data_6418 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6418 _Entry.Title ; Backbone 1H, 13C and 15N resonance assignments for the Mg2+-bound form of the Ca2+-binding photoprotein aequorin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-12-09 _Entry.Accession_date 2004-12-10 _Entry.Last_release_date 2005-07-26 _Entry.Original_release_date 2005-07-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Wakana Ohashi . . . 6418 2 Satoshi Inouye . . . 6418 3 Toshio Yamazaki . . . 6418 4 Yukiko Doi-katayama . . . 6418 5 Shigeyuki Yokoyama . . . 6418 6 Hiroshi Hirota . . . 6418 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6418 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 540 6418 '15N chemical shifts' 179 6418 '1H chemical shifts' 179 6418 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-07-26 2004-12-09 original author . 6418 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6418 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Backbone 1H, 13C and 15N resonance assignments for the Mg2+ -bound form of the Ca2+ -binding photoprotein aequorin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 4 _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 375 _Citation.Page_last 376 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wakana Ohashi . . . 6418 1 2 Satoshi Inouye . . . 6418 1 3 Toshio Yamazaki . . . 6418 1 4 Yukiko Doi-Katayama . . . 6418 1 5 Shigeyuki Yokoyama . . . 6418 1 6 Hiroshi Hirota . . . 6418 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID aequorin 6418 1 calcium 6418 1 EF-hand 6418 1 magnesium 6418 1 photoprotein 6418 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_aequorin _Assembly.Sf_category assembly _Assembly.Sf_framecode aequorin _Assembly.Entry_ID 6418 _Assembly.ID 1 _Assembly.Name 'aequorin/Mg2+-bound state' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6418 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 aequorin 1 $aequorin-protein . . . native . . . . . 6418 1 2 Mg2+ 2 $MG . . . native . . . . . 6418 1 3 CZH 3 $CZH . . . native . . . . . 6418 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID aequorin abbreviation 6418 1 'aequorin/Mg2+-bound state' system 6418 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_aequorin-protein _Entity.Sf_category entity _Entity.Sf_framecode aequorin-protein _Entity.Entry_ID 6418 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name aequorin _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 ; ANSKLTSDFDNPRWIGRHKH MFNFLDVNHNGKISLDEMVY KASDIVINNLGATPEQAKRH KDAVEAFFGGAGMKYGVETD WPAYIEGWKKLATDELEKYA KNEPTLIRIWGDALFDIVDK DQNGAITLDEWKAYTKAAGI IQSSEDCEETFRVCDIDESG QLDVDEMTRQHLGFWYTMDP ACEKLYGGAVP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 191 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1EJ3 . "Crystal Structure Of Aequorin" . . . . . 100.00 191 100.00 100.00 2.23e-139 . . . . 6418 1 2 no PDB 1UHH . "Crystal Structure Of Cp-Aequorin" . . . . . 100.00 191 97.38 97.38 4.21e-134 . . . . 6418 1 3 no PDB 1UHI . "Crystal Structure Of I-aequorin" . . . . . 100.00 191 100.00 100.00 2.23e-139 . . . . 6418 1 4 no PDB 1UHJ . "Crystal Structure Of Br-Aequorin" . . . . . 100.00 191 97.38 97.38 4.21e-134 . . . . 6418 1 5 no PDB 1UHK . "Crystal Structure Of N-Aequorin" . . . . . 100.00 191 100.00 100.00 2.23e-139 . . . . 6418 1 6 no DBJ BAC81729 . "apoaequorin [Aequorea victoria]" . . . . . 98.43 196 99.47 99.47 2.17e-136 . . . . 6418 1 7 no DBJ BAC81731 . "apoaequorin [Aequorea victoria]" . . . . . 98.43 196 100.00 100.00 1.68e-137 . . . . 6418 1 8 no DBJ BAC81732 . "apoaequorin [Aequorea victoria]" . . . . . 98.43 196 98.94 98.94 3.19e-135 . . . . 6418 1 9 no GB AAA27717 . "aequorin 2, partial [Aequorea victoria]" . . . . . 92.67 177 99.44 100.00 1.10e-127 . . . . 6418 1 10 no GB AAA27718 . "aequorin 3, partial [Aequorea victoria]" . . . . . 92.67 177 98.31 98.87 3.31e-125 . . . . 6418 1 11 no GB AAA27719 . "aequorin precursor [Aequorea victoria]" . . . . . 98.43 196 100.00 100.00 1.68e-137 . . . . 6418 1 12 no GB AAA27720 . "aequorin [Aequorea victoria]" . . . . . 98.43 196 100.00 100.00 1.68e-137 . . . . 6418 1 13 no GB AAT11852 . "aequorin [Aequorea victoria]" . . . . . 100.00 199 98.95 99.48 1.37e-137 . . . . 6418 1 14 no SP P02592 . "RecName: Full=Aequorin-2; Flags: Precursor [Aequorea victoria]" . . . . . 98.43 196 100.00 100.00 1.68e-137 . . . . 6418 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID aequorin abbreviation 6418 1 aequorin common 6418 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 6418 1 2 . ASN . 6418 1 3 . SER . 6418 1 4 . LYS . 6418 1 5 . LEU . 6418 1 6 . THR . 6418 1 7 . SER . 6418 1 8 . ASP . 6418 1 9 . PHE . 6418 1 10 . ASP . 6418 1 11 . ASN . 6418 1 12 . PRO . 6418 1 13 . ARG . 6418 1 14 . TRP . 6418 1 15 . ILE . 6418 1 16 . GLY . 6418 1 17 . ARG . 6418 1 18 . HIS . 6418 1 19 . LYS . 6418 1 20 . HIS . 6418 1 21 . MET . 6418 1 22 . PHE . 6418 1 23 . ASN . 6418 1 24 . PHE . 6418 1 25 . LEU . 6418 1 26 . ASP . 6418 1 27 . VAL . 6418 1 28 . ASN . 6418 1 29 . HIS . 6418 1 30 . ASN . 6418 1 31 . GLY . 6418 1 32 . LYS . 6418 1 33 . ILE . 6418 1 34 . SER . 6418 1 35 . LEU . 6418 1 36 . ASP . 6418 1 37 . GLU . 6418 1 38 . MET . 6418 1 39 . VAL . 6418 1 40 . TYR . 6418 1 41 . LYS . 6418 1 42 . ALA . 6418 1 43 . SER . 6418 1 44 . ASP . 6418 1 45 . ILE . 6418 1 46 . VAL . 6418 1 47 . ILE . 6418 1 48 . ASN . 6418 1 49 . ASN . 6418 1 50 . LEU . 6418 1 51 . GLY . 6418 1 52 . ALA . 6418 1 53 . THR . 6418 1 54 . PRO . 6418 1 55 . GLU . 6418 1 56 . GLN . 6418 1 57 . ALA . 6418 1 58 . LYS . 6418 1 59 . ARG . 6418 1 60 . HIS . 6418 1 61 . LYS . 6418 1 62 . ASP . 6418 1 63 . ALA . 6418 1 64 . VAL . 6418 1 65 . GLU . 6418 1 66 . ALA . 6418 1 67 . PHE . 6418 1 68 . PHE . 6418 1 69 . GLY . 6418 1 70 . GLY . 6418 1 71 . ALA . 6418 1 72 . GLY . 6418 1 73 . MET . 6418 1 74 . LYS . 6418 1 75 . TYR . 6418 1 76 . GLY . 6418 1 77 . VAL . 6418 1 78 . GLU . 6418 1 79 . THR . 6418 1 80 . ASP . 6418 1 81 . TRP . 6418 1 82 . PRO . 6418 1 83 . ALA . 6418 1 84 . TYR . 6418 1 85 . ILE . 6418 1 86 . GLU . 6418 1 87 . GLY . 6418 1 88 . TRP . 6418 1 89 . LYS . 6418 1 90 . LYS . 6418 1 91 . LEU . 6418 1 92 . ALA . 6418 1 93 . THR . 6418 1 94 . ASP . 6418 1 95 . GLU . 6418 1 96 . LEU . 6418 1 97 . GLU . 6418 1 98 . LYS . 6418 1 99 . TYR . 6418 1 100 . ALA . 6418 1 101 . LYS . 6418 1 102 . ASN . 6418 1 103 . GLU . 6418 1 104 . PRO . 6418 1 105 . THR . 6418 1 106 . LEU . 6418 1 107 . ILE . 6418 1 108 . ARG . 6418 1 109 . ILE . 6418 1 110 . TRP . 6418 1 111 . GLY . 6418 1 112 . ASP . 6418 1 113 . ALA . 6418 1 114 . LEU . 6418 1 115 . PHE . 6418 1 116 . ASP . 6418 1 117 . ILE . 6418 1 118 . VAL . 6418 1 119 . ASP . 6418 1 120 . LYS . 6418 1 121 . ASP . 6418 1 122 . GLN . 6418 1 123 . ASN . 6418 1 124 . GLY . 6418 1 125 . ALA . 6418 1 126 . ILE . 6418 1 127 . THR . 6418 1 128 . LEU . 6418 1 129 . ASP . 6418 1 130 . GLU . 6418 1 131 . TRP . 6418 1 132 . LYS . 6418 1 133 . ALA . 6418 1 134 . TYR . 6418 1 135 . THR . 6418 1 136 . LYS . 6418 1 137 . ALA . 6418 1 138 . ALA . 6418 1 139 . GLY . 6418 1 140 . ILE . 6418 1 141 . ILE . 6418 1 142 . GLN . 6418 1 143 . SER . 6418 1 144 . SER . 6418 1 145 . GLU . 6418 1 146 . ASP . 6418 1 147 . CYS . 6418 1 148 . GLU . 6418 1 149 . GLU . 6418 1 150 . THR . 6418 1 151 . PHE . 6418 1 152 . ARG . 6418 1 153 . VAL . 6418 1 154 . CYS . 6418 1 155 . ASP . 6418 1 156 . ILE . 6418 1 157 . ASP . 6418 1 158 . GLU . 6418 1 159 . SER . 6418 1 160 . GLY . 6418 1 161 . GLN . 6418 1 162 . LEU . 6418 1 163 . ASP . 6418 1 164 . VAL . 6418 1 165 . ASP . 6418 1 166 . GLU . 6418 1 167 . MET . 6418 1 168 . THR . 6418 1 169 . ARG . 6418 1 170 . GLN . 6418 1 171 . HIS . 6418 1 172 . LEU . 6418 1 173 . GLY . 6418 1 174 . PHE . 6418 1 175 . TRP . 6418 1 176 . TYR . 6418 1 177 . THR . 6418 1 178 . MET . 6418 1 179 . ASP . 6418 1 180 . PRO . 6418 1 181 . ALA . 6418 1 182 . CYS . 6418 1 183 . GLU . 6418 1 184 . LYS . 6418 1 185 . LEU . 6418 1 186 . TYR . 6418 1 187 . GLY . 6418 1 188 . GLY . 6418 1 189 . ALA . 6418 1 190 . VAL . 6418 1 191 . PRO . 6418 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 . ALA 1 1 6418 1 . ASN 2 2 6418 1 . SER 3 3 6418 1 . LYS 4 4 6418 1 . LEU 5 5 6418 1 . THR 6 6 6418 1 . SER 7 7 6418 1 . ASP 8 8 6418 1 . PHE 9 9 6418 1 . ASP 10 10 6418 1 . ASN 11 11 6418 1 . PRO 12 12 6418 1 . ARG 13 13 6418 1 . TRP 14 14 6418 1 . ILE 15 15 6418 1 . GLY 16 16 6418 1 . ARG 17 17 6418 1 . HIS 18 18 6418 1 . LYS 19 19 6418 1 . HIS 20 20 6418 1 . MET 21 21 6418 1 . PHE 22 22 6418 1 . ASN 23 23 6418 1 . PHE 24 24 6418 1 . LEU 25 25 6418 1 . ASP 26 26 6418 1 . VAL 27 27 6418 1 . ASN 28 28 6418 1 . HIS 29 29 6418 1 . ASN 30 30 6418 1 . GLY 31 31 6418 1 . LYS 32 32 6418 1 . ILE 33 33 6418 1 . SER 34 34 6418 1 . LEU 35 35 6418 1 . ASP 36 36 6418 1 . GLU 37 37 6418 1 . MET 38 38 6418 1 . VAL 39 39 6418 1 . TYR 40 40 6418 1 . LYS 41 41 6418 1 . ALA 42 42 6418 1 . SER 43 43 6418 1 . ASP 44 44 6418 1 . ILE 45 45 6418 1 . VAL 46 46 6418 1 . ILE 47 47 6418 1 . ASN 48 48 6418 1 . ASN 49 49 6418 1 . LEU 50 50 6418 1 . GLY 51 51 6418 1 . ALA 52 52 6418 1 . THR 53 53 6418 1 . PRO 54 54 6418 1 . GLU 55 55 6418 1 . GLN 56 56 6418 1 . ALA 57 57 6418 1 . LYS 58 58 6418 1 . ARG 59 59 6418 1 . HIS 60 60 6418 1 . LYS 61 61 6418 1 . ASP 62 62 6418 1 . ALA 63 63 6418 1 . VAL 64 64 6418 1 . GLU 65 65 6418 1 . ALA 66 66 6418 1 . PHE 67 67 6418 1 . PHE 68 68 6418 1 . GLY 69 69 6418 1 . GLY 70 70 6418 1 . ALA 71 71 6418 1 . GLY 72 72 6418 1 . MET 73 73 6418 1 . LYS 74 74 6418 1 . TYR 75 75 6418 1 . GLY 76 76 6418 1 . VAL 77 77 6418 1 . GLU 78 78 6418 1 . THR 79 79 6418 1 . ASP 80 80 6418 1 . TRP 81 81 6418 1 . PRO 82 82 6418 1 . ALA 83 83 6418 1 . TYR 84 84 6418 1 . ILE 85 85 6418 1 . GLU 86 86 6418 1 . GLY 87 87 6418 1 . TRP 88 88 6418 1 . LYS 89 89 6418 1 . LYS 90 90 6418 1 . LEU 91 91 6418 1 . ALA 92 92 6418 1 . THR 93 93 6418 1 . ASP 94 94 6418 1 . GLU 95 95 6418 1 . LEU 96 96 6418 1 . GLU 97 97 6418 1 . LYS 98 98 6418 1 . TYR 99 99 6418 1 . ALA 100 100 6418 1 . LYS 101 101 6418 1 . ASN 102 102 6418 1 . GLU 103 103 6418 1 . PRO 104 104 6418 1 . THR 105 105 6418 1 . LEU 106 106 6418 1 . ILE 107 107 6418 1 . ARG 108 108 6418 1 . ILE 109 109 6418 1 . TRP 110 110 6418 1 . GLY 111 111 6418 1 . ASP 112 112 6418 1 . ALA 113 113 6418 1 . LEU 114 114 6418 1 . PHE 115 115 6418 1 . ASP 116 116 6418 1 . ILE 117 117 6418 1 . VAL 118 118 6418 1 . ASP 119 119 6418 1 . LYS 120 120 6418 1 . ASP 121 121 6418 1 . GLN 122 122 6418 1 . ASN 123 123 6418 1 . GLY 124 124 6418 1 . ALA 125 125 6418 1 . ILE 126 126 6418 1 . THR 127 127 6418 1 . LEU 128 128 6418 1 . ASP 129 129 6418 1 . GLU 130 130 6418 1 . TRP 131 131 6418 1 . LYS 132 132 6418 1 . ALA 133 133 6418 1 . TYR 134 134 6418 1 . THR 135 135 6418 1 . LYS 136 136 6418 1 . ALA 137 137 6418 1 . ALA 138 138 6418 1 . GLY 139 139 6418 1 . ILE 140 140 6418 1 . ILE 141 141 6418 1 . GLN 142 142 6418 1 . SER 143 143 6418 1 . SER 144 144 6418 1 . GLU 145 145 6418 1 . ASP 146 146 6418 1 . CYS 147 147 6418 1 . GLU 148 148 6418 1 . GLU 149 149 6418 1 . THR 150 150 6418 1 . PHE 151 151 6418 1 . ARG 152 152 6418 1 . VAL 153 153 6418 1 . CYS 154 154 6418 1 . ASP 155 155 6418 1 . ILE 156 156 6418 1 . ASP 157 157 6418 1 . GLU 158 158 6418 1 . SER 159 159 6418 1 . GLY 160 160 6418 1 . GLN 161 161 6418 1 . LEU 162 162 6418 1 . ASP 163 163 6418 1 . VAL 164 164 6418 1 . ASP 165 165 6418 1 . GLU 166 166 6418 1 . MET 167 167 6418 1 . THR 168 168 6418 1 . ARG 169 169 6418 1 . GLN 170 170 6418 1 . HIS 171 171 6418 1 . LEU 172 172 6418 1 . GLY 173 173 6418 1 . PHE 174 174 6418 1 . TRP 175 175 6418 1 . TYR 176 176 6418 1 . THR 177 177 6418 1 . MET 178 178 6418 1 . ASP 179 179 6418 1 . PRO 180 180 6418 1 . ALA 181 181 6418 1 . CYS 182 182 6418 1 . GLU 183 183 6418 1 . LYS 184 184 6418 1 . LEU 185 185 6418 1 . TYR 186 186 6418 1 . GLY 187 187 6418 1 . GLY 188 188 6418 1 . ALA 189 189 6418 1 . VAL 190 190 6418 1 . PRO 191 191 6418 1 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 6418 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MG . 6418 2 stop_ save_ save_CZH _Entity.Sf_category entity _Entity.Sf_framecode CZH _Entity.Entry_ID 6418 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CZH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CZH _Entity.Nonpolymer_comp_label $chem_comp_CZH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CZH . 6418 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6418 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $aequorin-protein . 168712 organism . 'aequorea aequorea' jellyfish . . Eukaryota Metazoa aequorea aequorea . . . . . . . . . . . . . . . . . . . . . 6418 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6418 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $aequorin-protein . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6418 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 6418 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 12:24:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 6418 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 6418 MG [Mg++] SMILES CACTVS 3.341 6418 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 6418 MG [Mg+2] SMILES ACDLabs 10.04 6418 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 6418 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6418 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 6418 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6418 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6418 MG stop_ save_ save_chem_comp_CZH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CZH _Chem_comp.Entry_ID 6418 _Chem_comp.ID CZH _Chem_comp.Provenance . _Chem_comp.Name C2-HYDROPEROXY-COELENTERAZINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CZH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-03-07 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CZH _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C26 H21 N3 O5' _Chem_comp.Formula_weight 455.462 _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 1EJ3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 10:28:56 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6418 CZH c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O SMILES 'OpenEye OEToolkits' 1.5.0 6418 CZH HOSWCJDTHOAORT-SANMLTNESA-N InChIKey InChI 1.03 6418 CZH InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1 InChI InChI 1.03 6418 CZH O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5 SMILES ACDLabs 10.04 6418 CZH OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O SMILES CACTVS 3.341 6418 CZH OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O SMILES_CANONICAL CACTVS 3.341 6418 CZH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)imidazo[3,2-a]pyrazin-3-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6418 CZH (2S)-8-benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 6418 CZH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 0 . . . . no no . . . . 48.985 . -4.949 . 32.757 . 0.131 -0.309 1.801 1 . 6418 CZH C2 . C2 . . C . . S 0 . . . . no no . . . . 48.410 . -3.704 . 32.345 . 1.485 -0.285 2.372 2 . 6418 CZH C3 . C3 . . C . . N 0 . . . . no no . . . . 47.410 . -4.138 . 31.211 . 2.391 -0.139 1.167 3 . 6418 CZH N4 . N4 . . N . . N 0 . . . . no no . . . . 47.492 . -5.443 . 31.088 . 1.560 -0.097 0.099 4 . 6418 CZH C5 . C5 . . C . . N 0 . . . . no no . . . . 46.729 . -6.310 . 30.143 . 1.838 0.024 -1.240 5 . 6418 CZH C6 . C6 . . C . . N 0 . . . . no no . . . . 46.976 . -7.656 . 30.188 . 0.834 0.046 -2.153 6 . 6418 CZH N7 . N7 . . N . . N 0 . . . . no no . . . . 47.981 . -8.177 . 31.168 . -0.454 -0.049 -1.790 7 . 6418 CZH C8 . C8 . . C . . N 0 . . . . no no . . . . 48.663 . -7.375 . 32.021 . -0.799 -0.168 -0.538 8 . 6418 CZH C9 . C9 . . C . . N 0 . . . . no no . . . . 48.409 . -5.884 . 31.994 . 0.244 -0.198 0.500 9 . 6418 CZH C10 . C10 . . C . . N 0 . . . . no no . . . . 47.649 . -3.027 . 33.530 . 1.648 0.909 3.314 10 . 6418 CZH C11 . C11 . . C . . N 0 . . . . yes no . . . . 47.088 . -1.658 . 33.204 . 0.703 0.763 4.479 11 . 6418 CZH C12 . C12 . . C . . N 0 . . . . yes no . . . . 47.957 . -0.517 . 32.998 . 1.113 0.100 5.621 12 . 6418 CZH C13 . C13 . . C . . N 0 . . . . yes no . . . . 47.412 . 0.761 . 32.686 . 0.248 -0.035 6.690 13 . 6418 CZH C14 . C14 . . C . . N 0 . . . . yes no . . . . 46.001 . 0.924 . 32.575 . -1.031 0.494 6.616 14 . 6418 CZH C15 . C15 . . C . . N 0 . . . . yes no . . . . 45.117 . -0.201 . 32.776 . -1.439 1.159 5.469 15 . 6418 CZH C16 . C16 . . C . . N 0 . . . . yes no . . . . 45.665 . -1.484 . 33.090 . -0.569 1.296 4.405 16 . 6418 CZH O17 . O17 . . O . . N 0 . . . . no no . . . . 45.520 . 2.167 . 32.274 . -1.883 0.363 7.667 17 . 6418 CZH O18 . O18 . . O . . N 0 . . . . no no . . . . 46.693 . -3.373 . 30.566 . 3.601 -0.074 1.159 18 . 6418 CZH C19 . C19 . . C . . N 0 . . . . yes no . . . . 46.316 . -8.630 . 29.319 . 1.170 0.180 -3.592 19 . 6418 CZH C20 . C20 . . C . . N 0 . . . . yes no . . . . 46.198 . -9.973 . 29.782 . 0.466 -0.554 -4.545 20 . 6418 CZH C21 . C21 . . C . . N 0 . . . . yes no . . . . 45.571 . -10.950 . 28.969 . 0.780 -0.427 -5.881 21 . 6418 CZH C22 . C22 . . C . . N 0 . . . . yes no . . . . 45.058 . -10.598 . 27.692 . 1.797 0.430 -6.278 22 . 6418 CZH C23 . C23 . . C . . N 0 . . . . yes no . . . . 45.169 . -9.263 . 27.213 . 2.501 1.162 -5.332 23 . 6418 CZH C24 . C24 . . C . . N 0 . . . . yes no . . . . 45.792 . -8.282 . 28.014 . 2.187 1.044 -3.994 24 . 6418 CZH O25 . O25 . . O . . N 0 . . . . no no . . . . 44.465 . -11.561 . 26.950 . 2.105 0.552 -7.596 25 . 6418 CZH C26 . C26 . . C . . N 0 . . . . no no . . . . 49.653 . -8.044 . 32.965 . -2.253 -0.275 -0.157 26 . 6418 CZH C27 . C27 . . C . . N 0 . . . . yes no . . . . 48.984 . -8.606 . 34.184 . -3.103 -0.219 -1.400 27 . 6418 CZH C28 . C28 . . C . . N 0 . . . . yes no . . . . 49.248 . -8.033 . 35.468 . -3.431 -1.384 -2.066 28 . 6418 CZH C29 . C29 . . C . . N 0 . . . . yes no . . . . 48.617 . -8.569 . 36.640 . -4.211 -1.333 -3.206 29 . 6418 CZH C30 . C30 . . C . . N 0 . . . . yes no . . . . 47.721 . -9.677 . 36.533 . -4.663 -0.116 -3.680 30 . 6418 CZH C31 . C31 . . C . . N 0 . . . . yes no . . . . 47.453 . -10.252 . 35.251 . -4.336 1.049 -3.013 31 . 6418 CZH C32 . C32 . . C . . N 0 . . . . yes no . . . . 48.078 . -9.724 . 34.083 . -3.560 0.997 -1.870 32 . 6418 CZH O33 . O33 . . O . . N 0 . . . . no no . . . . 49.557 . -2.888 . 31.948 . 1.760 -1.506 3.061 33 . 6418 CZH O34 . O34 . . O . . N 0 . . . . no no . . . . 49.513 . -2.380 . 30.619 . 1.581 -2.592 2.088 34 . 6418 CZH H5 . H5 . . H . . N 0 . . . . no no . . . . 45.982 . -5.956 . 29.411 . 2.863 0.105 -1.569 35 . 6418 CZH H101 . H101 . . H . . N 0 . . . . no no . . . . 46.844 . -3.698 . 33.911 . 2.674 0.944 3.681 36 . 6418 CZH H102 . H102 . . H . . N 0 . . . . no no . . . . 48.299 . -2.977 . 34.434 . 1.423 1.829 2.776 37 . 6418 CZH H12 . H12 . . H . . N 0 . . . . no no . . . . 49.051 . -0.623 . 33.080 . 2.109 -0.311 5.678 38 . 6418 CZH H13 . H13 . . H . . N 0 . . . . no no . . . . 48.081 . 1.623 . 32.530 . 0.568 -0.553 7.582 39 . 6418 CZH H15 . H15 . . H . . N 0 . . . . no no . . . . 44.024 . -0.080 . 32.689 . -2.436 1.572 5.410 40 . 6418 CZH H16 . H16 . . H . . N 0 . . . . no no . . . . 44.988 . -2.341 . 33.244 . -0.886 1.814 3.512 41 . 6418 CZH H17 . H17 . . H . . N 0 . . . . no no . . . . 44.579 . 2.275 . 32.200 . -1.749 1.134 8.235 42 . 6418 CZH H20 . H20 . . H . . N 0 . . . . no no . . . . 46.592 . -10.257 . 30.772 . -0.324 -1.222 -4.236 43 . 6418 CZH H21 . H21 . . H . . N 0 . . . . no no . . . . 45.482 . -11.988 . 29.331 . 0.235 -0.996 -6.620 44 . 6418 CZH H23 . H23 . . H . . N 0 . . . . no no . . . . 44.772 . -8.988 . 26.221 . 3.291 1.828 -5.644 45 . 6418 CZH H24 . H24 . . H . . N 0 . . . . no no . . . . 45.868 . -7.253 . 27.623 . 2.734 1.614 -3.258 46 . 6418 CZH H25 . H25 . . H . . N 0 . . . . no no . . . . 44.121 . -11.325 . 26.096 . 1.556 1.268 -7.946 47 . 6418 CZH H261 . H261 . . H . . N 0 . . . . no no . . . . 50.249 . -8.824 . 32.436 . -2.425 -1.219 0.358 48 . 6418 CZH H262 . H262 . . H . . N 0 . . . . no no . . . . 50.478 . -7.347 . 33.243 . -2.517 0.551 0.501 49 . 6418 CZH H28 . H28 . . H . . N 0 . . . . no no . . . . 49.938 . -7.177 . 35.554 . -3.078 -2.336 -1.696 50 . 6418 CZH H29 . H29 . . H . . N 0 . . . . no no . . . . 48.822 . -8.126 . 37.629 . -4.467 -2.244 -3.727 51 . 6418 CZH H30 . H30 . . H . . N 0 . . . . no no . . . . 47.238 . -10.086 . 37.436 . -5.272 -0.075 -4.571 52 . 6418 CZH H31 . H31 . . H . . N 0 . . . . no no . . . . 46.761 . -11.106 . 35.162 . -4.689 2.001 -3.383 53 . 6418 CZH H32 . H32 . . H . . N 0 . . . . no no . . . . 47.860 . -10.179 . 33.102 . -3.304 1.908 -1.349 54 . 6418 CZH H34 . H34 . . H . . N 0 . . . . no no . . . . 50.258 . -1.850 . 30.361 . 1.767 -3.419 2.554 55 . 6418 CZH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 6418 CZH 2 . DOUB N1 C9 no N 2 . 6418 CZH 3 . SING C2 C3 no N 3 . 6418 CZH 4 . SING C2 C10 no N 4 . 6418 CZH 5 . SING C2 O33 no N 5 . 6418 CZH 6 . SING C3 N4 no N 6 . 6418 CZH 7 . DOUB C3 O18 no N 7 . 6418 CZH 8 . SING N4 C5 no N 8 . 6418 CZH 9 . SING N4 C9 no N 9 . 6418 CZH 10 . DOUB C5 C6 no N 10 . 6418 CZH 11 . SING C5 H5 no N 11 . 6418 CZH 12 . SING C6 N7 no N 12 . 6418 CZH 13 . SING C6 C19 no N 13 . 6418 CZH 14 . DOUB N7 C8 no N 14 . 6418 CZH 15 . SING C8 C9 no N 15 . 6418 CZH 16 . SING C8 C26 no N 16 . 6418 CZH 17 . SING C10 C11 no N 17 . 6418 CZH 18 . SING C10 H101 no N 18 . 6418 CZH 19 . SING C10 H102 no N 19 . 6418 CZH 20 . DOUB C11 C12 yes N 20 . 6418 CZH 21 . SING C11 C16 yes N 21 . 6418 CZH 22 . SING C12 C13 yes N 22 . 6418 CZH 23 . SING C12 H12 no N 23 . 6418 CZH 24 . DOUB C13 C14 yes N 24 . 6418 CZH 25 . SING C13 H13 no N 25 . 6418 CZH 26 . SING C14 C15 yes N 26 . 6418 CZH 27 . SING C14 O17 no N 27 . 6418 CZH 28 . DOUB C15 C16 yes N 28 . 6418 CZH 29 . SING C15 H15 no N 29 . 6418 CZH 30 . SING C16 H16 no N 30 . 6418 CZH 31 . SING O17 H17 no N 31 . 6418 CZH 32 . DOUB C19 C20 yes N 32 . 6418 CZH 33 . SING C19 C24 yes N 33 . 6418 CZH 34 . SING C20 C21 yes N 34 . 6418 CZH 35 . SING C20 H20 no N 35 . 6418 CZH 36 . DOUB C21 C22 yes N 36 . 6418 CZH 37 . SING C21 H21 no N 37 . 6418 CZH 38 . SING C22 C23 yes N 38 . 6418 CZH 39 . SING C22 O25 no N 39 . 6418 CZH 40 . DOUB C23 C24 yes N 40 . 6418 CZH 41 . SING C23 H23 no N 41 . 6418 CZH 42 . SING C24 H24 no N 42 . 6418 CZH 43 . SING O25 H25 no N 43 . 6418 CZH 44 . SING C26 C27 no N 44 . 6418 CZH 45 . SING C26 H261 no N 45 . 6418 CZH 46 . SING C26 H262 no N 46 . 6418 CZH 47 . DOUB C27 C28 yes N 47 . 6418 CZH 48 . SING C27 C32 yes N 48 . 6418 CZH 49 . SING C28 C29 yes N 49 . 6418 CZH 50 . SING C28 H28 no N 50 . 6418 CZH 51 . DOUB C29 C30 yes N 51 . 6418 CZH 52 . SING C29 H29 no N 52 . 6418 CZH 53 . SING C30 C31 yes N 53 . 6418 CZH 54 . SING C30 H30 no N 54 . 6418 CZH 55 . DOUB C31 C32 yes N 55 . 6418 CZH 56 . SING C31 H31 no N 56 . 6418 CZH 57 . SING C32 H32 no N 57 . 6418 CZH 58 . SING O33 O34 no N 58 . 6418 CZH 59 . SING O34 H34 no N 59 . 6418 CZH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6418 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 aequorin '[U-13C; U-15N]' . . 1 $aequorin-protein . . 0.8 . . mM . . . . 6418 1 2 MES [U-2H] . . . . . . 10 . . mM . . . . 6418 1 3 EDTA . . . . . . . 3 . . mM . . . . 6418 1 4 KCl . . . . . . . 100 . . mM . . . . 6418 1 5 MgCl2 . . . . . . . 10 . . mM . . . . 6418 1 6 DTT [U-2H] . . . . . . 10 . . mM . . . . 6418 1 7 D2O . . . . . . . 10 . . % . . . . 6418 1 8 H2O . . . . . . . 90 . . % . . . . 6418 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6418 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 aequorin [15N]-Met . . 1 $aequorin-protein . . 0.2 . . mM . . . . 6418 2 2 MES [U-2H] . . . . . . 10 . . mM . . . . 6418 2 3 EDTA . . . . . . . 3 . . mM . . . . 6418 2 4 KCl . . . . . . . 100 . . mM . . . . 6418 2 5 DTT [U-2H] . . . . . . 10 . . mM . . . . 6418 2 6 MgCl2 . . . . . . . 10 . . mM . . . . 6418 2 7 D2O . . . . . . . 10 . . % . . . . 6418 2 8 H2O . . . . . . . 90 . . % . . . . 6418 2 stop_ save_ ####################### # Sample conditions # ####################### save_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 1 _Sample_condition_list.Entry_ID 6418 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 240 . mM 6418 1 pH 6.6 0.1 pH 6418 1 temperature 293 1 K 6418 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 6418 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 6418 1 stop_ save_ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 6418 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6418 2 stop_ save_ save_kujira _Software.Sf_category software _Software.Sf_framecode kujira _Software.Entry_ID 6418 _Software.ID 3 _Software.Name Kujira _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6418 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 6418 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6418 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6418 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 6418 1 2 NMR_spectrometer_2 Bruker AVANCE . 800 . . . 6418 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6418 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 2 HNCO . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 3 HNCACO . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 4 HNCA . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 5 HNCOCA . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 6 CBCACONH . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 7 HNCACB . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 8 CCONH . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 9 '13C, 1H-HSQC' . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 10 '15N, 1H-HSQC' . . . . . . . . . . . . . . . . 1 $1 . . . . . . . . . . . . . . . . . . . . . 6418 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCOCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CCONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '13C, 1H-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6418 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '15N, 1H-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6418 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.800 ppm at 293 K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6418 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6418 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6418 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 6418 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6418 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASN C C 13 175.13 0.3 . 1 . . . . . . . . 6418 1 2 . 1 1 2 2 ASN CA C 13 53.02 0.3 . 1 . . . . . . . . 6418 1 3 . 1 1 2 2 ASN CB C 13 38.934 0.3 . 1 . . . . . . . . 6418 1 4 . 1 1 3 3 SER H H 1 8.467 0.02 . 1 . . . . . . . . 6418 1 5 . 1 1 3 3 SER C C 13 173.499 0.3 . 1 . . . . . . . . 6418 1 6 . 1 1 3 3 SER CA C 13 58.713 0.3 . 1 . . . . . . . . 6418 1 7 . 1 1 3 3 SER CB C 13 63.985 0.3 . 1 . . . . . . . . 6418 1 8 . 1 1 3 3 SER N N 15 117.527 0.3 . 1 . . . . . . . . 6418 1 9 . 1 1 4 4 LYS H H 1 8.371 0.02 . 1 . . . . . . . . 6418 1 10 . 1 1 4 4 LYS C C 13 176.467 0.3 . 1 . . . . . . . . 6418 1 11 . 1 1 4 4 LYS CA C 13 56.678 0.3 . 1 . . . . . . . . 6418 1 12 . 1 1 4 4 LYS CB C 13 33.291 0.3 . 1 . . . . . . . . 6418 1 13 . 1 1 4 4 LYS N N 15 124.061 0.3 . 1 . . . . . . . . 6418 1 14 . 1 1 5 5 LEU H H 1 8.747 0.02 . 1 . . . . . . . . 6418 1 15 . 1 1 5 5 LEU C C 13 175.625 0.3 . 1 . . . . . . . . 6418 1 16 . 1 1 5 5 LEU CA C 13 54.53 0.3 . 1 . . . . . . . . 6418 1 17 . 1 1 5 5 LEU CB C 13 42.499 0.3 . 1 . . . . . . . . 6418 1 18 . 1 1 5 5 LEU N N 15 126.992 0.3 . 1 . . . . . . . . 6418 1 19 . 1 1 6 6 THR H H 1 7.508 0.02 . 1 . . . . . . . . 6418 1 20 . 1 1 6 6 THR C C 13 173.611 0.3 . 1 . . . . . . . . 6418 1 21 . 1 1 6 6 THR CA C 13 59.603 0.3 . 1 . . . . . . . . 6418 1 22 . 1 1 6 6 THR CB C 13 70.524 0.3 . 1 . . . . . . . . 6418 1 23 . 1 1 6 6 THR N N 15 110.956 0.3 . 1 . . . . . . . . 6418 1 24 . 1 1 7 7 SER H H 1 8.11 0.02 . 1 . . . . . . . . 6418 1 25 . 1 1 7 7 SER C C 13 172.769 0.3 . 1 . . . . . . . . 6418 1 26 . 1 1 7 7 SER CA C 13 57.452 0.3 . 1 . . . . . . . . 6418 1 27 . 1 1 7 7 SER CB C 13 64.548 0.3 . 1 . . . . . . . . 6418 1 28 . 1 1 7 7 SER N N 15 116.051 0.3 . 1 . . . . . . . . 6418 1 29 . 1 1 8 8 ASP H H 1 7.878 0.02 . 1 . . . . . . . . 6418 1 30 . 1 1 8 8 ASP C C 13 178.241 0.3 . 1 . . . . . . . . 6418 1 31 . 1 1 8 8 ASP CA C 13 52.692 0.3 . 1 . . . . . . . . 6418 1 32 . 1 1 8 8 ASP CB C 13 41.481 0.3 . 1 . . . . . . . . 6418 1 33 . 1 1 8 8 ASP N N 15 122.263 0.3 . 1 . . . . . . . . 6418 1 34 . 1 1 9 9 PHE H H 1 7.982 0.02 . 1 . . . . . . . . 6418 1 35 . 1 1 9 9 PHE C C 13 175.902 0.3 . 1 . . . . . . . . 6418 1 36 . 1 1 9 9 PHE CA C 13 56.758 0.3 . 1 . . . . . . . . 6418 1 37 . 1 1 9 9 PHE CB C 13 37.693 0.3 . 1 . . . . . . . . 6418 1 38 . 1 1 9 9 PHE N N 15 119.702 0.3 . 1 . . . . . . . . 6418 1 39 . 1 1 10 10 ASP H H 1 8.199 0.02 . 1 . . . . . . . . 6418 1 40 . 1 1 10 10 ASP C C 13 176.31 0.3 . 1 . . . . . . . . 6418 1 41 . 1 1 10 10 ASP CA C 13 53.735 0.3 . 1 . . . . . . . . 6418 1 42 . 1 1 10 10 ASP CB C 13 40.943 0.3 . 1 . . . . . . . . 6418 1 43 . 1 1 10 10 ASP N N 15 114.432 0.3 . 1 . . . . . . . . 6418 1 44 . 1 1 11 11 ASN H H 1 7.491 0.02 . 1 . . . . . . . . 6418 1 45 . 1 1 11 11 ASN C C 13 175.704 0.3 . 1 . . . . . . . . 6418 1 46 . 1 1 11 11 ASN CA C 13 50.911 0.3 . 1 . . . . . . . . 6418 1 47 . 1 1 11 11 ASN CB C 13 39.24 0.3 . 1 . . . . . . . . 6418 1 48 . 1 1 11 11 ASN N N 15 122.033 0.3 . 1 . . . . . . . . 6418 1 49 . 1 1 12 12 PRO C C 13 179.566 0.3 . 1 . . . . . . . . 6418 1 50 . 1 1 12 12 PRO CA C 13 64.786 0.3 . 1 . . . . . . . . 6418 1 51 . 1 1 12 12 PRO CB C 13 32.324 0.3 . 1 . . . . . . . . 6418 1 52 . 1 1 13 13 ARG H H 1 8.776 0.02 . 1 . . . . . . . . 6418 1 53 . 1 1 13 13 ARG C C 13 179.097 0.3 . 1 . . . . . . . . 6418 1 54 . 1 1 13 13 ARG CA C 13 58.823 0.3 . 1 . . . . . . . . 6418 1 55 . 1 1 13 13 ARG CB C 13 30.228 0.3 . 1 . . . . . . . . 6418 1 56 . 1 1 13 13 ARG N N 15 116.941 0.3 . 1 . . . . . . . . 6418 1 57 . 1 1 14 14 TRP H H 1 8.051 0.02 . 1 . . . . . . . . 6418 1 58 . 1 1 14 14 TRP C C 13 177.144 0.3 . 1 . . . . . . . . 6418 1 59 . 1 1 14 14 TRP CA C 13 63.049 0.3 . 1 . . . . . . . . 6418 1 60 . 1 1 14 14 TRP CB C 13 28.527 0.3 . 1 . . . . . . . . 6418 1 61 . 1 1 14 14 TRP N N 15 124.465 0.3 . 1 . . . . . . . . 6418 1 62 . 1 1 15 15 ILE H H 1 7.55 0.02 . 1 . . . . . . . . 6418 1 63 . 1 1 15 15 ILE C C 13 178.741 0.3 . 1 . . . . . . . . 6418 1 64 . 1 1 15 15 ILE CA C 13 64.785 0.3 . 1 . . . . . . . . 6418 1 65 . 1 1 15 15 ILE CB C 13 38.752 0.3 . 1 . . . . . . . . 6418 1 66 . 1 1 15 15 ILE N N 15 117.842 0.3 . 1 . . . . . . . . 6418 1 67 . 1 1 16 16 GLY H H 1 8.463 0.02 . 1 . . . . . . . . 6418 1 68 . 1 1 16 16 GLY C C 13 175.903 0.3 . 1 . . . . . . . . 6418 1 69 . 1 1 16 16 GLY CA C 13 46.66 0.3 . 1 . . . . . . . . 6418 1 70 . 1 1 16 16 GLY N N 15 128.848 0.3 . 1 . . . . . . . . 6418 1 71 . 1 1 17 17 ARG H H 1 7.423 0.02 . 1 . . . . . . . . 6418 1 72 . 1 1 17 17 ARG C C 13 177.309 0.3 . 1 . . . . . . . . 6418 1 73 . 1 1 17 17 ARG CA C 13 60.183 0.3 . 1 . . . . . . . . 6418 1 74 . 1 1 17 17 ARG CB C 13 30.371 0.3 . 1 . . . . . . . . 6418 1 75 . 1 1 17 17 ARG N N 15 126.425 0.3 . 1 . . . . . . . . 6418 1 76 . 1 1 18 18 HIS H H 1 7.032 0.02 . 1 . . . . . . . . 6418 1 77 . 1 1 18 18 HIS C C 13 177.709 0.3 . 1 . . . . . . . . 6418 1 78 . 1 1 18 18 HIS CA C 13 60.196 0.3 . 1 . . . . . . . . 6418 1 79 . 1 1 18 18 HIS CB C 13 30.741 0.3 . 1 . . . . . . . . 6418 1 80 . 1 1 18 18 HIS N N 15 115.278 0.3 . 1 . . . . . . . . 6418 1 81 . 1 1 19 19 LYS H H 1 9.199 0.02 . 1 . . . . . . . . 6418 1 82 . 1 1 19 19 LYS C C 13 178.334 0.3 . 1 . . . . . . . . 6418 1 83 . 1 1 19 19 LYS CA C 13 59.282 0.3 . 1 . . . . . . . . 6418 1 84 . 1 1 19 19 LYS CB C 13 31.718 0.3 . 1 . . . . . . . . 6418 1 85 . 1 1 19 19 LYS N N 15 125.404 0.3 . 1 . . . . . . . . 6418 1 86 . 1 1 20 20 HIS H H 1 7.912 0.02 . 1 . . . . . . . . 6418 1 87 . 1 1 20 20 HIS C C 13 179.088 0.3 . 1 . . . . . . . . 6418 1 88 . 1 1 20 20 HIS CA C 13 60.265 0.3 . 1 . . . . . . . . 6418 1 89 . 1 1 20 20 HIS CB C 13 30.299 0.3 . 1 . . . . . . . . 6418 1 90 . 1 1 20 20 HIS N N 15 118.236 0.3 . 1 . . . . . . . . 6418 1 91 . 1 1 21 21 MET H H 1 7.281 0.02 . 1 . . . . . . . . 6418 1 92 . 1 1 21 21 MET C C 13 177.917 0.3 . 1 . . . . . . . . 6418 1 93 . 1 1 21 21 MET CA C 13 55.597 0.3 . 1 . . . . . . . . 6418 1 94 . 1 1 21 21 MET CB C 13 27.811 0.3 . 1 . . . . . . . . 6418 1 95 . 1 1 21 21 MET N N 15 116.106 0.3 . 1 . . . . . . . . 6418 1 96 . 1 1 22 22 PHE H H 1 9.267 0.02 . 1 . . . . . . . . 6418 1 97 . 1 1 22 22 PHE C C 13 176.482 0.3 . 1 . . . . . . . . 6418 1 98 . 1 1 22 22 PHE CA C 13 62.575 0.3 . 1 . . . . . . . . 6418 1 99 . 1 1 22 22 PHE CB C 13 40.22 0.3 . 1 . . . . . . . . 6418 1 100 . 1 1 22 22 PHE N N 15 123.067 0.3 . 1 . . . . . . . . 6418 1 101 . 1 1 23 23 ASN H H 1 8.296 0.02 . 1 . . . . . . . . 6418 1 102 . 1 1 23 23 ASN C C 13 179.947 0.3 . 1 . . . . . . . . 6418 1 103 . 1 1 23 23 ASN CA C 13 56.03 0.3 . 1 . . . . . . . . 6418 1 104 . 1 1 23 23 ASN CB C 13 37.794 0.3 . 1 . . . . . . . . 6418 1 105 . 1 1 23 23 ASN N N 15 115.148 0.3 . 1 . . . . . . . . 6418 1 106 . 1 1 24 24 PHE H H 1 7.782 0.02 . 1 . . . . . . . . 6418 1 107 . 1 1 24 24 PHE C C 13 176.789 0.3 . 1 . . . . . . . . 6418 1 108 . 1 1 24 24 PHE CA C 13 58.732 0.3 . 1 . . . . . . . . 6418 1 109 . 1 1 24 24 PHE CB C 13 38.253 0.3 . 1 . . . . . . . . 6418 1 110 . 1 1 24 24 PHE N N 15 121.867 0.3 . 1 . . . . . . . . 6418 1 111 . 1 1 25 25 LEU H H 1 8.032 0.02 . 1 . . . . . . . . 6418 1 112 . 1 1 25 25 LEU C C 13 177.934 0.3 . 1 . . . . . . . . 6418 1 113 . 1 1 25 25 LEU CA C 13 55.732 0.3 . 1 . . . . . . . . 6418 1 114 . 1 1 25 25 LEU CB C 13 41.976 0.3 . 1 . . . . . . . . 6418 1 115 . 1 1 25 25 LEU N N 15 120.283 0.3 . 1 . . . . . . . . 6418 1 116 . 1 1 26 26 ASP H H 1 7.545 0.02 . 1 . . . . . . . . 6418 1 117 . 1 1 26 26 ASP C C 13 178.388 0.3 . 1 . . . . . . . . 6418 1 118 . 1 1 26 26 ASP CA C 13 51.729 0.3 . 1 . . . . . . . . 6418 1 119 . 1 1 26 26 ASP CB C 13 39.086 0.3 . 1 . . . . . . . . 6418 1 120 . 1 1 26 26 ASP N N 15 120.874 0.3 . 1 . . . . . . . . 6418 1 121 . 1 1 27 27 VAL H H 1 7.86 0.02 . 1 . . . . . . . . 6418 1 122 . 1 1 27 27 VAL C C 13 176.146 0.3 . 1 . . . . . . . . 6418 1 123 . 1 1 27 27 VAL CA C 13 65.018 0.3 . 1 . . . . . . . . 6418 1 124 . 1 1 27 27 VAL CB C 13 31.39 0.3 . 1 . . . . . . . . 6418 1 125 . 1 1 27 27 VAL N N 15 122.791 0.3 . 1 . . . . . . . . 6418 1 126 . 1 1 28 28 ASN H H 1 7.464 0.02 . 1 . . . . . . . . 6418 1 127 . 1 1 28 28 ASN C C 13 174.497 0.3 . 1 . . . . . . . . 6418 1 128 . 1 1 28 28 ASN CA C 13 51.529 0.3 . 1 . . . . . . . . 6418 1 129 . 1 1 28 28 ASN CB C 13 35.973 0.3 . 1 . . . . . . . . 6418 1 130 . 1 1 28 28 ASN N N 15 112.752 0.3 . 1 . . . . . . . . 6418 1 131 . 1 1 29 29 HIS H H 1 8.044 0.02 . 1 . . . . . . . . 6418 1 132 . 1 1 29 29 HIS C C 13 173.95 0.3 . 1 . . . . . . . . 6418 1 133 . 1 1 29 29 HIS CA C 13 55.786 0.3 . 1 . . . . . . . . 6418 1 134 . 1 1 29 29 HIS CB C 13 26.421 0.3 . 1 . . . . . . . . 6418 1 135 . 1 1 29 29 HIS N N 15 115.102 0.3 . 1 . . . . . . . . 6418 1 136 . 1 1 30 30 ASN H H 1 8.3 0.02 . 1 . . . . . . . . 6418 1 137 . 1 1 30 30 ASN C C 13 176.17 0.3 . 1 . . . . . . . . 6418 1 138 . 1 1 30 30 ASN CA C 13 51.226 0.3 . 1 . . . . . . . . 6418 1 139 . 1 1 30 30 ASN CB C 13 38.927 0.3 . 1 . . . . . . . . 6418 1 140 . 1 1 30 30 ASN N N 15 116.008 0.3 . 1 . . . . . . . . 6418 1 141 . 1 1 31 31 GLY H H 1 10.722 0.02 . 1 . . . . . . . . 6418 1 142 . 1 1 31 31 GLY C C 13 173.377 0.3 . 1 . . . . . . . . 6418 1 143 . 1 1 31 31 GLY CA C 13 45.589 0.3 . 1 . . . . . . . . 6418 1 144 . 1 1 31 31 GLY N N 15 114.048 0.3 . 1 . . . . . . . . 6418 1 145 . 1 1 32 32 LYS H H 1 7.127 0.02 . 1 . . . . . . . . 6418 1 146 . 1 1 32 32 LYS C C 13 174.193 0.3 . 1 . . . . . . . . 6418 1 147 . 1 1 32 32 LYS CA C 13 54.196 0.3 . 1 . . . . . . . . 6418 1 148 . 1 1 32 32 LYS CB C 13 38.448 0.3 . 1 . . . . . . . . 6418 1 149 . 1 1 32 32 LYS N N 15 114.124 0.3 . 1 . . . . . . . . 6418 1 150 . 1 1 33 33 ILE H H 1 8.951 0.02 . 1 . . . . . . . . 6418 1 151 . 1 1 33 33 ILE C C 13 173.88 0.3 . 1 . . . . . . . . 6418 1 152 . 1 1 33 33 ILE CA C 13 60.109 0.3 . 1 . . . . . . . . 6418 1 153 . 1 1 33 33 ILE CB C 13 43.162 0.3 . 1 . . . . . . . . 6418 1 154 . 1 1 33 33 ILE N N 15 119.763 0.3 . 1 . . . . . . . . 6418 1 155 . 1 1 34 34 SER H H 1 7.881 0.02 . 1 . . . . . . . . 6418 1 156 . 1 1 34 34 SER C C 13 176.536 0.3 . 1 . . . . . . . . 6418 1 157 . 1 1 34 34 SER CA C 13 55.443 0.3 . 1 . . . . . . . . 6418 1 158 . 1 1 34 34 SER CB C 13 69.33 0.3 . 1 . . . . . . . . 6418 1 159 . 1 1 34 34 SER N N 15 114.494 0.3 . 1 . . . . . . . . 6418 1 160 . 1 1 35 35 LEU H H 1 7.413 0.02 . 1 . . . . . . . . 6418 1 161 . 1 1 35 35 LEU C C 13 177.457 0.3 . 1 . . . . . . . . 6418 1 162 . 1 1 35 35 LEU CA C 13 57.627 0.3 . 1 . . . . . . . . 6418 1 163 . 1 1 35 35 LEU CB C 13 41.762 0.3 . 1 . . . . . . . . 6418 1 164 . 1 1 35 35 LEU N N 15 120.739 0.3 . 1 . . . . . . . . 6418 1 165 . 1 1 36 36 ASP H H 1 9.308 0.02 . 1 . . . . . . . . 6418 1 166 . 1 1 36 36 ASP C C 13 178.785 0.3 . 1 . . . . . . . . 6418 1 167 . 1 1 36 36 ASP CA C 13 56.542 0.3 . 1 . . . . . . . . 6418 1 168 . 1 1 36 36 ASP CB C 13 39.975 0.3 . 1 . . . . . . . . 6418 1 169 . 1 1 36 36 ASP N N 15 113.837 0.3 . 1 . . . . . . . . 6418 1 170 . 1 1 37 37 GLU H H 1 7.642 0.02 . 1 . . . . . . . . 6418 1 171 . 1 1 37 37 GLU C C 13 180.148 0.3 . 1 . . . . . . . . 6418 1 172 . 1 1 37 37 GLU CA C 13 58.44 0.3 . 1 . . . . . . . . 6418 1 173 . 1 1 37 37 GLU CB C 13 29.596 0.3 . 1 . . . . . . . . 6418 1 174 . 1 1 37 37 GLU N N 15 116.807 0.3 . 1 . . . . . . . . 6418 1 175 . 1 1 38 38 MET H H 1 7.743 0.02 . 1 . . . . . . . . 6418 1 176 . 1 1 38 38 MET C C 13 178.628 0.3 . 1 . . . . . . . . 6418 1 177 . 1 1 38 38 MET CA C 13 57.39 0.3 . 1 . . . . . . . . 6418 1 178 . 1 1 38 38 MET CB C 13 35.282 0.3 . 1 . . . . . . . . 6418 1 179 . 1 1 38 38 MET N N 15 119.618 0.3 . 1 . . . . . . . . 6418 1 180 . 1 1 39 39 VAL H H 1 8.24 0.02 . 1 . . . . . . . . 6418 1 181 . 1 1 39 39 VAL C C 13 178.563 0.3 . 1 . . . . . . . . 6418 1 182 . 1 1 39 39 VAL CA C 13 66.358 0.3 . 1 . . . . . . . . 6418 1 183 . 1 1 39 39 VAL CB C 13 31.835 0.3 . 1 . . . . . . . . 6418 1 184 . 1 1 39 39 VAL N N 15 116.699 0.3 . 1 . . . . . . . . 6418 1 185 . 1 1 40 40 TYR H H 1 8.238 0.02 . 1 . . . . . . . . 6418 1 186 . 1 1 40 40 TYR C C 13 177.954 0.3 . 1 . . . . . . . . 6418 1 187 . 1 1 40 40 TYR CA C 13 61.69 0.3 . 1 . . . . . . . . 6418 1 188 . 1 1 40 40 TYR CB C 13 38.053 0.3 . 1 . . . . . . . . 6418 1 189 . 1 1 40 40 TYR N N 15 122.963 0.3 . 1 . . . . . . . . 6418 1 190 . 1 1 41 41 LYS H H 1 7.948 0.02 . 1 . . . . . . . . 6418 1 191 . 1 1 41 41 LYS C C 13 177.978 0.3 . 1 . . . . . . . . 6418 1 192 . 1 1 41 41 LYS CA C 13 59.467 0.3 . 1 . . . . . . . . 6418 1 193 . 1 1 41 41 LYS CB C 13 32.845 0.3 . 1 . . . . . . . . 6418 1 194 . 1 1 41 41 LYS N N 15 120.914 0.3 . 1 . . . . . . . . 6418 1 195 . 1 1 42 42 ALA H H 1 8.406 0.02 . 1 . . . . . . . . 6418 1 196 . 1 1 42 42 ALA C C 13 178.698 0.3 . 1 . . . . . . . . 6418 1 197 . 1 1 42 42 ALA CA C 13 56.135 0.3 . 1 . . . . . . . . 6418 1 198 . 1 1 42 42 ALA CB C 13 20.121 0.3 . 1 . . . . . . . . 6418 1 199 . 1 1 42 42 ALA N N 15 118.261 0.3 . 1 . . . . . . . . 6418 1 200 . 1 1 43 43 SER H H 1 8.144 0.02 . 1 . . . . . . . . 6418 1 201 . 1 1 43 43 SER C C 13 178.539 0.3 . 1 . . . . . . . . 6418 1 202 . 1 1 43 43 SER CA C 13 62.053 0.3 . 1 . . . . . . . . 6418 1 203 . 1 1 43 43 SER CB C 13 62.921 0.3 . 1 . . . . . . . . 6418 1 204 . 1 1 43 43 SER N N 15 112.767 0.3 . 1 . . . . . . . . 6418 1 205 . 1 1 44 44 ASP H H 1 8.237 0.02 . 1 . . . . . . . . 6418 1 206 . 1 1 44 44 ASP C C 13 178.995 0.3 . 1 . . . . . . . . 6418 1 207 . 1 1 44 44 ASP CA C 13 57.439 0.3 . 1 . . . . . . . . 6418 1 208 . 1 1 44 44 ASP CB C 13 41.7 0.3 . 1 . . . . . . . . 6418 1 209 . 1 1 44 44 ASP N N 15 122.72 0.3 . 1 . . . . . . . . 6418 1 210 . 1 1 45 45 ILE H H 1 8.232 0.02 . 1 . . . . . . . . 6418 1 211 . 1 1 45 45 ILE C C 13 179.679 0.3 . 1 . . . . . . . . 6418 1 212 . 1 1 45 45 ILE CA C 13 65.664 0.3 . 1 . . . . . . . . 6418 1 213 . 1 1 45 45 ILE CB C 13 39.323 0.3 . 1 . . . . . . . . 6418 1 214 . 1 1 45 45 ILE N N 15 115.147 0.3 . 1 . . . . . . . . 6418 1 215 . 1 1 46 46 VAL H H 1 7.929 0.02 . 1 . . . . . . . . 6418 1 216 . 1 1 46 46 VAL C C 13 176.971 0.3 . 1 . . . . . . . . 6418 1 217 . 1 1 46 46 VAL CA C 13 65.401 0.3 . 1 . . . . . . . . 6418 1 218 . 1 1 46 46 VAL CB C 13 31.168 0.3 . 1 . . . . . . . . 6418 1 219 . 1 1 46 46 VAL N N 15 109.613 0.3 . 1 . . . . . . . . 6418 1 220 . 1 1 47 47 ILE H H 1 8.784 0.02 . 1 . . . . . . . . 6418 1 221 . 1 1 47 47 ILE C C 13 178.238 0.3 . 1 . . . . . . . . 6418 1 222 . 1 1 47 47 ILE CA C 13 65.286 0.3 . 1 . . . . . . . . 6418 1 223 . 1 1 47 47 ILE CB C 13 37.987 0.3 . 1 . . . . . . . . 6418 1 224 . 1 1 47 47 ILE N N 15 120.391 0.3 . 1 . . . . . . . . 6418 1 225 . 1 1 48 48 ASN H H 1 7.422 0.02 . 1 . . . . . . . . 6418 1 226 . 1 1 48 48 ASN C C 13 176.042 0.3 . 1 . . . . . . . . 6418 1 227 . 1 1 48 48 ASN CA C 13 55.242 0.3 . 1 . . . . . . . . 6418 1 228 . 1 1 48 48 ASN CB C 13 41.002 0.3 . 1 . . . . . . . . 6418 1 229 . 1 1 48 48 ASN N N 15 113.376 0.3 . 1 . . . . . . . . 6418 1 230 . 1 1 49 49 ASN H H 1 7.425 0.02 . 1 . . . . . . . . 6418 1 231 . 1 1 49 49 ASN C C 13 177.165 0.3 . 1 . . . . . . . . 6418 1 232 . 1 1 49 49 ASN CA C 13 54.682 0.3 . 1 . . . . . . . . 6418 1 233 . 1 1 49 49 ASN CB C 13 42.609 0.3 . 1 . . . . . . . . 6418 1 234 . 1 1 49 49 ASN N N 15 113.218 0.3 . 1 . . . . . . . . 6418 1 235 . 1 1 50 50 LEU H H 1 6.941 0.02 . 1 . . . . . . . . 6418 1 236 . 1 1 50 50 LEU C C 13 177.227 0.3 . 1 . . . . . . . . 6418 1 237 . 1 1 50 50 LEU CA C 13 54.547 0.3 . 1 . . . . . . . . 6418 1 238 . 1 1 50 50 LEU CB C 13 42.658 0.3 . 1 . . . . . . . . 6418 1 239 . 1 1 50 50 LEU N N 15 114.561 0.3 . 1 . . . . . . . . 6418 1 240 . 1 1 51 51 GLY H H 1 7.605 0.02 . 1 . . . . . . . . 6418 1 241 . 1 1 51 51 GLY C C 13 174.94 0.3 . 1 . . . . . . . . 6418 1 242 . 1 1 51 51 GLY CA C 13 47.149 0.3 . 1 . . . . . . . . 6418 1 243 . 1 1 51 51 GLY N N 15 107.726 0.3 . 1 . . . . . . . . 6418 1 244 . 1 1 52 52 ALA H H 1 8.442 0.02 . 1 . . . . . . . . 6418 1 245 . 1 1 52 52 ALA C C 13 178.073 0.3 . 1 . . . . . . . . 6418 1 246 . 1 1 52 52 ALA CA C 13 52.524 0.3 . 1 . . . . . . . . 6418 1 247 . 1 1 52 52 ALA CB C 13 20.05 0.3 . 1 . . . . . . . . 6418 1 248 . 1 1 52 52 ALA N N 15 120.661 0.3 . 1 . . . . . . . . 6418 1 249 . 1 1 53 53 THR H H 1 8.712 0.02 . 1 . . . . . . . . 6418 1 250 . 1 1 53 53 THR C C 13 173.722 0.3 . 1 . . . . . . . . 6418 1 251 . 1 1 53 53 THR CA C 13 60.447 0.3 . 1 . . . . . . . . 6418 1 252 . 1 1 53 53 THR CB C 13 68.215 0.3 . 1 . . . . . . . . 6418 1 253 . 1 1 53 53 THR N N 15 113.315 0.3 . 1 . . . . . . . . 6418 1 254 . 1 1 54 54 PRO C C 13 180.155 0.3 . 1 . . . . . . . . 6418 1 255 . 1 1 54 54 PRO CA C 13 66.175 0.3 . 1 . . . . . . . . 6418 1 256 . 1 1 54 54 PRO CB C 13 31.579 0.3 . 1 . . . . . . . . 6418 1 257 . 1 1 55 55 GLU H H 1 8.934 0.02 . 1 . . . . . . . . 6418 1 258 . 1 1 55 55 GLU C C 13 179.98 0.3 . 1 . . . . . . . . 6418 1 259 . 1 1 55 55 GLU CA C 13 60.36 0.3 . 1 . . . . . . . . 6418 1 260 . 1 1 55 55 GLU CB C 13 28.99 0.3 . 1 . . . . . . . . 6418 1 261 . 1 1 55 55 GLU N N 15 118.288 0.3 . 1 . . . . . . . . 6418 1 262 . 1 1 56 56 GLN H H 1 7.801 0.02 . 1 . . . . . . . . 6418 1 263 . 1 1 56 56 GLN C C 13 180.883 0.3 . 1 . . . . . . . . 6418 1 264 . 1 1 56 56 GLN CA C 13 58.339 0.3 . 1 . . . . . . . . 6418 1 265 . 1 1 56 56 GLN CB C 13 29.531 0.3 . 1 . . . . . . . . 6418 1 266 . 1 1 56 56 GLN N N 15 119.618 0.3 . 1 . . . . . . . . 6418 1 267 . 1 1 57 57 ALA H H 1 9.25 0.02 . 1 . . . . . . . . 6418 1 268 . 1 1 57 57 ALA C C 13 179.557 0.3 . 1 . . . . . . . . 6418 1 269 . 1 1 57 57 ALA CA C 13 55.407 0.3 . 1 . . . . . . . . 6418 1 270 . 1 1 57 57 ALA CB C 13 18.154 0.3 . 1 . . . . . . . . 6418 1 271 . 1 1 57 57 ALA N N 15 122.982 0.3 . 1 . . . . . . . . 6418 1 272 . 1 1 58 58 LYS H H 1 8.115 0.02 . 1 . . . . . . . . 6418 1 273 . 1 1 58 58 LYS C C 13 177.24 0.3 . 1 . . . . . . . . 6418 1 274 . 1 1 58 58 LYS CA C 13 59.206 0.3 . 1 . . . . . . . . 6418 1 275 . 1 1 58 58 LYS CB C 13 32.14 0.3 . 1 . . . . . . . . 6418 1 276 . 1 1 58 58 LYS N N 15 121.973 0.3 . 1 . . . . . . . . 6418 1 277 . 1 1 59 59 ARG H H 1 7.61 0.02 . 1 . . . . . . . . 6418 1 278 . 1 1 59 59 ARG C C 13 179.523 0.3 . 1 . . . . . . . . 6418 1 279 . 1 1 59 59 ARG CA C 13 59.369 0.3 . 1 . . . . . . . . 6418 1 280 . 1 1 59 59 ARG CB C 13 30.181 0.3 . 1 . . . . . . . . 6418 1 281 . 1 1 59 59 ARG N N 15 119.209 0.3 . 1 . . . . . . . . 6418 1 282 . 1 1 60 60 HIS H H 1 8.05 0.02 . 1 . . . . . . . . 6418 1 283 . 1 1 60 60 HIS C C 13 174.592 0.3 . 1 . . . . . . . . 6418 1 284 . 1 1 60 60 HIS CA C 13 61.515 0.3 . 1 . . . . . . . . 6418 1 285 . 1 1 60 60 HIS CB C 13 28.891 0.3 . 1 . . . . . . . . 6418 1 286 . 1 1 60 60 HIS N N 15 118.057 0.3 . 1 . . . . . . . . 6418 1 287 . 1 1 61 61 LYS H H 1 8.64 0.02 . 1 . . . . . . . . 6418 1 288 . 1 1 61 61 LYS C C 13 177.986 0.3 . 1 . . . . . . . . 6418 1 289 . 1 1 61 61 LYS CA C 13 60.678 0.3 . 1 . . . . . . . . 6418 1 290 . 1 1 61 61 LYS CB C 13 31.67 0.3 . 1 . . . . . . . . 6418 1 291 . 1 1 61 61 LYS N N 15 122.955 0.3 . 1 . . . . . . . . 6418 1 292 . 1 1 62 62 ASP H H 1 8.489 0.02 . 1 . . . . . . . . 6418 1 293 . 1 1 62 62 ASP C C 13 178.845 0.3 . 1 . . . . . . . . 6418 1 294 . 1 1 62 62 ASP CA C 13 57.122 0.3 . 1 . . . . . . . . 6418 1 295 . 1 1 62 62 ASP CB C 13 39.696 0.3 . 1 . . . . . . . . 6418 1 296 . 1 1 62 62 ASP N N 15 118.807 0.3 . 1 . . . . . . . . 6418 1 297 . 1 1 63 63 ALA H H 1 7.384 0.02 . 1 . . . . . . . . 6418 1 298 . 1 1 63 63 ALA C C 13 179.947 0.3 . 1 . . . . . . . . 6418 1 299 . 1 1 63 63 ALA CA C 13 54.512 0.3 . 1 . . . . . . . . 6418 1 300 . 1 1 63 63 ALA CB C 13 18.026 0.3 . 1 . . . . . . . . 6418 1 301 . 1 1 63 63 ALA N N 15 121.924 0.3 . 1 . . . . . . . . 6418 1 302 . 1 1 64 64 VAL H H 1 7.761 0.02 . 1 . . . . . . . . 6418 1 303 . 1 1 64 64 VAL C C 13 177.144 0.3 . 1 . . . . . . . . 6418 1 304 . 1 1 64 64 VAL CA C 13 66.81 0.3 . 1 . . . . . . . . 6418 1 305 . 1 1 64 64 VAL CB C 13 31.487 0.3 . 1 . . . . . . . . 6418 1 306 . 1 1 64 64 VAL N N 15 121.909 0.3 . 1 . . . . . . . . 6418 1 307 . 1 1 65 65 GLU H H 1 8.84 0.02 . 1 . . . . . . . . 6418 1 308 . 1 1 65 65 GLU C C 13 179.427 0.3 . 1 . . . . . . . . 6418 1 309 . 1 1 65 65 GLU CA C 13 59.355 0.3 . 1 . . . . . . . . 6418 1 310 . 1 1 65 65 GLU CB C 13 31.023 0.3 . 1 . . . . . . . . 6418 1 311 . 1 1 65 65 GLU N N 15 120.25 0.3 . 1 . . . . . . . . 6418 1 312 . 1 1 66 66 ALA H H 1 7.742 0.02 . 1 . . . . . . . . 6418 1 313 . 1 1 66 66 ALA C C 13 179.531 0.3 . 1 . . . . . . . . 6418 1 314 . 1 1 66 66 ALA CA C 13 54.699 0.3 . 1 . . . . . . . . 6418 1 315 . 1 1 66 66 ALA CB C 13 18.999 0.3 . 1 . . . . . . . . 6418 1 316 . 1 1 66 66 ALA N N 15 120.402 0.3 . 1 . . . . . . . . 6418 1 317 . 1 1 67 67 PHE H H 1 7.818 0.02 . 1 . . . . . . . . 6418 1 318 . 1 1 67 67 PHE C C 13 174.836 0.3 . 1 . . . . . . . . 6418 1 319 . 1 1 67 67 PHE CA C 13 62.514 0.3 . 1 . . . . . . . . 6418 1 320 . 1 1 67 67 PHE CB C 13 39.333 0.3 . 1 . . . . . . . . 6418 1 321 . 1 1 67 67 PHE N N 15 120.061 0.3 . 1 . . . . . . . . 6418 1 322 . 1 1 68 68 PHE H H 1 7.825 0.02 . 1 . . . . . . . . 6418 1 323 . 1 1 68 68 PHE C C 13 180.096 0.3 . 1 . . . . . . . . 6418 1 324 . 1 1 68 68 PHE CA C 13 62.451 0.3 . 1 . . . . . . . . 6418 1 325 . 1 1 68 68 PHE CB C 13 37.849 0.3 . 1 . . . . . . . . 6418 1 326 . 1 1 68 68 PHE N N 15 112.984 0.3 . 1 . . . . . . . . 6418 1 327 . 1 1 69 69 GLY H H 1 8.125 0.02 . 1 . . . . . . . . 6418 1 328 . 1 1 69 69 GLY C C 13 178.351 0.3 . 1 . . . . . . . . 6418 1 329 . 1 1 69 69 GLY CA C 13 46.205 0.3 . 1 . . . . . . . . 6418 1 330 . 1 1 69 69 GLY N N 15 110.381 0.3 . 1 . . . . . . . . 6418 1 331 . 1 1 70 70 GLY H H 1 7.732 0.02 . 1 . . . . . . . . 6418 1 332 . 1 1 70 70 GLY C C 13 174.019 0.3 . 1 . . . . . . . . 6418 1 333 . 1 1 70 70 GLY CA C 13 46.187 0.3 . 1 . . . . . . . . 6418 1 334 . 1 1 70 70 GLY N N 15 113.094 0.3 . 1 . . . . . . . . 6418 1 335 . 1 1 71 71 ALA H H 1 6.671 0.02 . 1 . . . . . . . . 6418 1 336 . 1 1 71 71 ALA C C 13 175.937 0.3 . 1 . . . . . . . . 6418 1 337 . 1 1 71 71 ALA CA C 13 50.376 0.3 . 1 . . . . . . . . 6418 1 338 . 1 1 71 71 ALA CB C 13 16.395 0.3 . 1 . . . . . . . . 6418 1 339 . 1 1 71 71 ALA N N 15 121.097 0.3 . 1 . . . . . . . . 6418 1 340 . 1 1 72 72 GLY H H 1 7.517 0.02 . 1 . . . . . . . . 6418 1 341 . 1 1 72 72 GLY C C 13 174.966 0.3 . 1 . . . . . . . . 6418 1 342 . 1 1 72 72 GLY CA C 13 45.353 0.3 . 1 . . . . . . . . 6418 1 343 . 1 1 72 72 GLY N N 15 130.374 0.3 . 1 . . . . . . . . 6418 1 344 . 1 1 73 73 MET H H 1 7.458 0.02 . 1 . . . . . . . . 6418 1 345 . 1 1 73 73 MET C C 13 174.61 0.3 . 1 . . . . . . . . 6418 1 346 . 1 1 73 73 MET CA C 13 57.36 0.3 . 1 . . . . . . . . 6418 1 347 . 1 1 73 73 MET CB C 13 33.277 0.3 . 1 . . . . . . . . 6418 1 348 . 1 1 73 73 MET N N 15 119.307 0.3 . 1 . . . . . . . . 6418 1 349 . 1 1 74 74 LYS H H 1 9.17 0.02 . 1 . . . . . . . . 6418 1 350 . 1 1 74 74 LYS C C 13 175.929 0.3 . 1 . . . . . . . . 6418 1 351 . 1 1 74 74 LYS CA C 13 55.318 0.3 . 1 . . . . . . . . 6418 1 352 . 1 1 74 74 LYS CB C 13 38.03 0.3 . 1 . . . . . . . . 6418 1 353 . 1 1 74 74 LYS N N 15 120.582 0.3 . 1 . . . . . . . . 6418 1 354 . 1 1 75 75 TYR H H 1 8.477 0.02 . 1 . . . . . . . . 6418 1 355 . 1 1 75 75 TYR C C 13 178.446 0.3 . 1 . . . . . . . . 6418 1 356 . 1 1 75 75 TYR CA C 13 59.94 0.3 . 1 . . . . . . . . 6418 1 357 . 1 1 75 75 TYR CB C 13 37.747 0.3 . 1 . . . . . . . . 6418 1 358 . 1 1 75 75 TYR N N 15 121.887 0.3 . 1 . . . . . . . . 6418 1 359 . 1 1 76 76 GLY H H 1 11.115 0.02 . 1 . . . . . . . . 6418 1 360 . 1 1 76 76 GLY C C 13 173.727 0.3 . 1 . . . . . . . . 6418 1 361 . 1 1 76 76 GLY CA C 13 45.709 0.3 . 1 . . . . . . . . 6418 1 362 . 1 1 76 76 GLY N N 15 113.39 0.3 . 1 . . . . . . . . 6418 1 363 . 1 1 77 77 VAL H H 1 7.554 0.02 . 1 . . . . . . . . 6418 1 364 . 1 1 77 77 VAL C C 13 175.043 0.3 . 1 . . . . . . . . 6418 1 365 . 1 1 77 77 VAL CA C 13 61.086 0.3 . 1 . . . . . . . . 6418 1 366 . 1 1 77 77 VAL CB C 13 34.627 0.3 . 1 . . . . . . . . 6418 1 367 . 1 1 77 77 VAL N N 15 120.382 0.3 . 1 . . . . . . . . 6418 1 368 . 1 1 78 78 GLU H H 1 8.663 0.02 . 1 . . . . . . . . 6418 1 369 . 1 1 78 78 GLU C C 13 175.174 0.3 . 1 . . . . . . . . 6418 1 370 . 1 1 78 78 GLU CA C 13 55.844 0.3 . 1 . . . . . . . . 6418 1 371 . 1 1 78 78 GLU CB C 13 30.558 0.3 . 1 . . . . . . . . 6418 1 372 . 1 1 78 78 GLU N N 15 125.69 0.3 . 1 . . . . . . . . 6418 1 373 . 1 1 79 79 THR H H 1 9.451 0.02 . 1 . . . . . . . . 6418 1 374 . 1 1 79 79 THR C C 13 173.675 0.3 . 1 . . . . . . . . 6418 1 375 . 1 1 79 79 THR CA C 13 64.269 0.3 . 1 . . . . . . . . 6418 1 376 . 1 1 79 79 THR CB C 13 70.678 0.3 . 1 . . . . . . . . 6418 1 377 . 1 1 79 79 THR N N 15 126.439 0.3 . 1 . . . . . . . . 6418 1 378 . 1 1 80 80 ASP H H 1 8.307 0.02 . 1 . . . . . . . . 6418 1 379 . 1 1 80 80 ASP C C 13 174.714 0.3 . 1 . . . . . . . . 6418 1 380 . 1 1 80 80 ASP CA C 13 51.782 0.3 . 1 . . . . . . . . 6418 1 381 . 1 1 80 80 ASP CB C 13 41.711 0.3 . 1 . . . . . . . . 6418 1 382 . 1 1 80 80 ASP N N 15 126.201 0.3 . 1 . . . . . . . . 6418 1 383 . 1 1 81 81 TRP H H 1 8.669 0.02 . 1 . . . . . . . . 6418 1 384 . 1 1 81 81 TRP C C 13 173.322 0.3 . 1 . . . . . . . . 6418 1 385 . 1 1 81 81 TRP CA C 13 60.912 0.3 . 1 . . . . . . . . 6418 1 386 . 1 1 81 81 TRP CB C 13 26.281 0.3 . 1 . . . . . . . . 6418 1 387 . 1 1 81 81 TRP N N 15 117.873 0.3 . 1 . . . . . . . . 6418 1 388 . 1 1 82 82 PRO C C 13 179.514 0.3 . 1 . . . . . . . . 6418 1 389 . 1 1 82 82 PRO CA C 13 65.805 0.3 . 1 . . . . . . . . 6418 1 390 . 1 1 82 82 PRO CB C 13 30.555 0.3 . 1 . . . . . . . . 6418 1 391 . 1 1 83 83 ALA H H 1 7.392 0.02 . 1 . . . . . . . . 6418 1 392 . 1 1 83 83 ALA C C 13 180.72 0.3 . 1 . . . . . . . . 6418 1 393 . 1 1 83 83 ALA CA C 13 54.463 0.3 . 1 . . . . . . . . 6418 1 394 . 1 1 83 83 ALA CB C 13 19.078 0.3 . 1 . . . . . . . . 6418 1 395 . 1 1 83 83 ALA N N 15 117.546 0.3 . 1 . . . . . . . . 6418 1 396 . 1 1 84 84 TYR H H 1 8.84 0.02 . 1 . . . . . . . . 6418 1 397 . 1 1 84 84 TYR C C 13 177.092 0.3 . 1 . . . . . . . . 6418 1 398 . 1 1 84 84 TYR CA C 13 61.841 0.3 . 1 . . . . . . . . 6418 1 399 . 1 1 84 84 TYR CB C 13 39.79 0.3 . 1 . . . . . . . . 6418 1 400 . 1 1 84 84 TYR N N 15 124.933 0.3 . 1 . . . . . . . . 6418 1 401 . 1 1 85 85 ILE H H 1 8.107 0.02 . 1 . . . . . . . . 6418 1 402 . 1 1 85 85 ILE C C 13 177.031 0.3 . 1 . . . . . . . . 6418 1 403 . 1 1 85 85 ILE CA C 13 59.632 0.3 . 1 . . . . . . . . 6418 1 404 . 1 1 85 85 ILE CB C 13 37.299 0.3 . 1 . . . . . . . . 6418 1 405 . 1 1 85 85 ILE N N 15 118.515 0.3 . 1 . . . . . . . . 6418 1 406 . 1 1 86 86 GLU H H 1 7.001 0.02 . 1 . . . . . . . . 6418 1 407 . 1 1 86 86 GLU C C 13 180.269 0.3 . 1 . . . . . . . . 6418 1 408 . 1 1 86 86 GLU CA C 13 59.199 0.3 . 1 . . . . . . . . 6418 1 409 . 1 1 86 86 GLU CB C 13 29.137 0.3 . 1 . . . . . . . . 6418 1 410 . 1 1 86 86 GLU N N 15 121.5 0.3 . 1 . . . . . . . . 6418 1 411 . 1 1 87 87 GLY H H 1 7.997 0.02 . 1 . . . . . . . . 6418 1 412 . 1 1 87 87 GLY C C 13 177.019 0.3 . 1 . . . . . . . . 6418 1 413 . 1 1 87 87 GLY CA C 13 46.762 0.3 . 1 . . . . . . . . 6418 1 414 . 1 1 87 87 GLY N N 15 109.492 0.3 . 1 . . . . . . . . 6418 1 415 . 1 1 88 88 TRP H H 1 8.386 0.02 . 1 . . . . . . . . 6418 1 416 . 1 1 88 88 TRP C C 13 178.457 0.3 . 1 . . . . . . . . 6418 1 417 . 1 1 88 88 TRP CA C 13 62.943 0.3 . 1 . . . . . . . . 6418 1 418 . 1 1 88 88 TRP CB C 13 35.698 0.3 . 1 . . . . . . . . 6418 1 419 . 1 1 88 88 TRP N N 15 123.64 0.3 . 1 . . . . . . . . 6418 1 420 . 1 1 89 89 LYS H H 1 7.497 0.02 . 1 . . . . . . . . 6418 1 421 . 1 1 89 89 LYS C C 13 178.984 0.3 . 1 . . . . . . . . 6418 1 422 . 1 1 89 89 LYS CA C 13 59.429 0.3 . 1 . . . . . . . . 6418 1 423 . 1 1 89 89 LYS CB C 13 32.222 0.3 . 1 . . . . . . . . 6418 1 424 . 1 1 89 89 LYS N N 15 118.656 0.3 . 1 . . . . . . . . 6418 1 425 . 1 1 90 90 LYS H H 1 6.83 0.02 . 1 . . . . . . . . 6418 1 426 . 1 1 90 90 LYS C C 13 177.344 0.3 . 1 . . . . . . . . 6418 1 427 . 1 1 90 90 LYS CA C 13 58.289 0.3 . 1 . . . . . . . . 6418 1 428 . 1 1 90 90 LYS CB C 13 31.624 0.3 . 1 . . . . . . . . 6418 1 429 . 1 1 90 90 LYS N N 15 121.286 0.3 . 1 . . . . . . . . 6418 1 430 . 1 1 91 91 LEU H H 1 8.001 0.02 . 1 . . . . . . . . 6418 1 431 . 1 1 91 91 LEU C C 13 177.335 0.3 . 1 . . . . . . . . 6418 1 432 . 1 1 91 91 LEU CA C 13 58.026 0.3 . 1 . . . . . . . . 6418 1 433 . 1 1 91 91 LEU CB C 13 41.028 0.3 . 1 . . . . . . . . 6418 1 434 . 1 1 91 91 LEU N N 15 120.688 0.3 . 1 . . . . . . . . 6418 1 435 . 1 1 92 92 ALA H H 1 8.353 0.02 . 1 . . . . . . . . 6418 1 436 . 1 1 92 92 ALA C C 13 178.871 0.3 . 1 . . . . . . . . 6418 1 437 . 1 1 92 92 ALA CA C 13 55.266 0.3 . 1 . . . . . . . . 6418 1 438 . 1 1 92 92 ALA CB C 13 18.831 0.3 . 1 . . . . . . . . 6418 1 439 . 1 1 92 92 ALA N N 15 117.427 0.3 . 1 . . . . . . . . 6418 1 440 . 1 1 93 93 THR H H 1 7.635 0.02 . 1 . . . . . . . . 6418 1 441 . 1 1 93 93 THR C C 13 176.464 0.3 . 1 . . . . . . . . 6418 1 442 . 1 1 93 93 THR CA C 13 67.533 0.3 . 1 . . . . . . . . 6418 1 443 . 1 1 93 93 THR CB C 13 68.937 0.3 . 1 . . . . . . . . 6418 1 444 . 1 1 93 93 THR N N 15 113.004 0.3 . 1 . . . . . . . . 6418 1 445 . 1 1 94 94 ASP H H 1 8.523 0.02 . 1 . . . . . . . . 6418 1 446 . 1 1 94 94 ASP C C 13 179.539 0.3 . 1 . . . . . . . . 6418 1 447 . 1 1 94 94 ASP CA C 13 57.502 0.3 . 1 . . . . . . . . 6418 1 448 . 1 1 94 94 ASP CB C 13 40.259 0.3 . 1 . . . . . . . . 6418 1 449 . 1 1 94 94 ASP N N 15 123.973 0.3 . 1 . . . . . . . . 6418 1 450 . 1 1 95 95 GLU H H 1 8.796 0.02 . 1 . . . . . . . . 6418 1 451 . 1 1 95 95 GLU C C 13 178.967 0.3 . 1 . . . . . . . . 6418 1 452 . 1 1 95 95 GLU CA C 13 58.77 0.3 . 1 . . . . . . . . 6418 1 453 . 1 1 95 95 GLU CB C 13 32.751 0.3 . 1 . . . . . . . . 6418 1 454 . 1 1 95 95 GLU N N 15 121.469 0.3 . 1 . . . . . . . . 6418 1 455 . 1 1 96 96 LEU H H 1 8.106 0.02 . 1 . . . . . . . . 6418 1 456 . 1 1 96 96 LEU C C 13 180.364 0.3 . 1 . . . . . . . . 6418 1 457 . 1 1 96 96 LEU CA C 13 57.752 0.3 . 1 . . . . . . . . 6418 1 458 . 1 1 96 96 LEU CB C 13 40.847 0.3 . 1 . . . . . . . . 6418 1 459 . 1 1 96 96 LEU N N 15 118.924 0.3 . 1 . . . . . . . . 6418 1 460 . 1 1 97 97 GLU H H 1 7.911 0.02 . 1 . . . . . . . . 6418 1 461 . 1 1 97 97 GLU C C 13 179.053 0.3 . 1 . . . . . . . . 6418 1 462 . 1 1 97 97 GLU CA C 13 59.445 0.3 . 1 . . . . . . . . 6418 1 463 . 1 1 97 97 GLU CB C 13 29.199 0.3 . 1 . . . . . . . . 6418 1 464 . 1 1 97 97 GLU N N 15 121.691 0.3 . 1 . . . . . . . . 6418 1 465 . 1 1 98 98 LYS H H 1 7.864 0.02 . 1 . . . . . . . . 6418 1 466 . 1 1 98 98 LYS C C 13 179.055 0.3 . 1 . . . . . . . . 6418 1 467 . 1 1 98 98 LYS CA C 13 60.621 0.3 . 1 . . . . . . . . 6418 1 468 . 1 1 98 98 LYS CB C 13 32.561 0.3 . 1 . . . . . . . . 6418 1 469 . 1 1 98 98 LYS N N 15 119.953 0.3 . 1 . . . . . . . . 6418 1 470 . 1 1 99 99 TYR H H 1 8.704 0.02 . 1 . . . . . . . . 6418 1 471 . 1 1 99 99 TYR C C 13 180.19 0.3 . 1 . . . . . . . . 6418 1 472 . 1 1 99 99 TYR CA C 13 61.467 0.3 . 1 . . . . . . . . 6418 1 473 . 1 1 99 99 TYR CB C 13 38.907 0.3 . 1 . . . . . . . . 6418 1 474 . 1 1 99 99 TYR N N 15 120.033 0.3 . 1 . . . . . . . . 6418 1 475 . 1 1 100 100 ALA H H 1 8.079 0.02 . 1 . . . . . . . . 6418 1 476 . 1 1 100 100 ALA C C 13 178.776 0.3 . 1 . . . . . . . . 6418 1 477 . 1 1 100 100 ALA CA C 13 54.631 0.3 . 1 . . . . . . . . 6418 1 478 . 1 1 100 100 ALA CB C 13 18.433 0.3 . 1 . . . . . . . . 6418 1 479 . 1 1 100 100 ALA N N 15 121.019 0.3 . 1 . . . . . . . . 6418 1 480 . 1 1 101 101 LYS H H 1 7.474 0.02 . 1 . . . . . . . . 6418 1 481 . 1 1 101 101 LYS C C 13 175.591 0.3 . 1 . . . . . . . . 6418 1 482 . 1 1 101 101 LYS CA C 13 55.732 0.3 . 1 . . . . . . . . 6418 1 483 . 1 1 101 101 LYS CB C 13 32.842 0.3 . 1 . . . . . . . . 6418 1 484 . 1 1 101 101 LYS N N 15 116.131 0.3 . 1 . . . . . . . . 6418 1 485 . 1 1 102 102 ASN H H 1 7.893 0.02 . 1 . . . . . . . . 6418 1 486 . 1 1 102 102 ASN C C 13 174.245 0.3 . 1 . . . . . . . . 6418 1 487 . 1 1 102 102 ASN CA C 13 54.352 0.3 . 1 . . . . . . . . 6418 1 488 . 1 1 102 102 ASN CB C 13 37.145 0.3 . 1 . . . . . . . . 6418 1 489 . 1 1 102 102 ASN N N 15 115.54 0.3 . 1 . . . . . . . . 6418 1 490 . 1 1 103 103 GLU H H 1 8.223 0.02 . 1 . . . . . . . . 6418 1 491 . 1 1 103 103 GLU C C 13 174.574 0.3 . 1 . . . . . . . . 6418 1 492 . 1 1 103 103 GLU CA C 13 53.262 0.3 . 1 . . . . . . . . 6418 1 493 . 1 1 103 103 GLU CB C 13 30.392 0.3 . 1 . . . . . . . . 6418 1 494 . 1 1 103 103 GLU N N 15 119.839 0.3 . 1 . . . . . . . . 6418 1 495 . 1 1 104 104 PRO C C 13 176.603 0.3 . 1 . . . . . . . . 6418 1 496 . 1 1 104 104 PRO CA C 13 63.921 0.3 . 1 . . . . . . . . 6418 1 497 . 1 1 104 104 PRO CB C 13 31.771 0.3 . 1 . . . . . . . . 6418 1 498 . 1 1 105 105 THR H H 1 7.645 0.02 . 1 . . . . . . . . 6418 1 499 . 1 1 105 105 THR C C 13 175.444 0.3 . 1 . . . . . . . . 6418 1 500 . 1 1 105 105 THR CA C 13 60.589 0.3 . 1 . . . . . . . . 6418 1 501 . 1 1 105 105 THR CB C 13 70.637 0.3 . 1 . . . . . . . . 6418 1 502 . 1 1 105 105 THR N N 15 113.66 0.3 . 1 . . . . . . . . 6418 1 503 . 1 1 106 106 LEU H H 1 12.292 0.02 . 1 . . . . . . . . 6418 1 504 . 1 1 106 106 LEU C C 13 179.376 0.3 . 1 . . . . . . . . 6418 1 505 . 1 1 106 106 LEU CA C 13 58.05 0.3 . 1 . . . . . . . . 6418 1 506 . 1 1 106 106 LEU CB C 13 41.573 0.3 . 1 . . . . . . . . 6418 1 507 . 1 1 106 106 LEU N N 15 126.234 0.3 . 1 . . . . . . . . 6418 1 508 . 1 1 107 107 ILE H H 1 9.602 0.02 . 1 . . . . . . . . 6418 1 509 . 1 1 107 107 ILE C C 13 179.696 0.3 . 1 . . . . . . . . 6418 1 510 . 1 1 107 107 ILE CA C 13 61.765 0.3 . 1 . . . . . . . . 6418 1 511 . 1 1 107 107 ILE CB C 13 38.032 0.3 . 1 . . . . . . . . 6418 1 512 . 1 1 107 107 ILE N N 15 119.645 0.3 . 1 . . . . . . . . 6418 1 513 . 1 1 108 108 ARG H H 1 8.128 0.02 . 1 . . . . . . . . 6418 1 514 . 1 1 108 108 ARG C C 13 175.964 0.3 . 1 . . . . . . . . 6418 1 515 . 1 1 108 108 ARG CA C 13 58.842 0.3 . 1 . . . . . . . . 6418 1 516 . 1 1 108 108 ARG CB C 13 28.995 0.3 . 1 . . . . . . . . 6418 1 517 . 1 1 108 108 ARG N N 15 105.485 0.3 . 1 . . . . . . . . 6418 1 518 . 1 1 109 109 ILE H H 1 8.313 0.02 . 1 . . . . . . . . 6418 1 519 . 1 1 109 109 ILE C C 13 179.322 0.3 . 1 . . . . . . . . 6418 1 520 . 1 1 109 109 ILE CA C 13 65.265 0.3 . 1 . . . . . . . . 6418 1 521 . 1 1 109 109 ILE CB C 13 37.654 0.3 . 1 . . . . . . . . 6418 1 522 . 1 1 109 109 ILE N N 15 121.482 0.3 . 1 . . . . . . . . 6418 1 523 . 1 1 110 110 TRP H H 1 8.239 0.02 . 1 . . . . . . . . 6418 1 524 . 1 1 110 110 TRP C C 13 177.24 0.3 . 1 . . . . . . . . 6418 1 525 . 1 1 110 110 TRP CA C 13 58.529 0.3 . 1 . . . . . . . . 6418 1 526 . 1 1 110 110 TRP CB C 13 29.184 0.3 . 1 . . . . . . . . 6418 1 527 . 1 1 110 110 TRP N N 15 120.032 0.3 . 1 . . . . . . . . 6418 1 528 . 1 1 111 111 GLY H H 1 7.798 0.02 . 1 . . . . . . . . 6418 1 529 . 1 1 111 111 GLY C C 13 174.584 0.3 . 1 . . . . . . . . 6418 1 530 . 1 1 111 111 GLY CA C 13 47.711 0.3 . 1 . . . . . . . . 6418 1 531 . 1 1 111 111 GLY N N 15 107.402 0.3 . 1 . . . . . . . . 6418 1 532 . 1 1 112 112 ASP H H 1 9.132 0.02 . 1 . . . . . . . . 6418 1 533 . 1 1 112 112 ASP C C 13 179.149 0.3 . 1 . . . . . . . . 6418 1 534 . 1 1 112 112 ASP CA C 13 58.106 0.3 . 1 . . . . . . . . 6418 1 535 . 1 1 112 112 ASP CB C 13 40.957 0.3 . 1 . . . . . . . . 6418 1 536 . 1 1 112 112 ASP N N 15 121.821 0.3 . 1 . . . . . . . . 6418 1 537 . 1 1 113 113 ALA H H 1 7.886 0.02 . 1 . . . . . . . . 6418 1 538 . 1 1 113 113 ALA C C 13 180.338 0.3 . 1 . . . . . . . . 6418 1 539 . 1 1 113 113 ALA CA C 13 54.862 0.3 . 1 . . . . . . . . 6418 1 540 . 1 1 113 113 ALA CB C 13 18.858 0.3 . 1 . . . . . . . . 6418 1 541 . 1 1 113 113 ALA N N 15 120.694 0.3 . 1 . . . . . . . . 6418 1 542 . 1 1 114 114 LEU H H 1 8.93 0.02 . 1 . . . . . . . . 6418 1 543 . 1 1 114 114 LEU C C 13 179.349 0.3 . 1 . . . . . . . . 6418 1 544 . 1 1 114 114 LEU CA C 13 57.187 0.3 . 1 . . . . . . . . 6418 1 545 . 1 1 114 114 LEU CB C 13 42.329 0.3 . 1 . . . . . . . . 6418 1 546 . 1 1 114 114 LEU N N 15 119.015 0.3 . 1 . . . . . . . . 6418 1 547 . 1 1 115 115 PHE H H 1 9.943 0.02 . 1 . . . . . . . . 6418 1 548 . 1 1 115 115 PHE C C 13 177.361 0.3 . 1 . . . . . . . . 6418 1 549 . 1 1 115 115 PHE CA C 13 61.628 0.3 . 1 . . . . . . . . 6418 1 550 . 1 1 115 115 PHE CB C 13 36.798 0.3 . 1 . . . . . . . . 6418 1 551 . 1 1 115 115 PHE N N 15 122.08 0.3 . 1 . . . . . . . . 6418 1 552 . 1 1 116 116 ASP H H 1 7.505 0.02 . 1 . . . . . . . . 6418 1 553 . 1 1 116 116 ASP C C 13 176.794 0.3 . 1 . . . . . . . . 6418 1 554 . 1 1 116 116 ASP CA C 13 57.939 0.3 . 1 . . . . . . . . 6418 1 555 . 1 1 116 116 ASP CB C 13 42.307 0.3 . 1 . . . . . . . . 6418 1 556 . 1 1 116 116 ASP N N 15 115.338 0.3 . 1 . . . . . . . . 6418 1 557 . 1 1 117 117 ILE H H 1 6.945 0.02 . 1 . . . . . . . . 6418 1 558 . 1 1 117 117 ILE C C 13 176.849 0.3 . 1 . . . . . . . . 6418 1 559 . 1 1 117 117 ILE CA C 13 63.735 0.3 . 1 . . . . . . . . 6418 1 560 . 1 1 117 117 ILE CB C 13 39.695 0.3 . 1 . . . . . . . . 6418 1 561 . 1 1 117 117 ILE N N 15 113.669 0.3 . 1 . . . . . . . . 6418 1 562 . 1 1 118 118 VAL H H 1 7.768 0.02 . 1 . . . . . . . . 6418 1 563 . 1 1 118 118 VAL C C 13 175.338 0.3 . 1 . . . . . . . . 6418 1 564 . 1 1 118 118 VAL CA C 13 63.786 0.3 . 1 . . . . . . . . 6418 1 565 . 1 1 118 118 VAL CB C 13 33.492 0.3 . 1 . . . . . . . . 6418 1 566 . 1 1 118 118 VAL N N 15 114.17 0.3 . 1 . . . . . . . . 6418 1 567 . 1 1 119 119 ASP H H 1 8.256 0.02 . 1 . . . . . . . . 6418 1 568 . 1 1 119 119 ASP C C 13 178.377 0.3 . 1 . . . . . . . . 6418 1 569 . 1 1 119 119 ASP CA C 13 52.802 0.3 . 1 . . . . . . . . 6418 1 570 . 1 1 119 119 ASP CB C 13 40.752 0.3 . 1 . . . . . . . . 6418 1 571 . 1 1 119 119 ASP N N 15 117.14 0.3 . 1 . . . . . . . . 6418 1 572 . 1 1 120 120 LYS H H 1 8.586 0.02 . 1 . . . . . . . . 6418 1 573 . 1 1 120 120 LYS C C 13 177.882 0.3 . 1 . . . . . . . . 6418 1 574 . 1 1 120 120 LYS CA C 13 58.107 0.3 . 1 . . . . . . . . 6418 1 575 . 1 1 120 120 LYS CB C 13 31.228 0.3 . 1 . . . . . . . . 6418 1 576 . 1 1 120 120 LYS N N 15 127.041 0.3 . 1 . . . . . . . . 6418 1 577 . 1 1 121 121 ASP H H 1 8.069 0.02 . 1 . . . . . . . . 6418 1 578 . 1 1 121 121 ASP C C 13 175.278 0.3 . 1 . . . . . . . . 6418 1 579 . 1 1 121 121 ASP CA C 13 52.884 0.3 . 1 . . . . . . . . 6418 1 580 . 1 1 121 121 ASP CB C 13 38.856 0.3 . 1 . . . . . . . . 6418 1 581 . 1 1 121 121 ASP N N 15 115.326 0.3 . 1 . . . . . . . . 6418 1 582 . 1 1 122 122 GLN H H 1 7.624 0.02 . 1 . . . . . . . . 6418 1 583 . 1 1 122 122 GLN C C 13 174.879 0.3 . 1 . . . . . . . . 6418 1 584 . 1 1 122 122 GLN CA C 13 57.33 0.3 . 1 . . . . . . . . 6418 1 585 . 1 1 122 122 GLN CB C 13 26.73 0.3 . 1 . . . . . . . . 6418 1 586 . 1 1 122 122 GLN N N 15 113.967 0.3 . 1 . . . . . . . . 6418 1 587 . 1 1 123 123 ASN H H 1 9.103 0.02 . 1 . . . . . . . . 6418 1 588 . 1 1 123 123 ASN C C 13 176.45 0.3 . 1 . . . . . . . . 6418 1 589 . 1 1 123 123 ASN CA C 13 51.614 0.3 . 1 . . . . . . . . 6418 1 590 . 1 1 123 123 ASN CB C 13 38.538 0.3 . 1 . . . . . . . . 6418 1 591 . 1 1 123 123 ASN N N 15 117.276 0.3 . 1 . . . . . . . . 6418 1 592 . 1 1 124 124 GLY H H 1 9.502 0.02 . 1 . . . . . . . . 6418 1 593 . 1 1 124 124 GLY C C 13 172.843 0.3 . 1 . . . . . . . . 6418 1 594 . 1 1 124 124 GLY CA C 13 46.234 0.3 . 1 . . . . . . . . 6418 1 595 . 1 1 124 124 GLY N N 15 112.901 0.3 . 1 . . . . . . . . 6418 1 596 . 1 1 125 125 ALA H H 1 7.849 0.02 . 1 . . . . . . . . 6418 1 597 . 1 1 125 125 ALA C C 13 175.565 0.3 . 1 . . . . . . . . 6418 1 598 . 1 1 125 125 ALA CA C 13 51.467 0.3 . 1 . . . . . . . . 6418 1 599 . 1 1 125 125 ALA CB C 13 22.635 0.3 . 1 . . . . . . . . 6418 1 600 . 1 1 125 125 ALA N N 15 121.159 0.3 . 1 . . . . . . . . 6418 1 601 . 1 1 126 126 ILE H H 1 8.949 0.02 . 1 . . . . . . . . 6418 1 602 . 1 1 126 126 ILE C C 13 175.494 0.3 . 1 . . . . . . . . 6418 1 603 . 1 1 126 126 ILE CA C 13 59.391 0.3 . 1 . . . . . . . . 6418 1 604 . 1 1 126 126 ILE CB C 13 40.983 0.3 . 1 . . . . . . . . 6418 1 605 . 1 1 126 126 ILE N N 15 118.873 0.3 . 1 . . . . . . . . 6418 1 606 . 1 1 127 127 THR H H 1 8.973 0.02 . 1 . . . . . . . . 6418 1 607 . 1 1 127 127 THR C C 13 175.538 0.3 . 1 . . . . . . . . 6418 1 608 . 1 1 127 127 THR CA C 13 59.959 0.3 . 1 . . . . . . . . 6418 1 609 . 1 1 127 127 THR CB C 13 71.744 0.3 . 1 . . . . . . . . 6418 1 610 . 1 1 127 127 THR N N 15 112.708 0.3 . 1 . . . . . . . . 6418 1 611 . 1 1 128 128 LEU H H 1 9.026 0.02 . 1 . . . . . . . . 6418 1 612 . 1 1 128 128 LEU C C 13 178.89 0.3 . 1 . . . . . . . . 6418 1 613 . 1 1 128 128 LEU CA C 13 58.091 0.3 . 1 . . . . . . . . 6418 1 614 . 1 1 128 128 LEU CB C 13 40.429 0.3 . 1 . . . . . . . . 6418 1 615 . 1 1 128 128 LEU N N 15 122.97 0.3 . 1 . . . . . . . . 6418 1 616 . 1 1 129 129 ASP H H 1 8.246 0.02 . 1 . . . . . . . . 6418 1 617 . 1 1 129 129 ASP C C 13 179.635 0.3 . 1 . . . . . . . . 6418 1 618 . 1 1 129 129 ASP CA C 13 57.686 0.3 . 1 . . . . . . . . 6418 1 619 . 1 1 129 129 ASP CB C 13 40.323 0.3 . 1 . . . . . . . . 6418 1 620 . 1 1 129 129 ASP N N 15 117.445 0.3 . 1 . . . . . . . . 6418 1 621 . 1 1 130 130 GLU H H 1 7.806 0.02 . 1 . . . . . . . . 6418 1 622 . 1 1 130 130 GLU C C 13 178.163 0.3 . 1 . . . . . . . . 6418 1 623 . 1 1 130 130 GLU CA C 13 59.252 0.3 . 1 . . . . . . . . 6418 1 624 . 1 1 130 130 GLU CB C 13 29.133 0.3 . 1 . . . . . . . . 6418 1 625 . 1 1 130 130 GLU N N 15 123.956 0.3 . 1 . . . . . . . . 6418 1 626 . 1 1 131 131 TRP H H 1 8.555 0.02 . 1 . . . . . . . . 6418 1 627 . 1 1 131 131 TRP C C 13 179.61 0.3 . 1 . . . . . . . . 6418 1 628 . 1 1 131 131 TRP CA C 13 58.81 0.3 . 1 . . . . . . . . 6418 1 629 . 1 1 131 131 TRP CB C 13 31.874 0.3 . 1 . . . . . . . . 6418 1 630 . 1 1 131 131 TRP N N 15 121.664 0.3 . 1 . . . . . . . . 6418 1 631 . 1 1 132 132 LYS H H 1 9.048 0.02 . 1 . . . . . . . . 6418 1 632 . 1 1 132 132 LYS C C 13 177.676 0.3 . 1 . . . . . . . . 6418 1 633 . 1 1 132 132 LYS CA C 13 59.439 0.3 . 1 . . . . . . . . 6418 1 634 . 1 1 132 132 LYS CB C 13 32.939 0.3 . 1 . . . . . . . . 6418 1 635 . 1 1 132 132 LYS N N 15 121.149 0.3 . 1 . . . . . . . . 6418 1 636 . 1 1 133 133 ALA H H 1 7.8 0.02 . 1 . . . . . . . . 6418 1 637 . 1 1 133 133 ALA C C 13 181.491 0.3 . 1 . . . . . . . . 6418 1 638 . 1 1 133 133 ALA CA C 13 55.049 0.3 . 1 . . . . . . . . 6418 1 639 . 1 1 133 133 ALA CB C 13 17.809 0.3 . 1 . . . . . . . . 6418 1 640 . 1 1 133 133 ALA N N 15 119.862 0.3 . 1 . . . . . . . . 6418 1 641 . 1 1 134 134 TYR H H 1 8.228 0.02 . 1 . . . . . . . . 6418 1 642 . 1 1 134 134 TYR C C 13 176.05 0.3 . 1 . . . . . . . . 6418 1 643 . 1 1 134 134 TYR CA C 13 62.388 0.3 . 1 . . . . . . . . 6418 1 644 . 1 1 134 134 TYR CB C 13 37.933 0.3 . 1 . . . . . . . . 6418 1 645 . 1 1 134 134 TYR N N 15 116.281 0.3 . 1 . . . . . . . . 6418 1 646 . 1 1 135 135 THR H H 1 8.047 0.02 . 1 . . . . . . . . 6418 1 647 . 1 1 135 135 THR C C 13 177.989 0.3 . 1 . . . . . . . . 6418 1 648 . 1 1 135 135 THR CA C 13 65.908 0.3 . 1 . . . . . . . . 6418 1 649 . 1 1 135 135 THR CB C 13 68.425 0.3 . 1 . . . . . . . . 6418 1 650 . 1 1 135 135 THR N N 15 108.937 0.3 . 1 . . . . . . . . 6418 1 651 . 1 1 136 136 LYS H H 1 7.918 0.02 . 1 . . . . . . . . 6418 1 652 . 1 1 136 136 LYS C C 13 179.93 0.3 . 1 . . . . . . . . 6418 1 653 . 1 1 136 136 LYS CA C 13 58.619 0.3 . 1 . . . . . . . . 6418 1 654 . 1 1 136 136 LYS CB C 13 32.047 0.3 . 1 . . . . . . . . 6418 1 655 . 1 1 136 136 LYS N N 15 122.071 0.3 . 1 . . . . . . . . 6418 1 656 . 1 1 137 137 ALA H H 1 7.323 0.02 . 1 . . . . . . . . 6418 1 657 . 1 1 137 137 ALA C C 13 179.548 0.3 . 1 . . . . . . . . 6418 1 658 . 1 1 137 137 ALA CA C 13 54.631 0.3 . 1 . . . . . . . . 6418 1 659 . 1 1 137 137 ALA CB C 13 18.296 0.3 . 1 . . . . . . . . 6418 1 660 . 1 1 137 137 ALA N N 15 122.477 0.3 . 1 . . . . . . . . 6418 1 661 . 1 1 138 138 ALA H H 1 8.431 0.02 . 1 . . . . . . . . 6418 1 662 . 1 1 138 138 ALA C C 13 177.257 0.3 . 1 . . . . . . . . 6418 1 663 . 1 1 138 138 ALA CA C 13 52.935 0.3 . 1 . . . . . . . . 6418 1 664 . 1 1 138 138 ALA CB C 13 19.298 0.3 . 1 . . . . . . . . 6418 1 665 . 1 1 138 138 ALA N N 15 116.271 0.3 . 1 . . . . . . . . 6418 1 666 . 1 1 139 139 GLY H H 1 7.675 0.02 . 1 . . . . . . . . 6418 1 667 . 1 1 139 139 GLY C C 13 173.195 0.3 . 1 . . . . . . . . 6418 1 668 . 1 1 139 139 GLY CA C 13 45.088 0.3 . 1 . . . . . . . . 6418 1 669 . 1 1 139 139 GLY N N 15 106.442 0.3 . 1 . . . . . . . . 6418 1 670 . 1 1 140 140 ILE H H 1 6.924 0.02 . 1 . . . . . . . . 6418 1 671 . 1 1 140 140 ILE C C 13 173.264 0.3 . 1 . . . . . . . . 6418 1 672 . 1 1 140 140 ILE CA C 13 62.91 0.3 . 1 . . . . . . . . 6418 1 673 . 1 1 140 140 ILE CB C 13 40.839 0.3 . 1 . . . . . . . . 6418 1 674 . 1 1 140 140 ILE N N 15 117.851 0.3 . 1 . . . . . . . . 6418 1 675 . 1 1 141 141 ILE H H 1 6.381 0.02 . 1 . . . . . . . . 6418 1 676 . 1 1 141 141 ILE C C 13 175.104 0.3 . 1 . . . . . . . . 6418 1 677 . 1 1 141 141 ILE CA C 13 61.458 0.3 . 1 . . . . . . . . 6418 1 678 . 1 1 141 141 ILE CB C 13 41.002 0.3 . 1 . . . . . . . . 6418 1 679 . 1 1 141 141 ILE N N 15 114.634 0.3 . 1 . . . . . . . . 6418 1 680 . 1 1 142 142 GLN H H 1 8.386 0.02 . 1 . . . . . . . . 6418 1 681 . 1 1 142 142 GLN C C 13 175.875 0.3 . 1 . . . . . . . . 6418 1 682 . 1 1 142 142 GLN CA C 13 56.478 0.3 . 1 . . . . . . . . 6418 1 683 . 1 1 142 142 GLN CB C 13 30.515 0.3 . 1 . . . . . . . . 6418 1 684 . 1 1 142 142 GLN N N 15 123.44 0.3 . 1 . . . . . . . . 6418 1 685 . 1 1 143 143 SER H H 1 8.578 0.02 . 1 . . . . . . . . 6418 1 686 . 1 1 143 143 SER C C 13 175.252 0.3 . 1 . . . . . . . . 6418 1 687 . 1 1 143 143 SER CA C 13 56.971 0.3 . 1 . . . . . . . . 6418 1 688 . 1 1 143 143 SER CB C 13 64.103 0.3 . 1 . . . . . . . . 6418 1 689 . 1 1 143 143 SER N N 15 116.991 0.3 . 1 . . . . . . . . 6418 1 690 . 1 1 144 144 SER H H 1 8.991 0.02 . 1 . . . . . . . . 6418 1 691 . 1 1 144 144 SER C C 13 175.91 0.3 . 1 . . . . . . . . 6418 1 692 . 1 1 144 144 SER CA C 13 62.766 0.3 . 1 . . . . . . . . 6418 1 693 . 1 1 144 144 SER CB C 13 64.13 0.3 . 1 . . . . . . . . 6418 1 694 . 1 1 144 144 SER N N 15 122.272 0.3 . 1 . . . . . . . . 6418 1 695 . 1 1 145 145 GLU H H 1 8.941 0.02 . 1 . . . . . . . . 6418 1 696 . 1 1 145 145 GLU C C 13 179.089 0.3 . 1 . . . . . . . . 6418 1 697 . 1 1 145 145 GLU CA C 13 59.712 0.3 . 1 . . . . . . . . 6418 1 698 . 1 1 145 145 GLU CB C 13 28.616 0.3 . 1 . . . . . . . . 6418 1 699 . 1 1 145 145 GLU N N 15 120.269 0.3 . 1 . . . . . . . . 6418 1 700 . 1 1 146 146 ASP H H 1 7.623 0.02 . 1 . . . . . . . . 6418 1 701 . 1 1 146 146 ASP C C 13 178.185 0.3 . 1 . . . . . . . . 6418 1 702 . 1 1 146 146 ASP CA C 13 58.154 0.3 . 1 . . . . . . . . 6418 1 703 . 1 1 146 146 ASP CB C 13 41.262 0.3 . 1 . . . . . . . . 6418 1 704 . 1 1 146 146 ASP N N 15 120.118 0.3 . 1 . . . . . . . . 6418 1 705 . 1 1 147 147 CYS H H 1 7.067 0.02 . 1 . . . . . . . . 6418 1 706 . 1 1 147 147 CYS C C 13 176.654 0.3 . 1 . . . . . . . . 6418 1 707 . 1 1 147 147 CYS CA C 13 62.958 0.3 . 1 . . . . . . . . 6418 1 708 . 1 1 147 147 CYS CB C 13 28.247 0.3 . 1 . . . . . . . . 6418 1 709 . 1 1 147 147 CYS N N 15 116.216 0.3 . 1 . . . . . . . . 6418 1 710 . 1 1 148 148 GLU H H 1 7.675 0.02 . 1 . . . . . . . . 6418 1 711 . 1 1 148 148 GLU C C 13 180.028 0.3 . 1 . . . . . . . . 6418 1 712 . 1 1 148 148 GLU CA C 13 59.123 0.3 . 1 . . . . . . . . 6418 1 713 . 1 1 148 148 GLU CB C 13 28.542 0.3 . 1 . . . . . . . . 6418 1 714 . 1 1 148 148 GLU N N 15 115.945 0.3 . 1 . . . . . . . . 6418 1 715 . 1 1 149 149 GLU H H 1 7.609 0.02 . 1 . . . . . . . . 6418 1 716 . 1 1 149 149 GLU C C 13 178.011 0.3 . 1 . . . . . . . . 6418 1 717 . 1 1 149 149 GLU CA C 13 59.159 0.3 . 1 . . . . . . . . 6418 1 718 . 1 1 149 149 GLU CB C 13 28.648 0.3 . 1 . . . . . . . . 6418 1 719 . 1 1 149 149 GLU N N 15 121.632 0.3 . 1 . . . . . . . . 6418 1 720 . 1 1 150 150 THR H H 1 7.712 0.02 . 1 . . . . . . . . 6418 1 721 . 1 1 150 150 THR C C 13 176.302 0.3 . 1 . . . . . . . . 6418 1 722 . 1 1 150 150 THR CA C 13 66.26 0.3 . 1 . . . . . . . . 6418 1 723 . 1 1 150 150 THR CB C 13 69.542 0.3 . 1 . . . . . . . . 6418 1 724 . 1 1 150 150 THR N N 15 115.7 0.3 . 1 . . . . . . . . 6418 1 725 . 1 1 151 151 PHE H H 1 7.079 0.02 . 1 . . . . . . . . 6418 1 726 . 1 1 151 151 PHE CA C 13 61.46 0.3 . 1 . . . . . . . . 6418 1 727 . 1 1 151 151 PHE CB C 13 38.338 0.3 . 1 . . . . . . . . 6418 1 728 . 1 1 151 151 PHE N N 15 119.982 0.3 . 1 . . . . . . . . 6418 1 729 . 1 1 152 152 ARG H H 1 7.693 0.02 . 1 . . . . . . . . 6418 1 730 . 1 1 152 152 ARG CA C 13 59.217 0.3 . 1 . . . . . . . . 6418 1 731 . 1 1 152 152 ARG CB C 13 30.816 0.3 . 1 . . . . . . . . 6418 1 732 . 1 1 152 152 ARG N N 15 119.477 0.3 . 1 . . . . . . . . 6418 1 733 . 1 1 154 154 CYS H H 1 7.219 0.02 . 1 . . . . . . . . 6418 1 734 . 1 1 154 154 CYS CA C 13 60.386 0.3 . 1 . . . . . . . . 6418 1 735 . 1 1 154 154 CYS CB C 13 28.917 0.3 . 1 . . . . . . . . 6418 1 736 . 1 1 154 154 CYS N N 15 115.103 0.3 . 1 . . . . . . . . 6418 1 737 . 1 1 156 156 ILE C C 13 175.927 0.3 . 1 . . . . . . . . 6418 1 738 . 1 1 156 156 ILE CA C 13 58.648 0.3 . 1 . . . . . . . . 6418 1 739 . 1 1 156 156 ILE CB C 13 38.191 0.3 . 1 . . . . . . . . 6418 1 740 . 1 1 157 157 ASP H H 1 8.463 0.02 . 1 . . . . . . . . 6418 1 741 . 1 1 157 157 ASP C C 13 177.573 0.3 . 1 . . . . . . . . 6418 1 742 . 1 1 157 157 ASP CA C 13 54.08 0.3 . 1 . . . . . . . . 6418 1 743 . 1 1 157 157 ASP CB C 13 41.988 0.3 . 1 . . . . . . . . 6418 1 744 . 1 1 157 157 ASP N N 15 125.454 0.3 . 1 . . . . . . . . 6418 1 745 . 1 1 158 158 GLU H H 1 8.772 0.02 . 1 . . . . . . . . 6418 1 746 . 1 1 158 158 GLU C C 13 177.448 0.3 . 1 . . . . . . . . 6418 1 747 . 1 1 158 158 GLU CA C 13 59.327 0.3 . 1 . . . . . . . . 6418 1 748 . 1 1 158 158 GLU CB C 13 28.973 0.3 . 1 . . . . . . . . 6418 1 749 . 1 1 158 158 GLU N N 15 119.687 0.3 . 1 . . . . . . . . 6418 1 750 . 1 1 159 159 SER H H 1 8.532 0.02 . 1 . . . . . . . . 6418 1 751 . 1 1 159 159 SER C C 13 174.935 0.3 . 1 . . . . . . . . 6418 1 752 . 1 1 159 159 SER CA C 13 58.828 0.3 . 1 . . . . . . . . 6418 1 753 . 1 1 159 159 SER CB C 13 63.88 0.3 . 1 . . . . . . . . 6418 1 754 . 1 1 159 159 SER N N 15 115.624 0.3 . 1 . . . . . . . . 6418 1 755 . 1 1 160 160 GLY H H 1 8.337 0.02 . 1 . . . . . . . . 6418 1 756 . 1 1 160 160 GLY C C 13 172.93 0.3 . 1 . . . . . . . . 6418 1 757 . 1 1 160 160 GLY CA C 13 44.871 0.3 . 1 . . . . . . . . 6418 1 758 . 1 1 160 160 GLY N N 15 111.312 0.3 . 1 . . . . . . . . 6418 1 759 . 1 1 161 161 GLN H H 1 8.042 0.02 . 1 . . . . . . . . 6418 1 760 . 1 1 161 161 GLN C C 13 173.727 0.3 . 1 . . . . . . . . 6418 1 761 . 1 1 161 161 GLN CA C 13 54.742 0.3 . 1 . . . . . . . . 6418 1 762 . 1 1 161 161 GLN CB C 13 31.667 0.3 . 1 . . . . . . . . 6418 1 763 . 1 1 161 161 GLN N N 15 116.742 0.3 . 1 . . . . . . . . 6418 1 764 . 1 1 162 162 LEU H H 1 9.155 0.02 . 1 . . . . . . . . 6418 1 765 . 1 1 162 162 LEU C C 13 174.836 0.3 . 1 . . . . . . . . 6418 1 766 . 1 1 162 162 LEU CA C 13 53.637 0.3 . 1 . . . . . . . . 6418 1 767 . 1 1 162 162 LEU CB C 13 44.813 0.3 . 1 . . . . . . . . 6418 1 768 . 1 1 162 162 LEU N N 15 125.235 0.3 . 1 . . . . . . . . 6418 1 769 . 1 1 163 163 ASP H H 1 8.508 0.02 . 1 . . . . . . . . 6418 1 770 . 1 1 163 163 ASP C C 13 176.155 0.3 . 1 . . . . . . . . 6418 1 771 . 1 1 163 163 ASP CA C 13 52.658 0.3 . 1 . . . . . . . . 6418 1 772 . 1 1 163 163 ASP CB C 13 43.286 0.3 . 1 . . . . . . . . 6418 1 773 . 1 1 163 163 ASP N N 15 126.329 0.3 . 1 . . . . . . . . 6418 1 774 . 1 1 164 164 VAL H H 1 8.035 0.02 . 1 . . . . . . . . 6418 1 775 . 1 1 164 164 VAL C C 13 178.118 0.3 . 1 . . . . . . . . 6418 1 776 . 1 1 164 164 VAL CA C 13 64.629 0.3 . 1 . . . . . . . . 6418 1 777 . 1 1 164 164 VAL CB C 13 31.56 0.3 . 1 . . . . . . . . 6418 1 778 . 1 1 164 164 VAL N N 15 120.116 0.3 . 1 . . . . . . . . 6418 1 779 . 1 1 165 165 ASP H H 1 8.586 0.02 . 1 . . . . . . . . 6418 1 780 . 1 1 165 165 ASP C C 13 178.145 0.3 . 1 . . . . . . . . 6418 1 781 . 1 1 165 165 ASP CA C 13 58.142 0.3 . 1 . . . . . . . . 6418 1 782 . 1 1 165 165 ASP CB C 13 41 0.3 . 1 . . . . . . . . 6418 1 783 . 1 1 165 165 ASP N N 15 127.913 0.3 . 1 . . . . . . . . 6418 1 784 . 1 1 166 166 GLU H H 1 8.132 0.02 . 1 . . . . . . . . 6418 1 785 . 1 1 166 166 GLU C C 13 178.329 0.3 . 1 . . . . . . . . 6418 1 786 . 1 1 166 166 GLU CA C 13 58.286 0.3 . 1 . . . . . . . . 6418 1 787 . 1 1 166 166 GLU CB C 13 28.736 0.3 . 1 . . . . . . . . 6418 1 788 . 1 1 166 166 GLU N N 15 122.659 0.3 . 1 . . . . . . . . 6418 1 789 . 1 1 167 167 MET H H 1 8.251 0.02 . 1 . . . . . . . . 6418 1 790 . 1 1 167 167 MET C C 13 178.162 0.3 . 1 . . . . . . . . 6418 1 791 . 1 1 167 167 MET CA C 13 57.582 0.3 . 1 . . . . . . . . 6418 1 792 . 1 1 167 167 MET CB C 13 32.661 0.3 . 1 . . . . . . . . 6418 1 793 . 1 1 167 167 MET N N 15 117.869 0.3 . 1 . . . . . . . . 6418 1 794 . 1 1 168 168 THR H H 1 8.139 0.02 . 1 . . . . . . . . 6418 1 795 . 1 1 168 168 THR C C 13 174.724 0.3 . 1 . . . . . . . . 6418 1 796 . 1 1 168 168 THR CA C 13 59.869 0.3 . 1 . . . . . . . . 6418 1 797 . 1 1 168 168 THR CB C 13 68.444 0.3 . 1 . . . . . . . . 6418 1 798 . 1 1 168 168 THR N N 15 114.842 0.3 . 1 . . . . . . . . 6418 1 799 . 1 1 169 169 ARG H H 1 7.65 0.02 . 1 . . . . . . . . 6418 1 800 . 1 1 169 169 ARG C C 13 177.652 0.3 . 1 . . . . . . . . 6418 1 801 . 1 1 169 169 ARG CA C 13 60.713 0.3 . 1 . . . . . . . . 6418 1 802 . 1 1 169 169 ARG CB C 13 28.64 0.3 . 1 . . . . . . . . 6418 1 803 . 1 1 169 169 ARG N N 15 113.706 0.3 . 1 . . . . . . . . 6418 1 804 . 1 1 170 170 GLN H H 1 8.221 0.02 . 1 . . . . . . . . 6418 1 805 . 1 1 170 170 GLN C C 13 178.689 0.3 . 1 . . . . . . . . 6418 1 806 . 1 1 170 170 GLN CA C 13 57.464 0.3 . 1 . . . . . . . . 6418 1 807 . 1 1 170 170 GLN CB C 13 26.911 0.3 . 1 . . . . . . . . 6418 1 808 . 1 1 170 170 GLN N N 15 118.243 0.3 . 1 . . . . . . . . 6418 1 809 . 1 1 171 171 HIS H H 1 8.574 0.02 . 1 . . . . . . . . 6418 1 810 . 1 1 171 171 HIS C C 13 178.064 0.3 . 1 . . . . . . . . 6418 1 811 . 1 1 171 171 HIS CA C 13 57.937 0.3 . 1 . . . . . . . . 6418 1 812 . 1 1 171 171 HIS CB C 13 29.565 0.3 . 1 . . . . . . . . 6418 1 813 . 1 1 171 171 HIS N N 15 118.373 0.3 . 1 . . . . . . . . 6418 1 814 . 1 1 172 172 LEU H H 1 8.562 0.02 . 1 . . . . . . . . 6418 1 815 . 1 1 172 172 LEU C C 13 179.772 0.3 . 1 . . . . . . . . 6418 1 816 . 1 1 172 172 LEU CA C 13 58.922 0.3 . 1 . . . . . . . . 6418 1 817 . 1 1 172 172 LEU CB C 13 41.813 0.3 . 1 . . . . . . . . 6418 1 818 . 1 1 172 172 LEU N N 15 121.675 0.3 . 1 . . . . . . . . 6418 1 819 . 1 1 173 173 GLY H H 1 7.311 0.02 . 1 . . . . . . . . 6418 1 820 . 1 1 173 173 GLY C C 13 175.668 0.3 . 1 . . . . . . . . 6418 1 821 . 1 1 173 173 GLY CA C 13 47.021 0.3 . 1 . . . . . . . . 6418 1 822 . 1 1 173 173 GLY N N 15 130.07 0.3 . 1 . . . . . . . . 6418 1 823 . 1 1 174 174 PHE H H 1 8.918 0.02 . 1 . . . . . . . . 6418 1 824 . 1 1 174 174 PHE C C 13 176.293 0.3 . 1 . . . . . . . . 6418 1 825 . 1 1 174 174 PHE CA C 13 60.782 0.3 . 1 . . . . . . . . 6418 1 826 . 1 1 174 174 PHE CB C 13 43.029 0.3 . 1 . . . . . . . . 6418 1 827 . 1 1 174 174 PHE N N 15 121.966 0.3 . 1 . . . . . . . . 6418 1 828 . 1 1 175 175 TRP H H 1 8.868 0.02 . 1 . . . . . . . . 6418 1 829 . 1 1 175 175 TRP C C 13 179.917 0.3 . 1 . . . . . . . . 6418 1 830 . 1 1 175 175 TRP CA C 13 56.934 0.3 . 1 . . . . . . . . 6418 1 831 . 1 1 175 175 TRP CB C 13 31.783 0.3 . 1 . . . . . . . . 6418 1 832 . 1 1 175 175 TRP N N 15 109.381 0.3 . 1 . . . . . . . . 6418 1 833 . 1 1 176 176 TYR H H 1 7.895 0.02 . 1 . . . . . . . . 6418 1 834 . 1 1 176 176 TYR C C 13 177.759 0.3 . 1 . . . . . . . . 6418 1 835 . 1 1 176 176 TYR CA C 13 57.571 0.3 . 1 . . . . . . . . 6418 1 836 . 1 1 176 176 TYR CB C 13 39.067 0.3 . 1 . . . . . . . . 6418 1 837 . 1 1 176 176 TYR N N 15 115.511 0.3 . 1 . . . . . . . . 6418 1 838 . 1 1 177 177 THR H H 1 8.217 0.02 . 1 . . . . . . . . 6418 1 839 . 1 1 177 177 THR C C 13 174.668 0.3 . 1 . . . . . . . . 6418 1 840 . 1 1 177 177 THR CA C 13 62.223 0.3 . 1 . . . . . . . . 6418 1 841 . 1 1 177 177 THR CB C 13 70.901 0.3 . 1 . . . . . . . . 6418 1 842 . 1 1 177 177 THR N N 15 106.502 0.3 . 1 . . . . . . . . 6418 1 843 . 1 1 178 178 MET H H 1 7.627 0.02 . 1 . . . . . . . . 6418 1 844 . 1 1 178 178 MET C C 13 179.358 0.3 . 1 . . . . . . . . 6418 1 845 . 1 1 178 178 MET CA C 13 55.958 0.3 . 1 . . . . . . . . 6418 1 846 . 1 1 178 178 MET CB C 13 28.658 0.3 . 1 . . . . . . . . 6418 1 847 . 1 1 178 178 MET N N 15 113.706 0.3 . 1 . . . . . . . . 6418 1 848 . 1 1 180 180 PRO C C 13 178.648 0.3 . 1 . . . . . . . . 6418 1 849 . 1 1 180 180 PRO CA C 13 64.415 0.3 . 1 . . . . . . . . 6418 1 850 . 1 1 180 180 PRO CB C 13 32.231 0.3 . 1 . . . . . . . . 6418 1 851 . 1 1 181 181 ALA H H 1 8.654 0.02 . 1 . . . . . . . . 6418 1 852 . 1 1 181 181 ALA C C 13 179.228 0.3 . 1 . . . . . . . . 6418 1 853 . 1 1 181 181 ALA CA C 13 53.854 0.3 . 1 . . . . . . . . 6418 1 854 . 1 1 181 181 ALA CB C 13 18.878 0.3 . 1 . . . . . . . . 6418 1 855 . 1 1 181 181 ALA N N 15 119.312 0.3 . 1 . . . . . . . . 6418 1 856 . 1 1 182 182 CYS H H 1 7.819 0.02 . 1 . . . . . . . . 6418 1 857 . 1 1 182 182 CYS C C 13 173.151 0.3 . 1 . . . . . . . . 6418 1 858 . 1 1 182 182 CYS CA C 13 57.573 0.3 . 1 . . . . . . . . 6418 1 859 . 1 1 182 182 CYS CB C 13 28.481 0.3 . 1 . . . . . . . . 6418 1 860 . 1 1 182 182 CYS N N 15 115.913 0.3 . 1 . . . . . . . . 6418 1 861 . 1 1 183 183 GLU H H 1 6.791 0.02 . 1 . . . . . . . . 6418 1 862 . 1 1 183 183 GLU C C 13 176.146 0.3 . 1 . . . . . . . . 6418 1 863 . 1 1 183 183 GLU CA C 13 57.559 0.3 . 1 . . . . . . . . 6418 1 864 . 1 1 183 183 GLU CB C 13 30.213 0.3 . 1 . . . . . . . . 6418 1 865 . 1 1 183 183 GLU N N 15 116.922 0.3 . 1 . . . . . . . . 6418 1 866 . 1 1 184 184 LYS H H 1 8.94 0.02 . 1 . . . . . . . . 6418 1 867 . 1 1 184 184 LYS C C 13 177.244 0.3 . 1 . . . . . . . . 6418 1 868 . 1 1 184 184 LYS CA C 13 57.514 0.3 . 1 . . . . . . . . 6418 1 869 . 1 1 184 184 LYS CB C 13 29.539 0.3 . 1 . . . . . . . . 6418 1 870 . 1 1 184 184 LYS N N 15 110.971 0.3 . 1 . . . . . . . . 6418 1 871 . 1 1 185 185 LEU H H 1 7.23 0.02 . 1 . . . . . . . . 6418 1 872 . 1 1 185 185 LEU C C 13 175.814 0.3 . 1 . . . . . . . . 6418 1 873 . 1 1 185 185 LEU CA C 13 57.574 0.3 . 1 . . . . . . . . 6418 1 874 . 1 1 185 185 LEU CB C 13 35.265 0.3 . 1 . . . . . . . . 6418 1 875 . 1 1 185 185 LEU N N 15 119.509 0.3 . 1 . . . . . . . . 6418 1 876 . 1 1 186 186 TYR H H 1 7.536 0.02 . 1 . . . . . . . . 6418 1 877 . 1 1 186 186 TYR C C 13 174.792 0.3 . 1 . . . . . . . . 6418 1 878 . 1 1 186 186 TYR CA C 13 56.859 0.3 . 1 . . . . . . . . 6418 1 879 . 1 1 186 186 TYR CB C 13 39.555 0.3 . 1 . . . . . . . . 6418 1 880 . 1 1 186 186 TYR N N 15 112.881 0.3 . 1 . . . . . . . . 6418 1 881 . 1 1 187 187 GLY H H 1 7.993 0.02 . 1 . . . . . . . . 6418 1 882 . 1 1 187 187 GLY C C 13 175.824 0.3 . 1 . . . . . . . . 6418 1 883 . 1 1 187 187 GLY CA C 13 46.658 0.3 . 1 . . . . . . . . 6418 1 884 . 1 1 187 187 GLY N N 15 106.53 0.3 . 1 . . . . . . . . 6418 1 885 . 1 1 188 188 GLY H H 1 9.07 0.02 . 1 . . . . . . . . 6418 1 886 . 1 1 188 188 GLY C C 13 174.506 0.3 . 1 . . . . . . . . 6418 1 887 . 1 1 188 188 GLY CA C 13 45.175 0.3 . 1 . . . . . . . . 6418 1 888 . 1 1 188 188 GLY N N 15 115.206 0.3 . 1 . . . . . . . . 6418 1 889 . 1 1 189 189 ALA H H 1 7.847 0.02 . 1 . . . . . . . . 6418 1 890 . 1 1 189 189 ALA C C 13 177.387 0.3 . 1 . . . . . . . . 6418 1 891 . 1 1 189 189 ALA CA C 13 54.628 0.3 . 1 . . . . . . . . 6418 1 892 . 1 1 189 189 ALA CB C 13 20.991 0.3 . 1 . . . . . . . . 6418 1 893 . 1 1 189 189 ALA N N 15 121.916 0.3 . 1 . . . . . . . . 6418 1 894 . 1 1 190 190 VAL H H 1 6.015 0.02 . 1 . . . . . . . . 6418 1 895 . 1 1 190 190 VAL C C 13 172.783 0.3 . 1 . . . . . . . . 6418 1 896 . 1 1 190 190 VAL CA C 13 57.721 0.3 . 1 . . . . . . . . 6418 1 897 . 1 1 190 190 VAL CB C 13 35.974 0.3 . 1 . . . . . . . . 6418 1 898 . 1 1 190 190 VAL N N 15 113.168 0.3 . 1 . . . . . . . . 6418 1 stop_ save_