data_53875 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53875 _Entry.Title ; 1H, 15N, and 13C resonance assignments of the calmodulin-LL-37 fusion protein in the Ca2+-bound state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-06-17 _Entry.Accession_date 2026-06-17 _Entry.Last_release_date 2026-06-17 _Entry.Original_release_date 2026-06-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; This entry describes a calmodulin-LL-37 fusion protein with a 20-residue N-terminal insertion containing a hexahistidine tag. The CaM and LL-37 regions are connected by a linker containing the enterokinase recognition sequence DDDDK. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mitsuki Shibagaki . . . 0000-0001-9701-6583 53875 2 Hiroyuki Kumeta . . . 0000-0003-3713-2122 53875 3 Tomoyasu Aizawa . . . 0000-0001-9134-7576 53875 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53875 spectral_peak_list 1 53875 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 389 53875 '15N chemical shifts' 161 53875 '1H chemical shifts' 214 53875 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 . . 2026-09-18 . original BMRB . 53875 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53876 '1H and 15N resonance assignments of the calmodulin-LL-37 fusion protein in the Ca2+-free state' 53875 BMRB 53877 '1H and 15N resonance assignments of the calmodulin in the Ca2+-bound state' 53875 BMRB 53878 '1H and 15N resonance assignments of the calmodulin in the Ca2+-free state' 53875 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53875 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42727664 _Citation.DOI 10.1016/j.ijbiomac.2026.154370 _Citation.Full_citation . _Citation.Title ; Calmodulin-tagging prevents aggregation and facilitates the proteolytic release of the recombinant human cathelicidin LL-37 by accommodating its hydrophobic regions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full . _Citation.Journal_volume 382 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 154370 _Citation.Page_last 154370 _Citation.Year 2026 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mitsuki Shibagaki . . . . 53875 1 2 Jeremia Chrisnanto . O. . . 53875 1 3 Dessalegn Tefera . A. . . 53875 1 4 Hiroyuki Kumeta . . . . 53875 1 5 Kosuke Maeda . . . . 53875 1 6 Kotaro Tsukioka . . . . 53875 1 7 Waka Ueda . . . . 53875 1 8 Fumi Hirai . . . . 53875 1 9 Yasuhiro Kumaki . . . . 53875 1 10 Sakae Tsuda . . . . 53875 1 11 Tatsuya Arai . . . . 53875 1 12 Tomoyasu Aizawa . . . . 53875 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID LL-37 53875 1 MD 53875 1 NMR 53875 1 aggregation 53875 1 calmodulin 53875 1 'protein solubilization' 53875 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53875 _Assembly.ID 1 _Assembly.Name 'calmodulin-LL-37 fusion protein' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 4 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 24279.96 _Assembly.Enzyme_commission_number . _Assembly.Details '4 calcium ions bound to the EF hands' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'calmodulin-LL-37 fusion protein' 1 $entity_1 . . yes native no no . . . 53875 1 2 'calcium ions, 1' 2 $entity_CA . . no native no no . . . 53875 1 3 'calcium ions, 2' 2 $entity_CA . . no native no no . . . 53875 1 4 'calcium ions, 3' 2 $entity_CA . . no native no no . . . 53875 1 5 'calcium ions, 4' 2 $entity_CA . . no native no no . . . 53875 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53875 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MADQLTEEQIAEFKEAFSLF DKDGDGTITTKELGTVMRSL GQNPTEAELQDMINEVDADG NGTIDFPEFLTMMARKMKDT DSEEEIREAFRVFDKDGNGY ISAAELRHVMTNLGEKLTDE EVDEMIREADIDGDGQVNYE EFVQMMTAKGGTDDDDKLLG DFFRKSKEKIGKEFKRIVQR IKDFLRNLVPRTES ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 214 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . MET . 53875 1 2 . GLY . 53875 1 3 . SER . 53875 1 4 . SER . 53875 1 5 . HIS . 53875 1 6 . HIS . 53875 1 7 . HIS . 53875 1 8 . HIS . 53875 1 9 . HIS . 53875 1 10 . HIS . 53875 1 11 . SER . 53875 1 12 . SER . 53875 1 13 . GLY . 53875 1 14 . LEU . 53875 1 15 . VAL . 53875 1 16 . PRO . 53875 1 17 . ARG . 53875 1 18 . GLY . 53875 1 19 . SER . 53875 1 20 . HIS . 53875 1 21 . MET . 53875 1 22 . ALA . 53875 1 23 . ASP . 53875 1 24 . GLN . 53875 1 25 . LEU . 53875 1 26 . THR . 53875 1 27 . GLU . 53875 1 28 . GLU . 53875 1 29 . GLN . 53875 1 30 . ILE . 53875 1 31 . ALA . 53875 1 32 . GLU . 53875 1 33 . PHE . 53875 1 34 . LYS . 53875 1 35 . GLU . 53875 1 36 . ALA . 53875 1 37 . PHE . 53875 1 38 . SER . 53875 1 39 . LEU . 53875 1 40 . PHE . 53875 1 41 . ASP . 53875 1 42 . LYS . 53875 1 43 . ASP . 53875 1 44 . GLY . 53875 1 45 . ASP . 53875 1 46 . GLY . 53875 1 47 . THR . 53875 1 48 . ILE . 53875 1 49 . THR . 53875 1 50 . THR . 53875 1 51 . LYS . 53875 1 52 . GLU . 53875 1 53 . LEU . 53875 1 54 . GLY . 53875 1 55 . THR . 53875 1 56 . VAL . 53875 1 57 . MET . 53875 1 58 . ARG . 53875 1 59 . SER . 53875 1 60 . LEU . 53875 1 61 . GLY . 53875 1 62 . GLN . 53875 1 63 . ASN . 53875 1 64 . PRO . 53875 1 65 . THR . 53875 1 66 . GLU . 53875 1 67 . ALA . 53875 1 68 . GLU . 53875 1 69 . LEU . 53875 1 70 . GLN . 53875 1 71 . ASP . 53875 1 72 . MET . 53875 1 73 . ILE . 53875 1 74 . ASN . 53875 1 75 . GLU . 53875 1 76 . VAL . 53875 1 77 . ASP . 53875 1 78 . ALA . 53875 1 79 . ASP . 53875 1 80 . GLY . 53875 1 81 . ASN . 53875 1 82 . GLY . 53875 1 83 . THR . 53875 1 84 . ILE . 53875 1 85 . ASP . 53875 1 86 . PHE . 53875 1 87 . PRO . 53875 1 88 . GLU . 53875 1 89 . PHE . 53875 1 90 . LEU . 53875 1 91 . THR . 53875 1 92 . MET . 53875 1 93 . MET . 53875 1 94 . ALA . 53875 1 95 . ARG . 53875 1 96 . LYS . 53875 1 97 . MET . 53875 1 98 . LYS . 53875 1 99 . ASP . 53875 1 100 . THR . 53875 1 101 . ASP . 53875 1 102 . SER . 53875 1 103 . GLU . 53875 1 104 . GLU . 53875 1 105 . GLU . 53875 1 106 . ILE . 53875 1 107 . ARG . 53875 1 108 . GLU . 53875 1 109 . ALA . 53875 1 110 . PHE . 53875 1 111 . ARG . 53875 1 112 . VAL . 53875 1 113 . PHE . 53875 1 114 . ASP . 53875 1 115 . LYS . 53875 1 116 . ASP . 53875 1 117 . GLY . 53875 1 118 . ASN . 53875 1 119 . GLY . 53875 1 120 . TYR . 53875 1 121 . ILE . 53875 1 122 . SER . 53875 1 123 . ALA . 53875 1 124 . ALA . 53875 1 125 . GLU . 53875 1 126 . LEU . 53875 1 127 . ARG . 53875 1 128 . HIS . 53875 1 129 . VAL . 53875 1 130 . MET . 53875 1 131 . THR . 53875 1 132 . ASN . 53875 1 133 . LEU . 53875 1 134 . GLY . 53875 1 135 . GLU . 53875 1 136 . LYS . 53875 1 137 . LEU . 53875 1 138 . THR . 53875 1 139 . ASP . 53875 1 140 . GLU . 53875 1 141 . GLU . 53875 1 142 . VAL . 53875 1 143 . ASP . 53875 1 144 . GLU . 53875 1 145 . MET . 53875 1 146 . ILE . 53875 1 147 . ARG . 53875 1 148 . GLU . 53875 1 149 . ALA . 53875 1 150 . ASP . 53875 1 151 . ILE . 53875 1 152 . ASP . 53875 1 153 . GLY . 53875 1 154 . ASP . 53875 1 155 . GLY . 53875 1 156 . GLN . 53875 1 157 . VAL . 53875 1 158 . ASN . 53875 1 159 . TYR . 53875 1 160 . GLU . 53875 1 161 . GLU . 53875 1 162 . PHE . 53875 1 163 . VAL . 53875 1 164 . GLN . 53875 1 165 . MET . 53875 1 166 . MET . 53875 1 167 . THR . 53875 1 168 . ALA . 53875 1 169 . LYS . 53875 1 170 . GLY . 53875 1 171 . GLY . 53875 1 172 . THR . 53875 1 173 . ASP . 53875 1 174 . ASP . 53875 1 175 . ASP . 53875 1 176 . ASP . 53875 1 177 . LYS . 53875 1 178 . LEU . 53875 1 179 . LEU . 53875 1 180 . GLY . 53875 1 181 . ASP . 53875 1 182 . PHE . 53875 1 183 . PHE . 53875 1 184 . ARG . 53875 1 185 . LYS . 53875 1 186 . SER . 53875 1 187 . LYS . 53875 1 188 . GLU . 53875 1 189 . LYS . 53875 1 190 . ILE . 53875 1 191 . GLY . 53875 1 192 . LYS . 53875 1 193 . GLU . 53875 1 194 . PHE . 53875 1 195 . LYS . 53875 1 196 . ARG . 53875 1 197 . ILE . 53875 1 198 . VAL . 53875 1 199 . GLN . 53875 1 200 . ARG . 53875 1 201 . ILE . 53875 1 202 . LYS . 53875 1 203 . ASP . 53875 1 204 . PHE . 53875 1 205 . LEU . 53875 1 206 . ARG . 53875 1 207 . ASN . 53875 1 208 . LEU . 53875 1 209 . VAL . 53875 1 210 . PRO . 53875 1 211 . ARG . 53875 1 212 . THR . 53875 1 213 . GLU . 53875 1 214 . SER . 53875 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 53875 1 . GLY 2 2 53875 1 . SER 3 3 53875 1 . SER 4 4 53875 1 . HIS 5 5 53875 1 . HIS 6 6 53875 1 . HIS 7 7 53875 1 . HIS 8 8 53875 1 . HIS 9 9 53875 1 . HIS 10 10 53875 1 . SER 11 11 53875 1 . SER 12 12 53875 1 . GLY 13 13 53875 1 . LEU 14 14 53875 1 . VAL 15 15 53875 1 . PRO 16 16 53875 1 . ARG 17 17 53875 1 . GLY 18 18 53875 1 . SER 19 19 53875 1 . HIS 20 20 53875 1 . MET 21 21 53875 1 . ALA 22 22 53875 1 . ASP 23 23 53875 1 . GLN 24 24 53875 1 . LEU 25 25 53875 1 . THR 26 26 53875 1 . GLU 27 27 53875 1 . GLU 28 28 53875 1 . GLN 29 29 53875 1 . ILE 30 30 53875 1 . ALA 31 31 53875 1 . GLU 32 32 53875 1 . PHE 33 33 53875 1 . LYS 34 34 53875 1 . GLU 35 35 53875 1 . ALA 36 36 53875 1 . PHE 37 37 53875 1 . SER 38 38 53875 1 . LEU 39 39 53875 1 . PHE 40 40 53875 1 . ASP 41 41 53875 1 . LYS 42 42 53875 1 . ASP 43 43 53875 1 . GLY 44 44 53875 1 . ASP 45 45 53875 1 . GLY 46 46 53875 1 . THR 47 47 53875 1 . ILE 48 48 53875 1 . THR 49 49 53875 1 . THR 50 50 53875 1 . LYS 51 51 53875 1 . GLU 52 52 53875 1 . LEU 53 53 53875 1 . GLY 54 54 53875 1 . THR 55 55 53875 1 . VAL 56 56 53875 1 . MET 57 57 53875 1 . ARG 58 58 53875 1 . SER 59 59 53875 1 . LEU 60 60 53875 1 . GLY 61 61 53875 1 . GLN 62 62 53875 1 . ASN 63 63 53875 1 . PRO 64 64 53875 1 . THR 65 65 53875 1 . GLU 66 66 53875 1 . ALA 67 67 53875 1 . GLU 68 68 53875 1 . LEU 69 69 53875 1 . GLN 70 70 53875 1 . ASP 71 71 53875 1 . MET 72 72 53875 1 . ILE 73 73 53875 1 . ASN 74 74 53875 1 . GLU 75 75 53875 1 . VAL 76 76 53875 1 . ASP 77 77 53875 1 . ALA 78 78 53875 1 . ASP 79 79 53875 1 . GLY 80 80 53875 1 . ASN 81 81 53875 1 . GLY 82 82 53875 1 . THR 83 83 53875 1 . ILE 84 84 53875 1 . ASP 85 85 53875 1 . PHE 86 86 53875 1 . PRO 87 87 53875 1 . GLU 88 88 53875 1 . PHE 89 89 53875 1 . LEU 90 90 53875 1 . THR 91 91 53875 1 . MET 92 92 53875 1 . MET 93 93 53875 1 . ALA 94 94 53875 1 . ARG 95 95 53875 1 . LYS 96 96 53875 1 . MET 97 97 53875 1 . LYS 98 98 53875 1 . ASP 99 99 53875 1 . THR 100 100 53875 1 . ASP 101 101 53875 1 . SER 102 102 53875 1 . GLU 103 103 53875 1 . GLU 104 104 53875 1 . GLU 105 105 53875 1 . ILE 106 106 53875 1 . ARG 107 107 53875 1 . GLU 108 108 53875 1 . ALA 109 109 53875 1 . PHE 110 110 53875 1 . ARG 111 111 53875 1 . VAL 112 112 53875 1 . PHE 113 113 53875 1 . ASP 114 114 53875 1 . LYS 115 115 53875 1 . ASP 116 116 53875 1 . GLY 117 117 53875 1 . ASN 118 118 53875 1 . GLY 119 119 53875 1 . TYR 120 120 53875 1 . ILE 121 121 53875 1 . SER 122 122 53875 1 . ALA 123 123 53875 1 . ALA 124 124 53875 1 . GLU 125 125 53875 1 . LEU 126 126 53875 1 . ARG 127 127 53875 1 . HIS 128 128 53875 1 . VAL 129 129 53875 1 . MET 130 130 53875 1 . THR 131 131 53875 1 . ASN 132 132 53875 1 . LEU 133 133 53875 1 . GLY 134 134 53875 1 . GLU 135 135 53875 1 . LYS 136 136 53875 1 . LEU 137 137 53875 1 . THR 138 138 53875 1 . ASP 139 139 53875 1 . GLU 140 140 53875 1 . GLU 141 141 53875 1 . VAL 142 142 53875 1 . ASP 143 143 53875 1 . GLU 144 144 53875 1 . MET 145 145 53875 1 . ILE 146 146 53875 1 . ARG 147 147 53875 1 . GLU 148 148 53875 1 . ALA 149 149 53875 1 . ASP 150 150 53875 1 . ILE 151 151 53875 1 . ASP 152 152 53875 1 . GLY 153 153 53875 1 . ASP 154 154 53875 1 . GLY 155 155 53875 1 . GLN 156 156 53875 1 . VAL 157 157 53875 1 . ASN 158 158 53875 1 . TYR 159 159 53875 1 . GLU 160 160 53875 1 . GLU 161 161 53875 1 . PHE 162 162 53875 1 . VAL 163 163 53875 1 . GLN 164 164 53875 1 . MET 165 165 53875 1 . MET 166 166 53875 1 . THR 167 167 53875 1 . ALA 168 168 53875 1 . LYS 169 169 53875 1 . GLY 170 170 53875 1 . GLY 171 171 53875 1 . THR 172 172 53875 1 . ASP 173 173 53875 1 . ASP 174 174 53875 1 . ASP 175 175 53875 1 . ASP 176 176 53875 1 . LYS 177 177 53875 1 . LEU 178 178 53875 1 . LEU 179 179 53875 1 . GLY 180 180 53875 1 . ASP 181 181 53875 1 . PHE 182 182 53875 1 . PHE 183 183 53875 1 . ARG 184 184 53875 1 . LYS 185 185 53875 1 . SER 186 186 53875 1 . LYS 187 187 53875 1 . GLU 188 188 53875 1 . LYS 189 189 53875 1 . ILE 190 190 53875 1 . GLY 191 191 53875 1 . LYS 192 192 53875 1 . GLU 193 193 53875 1 . PHE 194 194 53875 1 . LYS 195 195 53875 1 . ARG 196 196 53875 1 . ILE 197 197 53875 1 . VAL 198 198 53875 1 . GLN 199 199 53875 1 . ARG 200 200 53875 1 . ILE 201 201 53875 1 . LYS 202 202 53875 1 . ASP 203 203 53875 1 . PHE 204 204 53875 1 . LEU 205 205 53875 1 . ARG 206 206 53875 1 . ASN 207 207 53875 1 . LEU 208 208 53875 1 . VAL 209 209 53875 1 . PRO 210 210 53875 1 . ARG 211 211 53875 1 . THR 212 212 53875 1 . GLU 213 213 53875 1 . SER 214 214 53875 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 53875 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 53875 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 53875 2 CA 'Three letter code' 53875 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 53875 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53875 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . calmodulin 'calmodulin moiety of fusion protein' 53875 1 2 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CAMP 'LL-37 moiety of fusion protein' 53875 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53875 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET15b . . . 53875 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 53875 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 53875 CA InChI=1S/Ca/q+2 InChI InChI 1.03 53875 CA [Ca++] SMILES CACTVS 3.341 53875 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 53875 CA [Ca+2] SMILES ACDLabs 10.04 53875 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 53875 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53875 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 53875 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53875 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 53875 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53875 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'calmodulin-LL-37 fusion protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.1 . . mM . . . . 53875 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 53875 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 53875 1 4 'calcium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 53875 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 53875 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53875 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 53875 1 pressure 1 . atm 53875 1 temperature 298.15 . K 53875 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53875 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53875 1 processing . 53875 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53875 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details 'powered by Sparky 3.190' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53875 2 'peak picking' . 53875 2 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 53875 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE NEO 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53875 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 2 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 3 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 4 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 5 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 6 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 7 '3D CBCA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 8 '3D C(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 9 '3D HBHA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 10 '3D 1H-15N NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53875 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53875 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53875 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53875 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53875 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53875 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53875 1 2 '3D HNCO' . . . 53875 1 3 '3D HN(CA)CO' . . . 53875 1 4 '3D HNCA' . . . 53875 1 5 '3D HN(CO)CA' . . . 53875 1 6 '3D HNCACB' . . . 53875 1 7 '3D CBCA(CO)NH' . . . 53875 1 8 '3D C(CO)NH' . . . 53875 1 9 '3D HBHA(CO)NH' . . . 53875 1 10 '3D 1H-15N NOESY' . . . 53875 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53875 1 2 $software_2 . . 53875 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 12 12 SER HA H 1 4.433 0.000 . . . . . . . 12 S HA . 53875 1 2 . 1 . 1 12 12 SER C C 13 174.967 0.001 . . . . . . . 12 S C . 53875 1 3 . 1 . 1 12 12 SER CA C 13 58.857 0.044 . . . . . . . 12 S CA . 53875 1 4 . 1 . 1 12 12 SER CB C 13 63.872 0.000 . . . . . . . 12 S CB . 53875 1 5 . 1 . 1 13 13 GLY H H 1 8.373 0.002 . . . . . . . 13 G HN . 53875 1 6 . 1 . 1 13 13 GLY HA2 H 1 3.932 0.000 . . . . . . . 13 G HA . 53875 1 7 . 1 . 1 13 13 GLY HA3 H 1 3.932 0.000 . . . . . . . 13 G HA . 53875 1 8 . 1 . 1 13 13 GLY C C 13 173.799 0.009 . . . . . . . 13 G C . 53875 1 9 . 1 . 1 13 13 GLY CA C 13 45.265 0.023 . . . . . . . 13 G CA . 53875 1 10 . 1 . 1 13 13 GLY N N 15 110.442 0.005 . . . . . . . 13 G N . 53875 1 11 . 1 . 1 14 14 LEU H H 1 8.030 0.001 . . . . . . . 14 L HN . 53875 1 12 . 1 . 1 14 14 LEU HA H 1 4.335 0.000 . . . . . . . 14 L HA . 53875 1 13 . 1 . 1 14 14 LEU C C 13 177.053 0.019 . . . . . . . 14 L C . 53875 1 14 . 1 . 1 14 14 LEU CA C 13 55.136 0.018 . . . . . . . 14 L CA . 53875 1 15 . 1 . 1 14 14 LEU CB C 13 42.419 0.041 . . . . . . . 14 L CB . 53875 1 16 . 1 . 1 14 14 LEU N N 15 121.375 0.001 . . . . . . . 14 L N . 53875 1 17 . 1 . 1 15 15 VAL H H 1 8.054 0.002 . . . . . . . 15 V HN . 53875 1 18 . 1 . 1 15 15 VAL C C 13 174.304 0.000 . . . . . . . 15 V C . 53875 1 19 . 1 . 1 15 15 VAL CA C 13 59.740 0.000 . . . . . . . 15 V CA . 53875 1 20 . 1 . 1 15 15 VAL CB C 13 32.620 0.000 . . . . . . . 15 V CB . 53875 1 21 . 1 . 1 15 15 VAL N N 15 122.008 0.005 . . . . . . . 15 V N . 53875 1 22 . 1 . 1 16 16 PRO C C 13 176.847 0.000 . . . . . . . 16 P C . 53875 1 23 . 1 . 1 16 16 PRO CA C 13 63.152 0.000 . . . . . . . 16 P CA . 53875 1 24 . 1 . 1 16 16 PRO CB C 13 31.951 0.000 . . . . . . . 16 P CB . 53875 1 25 . 1 . 1 17 17 ARG H H 1 8.476 0.001 . . . . . . . 17 R HN . 53875 1 26 . 1 . 1 17 17 ARG HA H 1 4.284 0.000 . . . . . . . 17 R HA . 53875 1 27 . 1 . 1 17 17 ARG C C 13 177.000 0.000 . . . . . . . 17 R C . 53875 1 28 . 1 . 1 17 17 ARG CA C 13 56.448 0.017 . . . . . . . 17 R CA . 53875 1 29 . 1 . 1 17 17 ARG CB C 13 30.733 0.000 . . . . . . . 17 R CB . 53875 1 30 . 1 . 1 17 17 ARG N N 15 121.828 0.004 . . . . . . . 17 R N . 53875 1 31 . 1 . 1 18 18 GLY H H 1 8.509 0.000 . . . . . . . 18 G HN . 53875 1 32 . 1 . 1 18 18 GLY HA2 H 1 3.970 0.000 . . . . . . . 18 G HA . 53875 1 33 . 1 . 1 18 18 GLY HA3 H 1 3.970 0.000 . . . . . . . 18 G HA . 53875 1 34 . 1 . 1 18 18 GLY C C 13 174.127 0.000 . . . . . . . 18 G C . 53875 1 35 . 1 . 1 18 18 GLY CA C 13 45.302 0.018 . . . . . . . 18 G CA . 53875 1 36 . 1 . 1 18 18 GLY N N 15 110.261 0.000 . . . . . . . 18 G N . 53875 1 37 . 1 . 1 19 19 SER H H 1 8.162 0.000 . . . . . . . 19 S HN . 53875 1 38 . 1 . 1 19 19 SER CA C 13 58.507 0.000 . . . . . . . 19 S CA . 53875 1 39 . 1 . 1 19 19 SER CB C 13 64.092 0.000 . . . . . . . 19 S CB . 53875 1 40 . 1 . 1 19 19 SER N N 15 115.372 0.000 . . . . . . . 19 S N . 53875 1 41 . 1 . 1 21 21 MET HA H 1 4.319 0.000 . . . . . . . 21 M HA . 53875 1 42 . 1 . 1 21 21 MET C C 13 176.823 0.000 . . . . . . . 21 M C . 53875 1 43 . 1 . 1 21 21 MET CA C 13 56.242 0.000 . . . . . . . 21 M CA . 53875 1 44 . 1 . 1 21 21 MET CB C 13 32.141 0.000 . . . . . . . 21 M CB . 53875 1 45 . 1 . 1 22 22 ALA H H 1 8.584 0.000 . . . . . . . 22 A HN . 53875 1 46 . 1 . 1 22 22 ALA HA H 1 4.092 0.000 . . . . . . . 22 A HA . 53875 1 47 . 1 . 1 22 22 ALA C C 13 177.898 0.000 . . . . . . . 22 A C . 53875 1 48 . 1 . 1 22 22 ALA CA C 13 53.671 0.025 . . . . . . . 22 A CA . 53875 1 49 . 1 . 1 22 22 ALA CB C 13 18.843 0.114 . . . . . . . 22 A CB . 53875 1 50 . 1 . 1 22 22 ALA N N 15 123.215 0.000 . . . . . . . 22 A N . 53875 1 51 . 1 . 1 23 23 ASP H H 1 8.010 0.000 . . . . . . . 23 D HN . 53875 1 52 . 1 . 1 23 23 ASP HA H 1 4.511 0.000 . . . . . . . 23 D HA . 53875 1 53 . 1 . 1 23 23 ASP C C 13 176.375 0.000 . . . . . . . 23 D C . 53875 1 54 . 1 . 1 23 23 ASP CA C 13 55.114 0.024 . . . . . . . 23 D CA . 53875 1 55 . 1 . 1 23 23 ASP CB C 13 40.913 0.014 . . . . . . . 23 D CB . 53875 1 56 . 1 . 1 23 23 ASP N N 15 116.880 0.000 . . . . . . . 23 D N . 53875 1 57 . 1 . 1 24 24 GLN H H 1 7.952 0.000 . . . . . . . 24 Q HN . 53875 1 58 . 1 . 1 24 24 GLN HA H 1 4.366 0.000 . . . . . . . 24 Q HA . 53875 1 59 . 1 . 1 24 24 GLN C C 13 175.792 0.000 . . . . . . . 24 Q C . 53875 1 60 . 1 . 1 24 24 GLN CA C 13 55.431 0.026 . . . . . . . 24 Q CA . 53875 1 61 . 1 . 1 24 24 GLN CB C 13 29.729 0.007 . . . . . . . 24 Q CB . 53875 1 62 . 1 . 1 24 24 GLN N N 15 117.729 0.000 . . . . . . . 24 Q N . 53875 1 63 . 1 . 1 25 25 LEU H H 1 7.750 0.000 . . . . . . . 25 L HN . 53875 1 64 . 1 . 1 25 25 LEU HA H 1 4.695 0.000 . . . . . . . 25 L HA . 53875 1 65 . 1 . 1 25 25 LEU C C 13 177.567 0.000 . . . . . . . 25 L C . 53875 1 66 . 1 . 1 25 25 LEU CA C 13 54.248 0.017 . . . . . . . 25 L CA . 53875 1 67 . 1 . 1 25 25 LEU N N 15 121.547 0.000 . . . . . . . 25 L N . 53875 1 68 . 1 . 1 26 26 THR H H 1 8.812 0.000 . . . . . . . 26 T HN . 53875 1 69 . 1 . 1 26 26 THR HA H 1 4.589 0.000 . . . . . . . 26 T HA . 53875 1 70 . 1 . 1 26 26 THR C C 13 175.540 0.000 . . . . . . . 26 T C . 53875 1 71 . 1 . 1 26 26 THR CA C 13 60.467 0.006 . . . . . . . 26 T CA . 53875 1 72 . 1 . 1 26 26 THR CB C 13 71.434 0.129 . . . . . . . 26 T CB . 53875 1 73 . 1 . 1 26 26 THR N N 15 112.800 0.000 . . . . . . . 26 T N . 53875 1 74 . 1 . 1 27 27 GLU H H 1 9.063 0.000 . . . . . . . 27 E HN . 53875 1 75 . 1 . 1 27 27 GLU HA H 1 3.982 0.000 . . . . . . . 27 E HA . 53875 1 76 . 1 . 1 27 27 GLU C C 13 179.550 0.000 . . . . . . . 27 E C . 53875 1 77 . 1 . 1 27 27 GLU CA C 13 60.169 0.064 . . . . . . . 27 E CA . 53875 1 78 . 1 . 1 27 27 GLU CB C 13 29.187 0.000 . . . . . . . 27 E CB . 53875 1 79 . 1 . 1 27 27 GLU N N 15 120.540 0.000 . . . . . . . 27 E N . 53875 1 80 . 1 . 1 28 28 GLU H H 1 8.755 0.000 . . . . . . . 28 E HN . 53875 1 81 . 1 . 1 28 28 GLU C C 13 179.219 0.000 . . . . . . . 28 E C . 53875 1 82 . 1 . 1 28 28 GLU CA C 13 60.090 0.002 . . . . . . . 28 E CA . 53875 1 83 . 1 . 1 28 28 GLU N N 15 119.576 0.000 . . . . . . . 28 E N . 53875 1 84 . 1 . 1 29 29 GLN H H 1 7.772 0.000 . . . . . . . 29 Q HN . 53875 1 85 . 1 . 1 29 29 GLN HA H 1 4.084 0.000 . . . . . . . 29 Q HA . 53875 1 86 . 1 . 1 29 29 GLN C C 13 178.779 0.000 . . . . . . . 29 Q C . 53875 1 87 . 1 . 1 29 29 GLN CA C 13 58.761 0.016 . . . . . . . 29 Q CA . 53875 1 88 . 1 . 1 29 29 GLN N N 15 120.136 0.000 . . . . . . . 29 Q N . 53875 1 89 . 1 . 1 30 30 ILE H H 1 8.524 0.000 . . . . . . . 30 I HN . 53875 1 90 . 1 . 1 30 30 ILE C C 13 173.707 0.000 . . . . . . . 30 I C . 53875 1 91 . 1 . 1 30 30 ILE CA C 13 65.921 0.000 . . . . . . . 30 I CA . 53875 1 92 . 1 . 1 30 30 ILE N N 15 120.115 0.000 . . . . . . . 30 I N . 53875 1 93 . 1 . 1 31 31 ALA H H 1 7.979 0.000 . . . . . . . 31 A HN . 53875 1 94 . 1 . 1 31 31 ALA HA H 1 4.092 0.000 . . . . . . . 31 A HA . 53875 1 95 . 1 . 1 31 31 ALA C C 13 181.075 0.000 . . . . . . . 31 A C . 53875 1 96 . 1 . 1 31 31 ALA CA C 13 55.361 0.036 . . . . . . . 31 A CA . 53875 1 97 . 1 . 1 31 31 ALA CB C 13 17.749 0.000 . . . . . . . 31 A CB . 53875 1 98 . 1 . 1 31 31 ALA N N 15 121.483 0.000 . . . . . . . 31 A N . 53875 1 99 . 1 . 1 32 32 GLU H H 1 7.792 0.000 . . . . . . . 32 E HN . 53875 1 100 . 1 . 1 32 32 GLU C C 13 180.280 0.000 . . . . . . . 32 E C . 53875 1 101 . 1 . 1 32 32 GLU CA C 13 59.274 0.013 . . . . . . . 32 E CA . 53875 1 102 . 1 . 1 32 32 GLU CB C 13 29.462 0.000 . . . . . . . 32 E CB . 53875 1 103 . 1 . 1 32 32 GLU N N 15 119.710 0.000 . . . . . . . 32 E N . 53875 1 104 . 1 . 1 33 33 PHE H H 1 8.577 0.000 . . . . . . . 33 F HN . 53875 1 105 . 1 . 1 33 33 PHE C C 13 179.043 0.000 . . . . . . . 33 F C . 53875 1 106 . 1 . 1 33 33 PHE CA C 13 60.446 0.015 . . . . . . . 33 F CA . 53875 1 107 . 1 . 1 33 33 PHE N N 15 119.713 0.000 . . . . . . . 33 F N . 53875 1 108 . 1 . 1 34 34 LYS H H 1 9.219 0.000 . . . . . . . 34 K HN . 53875 1 109 . 1 . 1 34 34 LYS C C 13 179.385 0.000 . . . . . . . 34 K C . 53875 1 110 . 1 . 1 34 34 LYS CA C 13 60.243 0.018 . . . . . . . 34 K CA . 53875 1 111 . 1 . 1 34 34 LYS N N 15 123.635 0.000 . . . . . . . 34 K N . 53875 1 112 . 1 . 1 35 35 GLU H H 1 7.825 0.000 . . . . . . . 35 E HN . 53875 1 113 . 1 . 1 35 35 GLU C C 13 179.912 0.004 . . . . . . . 35 E C . 53875 1 114 . 1 . 1 35 35 GLU CA C 13 59.541 0.000 . . . . . . . 35 E CA . 53875 1 115 . 1 . 1 35 35 GLU N N 15 120.558 0.000 . . . . . . . 35 E N . 53875 1 116 . 1 . 1 36 36 ALA H H 1 8.218 0.000 . . . . . . . 36 A HN . 53875 1 117 . 1 . 1 36 36 ALA C C 13 178.491 0.000 . . . . . . . 36 A C . 53875 1 118 . 1 . 1 36 36 ALA CA C 13 55.500 0.066 . . . . . . . 36 A CA . 53875 1 119 . 1 . 1 36 36 ALA N N 15 122.365 0.000 . . . . . . . 36 A N . 53875 1 120 . 1 . 1 37 37 PHE H H 1 8.958 0.000 . . . . . . . 37 F HN . 53875 1 121 . 1 . 1 37 37 PHE C C 13 177.630 0.000 . . . . . . . 37 F C . 53875 1 122 . 1 . 1 37 37 PHE CA C 13 62.127 0.014 . . . . . . . 37 F CA . 53875 1 123 . 1 . 1 37 37 PHE N N 15 119.296 0.000 . . . . . . . 37 F N . 53875 1 124 . 1 . 1 38 38 SER H H 1 7.959 0.000 . . . . . . . 38 S HN . 53875 1 125 . 1 . 1 38 38 SER C C 13 174.729 0.000 . . . . . . . 38 S C . 53875 1 126 . 1 . 1 38 38 SER CA C 13 61.639 0.046 . . . . . . . 38 S CA . 53875 1 127 . 1 . 1 38 38 SER CB C 13 63.659 0.231 . . . . . . . 38 S CB . 53875 1 128 . 1 . 1 38 38 SER N N 15 113.252 0.000 . . . . . . . 38 S N . 53875 1 129 . 1 . 1 39 39 LEU H H 1 7.470 0.000 . . . . . . . 39 L HN . 53875 1 130 . 1 . 1 39 39 LEU C C 13 177.597 0.000 . . . . . . . 39 L C . 53875 1 131 . 1 . 1 39 39 LEU CA C 13 57.275 0.006 . . . . . . . 39 L CA . 53875 1 132 . 1 . 1 39 39 LEU N N 15 120.607 0.000 . . . . . . . 39 L N . 53875 1 133 . 1 . 1 40 40 PHE H H 1 7.213 0.000 . . . . . . . 40 F HN . 53875 1 134 . 1 . 1 40 40 PHE C C 13 177.344 0.000 . . . . . . . 40 F C . 53875 1 135 . 1 . 1 40 40 PHE CA C 13 59.178 0.032 . . . . . . . 40 F CA . 53875 1 136 . 1 . 1 40 40 PHE N N 15 114.679 0.000 . . . . . . . 40 F N . 53875 1 137 . 1 . 1 41 41 ASP H H 1 7.940 0.003 . . . . . . . 41 D HN . 53875 1 138 . 1 . 1 41 41 ASP C C 13 177.124 0.000 . . . . . . . 41 D C . 53875 1 139 . 1 . 1 41 41 ASP CA C 13 52.581 0.001 . . . . . . . 41 D CA . 53875 1 140 . 1 . 1 41 41 ASP N N 15 117.708 0.000 . . . . . . . 41 D N . 53875 1 141 . 1 . 1 42 42 LYS H H 1 7.735 0.000 . . . . . . . 42 K HN . 53875 1 142 . 1 . 1 42 42 LYS C C 13 178.119 0.000 . . . . . . . 42 K C . 53875 1 143 . 1 . 1 42 42 LYS CA C 13 58.440 0.003 . . . . . . . 42 K CA . 53875 1 144 . 1 . 1 42 42 LYS N N 15 124.498 0.000 . . . . . . . 42 K N . 53875 1 145 . 1 . 1 43 43 ASP H H 1 7.970 0.000 . . . . . . . 43 D HN . 53875 1 146 . 1 . 1 43 43 ASP C C 13 177.670 0.000 . . . . . . . 43 D C . 53875 1 147 . 1 . 1 43 43 ASP CA C 13 52.763 0.003 . . . . . . . 43 D CA . 53875 1 148 . 1 . 1 43 43 ASP N N 15 113.978 0.000 . . . . . . . 43 D N . 53875 1 149 . 1 . 1 44 44 GLY H H 1 7.685 0.000 . . . . . . . 44 G HN . 53875 1 150 . 1 . 1 44 44 GLY C C 13 175.153 0.000 . . . . . . . 44 G C . 53875 1 151 . 1 . 1 44 44 GLY CA C 13 47.175 0.004 . . . . . . . 44 G CA . 53875 1 152 . 1 . 1 44 44 GLY N N 15 109.226 0.000 . . . . . . . 44 G N . 53875 1 153 . 1 . 1 45 45 ASP H H 1 8.408 0.000 . . . . . . . 45 D HN . 53875 1 154 . 1 . 1 45 45 ASP C C 13 177.466 0.000 . . . . . . . 45 D C . 53875 1 155 . 1 . 1 45 45 ASP CA C 13 53.706 0.004 . . . . . . . 45 D CA . 53875 1 156 . 1 . 1 45 45 ASP CB C 13 40.360 0.000 . . . . . . . 45 D CB . 53875 1 157 . 1 . 1 45 45 ASP N N 15 120.735 0.000 . . . . . . . 45 D N . 53875 1 158 . 1 . 1 46 46 GLY H H 1 10.612 0.000 . . . . . . . 46 G HN . 53875 1 159 . 1 . 1 46 46 GLY C C 13 173.631 0.000 . . . . . . . 46 G C . 53875 1 160 . 1 . 1 46 46 GLY CA C 13 45.470 0.015 . . . . . . . 46 G CA . 53875 1 161 . 1 . 1 46 46 GLY N N 15 113.137 0.000 . . . . . . . 46 G N . 53875 1 162 . 1 . 1 47 47 THR H H 1 8.114 0.000 . . . . . . . 47 T HN . 53875 1 163 . 1 . 1 47 47 THR C C 13 172.837 0.000 . . . . . . . 47 T C . 53875 1 164 . 1 . 1 47 47 THR CA C 13 59.895 0.006 . . . . . . . 47 T CA . 53875 1 165 . 1 . 1 47 47 THR N N 15 113.146 0.000 . . . . . . . 47 T N . 53875 1 166 . 1 . 1 48 48 ILE H H 1 9.820 0.000 . . . . . . . 48 I HN . 53875 1 167 . 1 . 1 48 48 ILE C C 13 176.108 0.000 . . . . . . . 48 I C . 53875 1 168 . 1 . 1 48 48 ILE CA C 13 60.639 0.004 . . . . . . . 48 I CA . 53875 1 169 . 1 . 1 48 48 ILE N N 15 127.342 0.000 . . . . . . . 48 I N . 53875 1 170 . 1 . 1 49 49 THR H H 1 8.451 0.000 . . . . . . . 49 T HN . 53875 1 171 . 1 . 1 49 49 THR C C 13 176.737 0.000 . . . . . . . 49 T C . 53875 1 172 . 1 . 1 49 49 THR CA C 13 59.617 0.097 . . . . . . . 49 T CA . 53875 1 173 . 1 . 1 49 49 THR N N 15 116.721 0.000 . . . . . . . 49 T N . 53875 1 174 . 1 . 1 50 50 THR H H 1 9.183 0.000 . . . . . . . 50 T HN . 53875 1 175 . 1 . 1 50 50 THR C C 13 177.445 0.000 . . . . . . . 50 T C . 53875 1 176 . 1 . 1 50 50 THR CA C 13 66.490 0.039 . . . . . . . 50 T CA . 53875 1 177 . 1 . 1 50 50 THR N N 15 112.455 0.000 . . . . . . . 50 T N . 53875 1 178 . 1 . 1 51 51 LYS H H 1 7.637 0.000 . . . . . . . 51 K HN . 53875 1 179 . 1 . 1 51 51 LYS C C 13 179.934 0.000 . . . . . . . 51 K C . 53875 1 180 . 1 . 1 51 51 LYS CA C 13 59.294 0.017 . . . . . . . 51 K CA . 53875 1 181 . 1 . 1 51 51 LYS N N 15 121.277 0.000 . . . . . . . 51 K N . 53875 1 182 . 1 . 1 52 52 GLU H H 1 7.694 0.000 . . . . . . . 52 E HN . 53875 1 183 . 1 . 1 52 52 GLU C C 13 179.678 0.000 . . . . . . . 52 E C . 53875 1 184 . 1 . 1 52 52 GLU CA C 13 59.340 0.035 . . . . . . . 52 E CA . 53875 1 185 . 1 . 1 52 52 GLU N N 15 121.852 0.000 . . . . . . . 52 E N . 53875 1 186 . 1 . 1 53 53 LEU H H 1 8.778 0.000 . . . . . . . 53 L HN . 53875 1 187 . 1 . 1 53 53 LEU C C 13 178.954 0.000 . . . . . . . 53 L C . 53875 1 188 . 1 . 1 53 53 LEU CA C 13 58.270 0.055 . . . . . . . 53 L CA . 53875 1 189 . 1 . 1 53 53 LEU N N 15 121.060 0.000 . . . . . . . 53 L N . 53875 1 190 . 1 . 1 54 54 GLY H H 1 8.764 0.000 . . . . . . . 54 G HN . 53875 1 191 . 1 . 1 54 54 GLY C C 13 175.036 0.000 . . . . . . . 54 G C . 53875 1 192 . 1 . 1 54 54 GLY CA C 13 48.269 0.003 . . . . . . . 54 G CA . 53875 1 193 . 1 . 1 54 54 GLY N N 15 105.858 0.000 . . . . . . . 54 G N . 53875 1 194 . 1 . 1 55 55 THR H H 1 7.957 0.000 . . . . . . . 55 T HN . 53875 1 195 . 1 . 1 55 55 THR C C 13 177.107 0.000 . . . . . . . 55 T C . 53875 1 196 . 1 . 1 55 55 THR CA C 13 67.138 0.000 . . . . . . . 55 T CA . 53875 1 197 . 1 . 1 55 55 THR CB C 13 68.959 0.000 . . . . . . . 55 T CB . 53875 1 198 . 1 . 1 55 55 THR N N 15 118.007 0.000 . . . . . . . 55 T N . 53875 1 199 . 1 . 1 56 56 VAL H H 1 7.315 0.000 . . . . . . . 56 V HN . 53875 1 200 . 1 . 1 56 56 VAL N N 15 121.720 0.000 . . . . . . . 56 V N . 53875 1 201 . 1 . 1 57 57 MET C C 13 179.202 0.000 . . . . . . . 57 M C . 53875 1 202 . 1 . 1 57 57 MET CA C 13 58.952 0.000 . . . . . . . 57 M CA . 53875 1 203 . 1 . 1 58 58 ARG H H 1 8.594 0.000 . . . . . . . 58 R HN . 53875 1 204 . 1 . 1 58 58 ARG C C 13 181.494 0.000 . . . . . . . 58 R C . 53875 1 205 . 1 . 1 58 58 ARG CA C 13 59.175 0.012 . . . . . . . 58 R CA . 53875 1 206 . 1 . 1 58 58 ARG N N 15 119.194 0.000 . . . . . . . 58 R N . 53875 1 207 . 1 . 1 59 59 SER H H 1 7.922 0.000 . . . . . . . 59 S HN . 53875 1 208 . 1 . 1 59 59 SER C C 13 174.611 0.000 . . . . . . . 59 S C . 53875 1 209 . 1 . 1 59 59 SER CA C 13 61.774 0.009 . . . . . . . 59 S CA . 53875 1 210 . 1 . 1 59 59 SER N N 15 119.543 0.000 . . . . . . . 59 S N . 53875 1 211 . 1 . 1 60 60 LEU H H 1 7.384 0.000 . . . . . . . 60 L HN . 53875 1 212 . 1 . 1 60 60 LEU C C 13 176.047 0.000 . . . . . . . 60 L C . 53875 1 213 . 1 . 1 60 60 LEU CA C 13 54.083 0.008 . . . . . . . 60 L CA . 53875 1 214 . 1 . 1 60 60 LEU N N 15 120.009 0.000 . . . . . . . 60 L N . 53875 1 215 . 1 . 1 61 61 GLY H H 1 7.766 0.000 . . . . . . . 61 G HN . 53875 1 216 . 1 . 1 61 61 GLY C C 13 174.407 0.000 . . . . . . . 61 G C . 53875 1 217 . 1 . 1 61 61 GLY CA C 13 45.699 0.003 . . . . . . . 61 G CA . 53875 1 218 . 1 . 1 61 61 GLY N N 15 105.730 0.000 . . . . . . . 61 G N . 53875 1 219 . 1 . 1 62 62 GLN H H 1 7.863 0.000 . . . . . . . 62 Q HN . 53875 1 220 . 1 . 1 62 62 GLN C C 13 174.225 0.000 . . . . . . . 62 Q C . 53875 1 221 . 1 . 1 62 62 GLN CA C 13 53.442 0.046 . . . . . . . 62 Q CA . 53875 1 222 . 1 . 1 62 62 GLN CB C 13 29.950 0.000 . . . . . . . 62 Q CB . 53875 1 223 . 1 . 1 62 62 GLN N N 15 117.567 0.000 . . . . . . . 62 Q N . 53875 1 224 . 1 . 1 63 63 ASN H H 1 8.779 0.000 . . . . . . . 63 N HN . 53875 1 225 . 1 . 1 63 63 ASN CA C 13 51.437 0.000 . . . . . . . 63 N CA . 53875 1 226 . 1 . 1 63 63 ASN N N 15 116.417 0.000 . . . . . . . 63 N N . 53875 1 227 . 1 . 1 64 64 PRO C C 13 177.784 0.000 . . . . . . . 64 P C . 53875 1 228 . 1 . 1 64 64 PRO CA C 13 62.522 0.000 . . . . . . . 64 P CA . 53875 1 229 . 1 . 1 65 65 THR H H 1 8.905 0.000 . . . . . . . 65 T HN . 53875 1 230 . 1 . 1 65 65 THR C C 13 175.166 0.000 . . . . . . . 65 T C . 53875 1 231 . 1 . 1 65 65 THR CA C 13 60.493 0.039 . . . . . . . 65 T CA . 53875 1 232 . 1 . 1 65 65 THR N N 15 113.285 0.000 . . . . . . . 65 T N . 53875 1 233 . 1 . 1 66 66 GLU H H 1 8.806 0.000 . . . . . . . 66 E HN . 53875 1 234 . 1 . 1 66 66 GLU C C 13 178.839 0.000 . . . . . . . 66 E C . 53875 1 235 . 1 . 1 66 66 GLU CA C 13 60.006 0.017 . . . . . . . 66 E CA . 53875 1 236 . 1 . 1 66 66 GLU N N 15 120.722 0.000 . . . . . . . 66 E N . 53875 1 237 . 1 . 1 67 67 ALA H H 1 8.266 0.000 . . . . . . . 67 A HN . 53875 1 238 . 1 . 1 67 67 ALA C C 13 180.307 0.000 . . . . . . . 67 A C . 53875 1 239 . 1 . 1 67 67 ALA CA C 13 55.080 0.002 . . . . . . . 67 A CA . 53875 1 240 . 1 . 1 67 67 ALA CB C 13 18.194 0.000 . . . . . . . 67 A CB . 53875 1 241 . 1 . 1 67 67 ALA N N 15 120.709 0.000 . . . . . . . 67 A N . 53875 1 242 . 1 . 1 68 68 GLU H H 1 7.716 0.000 . . . . . . . 68 E HN . 53875 1 243 . 1 . 1 68 68 GLU C C 13 180.194 0.000 . . . . . . . 68 E C . 53875 1 244 . 1 . 1 68 68 GLU CA C 13 59.136 0.004 . . . . . . . 68 E CA . 53875 1 245 . 1 . 1 68 68 GLU N N 15 118.784 0.000 . . . . . . . 68 E N . 53875 1 246 . 1 . 1 69 69 LEU H H 1 8.157 0.000 . . . . . . . 69 L HN . 53875 1 247 . 1 . 1 69 69 LEU C C 13 179.115 0.000 . . . . . . . 69 L C . 53875 1 248 . 1 . 1 69 69 LEU CA C 13 59.221 0.000 . . . . . . . 69 L CA . 53875 1 249 . 1 . 1 69 69 LEU N N 15 120.193 0.000 . . . . . . . 69 L N . 53875 1 250 . 1 . 1 70 70 GLN H H 1 8.210 0.000 . . . . . . . 70 Q HN . 53875 1 251 . 1 . 1 70 70 GLN C C 13 178.489 0.000 . . . . . . . 70 Q C . 53875 1 252 . 1 . 1 70 70 GLN CA C 13 58.860 0.286 . . . . . . . 70 Q CA . 53875 1 253 . 1 . 1 70 70 GLN N N 15 118.277 0.000 . . . . . . . 70 Q N . 53875 1 254 . 1 . 1 71 71 ASP H H 1 8.171 0.000 . . . . . . . 71 D HN . 53875 1 255 . 1 . 1 71 71 ASP C C 13 178.736 0.000 . . . . . . . 71 D C . 53875 1 256 . 1 . 1 71 71 ASP CA C 13 57.696 0.054 . . . . . . . 71 D CA . 53875 1 257 . 1 . 1 71 71 ASP CB C 13 40.206 0.000 . . . . . . . 71 D CB . 53875 1 258 . 1 . 1 71 71 ASP N N 15 120.261 0.000 . . . . . . . 71 D N . 53875 1 259 . 1 . 1 72 72 MET H H 1 7.860 0.000 . . . . . . . 72 M HN . 53875 1 260 . 1 . 1 72 72 MET HA H 1 4.625 0.000 . . . . . . . 72 M HA . 53875 1 261 . 1 . 1 72 72 MET C C 13 178.937 0.000 . . . . . . . 72 M C . 53875 1 262 . 1 . 1 72 72 MET CA C 13 59.353 0.028 . . . . . . . 72 M CA . 53875 1 263 . 1 . 1 72 72 MET N N 15 119.463 0.000 . . . . . . . 72 M N . 53875 1 264 . 1 . 1 73 73 ILE H H 1 7.684 0.000 . . . . . . . 73 I HN . 53875 1 265 . 1 . 1 73 73 ILE C C 13 177.870 0.000 . . . . . . . 73 I C . 53875 1 266 . 1 . 1 73 73 ILE CA C 13 65.172 0.058 . . . . . . . 73 I CA . 53875 1 267 . 1 . 1 73 73 ILE N N 15 117.922 0.000 . . . . . . . 73 I N . 53875 1 268 . 1 . 1 74 74 ASN H H 1 8.685 0.000 . . . . . . . 74 N HN . 53875 1 269 . 1 . 1 74 74 ASN C C 13 177.407 0.000 . . . . . . . 74 N C . 53875 1 270 . 1 . 1 74 74 ASN CA C 13 55.938 0.022 . . . . . . . 74 N CA . 53875 1 271 . 1 . 1 74 74 ASN CB C 13 37.718 0.000 . . . . . . . 74 N CB . 53875 1 272 . 1 . 1 74 74 ASN N N 15 117.795 0.000 . . . . . . . 74 N N . 53875 1 273 . 1 . 1 75 75 GLU H H 1 7.528 0.000 . . . . . . . 75 E HN . 53875 1 274 . 1 . 1 75 75 GLU C C 13 177.543 0.000 . . . . . . . 75 E C . 53875 1 275 . 1 . 1 75 75 GLU CA C 13 59.002 0.000 . . . . . . . 75 E CA . 53875 1 276 . 1 . 1 75 75 GLU N N 15 116.498 0.000 . . . . . . . 75 E N . 53875 1 277 . 1 . 1 76 76 VAL H H 1 7.157 0.000 . . . . . . . 76 V HN . 53875 1 278 . 1 . 1 76 76 VAL C C 13 175.731 0.000 . . . . . . . 76 V C . 53875 1 279 . 1 . 1 76 76 VAL CA C 13 60.455 0.000 . . . . . . . 76 V CA . 53875 1 280 . 1 . 1 76 76 VAL N N 15 107.261 0.000 . . . . . . . 76 V N . 53875 1 281 . 1 . 1 77 77 ASP H H 1 7.583 0.000 . . . . . . . 77 D HN . 53875 1 282 . 1 . 1 77 77 ASP C C 13 176.070 0.000 . . . . . . . 77 D C . 53875 1 283 . 1 . 1 77 77 ASP CA C 13 53.750 0.033 . . . . . . . 77 D CA . 53875 1 284 . 1 . 1 77 77 ASP N N 15 122.158 0.000 . . . . . . . 77 D N . 53875 1 285 . 1 . 1 78 78 ALA H H 1 8.486 0.000 . . . . . . . 78 A HN . 53875 1 286 . 1 . 1 78 78 ALA C C 13 178.536 0.000 . . . . . . . 78 A C . 53875 1 287 . 1 . 1 78 78 ALA CA C 13 54.264 0.003 . . . . . . . 78 A CA . 53875 1 288 . 1 . 1 78 78 ALA CB C 13 19.275 0.000 . . . . . . . 78 A CB . 53875 1 289 . 1 . 1 78 78 ALA N N 15 131.787 0.000 . . . . . . . 78 A N . 53875 1 290 . 1 . 1 79 79 ASP H H 1 8.145 0.000 . . . . . . . 79 D HN . 53875 1 291 . 1 . 1 79 79 ASP C C 13 177.834 0.000 . . . . . . . 79 D C . 53875 1 292 . 1 . 1 79 79 ASP CA C 13 52.593 0.011 . . . . . . . 79 D CA . 53875 1 293 . 1 . 1 79 79 ASP N N 15 113.676 0.000 . . . . . . . 79 D N . 53875 1 294 . 1 . 1 80 80 GLY H H 1 7.547 0.001 . . . . . . . 80 G HN . 53875 1 295 . 1 . 1 80 80 GLY C C 13 174.897 0.000 . . . . . . . 80 G C . 53875 1 296 . 1 . 1 80 80 GLY CA C 13 47.175 0.028 . . . . . . . 80 G CA . 53875 1 297 . 1 . 1 80 80 GLY N N 15 108.369 0.000 . . . . . . . 80 G N . 53875 1 298 . 1 . 1 81 81 ASN H H 1 8.058 0.000 . . . . . . . 81 N HN . 53875 1 299 . 1 . 1 81 81 ASN C C 13 176.847 0.000 . . . . . . . 81 N C . 53875 1 300 . 1 . 1 81 81 ASN CA C 13 52.587 0.002 . . . . . . . 81 N CA . 53875 1 301 . 1 . 1 81 81 ASN CB C 13 37.673 0.000 . . . . . . . 81 N CB . 53875 1 302 . 1 . 1 81 81 ASN N N 15 118.486 0.000 . . . . . . . 81 N N . 53875 1 303 . 1 . 1 82 82 GLY H H 1 10.631 0.000 . . . . . . . 82 G HN . 53875 1 304 . 1 . 1 82 82 GLY C C 13 173.237 0.000 . . . . . . . 82 G C . 53875 1 305 . 1 . 1 82 82 GLY CA C 13 45.656 0.022 . . . . . . . 82 G CA . 53875 1 306 . 1 . 1 82 82 GLY N N 15 113.525 0.000 . . . . . . . 82 G N . 53875 1 307 . 1 . 1 83 83 THR H H 1 7.674 0.001 . . . . . . . 83 T HN . 53875 1 308 . 1 . 1 83 83 THR C C 13 173.242 0.000 . . . . . . . 83 T C . 53875 1 309 . 1 . 1 83 83 THR CA C 13 59.626 0.004 . . . . . . . 83 T CA . 53875 1 310 . 1 . 1 83 83 THR CB C 13 72.252 0.000 . . . . . . . 83 T CB . 53875 1 311 . 1 . 1 83 83 THR N N 15 108.909 0.000 . . . . . . . 83 T N . 53875 1 312 . 1 . 1 84 84 ILE H H 1 8.881 0.000 . . . . . . . 84 I HN . 53875 1 313 . 1 . 1 84 84 ILE C C 13 175.617 0.000 . . . . . . . 84 I C . 53875 1 314 . 1 . 1 84 84 ILE CA C 13 60.096 0.010 . . . . . . . 84 I CA . 53875 1 315 . 1 . 1 84 84 ILE N N 15 123.583 0.000 . . . . . . . 84 I N . 53875 1 316 . 1 . 1 85 85 ASP H H 1 8.836 0.000 . . . . . . . 85 D HN . 53875 1 317 . 1 . 1 85 85 ASP C C 13 176.465 0.000 . . . . . . . 85 D C . 53875 1 318 . 1 . 1 85 85 ASP CA C 13 52.213 0.006 . . . . . . . 85 D CA . 53875 1 319 . 1 . 1 85 85 ASP N N 15 128.351 0.000 . . . . . . . 85 D N . 53875 1 320 . 1 . 1 86 86 PHE H H 1 8.958 0.000 . . . . . . . 86 F HN . 53875 1 321 . 1 . 1 86 86 PHE CA C 13 52.215 0.000 . . . . . . . 86 F CA . 53875 1 322 . 1 . 1 86 86 PHE N N 15 118.889 0.000 . . . . . . . 86 F N . 53875 1 323 . 1 . 1 88 88 GLU C C 13 178.806 0.000 . . . . . . . 88 E C . 53875 1 324 . 1 . 1 88 88 GLU CA C 13 58.596 0.009 . . . . . . . 88 E CA . 53875 1 325 . 1 . 1 89 89 PHE H H 1 8.861 0.000 . . . . . . . 89 F HN . 53875 1 326 . 1 . 1 89 89 PHE C C 13 178.589 0.000 . . . . . . . 89 F C . 53875 1 327 . 1 . 1 89 89 PHE CA C 13 57.913 0.000 . . . . . . . 89 F CA . 53875 1 328 . 1 . 1 89 89 PHE N N 15 123.688 0.000 . . . . . . . 89 F N . 53875 1 329 . 1 . 1 90 90 LEU H H 1 8.325 0.000 . . . . . . . 90 L HN . 53875 1 330 . 1 . 1 90 90 LEU CA C 13 58.487 0.000 . . . . . . . 90 L CA . 53875 1 331 . 1 . 1 90 90 LEU N N 15 118.538 0.000 . . . . . . . 90 L N . 53875 1 332 . 1 . 1 91 91 THR H H 1 7.305 0.000 . . . . . . . 91 T HN . 53875 1 333 . 1 . 1 91 91 THR C C 13 175.970 0.000 . . . . . . . 91 T C . 53875 1 334 . 1 . 1 91 91 THR N N 15 113.020 0.000 . . . . . . . 91 T N . 53875 1 335 . 1 . 1 92 92 MET H H 1 7.639 0.000 . . . . . . . 92 M HN . 53875 1 336 . 1 . 1 92 92 MET C C 13 178.157 0.000 . . . . . . . 92 M C . 53875 1 337 . 1 . 1 92 92 MET CA C 13 60.084 0.002 . . . . . . . 92 M CA . 53875 1 338 . 1 . 1 92 92 MET N N 15 121.175 0.000 . . . . . . . 92 M N . 53875 1 339 . 1 . 1 93 93 MET H H 1 7.698 0.000 . . . . . . . 93 M HN . 53875 1 340 . 1 . 1 93 93 MET CA C 13 63.255 0.000 . . . . . . . 93 M CA . 53875 1 341 . 1 . 1 93 93 MET N N 15 117.357 0.000 . . . . . . . 93 M N . 53875 1 342 . 1 . 1 96 96 LYS CA C 13 59.158 0.000 . . . . . . . 96 K ca . 53875 1 343 . 1 . 1 97 97 MET H H 1 7.709 0.000 . . . . . . . 97 M HN . 53875 1 344 . 1 . 1 97 97 MET CA C 13 59.717 0.000 . . . . . . . 97 M CA . 53875 1 345 . 1 . 1 97 97 MET N N 15 118.947 0.000 . . . . . . . 97 M N . 53875 1 346 . 1 . 1 98 98 LYS H H 1 7.791 0.000 . . . . . . . 98 K HN . 53875 1 347 . 1 . 1 98 98 LYS C C 13 175.940 0.000 . . . . . . . 98 K C . 53875 1 348 . 1 . 1 98 98 LYS CA C 13 55.878 0.000 . . . . . . . 98 K CA . 53875 1 349 . 1 . 1 98 98 LYS N N 15 120.265 0.000 . . . . . . . 98 K N . 53875 1 350 . 1 . 1 99 99 ASP H H 1 8.354 0.000 . . . . . . . 99 D HN . 53875 1 351 . 1 . 1 99 99 ASP C C 13 176.567 0.000 . . . . . . . 99 D C . 53875 1 352 . 1 . 1 99 99 ASP CA C 13 54.692 0.067 . . . . . . . 99 D CA . 53875 1 353 . 1 . 1 99 99 ASP N N 15 122.553 0.000 . . . . . . . 99 D N . 53875 1 354 . 1 . 1 100 100 THR H H 1 8.201 0.000 . . . . . . . 100 T HN . 53875 1 355 . 1 . 1 100 100 THR HA H 1 4.392 0.000 . . . . . . . 100 T HA . 53875 1 356 . 1 . 1 100 100 THR C C 13 174.443 0.000 . . . . . . . 100 T C . 53875 1 357 . 1 . 1 100 100 THR CA C 13 61.888 0.023 . . . . . . . 100 T CA . 53875 1 358 . 1 . 1 100 100 THR CB C 13 70.179 0.000 . . . . . . . 100 T CB . 53875 1 359 . 1 . 1 100 100 THR N N 15 114.339 0.000 . . . . . . . 100 T N . 53875 1 360 . 1 . 1 101 101 ASP H H 1 8.555 0.000 . . . . . . . 101 D HN . 53875 1 361 . 1 . 1 101 101 ASP C C 13 178.158 0.000 . . . . . . . 101 D C . 53875 1 362 . 1 . 1 101 101 ASP CA C 13 60.644 6.211 . . . . . . . 101 D CA . 53875 1 363 . 1 . 1 101 101 ASP N N 15 122.472 0.000 . . . . . . . 101 D N . 53875 1 364 . 1 . 1 102 102 SER H H 1 8.383 0.000 . . . . . . . 102 S HN . 53875 1 365 . 1 . 1 102 102 SER C C 13 175.875 0.000 . . . . . . . 102 S C . 53875 1 366 . 1 . 1 102 102 SER CA C 13 65.144 0.000 . . . . . . . 102 S CA . 53875 1 367 . 1 . 1 102 102 SER CB C 13 64.678 0.000 . . . . . . . 102 S CB . 53875 1 368 . 1 . 1 102 102 SER N N 15 116.011 0.000 . . . . . . . 102 S N . 53875 1 369 . 1 . 1 103 103 GLU H H 1 8.892 0.000 . . . . . . . 103 E HN . 53875 1 370 . 1 . 1 103 103 GLU HA H 1 4.286 0.000 . . . . . . . 103 E HA . 53875 1 371 . 1 . 1 103 103 GLU C C 13 178.373 0.000 . . . . . . . 103 E C . 53875 1 372 . 1 . 1 103 103 GLU CA C 13 59.367 0.000 . . . . . . . 103 E CA . 53875 1 373 . 1 . 1 103 103 GLU N N 15 124.319 0.000 . . . . . . . 103 E N . 53875 1 374 . 1 . 1 104 104 GLU H H 1 8.474 0.000 . . . . . . . 104 E HN . 53875 1 375 . 1 . 1 104 104 GLU HA H 1 4.660 0.000 . . . . . . . 104 E HA . 53875 1 376 . 1 . 1 104 104 GLU C C 13 178.860 0.000 . . . . . . . 104 E C . 53875 1 377 . 1 . 1 104 104 GLU CA C 13 59.528 0.014 . . . . . . . 104 E CA . 53875 1 378 . 1 . 1 104 104 GLU N N 15 118.909 0.000 . . . . . . . 104 E N . 53875 1 379 . 1 . 1 105 105 GLU H H 1 7.879 0.000 . . . . . . . 105 E HN . 53875 1 380 . 1 . 1 105 105 GLU C C 13 177.786 0.000 . . . . . . . 105 E C . 53875 1 381 . 1 . 1 105 105 GLU CA C 13 57.796 1.851 . . . . . . . 105 E CA . 53875 1 382 . 1 . 1 105 105 GLU N N 15 117.661 0.000 . . . . . . . 105 E N . 53875 1 383 . 1 . 1 106 106 ILE H H 1 8.357 0.000 . . . . . . . 106 I HN . 53875 1 384 . 1 . 1 106 106 ILE N N 15 122.232 0.000 . . . . . . . 106 I N . 53875 1 385 . 1 . 1 108 108 GLU C C 13 179.146 0.000 . . . . . . . 108 E C . 53875 1 386 . 1 . 1 108 108 GLU CA C 13 58.947 0.169 . . . . . . . 108 E CA . 53875 1 387 . 1 . 1 109 109 ALA H H 1 8.006 0.000 . . . . . . . 109 A HN . 53875 1 388 . 1 . 1 109 109 ALA C C 13 178.856 0.000 . . . . . . . 109 A C . 53875 1 389 . 1 . 1 109 109 ALA CA C 13 55.404 0.002 . . . . . . . 109 A CA . 53875 1 390 . 1 . 1 109 109 ALA N N 15 120.919 0.000 . . . . . . . 109 A N . 53875 1 391 . 1 . 1 110 110 PHE H H 1 8.569 0.000 . . . . . . . 110 F HN . 53875 1 392 . 1 . 1 110 110 PHE C C 13 177.238 0.000 . . . . . . . 110 F C . 53875 1 393 . 1 . 1 110 110 PHE CA C 13 62.421 0.023 . . . . . . . 110 F CA . 53875 1 394 . 1 . 1 110 110 PHE N N 15 118.722 0.000 . . . . . . . 110 F N . 53875 1 395 . 1 . 1 111 111 ARG H H 1 7.810 0.000 . . . . . . . 111 R HN . 53875 1 396 . 1 . 1 111 111 ARG C C 13 177.555 0.000 . . . . . . . 111 R C . 53875 1 397 . 1 . 1 111 111 ARG CA C 13 58.960 0.006 . . . . . . . 111 R CA . 53875 1 398 . 1 . 1 111 111 ARG N N 15 116.397 0.000 . . . . . . . 111 R N . 53875 1 399 . 1 . 1 112 112 VAL H H 1 7.373 0.000 . . . . . . . 112 V HN . 53875 1 400 . 1 . 1 112 112 VAL C C 13 176.515 0.000 . . . . . . . 112 V C . 53875 1 401 . 1 . 1 112 112 VAL CA C 13 65.949 0.000 . . . . . . . 112 V CA . 53875 1 402 . 1 . 1 112 112 VAL N N 15 117.993 0.000 . . . . . . . 112 V N . 53875 1 403 . 1 . 1 113 113 PHE H H 1 6.908 0.000 . . . . . . . 113 F HN . 53875 1 404 . 1 . 1 113 113 PHE C C 13 176.897 0.000 . . . . . . . 113 F C . 53875 1 405 . 1 . 1 113 113 PHE CA C 13 60.160 0.074 . . . . . . . 113 F CA . 53875 1 406 . 1 . 1 113 113 PHE N N 15 113.259 0.000 . . . . . . . 113 F N . 53875 1 407 . 1 . 1 114 114 ASP H H 1 7.826 0.000 . . . . . . . 114 D HN . 53875 1 408 . 1 . 1 114 114 ASP C C 13 177.531 0.000 . . . . . . . 114 D C . 53875 1 409 . 1 . 1 114 114 ASP CA C 13 52.337 0.023 . . . . . . . 114 D CA . 53875 1 410 . 1 . 1 114 114 ASP N N 15 116.651 0.000 . . . . . . . 114 D N . 53875 1 411 . 1 . 1 115 115 LYS H H 1 7.851 0.000 . . . . . . . 115 K HN . 53875 1 412 . 1 . 1 115 115 LYS C C 13 178.219 0.000 . . . . . . . 115 K C . 53875 1 413 . 1 . 1 115 115 LYS CA C 13 58.781 0.012 . . . . . . . 115 K CA . 53875 1 414 . 1 . 1 115 115 LYS N N 15 125.791 0.000 . . . . . . . 115 K N . 53875 1 415 . 1 . 1 116 116 ASP H H 1 8.170 0.001 . . . . . . . 116 D HN . 53875 1 416 . 1 . 1 116 116 ASP C C 13 177.691 0.000 . . . . . . . 116 D C . 53875 1 417 . 1 . 1 116 116 ASP CA C 13 52.995 0.000 . . . . . . . 116 D CA . 53875 1 418 . 1 . 1 116 116 ASP N N 15 114.190 0.000 . . . . . . . 116 D N . 53875 1 419 . 1 . 1 117 117 GLY H H 1 7.789 0.000 . . . . . . . 117 G HN . 53875 1 420 . 1 . 1 117 117 GLY C C 13 175.116 0.000 . . . . . . . 117 G C . 53875 1 421 . 1 . 1 117 117 GLY CA C 13 47.136 0.011 . . . . . . . 117 G CA . 53875 1 422 . 1 . 1 117 117 GLY N N 15 109.196 0.000 . . . . . . . 117 G N . 53875 1 423 . 1 . 1 118 118 ASN H H 1 8.381 0.000 . . . . . . . 118 N HN . 53875 1 424 . 1 . 1 118 118 ASN C C 13 176.106 0.000 . . . . . . . 118 N C . 53875 1 425 . 1 . 1 118 118 ASN CA C 13 52.585 0.001 . . . . . . . 118 N CA . 53875 1 426 . 1 . 1 118 118 ASN CB C 13 38.392 0.000 . . . . . . . 118 N CB . 53875 1 427 . 1 . 1 118 118 ASN N N 15 119.622 0.000 . . . . . . . 118 N N . 53875 1 428 . 1 . 1 119 119 GLY H H 1 10.661 0.000 . . . . . . . 119 G HN . 53875 1 429 . 1 . 1 119 119 GLY C C 13 172.816 0.000 . . . . . . . 119 G C . 53875 1 430 . 1 . 1 119 119 GLY CA C 13 44.948 0.060 . . . . . . . 119 G CA . 53875 1 431 . 1 . 1 119 119 GLY N N 15 112.721 0.000 . . . . . . . 119 G N . 53875 1 432 . 1 . 1 120 120 TYR H H 1 7.697 0.000 . . . . . . . 120 Y HN . 53875 1 433 . 1 . 1 120 120 TYR C C 13 174.797 0.000 . . . . . . . 120 Y C . 53875 1 434 . 1 . 1 120 120 TYR CA C 13 56.199 0.057 . . . . . . . 120 Y CA . 53875 1 435 . 1 . 1 120 120 TYR N N 15 116.340 0.000 . . . . . . . 120 Y N . 53875 1 436 . 1 . 1 121 121 ILE H H 1 10.097 0.000 . . . . . . . 121 I HN . 53875 1 437 . 1 . 1 121 121 ILE C C 13 175.457 0.000 . . . . . . . 121 I C . 53875 1 438 . 1 . 1 121 121 ILE CA C 13 61.346 0.043 . . . . . . . 121 I CA . 53875 1 439 . 1 . 1 121 121 ILE N N 15 126.993 0.000 . . . . . . . 121 I N . 53875 1 440 . 1 . 1 122 122 SER H H 1 8.976 0.000 . . . . . . . 122 S HN . 53875 1 441 . 1 . 1 122 122 SER C C 13 175.297 0.000 . . . . . . . 122 S C . 53875 1 442 . 1 . 1 122 122 SER CA C 13 55.731 0.034 . . . . . . . 122 S CA . 53875 1 443 . 1 . 1 122 122 SER N N 15 123.858 0.000 . . . . . . . 122 S N . 53875 1 444 . 1 . 1 123 123 ALA H H 1 9.330 0.000 . . . . . . . 123 A HN . 53875 1 445 . 1 . 1 123 123 ALA C C 13 179.378 0.000 . . . . . . . 123 A C . 53875 1 446 . 1 . 1 123 123 ALA CA C 13 55.870 0.088 . . . . . . . 123 A CA . 53875 1 447 . 1 . 1 123 123 ALA CB C 13 17.852 0.000 . . . . . . . 123 A CB . 53875 1 448 . 1 . 1 123 123 ALA N N 15 123.303 0.000 . . . . . . . 123 A N . 53875 1 449 . 1 . 1 124 124 ALA H H 1 8.287 0.001 . . . . . . . 124 A HN . 53875 1 450 . 1 . 1 124 124 ALA C C 13 181.400 0.000 . . . . . . . 124 A C . 53875 1 451 . 1 . 1 124 124 ALA CA C 13 55.193 0.030 . . . . . . . 124 A CA . 53875 1 452 . 1 . 1 124 124 ALA CB C 13 24.225 0.000 . . . . . . . 124 A CB . 53875 1 453 . 1 . 1 124 124 ALA N N 15 118.626 0.000 . . . . . . . 124 A N . 53875 1 454 . 1 . 1 125 125 GLU H H 1 7.978 0.001 . . . . . . . 125 E HN . 53875 1 455 . 1 . 1 125 125 GLU C C 13 179.439 0.000 . . . . . . . 125 E C . 53875 1 456 . 1 . 1 125 125 GLU CA C 13 59.489 0.026 . . . . . . . 125 E CA . 53875 1 457 . 1 . 1 125 125 GLU N N 15 120.555 0.000 . . . . . . . 125 E N . 53875 1 458 . 1 . 1 126 126 LEU H H 1 8.452 0.000 . . . . . . . 126 L HN . 53875 1 459 . 1 . 1 126 126 LEU CA C 13 58.775 0.000 . . . . . . . 126 L CA . 53875 1 460 . 1 . 1 126 126 LEU N N 15 121.311 0.000 . . . . . . . 126 L N . 53875 1 461 . 1 . 1 129 129 VAL C C 13 178.808 0.000 . . . . . . . 129 V C . 53875 1 462 . 1 . 1 129 129 VAL CA C 13 66.45 0.000 . . . . . . . 129 V ca . 53875 1 463 . 1 . 1 130 130 MET H H 1 8.349 0.000 . . . . . . . 130 M HN . 53875 1 464 . 1 . 1 130 130 MET C C 13 178.782 0.000 . . . . . . . 130 M C . 53875 1 465 . 1 . 1 130 130 MET CA C 13 58.381 0.000 . . . . . . . 130 M CA . 53875 1 466 . 1 . 1 130 130 MET N N 15 117.575 0.000 . . . . . . . 130 M N . 53875 1 467 . 1 . 1 131 131 THR H H 1 8.413 0.000 . . . . . . . 131 T HN . 53875 1 468 . 1 . 1 131 131 THR C C 13 177.871 0.000 . . . . . . . 131 T C . 53875 1 469 . 1 . 1 131 131 THR CA C 13 66.449 0.001 . . . . . . . 131 T CA . 53875 1 470 . 1 . 1 131 131 THR N N 15 115.279 0.000 . . . . . . . 131 T N . 53875 1 471 . 1 . 1 132 132 ASN H H 1 7.808 0.000 . . . . . . . 132 N HN . 53875 1 472 . 1 . 1 132 132 ASN CA C 13 55.960 0.000 . . . . . . . 132 N CA . 53875 1 473 . 1 . 1 132 132 ASN N N 15 121.734 0.000 . . . . . . . 132 N N . 53875 1 474 . 1 . 1 133 133 LEU C C 13 176.121 0.000 . . . . . . . 133 L C . 53875 1 475 . 1 . 1 133 133 LEU CA C 13 55.021 0.000 . . . . . . . 133 L CA . 53875 1 476 . 1 . 1 134 134 GLY H H 1 7.654 0.000 . . . . . . . 134 G HN . 53875 1 477 . 1 . 1 134 134 GLY C C 13 174.560 0.000 . . . . . . . 134 G C . 53875 1 478 . 1 . 1 134 134 GLY CA C 13 45.665 0.031 . . . . . . . 134 G CA . 53875 1 479 . 1 . 1 134 134 GLY N N 15 105.810 0.000 . . . . . . . 134 G N . 53875 1 480 . 1 . 1 135 135 GLU H H 1 7.963 0.000 . . . . . . . 135 E HN . 53875 1 481 . 1 . 1 135 135 GLU C C 13 175.791 0.000 . . . . . . . 135 E C . 53875 1 482 . 1 . 1 135 135 GLU CA C 13 55.302 0.034 . . . . . . . 135 E CA . 53875 1 483 . 1 . 1 135 135 GLU N N 15 120.137 0.000 . . . . . . . 135 E N . 53875 1 484 . 1 . 1 136 136 LYS H H 1 8.694 0.000 . . . . . . . 136 K HN . 53875 1 485 . 1 . 1 136 136 LYS HA H 1 4.361 0.000 . . . . . . . 136 K HA . 53875 1 486 . 1 . 1 136 136 LYS C C 13 175.425 0.000 . . . . . . . 136 K C . 53875 1 487 . 1 . 1 136 136 LYS CA C 13 55.713 0.055 . . . . . . . 136 K CA . 53875 1 488 . 1 . 1 136 136 LYS CB C 13 31.770 0.000 . . . . . . . 136 K CB . 53875 1 489 . 1 . 1 136 136 LYS N N 15 123.988 0.000 . . . . . . . 136 K N . 53875 1 490 . 1 . 1 137 137 LEU H H 1 7.875 0.000 . . . . . . . 137 L HN . 53875 1 491 . 1 . 1 137 137 LEU C C 13 177.911 0.000 . . . . . . . 137 L C . 53875 1 492 . 1 . 1 137 137 LEU CA C 13 54.129 0.000 . . . . . . . 137 L CA . 53875 1 493 . 1 . 1 137 137 LEU N N 15 124.479 0.000 . . . . . . . 137 L N . 53875 1 494 . 1 . 1 138 138 THR H H 1 9.254 0.000 . . . . . . . 138 T HN . 53875 1 495 . 1 . 1 138 138 THR C C 13 175.480 0.000 . . . . . . . 138 T C . 53875 1 496 . 1 . 1 138 138 THR CA C 13 60.784 0.005 . . . . . . . 138 T CA . 53875 1 497 . 1 . 1 138 138 THR N N 15 114.644 0.000 . . . . . . . 138 T N . 53875 1 498 . 1 . 1 139 139 ASP H H 1 8.921 0.000 . . . . . . . 139 D HN . 53875 1 499 . 1 . 1 139 139 ASP HA H 1 4.204 0.000 . . . . . . . 139 D HA . 53875 1 500 . 1 . 1 139 139 ASP C C 13 178.609 0.000 . . . . . . . 139 D C . 53875 1 501 . 1 . 1 139 139 ASP CA C 13 58.034 0.025 . . . . . . . 139 D CA . 53875 1 502 . 1 . 1 139 139 ASP CB C 13 39.559 0.000 . . . . . . . 139 D CB . 53875 1 503 . 1 . 1 139 139 ASP N N 15 121.172 0.000 . . . . . . . 139 D N . 53875 1 504 . 1 . 1 140 140 GLU H H 1 8.668 0.001 . . . . . . . 140 E HN . 53875 1 505 . 1 . 1 140 140 GLU HA H 1 4.105 0.000 . . . . . . . 140 E HA . 53875 1 506 . 1 . 1 140 140 GLU C C 13 179.177 0.000 . . . . . . . 140 E C . 53875 1 507 . 1 . 1 140 140 GLU CA C 13 60.026 0.002 . . . . . . . 140 E CA . 53875 1 508 . 1 . 1 140 140 GLU CB C 13 29.066 0.122 . . . . . . . 140 E CB . 53875 1 509 . 1 . 1 140 140 GLU N N 15 119.321 0.000 . . . . . . . 140 E N . 53875 1 510 . 1 . 1 141 141 GLU H H 1 7.731 0.000 . . . . . . . 141 E HN . 53875 1 511 . 1 . 1 141 141 GLU HA H 1 4.280 0.000 . . . . . . . 141 E HA . 53875 1 512 . 1 . 1 141 141 GLU C C 13 179.769 0.000 . . . . . . . 141 E C . 53875 1 513 . 1 . 1 141 141 GLU CA C 13 59.379 0.029 . . . . . . . 141 E CA . 53875 1 514 . 1 . 1 141 141 GLU N N 15 120.690 0.000 . . . . . . . 141 E N . 53875 1 515 . 1 . 1 142 142 VAL H H 1 8.078 0.001 . . . . . . . 142 V HN . 53875 1 516 . 1 . 1 142 142 VAL C C 13 177.517 0.000 . . . . . . . 142 V C . 53875 1 517 . 1 . 1 142 142 VAL CA C 13 67.019 0.000 . . . . . . . 142 V CA . 53875 1 518 . 1 . 1 142 142 VAL N N 15 120.714 0.000 . . . . . . . 142 V N . 53875 1 519 . 1 . 1 143 143 ASP H H 1 7.937 0.000 . . . . . . . 143 D HN . 53875 1 520 . 1 . 1 143 143 ASP C C 13 179.309 0.000 . . . . . . . 143 D C . 53875 1 521 . 1 . 1 143 143 ASP CA C 13 57.681 0.029 . . . . . . . 143 D CA . 53875 1 522 . 1 . 1 143 143 ASP N N 15 119.392 0.000 . . . . . . . 143 D N . 53875 1 523 . 1 . 1 144 144 GLU H H 1 8.020 0.001 . . . . . . . 144 E HN . 53875 1 524 . 1 . 1 144 144 GLU C C 13 178.395 0.000 . . . . . . . 144 E C . 53875 1 525 . 1 . 1 144 144 GLU CA C 13 59.188 0.030 . . . . . . . 144 E CA . 53875 1 526 . 1 . 1 144 144 GLU N N 15 119.710 0.000 . . . . . . . 144 E N . 53875 1 527 . 1 . 1 145 145 MET H H 1 7.846 0.000 . . . . . . . 145 M HN . 53875 1 528 . 1 . 1 145 145 MET C C 13 178.173 0.000 . . . . . . . 145 M C . 53875 1 529 . 1 . 1 145 145 MET CA C 13 60.058 0.000 . . . . . . . 145 M CA . 53875 1 530 . 1 . 1 145 145 MET N N 15 119.971 0.000 . . . . . . . 145 M N . 53875 1 531 . 1 . 1 146 146 ILE C C 13 177.854 0.000 . . . . . . . 146 I C . 53875 1 532 . 1 . 1 146 146 ILE CA C 13 63.257 0.000 . . . . . . . 146 I ca . 53875 1 533 . 1 . 1 147 147 ARG H H 1 8.125 0.000 . . . . . . . 147 R HN . 53875 1 534 . 1 . 1 147 147 ARG HA H 1 4.019 0.000 . . . . . . . 147 R HA . 53875 1 535 . 1 . 1 147 147 ARG C C 13 178.654 0.000 . . . . . . . 147 R C . 53875 1 536 . 1 . 1 147 147 ARG CA C 13 59.600 0.065 . . . . . . . 147 R CA . 53875 1 537 . 1 . 1 147 147 ARG N N 15 117.805 0.000 . . . . . . . 147 R N . 53875 1 538 . 1 . 1 148 148 GLU H H 1 7.896 0.003 . . . . . . . 148 E HN . 53875 1 539 . 1 . 1 148 148 GLU C C 13 177.265 0.000 . . . . . . . 148 E C . 53875 1 540 . 1 . 1 148 148 GLU CA C 13 58.585 0.003 . . . . . . . 148 E CA . 53875 1 541 . 1 . 1 148 148 GLU CB C 13 29.777 0.000 . . . . . . . 148 E CB . 53875 1 542 . 1 . 1 148 148 GLU N N 15 117.033 0.000 . . . . . . . 148 E N . 53875 1 543 . 1 . 1 149 149 ALA H H 1 7.280 0.002 . . . . . . . 149 A HN . 53875 1 544 . 1 . 1 149 149 ALA HA H 1 4.511 0.000 . . . . . . . 149 A HA . 53875 1 545 . 1 . 1 149 149 ALA C C 13 177.567 0.000 . . . . . . . 149 A C . 53875 1 546 . 1 . 1 149 149 ALA CA C 13 51.630 0.019 . . . . . . . 149 A CA . 53875 1 547 . 1 . 1 149 149 ALA CB C 13 21.682 0.000 . . . . . . . 149 A CB . 53875 1 548 . 1 . 1 149 149 ALA N N 15 117.916 0.000 . . . . . . . 149 A N . 53875 1 549 . 1 . 1 150 150 ASP H H 1 7.970 0.001 . . . . . . . 150 D HN . 53875 1 550 . 1 . 1 150 150 ASP C C 13 175.763 0.000 . . . . . . . 150 D C . 53875 1 551 . 1 . 1 150 150 ASP CA C 13 54.222 0.004 . . . . . . . 150 D CA . 53875 1 552 . 1 . 1 150 150 ASP N N 15 118.077 0.016 . . . . . . . 150 D N . 53875 1 553 . 1 . 1 151 151 ILE H H 1 8.208 0.000 . . . . . . . 151 I HN . 53875 1 554 . 1 . 1 151 151 ILE C C 13 177.897 0.000 . . . . . . . 151 I C . 53875 1 555 . 1 . 1 151 151 ILE CA C 13 63.520 0.005 . . . . . . . 151 I CA . 53875 1 556 . 1 . 1 151 151 ILE N N 15 127.915 0.000 . . . . . . . 151 I N . 53875 1 557 . 1 . 1 152 152 ASP H H 1 8.390 0.000 . . . . . . . 152 D HN . 53875 1 558 . 1 . 1 152 152 ASP C C 13 178.282 0.000 . . . . . . . 152 D C . 53875 1 559 . 1 . 1 152 152 ASP CA C 13 53.953 0.027 . . . . . . . 152 D CA . 53875 1 560 . 1 . 1 152 152 ASP CB C 13 39.713 0.060 . . . . . . . 152 D CB . 53875 1 561 . 1 . 1 152 152 ASP N N 15 116.718 0.000 . . . . . . . 152 D N . 53875 1 562 . 1 . 1 153 153 GLY H H 1 7.684 0.000 . . . . . . . 153 G HN . 53875 1 563 . 1 . 1 153 153 GLY C C 13 175.352 0.000 . . . . . . . 153 G C . 53875 1 564 . 1 . 1 153 153 GLY CA C 13 47.376 0.063 . . . . . . . 153 G CA . 53875 1 565 . 1 . 1 153 153 GLY N N 15 108.818 0.000 . . . . . . . 153 G N . 53875 1 566 . 1 . 1 154 154 ASP H H 1 8.385 0.000 . . . . . . . 154 D HN . 53875 1 567 . 1 . 1 154 154 ASP C C 13 177.518 0.000 . . . . . . . 154 D C . 53875 1 568 . 1 . 1 154 154 ASP CA C 13 53.665 0.040 . . . . . . . 154 D CA . 53875 1 569 . 1 . 1 154 154 ASP N N 15 120.903 0.000 . . . . . . . 154 D N . 53875 1 570 . 1 . 1 155 155 GLY H H 1 10.241 0.000 . . . . . . . 155 G HN . 53875 1 571 . 1 . 1 155 155 GLY C C 13 172.812 0.000 . . . . . . . 155 G C . 53875 1 572 . 1 . 1 155 155 GLY CA C 13 45.736 0.013 . . . . . . . 155 G CA . 53875 1 573 . 1 . 1 155 155 GLY N N 15 112.741 0.000 . . . . . . . 155 G N . 53875 1 574 . 1 . 1 156 156 GLN H H 1 7.994 0.002 . . . . . . . 156 Q HN . 53875 1 575 . 1 . 1 156 156 GLN C C 13 175.106 0.000 . . . . . . . 156 Q C . 53875 1 576 . 1 . 1 156 156 GLN CA C 13 53.219 0.039 . . . . . . . 156 Q CA . 53875 1 577 . 1 . 1 156 156 GLN CB C 13 32.832 0.000 . . . . . . . 156 Q CB . 53875 1 578 . 1 . 1 156 156 GLN N N 15 115.397 0.000 . . . . . . . 156 Q N . 53875 1 579 . 1 . 1 157 157 VAL H H 1 9.135 0.000 . . . . . . . 157 V HN . 53875 1 580 . 1 . 1 157 157 VAL C C 13 175.932 0.000 . . . . . . . 157 V C . 53875 1 581 . 1 . 1 157 157 VAL CA C 13 61.653 0.007 . . . . . . . 157 V CA . 53875 1 582 . 1 . 1 157 157 VAL N N 15 125.432 0.000 . . . . . . . 157 V N . 53875 1 583 . 1 . 1 158 158 ASN H H 1 9.596 0.001 . . . . . . . 158 N HN . 53875 1 584 . 1 . 1 158 158 ASN C C 13 176.582 0.000 . . . . . . . 158 N C . 53875 1 585 . 1 . 1 158 158 ASN CA C 13 51.017 0.029 . . . . . . . 158 N CA . 53875 1 586 . 1 . 1 158 158 ASN N N 15 129.245 0.001 . . . . . . . 158 N N . 53875 1 587 . 1 . 1 159 159 TYR H H 1 8.651 0.000 . . . . . . . 159 Y HN . 53875 1 588 . 1 . 1 159 159 TYR C C 13 176.222 0.000 . . . . . . . 159 Y C . 53875 1 589 . 1 . 1 159 159 TYR CA C 13 62.530 0.000 . . . . . . . 159 Y CA . 53875 1 590 . 1 . 1 159 159 TYR N N 15 118.771 0.000 . . . . . . . 159 Y N . 53875 1 591 . 1 . 1 160 160 GLU H H 1 8.109 0.000 . . . . . . . 160 E HN . 53875 1 592 . 1 . 1 160 160 GLU C C 13 180.337 0.005 . . . . . . . 160 E C . 53875 1 593 . 1 . 1 160 160 GLU CA C 13 60.313 0.001 . . . . . . . 160 E CA . 53875 1 594 . 1 . 1 160 160 GLU CB C 13 28.827 0.000 . . . . . . . 160 E CB . 53875 1 595 . 1 . 1 160 160 GLU N N 15 118.791 0.000 . . . . . . . 160 E N . 53875 1 596 . 1 . 1 161 161 GLU H H 1 8.838 0.002 . . . . . . . 161 E HN . 53875 1 597 . 1 . 1 161 161 GLU C C 13 179.369 0.000 . . . . . . . 161 E C . 53875 1 598 . 1 . 1 161 161 GLU CA C 13 58.794 0.000 . . . . . . . 161 E CA . 53875 1 599 . 1 . 1 161 161 GLU N N 15 120.029 0.000 . . . . . . . 161 E N . 53875 1 600 . 1 . 1 162 162 PHE H H 1 8.626 0.000 . . . . . . . 162 F HN . 53875 1 601 . 1 . 1 162 162 PHE N N 15 124.735 0.000 . . . . . . . 162 F N . 53875 1 602 . 1 . 1 165 165 MET C C 13 177.801 0.000 . . . . . . . 165 M C . 53875 1 603 . 1 . 1 166 166 MET H H 1 7.472 0.000 . . . . . . . 166 M HN . 53875 1 604 . 1 . 1 166 166 MET C C 13 177.870 0.000 . . . . . . . 166 M C . 53875 1 605 . 1 . 1 166 166 MET CA C 13 55.025 0.010 . . . . . . . 166 M CA . 53875 1 606 . 1 . 1 166 166 MET N N 15 113.868 0.000 . . . . . . . 166 M N . 53875 1 607 . 1 . 1 167 167 THR H H 1 7.748 0.000 . . . . . . . 167 T HN . 53875 1 608 . 1 . 1 167 167 THR HA H 1 4.660 0.000 . . . . . . . 167 T HA . 53875 1 609 . 1 . 1 167 167 THR C C 13 174.411 0.000 . . . . . . . 167 T C . 53875 1 610 . 1 . 1 167 167 THR CA C 13 62.109 0.010 . . . . . . . 167 T CA . 53875 1 611 . 1 . 1 167 167 THR CB C 13 70.648 0.000 . . . . . . . 167 T CB . 53875 1 612 . 1 . 1 167 167 THR N N 15 110.664 0.000 . . . . . . . 167 T N . 53875 1 613 . 1 . 1 168 168 ALA H H 1 7.754 0.003 . . . . . . . 168 A HN . 53875 1 614 . 1 . 1 168 168 ALA C C 13 177.785 0.000 . . . . . . . 168 A C . 53875 1 615 . 1 . 1 168 168 ALA CA C 13 52.977 0.012 . . . . . . . 168 A CA . 53875 1 616 . 1 . 1 168 168 ALA CB C 13 18.943 0.040 . . . . . . . 168 A CB . 53875 1 617 . 1 . 1 168 168 ALA N N 15 126.864 0.000 . . . . . . . 168 A N . 53875 1 618 . 1 . 1 169 169 LYS H H 1 8.480 0.002 . . . . . . . 169 K HN . 53875 1 619 . 1 . 1 169 169 LYS HA H 1 4.318 0.000 . . . . . . . 169 K HA . 53875 1 620 . 1 . 1 169 169 LYS C C 13 177.132 0.000 . . . . . . . 169 K C . 53875 1 621 . 1 . 1 169 169 LYS CA C 13 56.131 0.015 . . . . . . . 169 K CA . 53875 1 622 . 1 . 1 169 169 LYS CB C 13 33.269 0.000 . . . . . . . 169 K CB . 53875 1 623 . 1 . 1 169 169 LYS N N 15 121.824 0.000 . . . . . . . 169 K N . 53875 1 624 . 1 . 1 170 170 GLY H H 1 8.436 0.002 . . . . . . . 170 G HN . 53875 1 625 . 1 . 1 170 170 GLY HA2 H 1 3.932 0.000 . . . . . . . 170 G HA1 . 53875 1 626 . 1 . 1 170 170 GLY HA3 H 1 4.015 0.000 . . . . . . . 170 G HA2 . 53875 1 627 . 1 . 1 170 170 GLY C C 13 174.481 0.000 . . . . . . . 170 G C . 53875 1 628 . 1 . 1 170 170 GLY CA C 13 45.174 0.013 . . . . . . . 170 G CA . 53875 1 629 . 1 . 1 170 170 GLY N N 15 109.925 0.000 . . . . . . . 170 G N . 53875 1 630 . 1 . 1 171 171 GLY H H 1 8.407 0.000 . . . . . . . 171 G HN . 53875 1 631 . 1 . 1 171 171 GLY HA2 H 1 4.002 0.000 . . . . . . . 171 G HA1 . 53875 1 632 . 1 . 1 171 171 GLY HA3 H 1 4.055 0.000 . . . . . . . 171 G HA2 . 53875 1 633 . 1 . 1 171 171 GLY C C 13 174.558 0.000 . . . . . . . 171 G C . 53875 1 634 . 1 . 1 171 171 GLY CA C 13 45.252 0.019 . . . . . . . 171 G CA . 53875 1 635 . 1 . 1 171 171 GLY N N 15 109.106 0.000 . . . . . . . 171 G N . 53875 1 636 . 1 . 1 172 172 THR H H 1 8.210 0.000 . . . . . . . 172 T HN . 53875 1 637 . 1 . 1 172 172 THR HA H 1 4.397 0.000 . . . . . . . 172 T HA . 53875 1 638 . 1 . 1 172 172 THR C C 13 174.668 0.001 . . . . . . . 172 T C . 53875 1 639 . 1 . 1 172 172 THR CA C 13 61.720 0.019 . . . . . . . 172 T CA . 53875 1 640 . 1 . 1 172 172 THR CB C 13 70.084 0.009 . . . . . . . 172 T CB . 53875 1 641 . 1 . 1 172 172 THR N N 15 112.918 0.007 . . . . . . . 172 T N . 53875 1 642 . 1 . 1 173 173 ASP H H 1 8.471 0.002 . . . . . . . 173 D HN . 53875 1 643 . 1 . 1 173 173 ASP HA H 1 4.572 0.000 . . . . . . . 173 D HA . 53875 1 644 . 1 . 1 173 173 ASP C C 13 176.168 0.005 . . . . . . . 173 D C . 53875 1 645 . 1 . 1 173 173 ASP CA C 13 54.709 0.011 . . . . . . . 173 D CA . 53875 1 646 . 1 . 1 173 173 ASP CB C 13 41.243 0.000 . . . . . . . 173 D CB . 53875 1 647 . 1 . 1 173 173 ASP N N 15 122.220 0.014 . . . . . . . 173 D N . 53875 1 648 . 1 . 1 174 174 ASP H H 1 8.211 0.000 . . . . . . . 174 D HN . 53875 1 649 . 1 . 1 174 174 ASP HA H 1 4.589 0.000 . . . . . . . 174 D HA . 53875 1 650 . 1 . 1 174 174 ASP C C 13 176.406 0.004 . . . . . . . 174 D C . 53875 1 651 . 1 . 1 174 174 ASP CA C 13 54.826 0.028 . . . . . . . 174 D CA . 53875 1 652 . 1 . 1 174 174 ASP CB C 13 41.178 0.000 . . . . . . . 174 D CB . 53875 1 653 . 1 . 1 174 174 ASP N N 15 120.204 0.000 . . . . . . . 174 D N . 53875 1 654 . 1 . 1 175 175 ASP H H 1 8.211 0.001 . . . . . . . 175 D HN . 53875 1 655 . 1 . 1 175 175 ASP HA H 1 4.512 0.000 . . . . . . . 175 D HA . 53875 1 656 . 1 . 1 175 175 ASP C C 13 176.592 0.006 . . . . . . . 175 D C . 53875 1 657 . 1 . 1 175 175 ASP CA C 13 55.028 0.042 . . . . . . . 175 D CA . 53875 1 658 . 1 . 1 175 175 ASP CB C 13 40.951 0.012 . . . . . . . 175 D CB . 53875 1 659 . 1 . 1 175 175 ASP N N 15 120.466 0.000 . . . . . . . 175 D N . 53875 1 660 . 1 . 1 176 176 ASP H H 1 8.259 0.002 . . . . . . . 176 D HN . 53875 1 661 . 1 . 1 176 176 ASP HA H 1 4.509 0.000 . . . . . . . 176 D HA . 53875 1 662 . 1 . 1 176 176 ASP C C 13 177.021 0.004 . . . . . . . 176 D C . 53875 1 663 . 1 . 1 176 176 ASP CA C 13 55.045 0.039 . . . . . . . 176 D CA . 53875 1 664 . 1 . 1 176 176 ASP CB C 13 40.805 0.000 . . . . . . . 176 D CB . 53875 1 665 . 1 . 1 176 176 ASP N N 15 120.614 0.000 . . . . . . . 176 D N . 53875 1 666 . 1 . 1 177 177 LYS H H 1 8.099 0.001 . . . . . . . 177 K HN . 53875 1 667 . 1 . 1 177 177 LYS HA H 1 4.178 0.000 . . . . . . . 177 K HA . 53875 1 668 . 1 . 1 177 177 LYS C C 13 177.094 0.005 . . . . . . . 177 K C . 53875 1 669 . 1 . 1 177 177 LYS CA C 13 57.075 0.031 . . . . . . . 177 K CA . 53875 1 670 . 1 . 1 177 177 LYS CB C 13 32.415 0.040 . . . . . . . 177 K CB . 53875 1 671 . 1 . 1 177 177 LYS N N 15 120.446 0.013 . . . . . . . 177 K N . 53875 1 672 . 1 . 1 178 178 LEU H H 1 8.064 0.001 . . . . . . . 178 L HN . 53875 1 673 . 1 . 1 178 178 LEU HA H 1 4.282 0.000 . . . . . . . 178 L HA . 53875 1 674 . 1 . 1 178 178 LEU C C 13 177.575 0.006 . . . . . . . 178 L C . 53875 1 675 . 1 . 1 178 178 LEU CA C 13 55.521 0.009 . . . . . . . 178 L CA . 53875 1 676 . 1 . 1 178 178 LEU CB C 13 41.919 0.000 . . . . . . . 178 L CB . 53875 1 677 . 1 . 1 178 178 LEU N N 15 120.732 0.007 . . . . . . . 178 L N . 53875 1 678 . 1 . 1 179 179 LEU H H 1 8.016 0.001 . . . . . . . 179 L HN . 53875 1 679 . 1 . 1 179 179 LEU HA H 1 4.316 0.000 . . . . . . . 179 L HA . 53875 1 680 . 1 . 1 179 179 LEU C C 13 177.914 0.017 . . . . . . . 179 L C . 53875 1 681 . 1 . 1 179 179 LEU CA C 13 55.412 0.011 . . . . . . . 179 L CA . 53875 1 682 . 1 . 1 179 179 LEU CB C 13 42.214 0.000 . . . . . . . 179 L CB . 53875 1 683 . 1 . 1 179 179 LEU N N 15 120.994 0.000 . . . . . . . 179 L N . 53875 1 684 . 1 . 1 180 180 GLY H H 1 8.214 0.001 . . . . . . . 180 G HN . 53875 1 685 . 1 . 1 180 180 GLY HA2 H 1 3.908 0.000 . . . . . . . 180 G HA1 . 53875 1 686 . 1 . 1 180 180 GLY HA3 H 1 3.975 0.000 . . . . . . . 180 G HA2 . 53875 1 687 . 1 . 1 180 180 GLY C C 13 174.157 0.002 . . . . . . . 180 G C . 53875 1 688 . 1 . 1 180 180 GLY CA C 13 45.548 0.028 . . . . . . . 180 G CA . 53875 1 689 . 1 . 1 180 180 GLY N N 15 108.423 0.015 . . . . . . . 180 G N . 53875 1 690 . 1 . 1 181 181 ASP H H 1 8.224 0.001 . . . . . . . 181 D HN . 53875 1 691 . 1 . 1 181 181 ASP CA C 13 55.049 0.002 . . . . . . . 181 D CA . 53875 1 692 . 1 . 1 181 181 ASP N N 15 120.679 0.001 . . . . . . . 181 D N . 53875 1 693 . 1 . 1 184 184 ARG HA H 1 4.140 0.000 . . . . . . . 184 R HA . 53875 1 694 . 1 . 1 184 184 ARG C C 13 176.625 0.005 . . . . . . . 184 R C . 53875 1 695 . 1 . 1 184 184 ARG CA C 13 56.927 0.000 . . . . . . . 184 R CA . 53875 1 696 . 1 . 1 185 185 LYS H H 1 8.248 0.002 . . . . . . . 185 K HN . 53875 1 697 . 1 . 1 185 185 LYS HA H 1 4.208 0.000 . . . . . . . 185 K HA . 53875 1 698 . 1 . 1 185 185 LYS C C 13 177.240 0.003 . . . . . . . 185 K C . 53875 1 699 . 1 . 1 185 185 LYS CA C 13 57.080 0.020 . . . . . . . 185 K CA . 53875 1 700 . 1 . 1 185 185 LYS CB C 13 32.718 0.000 . . . . . . . 185 K CB . 53875 1 701 . 1 . 1 185 185 LYS N N 15 121.240 0.032 . . . . . . . 185 K N . 53875 1 702 . 1 . 1 186 186 SER H H 1 8.166 0.003 . . . . . . . 186 S HN . 53875 1 703 . 1 . 1 186 186 SER HA H 1 3.880 0.000 . . . . . . . 186 S HA . 53875 1 704 . 1 . 1 186 186 SER C C 13 175.094 0.007 . . . . . . . 186 S C . 53875 1 705 . 1 . 1 186 186 SER CA C 13 59.081 0.008 . . . . . . . 186 S CA . 53875 1 706 . 1 . 1 186 186 SER CB C 13 63.728 0.025 . . . . . . . 186 S CB . 53875 1 707 . 1 . 1 186 186 SER N N 15 116.386 0.017 . . . . . . . 186 S N . 53875 1 708 . 1 . 1 187 187 LYS H H 1 8.258 0.003 . . . . . . . 187 K HN . 53875 1 709 . 1 . 1 187 187 LYS HA H 1 4.173 0.000 . . . . . . . 187 K HA . 53875 1 710 . 1 . 1 187 187 LYS C C 13 177.385 0.017 . . . . . . . 187 K C . 53875 1 711 . 1 . 1 187 187 LYS CA C 13 57.447 0.033 . . . . . . . 187 K CA . 53875 1 712 . 1 . 1 187 187 LYS CB C 13 32.204 0.000 . . . . . . . 187 K CB . 53875 1 713 . 1 . 1 187 187 LYS N N 15 122.629 0.030 . . . . . . . 187 K N . 53875 1 714 . 1 . 1 188 188 GLU H H 1 8.293 0.000 . . . . . . . 188 E HN . 53875 1 715 . 1 . 1 188 188 GLU HA H 1 4.170 0.000 . . . . . . . 188 E HA . 53875 1 716 . 1 . 1 188 188 GLU C C 13 177.083 0.000 . . . . . . . 188 E C . 53875 1 717 . 1 . 1 188 188 GLU CA C 13 57.640 0.018 . . . . . . . 188 E CA . 53875 1 718 . 1 . 1 188 188 GLU N N 15 120.523 0.005 . . . . . . . 188 E N . 53875 1 719 . 1 . 1 189 189 LYS H H 1 8.118 0.001 . . . . . . . 189 K HN . 53875 1 720 . 1 . 1 189 189 LYS HA H 1 4.218 0.000 . . . . . . . 189 K HA . 53875 1 721 . 1 . 1 189 189 LYS C C 13 177.374 0.006 . . . . . . . 189 K C . 53875 1 722 . 1 . 1 189 189 LYS CA C 13 57.312 0.066 . . . . . . . 189 K CA . 53875 1 723 . 1 . 1 189 189 LYS CB C 13 32.756 0.000 . . . . . . . 189 K CB . 53875 1 724 . 1 . 1 189 189 LYS N N 15 120.677 0.006 . . . . . . . 189 K N . 53875 1 725 . 1 . 1 190 190 ILE H H 1 8.102 0.002 . . . . . . . 190 I HN . 53875 1 726 . 1 . 1 190 190 ILE HA H 1 4.289 0.000 . . . . . . . 190 I HA . 53875 1 727 . 1 . 1 190 190 ILE C C 13 177.370 0.001 . . . . . . . 190 I C . 53875 1 728 . 1 . 1 190 190 ILE CA C 13 62.301 0.000 . . . . . . . 190 I CA . 53875 1 729 . 1 . 1 190 190 ILE N N 15 121.394 0.002 . . . . . . . 190 I N . 53875 1 730 . 1 . 1 191 191 GLY H H 1 8.543 0.002 . . . . . . . 191 G HN . 53875 1 731 . 1 . 1 191 191 GLY C C 13 175.029 0.008 . . . . . . . 191 G C . 53875 1 732 . 1 . 1 191 191 GLY CA C 13 46.404 0.011 . . . . . . . 191 G CA . 53875 1 733 . 1 . 1 191 191 GLY N N 15 110.856 0.000 . . . . . . . 191 G N . 53875 1 734 . 1 . 1 192 192 LYS H H 1 8.072 0.002 . . . . . . . 192 K HN . 53875 1 735 . 1 . 1 192 192 LYS CA C 13 57.534 0.000 . . . . . . . 192 K CA . 53875 1 736 . 1 . 1 192 192 LYS N N 15 120.099 0.008 . . . . . . . 192 K N . 53875 1 737 . 1 . 1 210 210 PRO HA H 1 4.390 0.000 . . . . . . . 210 P HA . 53875 1 738 . 1 . 1 210 210 PRO C C 13 176.685 0.005 . . . . . . . 210 P C . 53875 1 739 . 1 . 1 210 210 PRO CA C 13 63.162 0.008 . . . . . . . 210 P CA . 53875 1 740 . 1 . 1 210 210 PRO CB C 13 32.066 0.000 . . . . . . . 210 P CB . 53875 1 741 . 1 . 1 211 211 ARG H H 1 8.542 0.001 . . . . . . . 211 R HN . 53875 1 742 . 1 . 1 211 211 ARG HA H 1 4.433 0.000 . . . . . . . 211 R HA . 53875 1 743 . 1 . 1 211 211 ARG C C 13 176.492 0.005 . . . . . . . 211 R C . 53875 1 744 . 1 . 1 211 211 ARG CA C 13 55.629 0.012 . . . . . . . 211 R CA . 53875 1 745 . 1 . 1 211 211 ARG CB C 13 31.142 0.043 . . . . . . . 211 R CB . 53875 1 746 . 1 . 1 211 211 ARG N N 15 122.005 0.014 . . . . . . . 211 R N . 53875 1 747 . 1 . 1 212 212 THR H H 1 8.307 0.001 . . . . . . . 212 T HN . 53875 1 748 . 1 . 1 212 212 THR HA H 1 4.332 0.000 . . . . . . . 212 T HA . 53875 1 749 . 1 . 1 212 212 THR C C 13 174.475 0.008 . . . . . . . 212 T C . 53875 1 750 . 1 . 1 212 212 THR CA C 13 61.867 0.004 . . . . . . . 212 T CA . 53875 1 751 . 1 . 1 212 212 THR CB C 13 70.025 0.001 . . . . . . . 212 T CB . 53875 1 752 . 1 . 1 212 212 THR N N 15 116.256 0.021 . . . . . . . 212 T N . 53875 1 753 . 1 . 1 213 213 GLU H H 1 8.507 0.001 . . . . . . . 213 E HN . 53875 1 754 . 1 . 1 213 213 GLU HA H 1 4.380 0.000 . . . . . . . 213 E HA . 53875 1 755 . 1 . 1 213 213 GLU C C 13 175.553 0.004 . . . . . . . 213 E C . 53875 1 756 . 1 . 1 213 213 GLU CA C 13 56.502 0.010 . . . . . . . 213 E CA . 53875 1 757 . 1 . 1 213 213 GLU CB C 13 30.383 0.048 . . . . . . . 213 E CB . 53875 1 758 . 1 . 1 213 213 GLU CG C 13 36.295 0.000 . . . . . . . 213 E CG . 53875 1 759 . 1 . 1 213 213 GLU N N 15 123.996 0.008 . . . . . . . 213 E N . 53875 1 760 . 1 . 1 214 214 SER H H 1 8.023 0.002 . . . . . . . 214 S HN . 53875 1 761 . 1 . 1 214 214 SER C C 13 178.646 0.000 . . . . . . . 214 S C . 53875 1 762 . 1 . 1 214 214 SER CA C 13 60.007 0.000 . . . . . . . 214 S CA . 53875 1 763 . 1 . 1 214 214 SER CB C 13 65.099 0.000 . . . . . . . 214 S CB . 53875 1 764 . 1 . 1 214 214 SER N N 15 122.585 0.007 . . . . . . . 214 S N . 53875 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 53875 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name Assigned_chemical_shifts_2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height G13N-HN 110.448 8.372 10861228 L14N-HN 121.366 8.030 41882020 V15N-HN 122.008 8.053 30942628 R17N-HN 121.831 8.477 48389888 G18N-HN 110.252 8.509 10091212 S19N-HN 115.372 8.162 7240550 A22N-HN 123.213 8.584 10380050 D23N-HN 116.877 8.010 17936128 Q24N-HN 117.729 7.951 22734904 L25N-HN 121.543 7.750 9355277 T26N-HN 112.799 8.810 8181863 E27N-HN 120.541 9.063 12336762 E28N-HN 119.586 8.756 12472877 Q29N-HN 120.123 7.773 8614384 I30N-HN 120.112 8.525 5498269 A31N-HN 121.407 7.982 9986290 E32N-HN 119.722 7.791 11679768 F33N-HN 119.717 8.578 7045486 K34N-HN 123.636 9.217 8876374 E35N-HN 120.561 7.825 8925033 A36N-HN 122.359 8.217 4861063 F37N-HN 119.303 8.956 3966687 S38N-HN 113.269 7.958 7048270 L39N-HN 120.581 7.466 5461011 F40N-HN 114.672 7.210 4775898 D41N-HN 117.708 7.943 17045842 K42N-HN 124.511 7.734 9378333 D43N-HN 113.978 7.970 9820681 G44N-HN 109.227 7.684 9294629 D45N-HN 120.729 8.407 10172961 G46N-HN 113.126 10.608 6269698 T47N-HN 113.148 8.112 10112780 I48N-HN 127.346 9.819 4737615 T49N-HN 116.711 8.452 4945791 T50N-HN 112.462 9.183 8224157 K51N-HN 121.271 7.634 10905930 E52N-HN 121.844 7.693 5364679 L53N-HN 121.064 8.777 6121384 G54N-HN 105.875 8.765 6043466 T55N-HN 118.007 7.957 9923279 V56N-HN 121.713 7.315 3481036 R58N-HN 119.191 8.595 7168349 S59N-HN 119.545 7.923 10236771 L60N-HN 120.018 7.386 4937637 G61N-HN 105.737 7.764 7829346 Q62N-HN 117.596 7.865 9889380 N63N-HN 116.433 8.778 8631706 T65N-HN 113.294 8.906 7117973 E66N-HN 120.719 8.806 11071716 A67N-HN 120.709 8.266 18323338 E68N-HN 118.752 7.710 17885724 L69N-HN 120.193 8.157 14295808 Q70N-HN 118.278 8.208 8385366 D71N-HN 120.261 8.171 14712355 M72N-HN 119.464 7.860 8852616 I73N-HN 117.926 7.683 7232207 N74N-HN 117.801 8.685 7709146 E75N-HN 116.495 7.526 9023177 V76N-HN 107.268 7.158 4345534 D77N-HN 122.150 7.582 6114119 A78N-HN 131.791 8.486 6498693 D79N-HN 113.682 8.145 9084364 G80N-HN 108.364 7.545 7360702 N81N-HN 118.494 8.058 8739087 G82N-HN 113.538 10.630 8225380 T83N-HN 108.909 7.675 16196778 I84N-HN 123.573 8.882 5958428 D85N-HN 128.362 8.836 4983284 F86N-HN 118.897 8.959 3480868 F89N-HN 123.688 8.859 5473052 L90N-HN 118.523 8.320 9004729 T91N-HN 113.020 7.305 2285257 M92N-HN 121.175 7.639 8434697 M93N-HN 117.366 7.698 6564658 M97N-HN 118.858 7.710 7363123 K98N-HN 120.164 7.786 6448718 D99N-HN 122.526 8.356 6008515 T100N-HN 114.345 8.204 7158520 D101N-HN 122.473 8.555 7378563 S102N-HN 116.008 8.382 5155538 E103N-HN 124.326 8.894 3695631 E104N-HN 118.911 8.474 8845557 E105N-HN 117.661 7.879 8453916 I106N-HN 122.223 8.357 7492538 A109N-HN 120.919 8.006 16698459 F110N-HN 118.720 8.570 6600724 R111N-HN 116.394 7.810 5481517 V112N-HN 117.984 7.371 7828176 F113N-HN 113.276 6.909 5670688 D114N-HN 116.646 7.824 6518086 K115N-HN 125.785 7.849 7680318 D116N-HN 114.190 8.170 10056033 G117N-HN 109.191 7.786 7196924 N118N-HN 119.621 8.380 9332736 G119N-HN 112.726 10.662 5283125 Y120N-HN 116.345 7.697 8601043 I121N-HN 126.988 10.098 4852723 S122N-HN 123.867 8.973 5046175 A123N-HN 123.310 9.330 8938148 A124N-HN 118.621 8.286 12346105 E125N-HN 120.555 7.979 8451761 L126N-HN 121.310 8.454 6863062 M130N-HN 117.565 8.349 4613802 T131N-HN 115.275 8.411 5676254 N132N-HN 121.722 7.809 5951599 G134N-HN 105.821 7.649 6102451 E135N-HN 120.136 7.963 9356071 K136N-HN 123.987 8.693 8895224 L137N-HN 124.479 7.874 10334393 T138N-HN 114.656 9.253 7049805 D139N-HN 121.168 8.920 10762444 E140N-HN 119.320 8.668 11278948 E141N-HN 120.687 7.728 8476349 V142N-HN 120.714 8.079 16651600 D143N-HN 119.383 7.934 10740695 E144N-HN 119.721 8.022 11658416 M145N-HN 119.958 7.844 6271107 R147N-HN 117.808 8.124 8006317 E148N-HN 117.037 7.896 6980023 A149N-HN 117.926 7.283 6774927 D150N-HN 118.093 7.971 11335350 I151N-HN 127.919 8.205 6857962 D152N-HN 116.710 8.390 9102378 G153N-HN 108.818 7.683 12789785 D154N-HN 120.905 8.384 10133864 G155N-HN 112.755 10.239 5491134 Q156N-HN 115.398 7.995 11982276 V157N-HN 125.419 9.138 7710899 N158N-HN 129.240 9.593 6020914 Y159N-HN 118.768 8.650 5947471 E160N-HN 118.798 8.108 12142587 E161N-HN 120.020 8.835 6643244 F162N-HN 124.750 8.625 5602607 M166N-HN 113.869 7.473 5463118 T167N-HN 110.667 7.746 10235807 A168N-HN 126.863 7.752 15187114 K169N-HN 121.824 8.482 45050756 G170N-HN 109.926 8.436 20136986 G171N-HN 109.110 8.408 30224802 T172N-HN 112.914 8.210 39000284 D173N-HN 122.224 8.468 35073368 D174N-HN 120.210 8.212 43349992 D175N-HN 120.462 8.210 42410576 D176N-HN 120.614 8.259 52491056 K177N-HN 120.437 8.098 37322256 L178N-HN 120.719 8.063 28591796 L179N-HN 120.993 8.018 17608596 G180N-HN 108.410 8.213 11627173 D181N-HN 120.679 8.224 22725676 K185N-HN 121.274 8.247 11748873 S186N-HN 116.393 8.165 8094715 K187N-HN 122.642 8.260 11235243 E188N-HN 120.516 8.292 20320860 K189N-HN 120.672 8.119 13981936 I190N-HN 121.398 8.103 11360622 G191N-HN 110.875 8.542 5371694 K192N-HN 120.092 8.072 10685438 R211N-HN 121.986 8.542 20307500 T212N-HN 116.253 8.307 27683692 E213N-HN 124.008 8.507 42540404 S214N-HN 122.606 8.024 91274976 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . folded 36 ppm . . . . . . 53875 1 2 . . H 1 HN . 'not observed' 15.62 ppm . . . . . . 53875 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 53875 1 stop_ save_