . 1 . 1 163 163 VAL HG21 H 1 0.592 0.020 . 2 . . . . . 160 VAL HG21 . 51012 1 1232 . 1 . 1 163 163 VAL HG22 H 1 0.592 0.020 . 2 . . . . . 160 VAL HG22 . 51012 1 1233 . 1 . 1 163 163 VAL HG23 H 1 0.592 0.020 . 2 . . . . . 160 VAL HG23 . 51012 1 1234 . 1 . 1 163 163 VAL C C 13 177.564 0.400 . 1 . . . . . 160 VAL C . 51012 1 1235 . 1 . 1 163 163 VAL CA C 13 67.601 0.400 . 1 . . . . . 160 VAL CA . 51012 1 1236 . 1 . 1 163 163 VAL CB C 13 30.705 0.400 . 1 . . . . . 160 VAL CB . 51012 1 1237 . 1 . 1 163 163 VAL N N 15 119.640 0.400 . 1 . . . . . 160 VAL N . 51012 1 1238 . 1 . 1 164 164 ARG H H 1 8.194 0.020 . 1 . . . . . 161 ARG H . 51012 1 1239 . 1 . 1 164 164 ARG HA H 1 3.821 0.020 . 1 . . . . . 161 ARG HA . 51012 1 1240 . 1 . 1 164 164 ARG HB2 H 1 1.867 0.020 . 2 . . . . . 161 ARG HB2 . 51012 1 1241 . 1 . 1 164 164 ARG C C 13 179.659 0.400 . 1 . . . . . 161 ARG C . 51012 1 1242 . 1 . 1 164 164 ARG CA C 13 60.905 0.400 . 1 . . . . . 161 ARG CA . 51012 1 1243 . 1 . 1 164 164 ARG CB C 13 29.462 0.400 . 1 . . . . . 161 ARG CB . 51012 1 1244 . 1 . 1 164 164 ARG N N 15 118.972 0.400 . 1 . . . . . 161 ARG N . 51012 1 1245 . 1 . 1 165 165 GLU H H 1 8.325 0.020 . 1 . . . . . 162 GLU H . 51012 1 1246 . 1 . 1 165 165 GLU HA H 1 4.128 0.020 . 1 . . . . . 162 GLU HA . 51012 1 1247 . 1 . 1 165 165 GLU HB2 H 1 2.496 0.020 . 2 . . . . . 162 GLU HB2 . 51012 1 1248 . 1 . 1 165 165 GLU HG2 H 1 2.115 0.020 . 2 . . . . . 162 GLU HG2 . 51012 1 1249 . 1 . 1 165 165 GLU C C 13 179.628 0.400 . 1 . . . . . 162 GLU C . 51012 1 1250 . 1 . 1 165 165 GLU CA C 13 58.984 0.400 . 1 . . . . . 162 GLU CA . 51012 1 1251 . 1 . 1 165 165 GLU CB C 13 30.195 0.400 . 1 . . . . . 162 GLU CB . 51012 1 1252 . 1 . 1 165 165 GLU N N 15 119.535 0.400 . 1 . . . . . 162 GLU N . 51012 1 1253 . 1 . 1 166 166 ILE H H 1 8.375 0.020 . 1 . . . . . 163 ILE H . 51012 1 1254 . 1 . 1 166 166 ILE HA H 1 3.687 0.020 . 1 . . . . . 163 ILE HA . 51012 1 1255 . 1 . 1 166 166 ILE HB H 1 2.071 0.020 . 1 . . . . . 163 ILE HB . 51012 1 1256 . 1 . 1 166 166 ILE C C 13 178.635 0.400 . 1 . . . . . 163 ILE C . 51012 1 1257 . 1 . 1 166 166 ILE CA C 13 66.282 0.400 . 1 . . . . . 163 ILE CA . 51012 1 1258 . 1 . 1 166 166 ILE CB C 13 37.859 0.400 . 1 . . . . . 163 ILE CB . 51012 1 1259 . 1 . 1 166 166 ILE N N 15 123.069 0.400 . 1 . . . . . 163 ILE N . 51012 1 1260 . 1 . 1 167 167 ARG H H 1 8.612 0.020 . 1 . . . . . 164 ARG H . 51012 1 1261 . 1 . 1 167 167 ARG HA H 1 4.021 0.020 . 1 . . . . . 164 ARG HA . 51012 1 1262 . 1 . 1 167 167 ARG HB2 H 1 1.998 0.020 . 2 . . . . . 164 ARG HB2 . 51012 1 1263 . 1 . 1 167 167 ARG C C 13 178.924 0.400 . 1 . . . . . 164 ARG C . 51012 1 1264 . 1 . 1 167 167 ARG CA C 13 60.254 0.400 . 1 . . . . . 164 ARG CA . 51012 1 1265 . 1 . 1 167 167 ARG CB C 13 30.651 0.400 . 1 . . . . . 164 ARG CB . 51012 1 1266 . 1 . 1 167 167 ARG N N 15 119.389 0.400 . 1 . . . . . 164 ARG N . 51012 1 1267 . 1 . 1 168 168 LYS H H 1 7.806 0.020 . 1 . . . . . 165 LYS H . 51012 1 1268 . 1 . 1 168 168 LYS HA H 1 4.151 0.020 . 1 . . . . . 165 LYS HA . 51012 1 1269 . 1 . 1 168 168 LYS HB2 H 1 1.952 0.020 . 2 . . . . . 165 LYS HB2 . 51012 1 1270 . 1 . 1 168 168 LYS C C 13 178.407 0.400 . 1 . . . . . 165 LYS C . 51012 1 1271 . 1 . 1 168 168 LYS CA C 13 59.001 0.400 . 1 . . . . . 165 LYS CA . 51012 1 1272 . 1 . 1 168 168 LYS CB C 13 32.661 0.400 . 1 . . . . . 165 LYS CB . 51012 1 1273 . 1 . 1 168 168 LYS N N 15 117.174 0.400 . 1 . . . . . 165 LYS N . 51012 1 1274 . 1 . 1 169 169 HIS H H 1 7.824 0.020 . 1 . . . . . 166 HIS H . 51012 1 1275 . 1 . 1 169 169 HIS HA H 1 4.488 0.020 . 1 . . . . . 166 HIS HA . 51012 1 1276 . 1 . 1 169 169 HIS HB2 H 1 3.592 0.020 . 2 . . . . . 166 HIS HB2 . 51012 1 1277 . 1 . 1 169 169 HIS HB3 H 1 3.327 0.020 . 2 . . . . . 166 HIS HB3 . 51012 1 1278 . 1 . 1 169 169 HIS C C 13 176.117 0.400 . 1 . . . . . 166 HIS C . 51012 1 1279 . 1 . 1 169 169 HIS CA C 13 58.289 0.400 . 1 . . . . . 166 HIS CA . 51012 1 1280 . 1 . 1 169 169 HIS CB C 13 30.144 0.400 . 1 . . . . . 166 HIS CB . 51012 1 1281 . 1 . 1 169 169 HIS N N 15 117.799 0.400 . 1 . . . . . 166 HIS N . 51012 1 1282 . 1 . 1 170 170 LYS H H 1 8.028 0.020 . 1 . . . . . 167 LYS H . 51012 1 1283 . 1 . 1 170 170 LYS HA H 1 4.323 0.020 . 1 . . . . . 167 LYS HA . 51012 1 1284 . 1 . 1 170 170 LYS HB2 H 1 2.019 0.020 . 2 . . . . . 167 LYS HB2 . 51012 1 1285 . 1 . 1 170 170 LYS C C 13 177.030 0.400 . 1 . . . . . 167 LYS C . 51012 1 1286 . 1 . 1 170 170 LYS CA C 13 57.588 0.400 . 1 . . . . . 167 LYS CA . 51012 1 1287 . 1 . 1 170 170 LYS CB C 13 33.380 0.400 . 1 . . . . . 167 LYS CB . 51012 1 1288 . 1 . 1 170 170 LYS N N 15 118.958 0.400 . 1 . . . . . 167 LYS N . 51012 1 1289 . 1 . 1 171 171 GLU H H 1 7.872 0.020 . 1 . . . . . 168 GLU H . 51012 1 1290 . 1 . 1 171 171 GLU HA H 1 4.350 0.020 . 1 . . . . . 168 GLU HA . 51012 1 1291 . 1 . 1 171 171 GLU HB2 H 1 2.114 0.020 . 2 . . . . . 168 GLU HB2 . 51012 1 1292 . 1 . 1 171 171 GLU C C 13 175.618 0.400 . 1 . . . . . 168 GLU C . 51012 1 1293 . 1 . 1 171 171 GLU CA C 13 56.651 0.400 . 1 . . . . . 168 GLU CA . 51012 1 1294 . 1 . 1 171 171 GLU CB C 13 30.000 0.400 . 1 . . . . . 168 GLU CB . 51012 1 1295 . 1 . 1 171 171 GLU N N 15 119.686 0.400 . 1 . . . . . 168 GLU N . 51012 1 1296 . 1 . 1 172 172 LYS H H 1 7.615 0.020 . 1 . . . . . 169 LYS H . 51012 1 1297 . 1 . 1 172 172 LYS CA C 13 58.115 0.400 . 1 . . . . . 169 LYS CA . 51012 1 1298 . 1 . 1 172 172 LYS CB C 13 33.544 0.400 . 1 . . . . . 169 LYS CB . 51012 1 1299 . 1 . 1 172 172 LYS N N 15 126.494 0.400 . 1 . . . . . 169 LYS N . 51012 1 stop_ save_