data_51445 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51445 _Entry.Title ; Chemical shift assignments for alanine and valine methyls of Robo1-Ig1-2-LnLoop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-16 _Entry.Accession_date 2022-05-16 _Entry.Last_release_date 2022-05-16 _Entry.Original_release_date 2022-05-16 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shifts are assigned using ASSIGN_SLP software and the following data types: 13Cshift, 1Hshift, PRE, PCS, NOE' _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 Robert Williams . V. . . 51445 2 Chin Huang . . . . 51445 3 Kelley Moremen . W. . . 51445 4 I. Amster . J. . . 51445 5 James Prestegard . H. . . 51445 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51445 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 51445 '1H chemical shifts' 87 51445 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-10-10 2022-05-15 update BMRB 'update entry citation' 51445 1 . . 2022-06-14 2022-05-15 original author 'original release' 51445 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51445 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36042257 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR analysis suggests the terminal domains of Robo1 remain extended but are rigidified in the presence of heparan sulfate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific Reports' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 14769 _Citation.Page_last 14769 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Robert Williams . V. . . 51445 1 2 Chin Huang . . . . 51445 1 3 Kelley Moremen . W. . . 51445 1 4 I. Amster . J. . . 51445 1 5 James Prestegard . H. . . 51445 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Glycoprotein, NMR, ligand interaction, heparan sulfate' 51445 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51445 _Assembly.ID 1 _Assembly.Name Robo1-Ig1-2-LnLoop _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 24000 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Robo1-Ig1-2-LnLoop 1 $entity_1 . . yes native no no . . . 51445 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 32 32 SG . 1 . 1 CYS 90 90 SG . . . 89 CYS SG . . . 147 CYS SG 51445 1 2 disulfide single . 1 . 1 CYS 134 134 SG . 1 . 1 CYS 197 197 SG . . . 191 CYS SG . . . 254 CYS SG 51445 1 3 disulfide single . 1 . 1 CYS 165 165 SG . 1 . 1 CYS 180 180 SG . . . 222 CYS SG . . . 237 CYS SG 51445 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51445 _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 ; GSRLRQEDFPPRIVEHPSDL IVSKGEPATLNCKAEGRPTP TIEWYKGGERVETDKDDPRS HRMLLPSGSLFFLRIVHGRK SRPDEGVYVCVARNYLGEAV SHNASLEVAILRDDFRQNPS DVMVAVGEPAVMECQPPRGH PEPTISWKKDGSPLDDKDER ITIRCADTNNDGAYEGDELC KLMITYTRKSDAGKYVCVGT NMVGERESEVAELTVLERPS FV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 58-279 _Entity.Polymer_author_seq_details ; Numbering is consistent with uniprot Q9YN67 from 58-221. Then a 16 residue lanthanide binding tag replaces residues 222 and 223, resulting in the following sequence numbers differing from Q9YN67 by +14. ; _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 222 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Binds glycosaminoglycans.' 51445 1 'Cell-surface signalling molecule.' 51445 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 58 GLY . 51445 1 2 59 SER . 51445 1 3 60 ARG . 51445 1 4 61 LEU . 51445 1 5 62 ARG . 51445 1 6 63 GLN . 51445 1 7 64 GLU . 51445 1 8 65 ASP . 51445 1 9 66 PHE . 51445 1 10 67 PRO . 51445 1 11 68 PRO . 51445 1 12 69 ARG . 51445 1 13 70 ILE . 51445 1 14 71 VAL . 51445 1 15 72 GLU . 51445 1 16 73 HIS . 51445 1 17 74 PRO . 51445 1 18 75 SER . 51445 1 19 76 ASP . 51445 1 20 77 LEU . 51445 1 21 78 ILE . 51445 1 22 79 VAL . 51445 1 23 80 SER . 51445 1 24 81 LYS . 51445 1 25 82 GLY . 51445 1 26 83 GLU . 51445 1 27 84 PRO . 51445 1 28 85 ALA . 51445 1 29 86 THR . 51445 1 30 87 LEU . 51445 1 31 88 ASN . 51445 1 32 89 CYS . 51445 1 33 90 LYS . 51445 1 34 91 ALA . 51445 1 35 92 GLU . 51445 1 36 93 GLY . 51445 1 37 94 ARG . 51445 1 38 95 PRO . 51445 1 39 96 THR . 51445 1 40 97 PRO . 51445 1 41 98 THR . 51445 1 42 99 ILE . 51445 1 43 100 GLU . 51445 1 44 101 TRP . 51445 1 45 102 TYR . 51445 1 46 103 LYS . 51445 1 47 104 GLY . 51445 1 48 105 GLY . 51445 1 49 106 GLU . 51445 1 50 107 ARG . 51445 1 51 108 VAL . 51445 1 52 109 GLU . 51445 1 53 110 THR . 51445 1 54 111 ASP . 51445 1 55 112 LYS . 51445 1 56 113 ASP . 51445 1 57 114 ASP . 51445 1 58 115 PRO . 51445 1 59 116 ARG . 51445 1 60 117 SER . 51445 1 61 118 HIS . 51445 1 62 119 ARG . 51445 1 63 120 MET . 51445 1 64 121 LEU . 51445 1 65 122 LEU . 51445 1 66 123 PRO . 51445 1 67 124 SER . 51445 1 68 125 GLY . 51445 1 69 126 SER . 51445 1 70 127 LEU . 51445 1 71 128 PHE . 51445 1 72 129 PHE . 51445 1 73 130 LEU . 51445 1 74 131 ARG . 51445 1 75 132 ILE . 51445 1 76 133 VAL . 51445 1 77 134 HIS . 51445 1 78 135 GLY . 51445 1 79 136 ARG . 51445 1 80 137 LYS . 51445 1 81 138 SER . 51445 1 82 139 ARG . 51445 1 83 140 PRO . 51445 1 84 141 ASP . 51445 1 85 142 GLU . 51445 1 86 143 GLY . 51445 1 87 144 VAL . 51445 1 88 145 TYR . 51445 1 89 146 VAL . 51445 1 90 147 CYS . 51445 1 91 148 VAL . 51445 1 92 149 ALA . 51445 1 93 150 ARG . 51445 1 94 151 ASN . 51445 1 95 152 TYR . 51445 1 96 153 LEU . 51445 1 97 154 GLY . 51445 1 98 155 GLU . 51445 1 99 156 ALA . 51445 1 100 157 VAL . 51445 1 101 158 SER . 51445 1 102 159 HIS . 51445 1 103 160 ASN . 51445 1 104 161 ALA . 51445 1 105 162 SER . 51445 1 106 163 LEU . 51445 1 107 164 GLU . 51445 1 108 165 VAL . 51445 1 109 166 ALA . 51445 1 110 167 ILE . 51445 1 111 168 LEU . 51445 1 112 169 ARG . 51445 1 113 170 ASP . 51445 1 114 171 ASP . 51445 1 115 172 PHE . 51445 1 116 173 ARG . 51445 1 117 174 GLN . 51445 1 118 175 ASN . 51445 1 119 176 PRO . 51445 1 120 177 SER . 51445 1 121 178 ASP . 51445 1 122 179 VAL . 51445 1 123 180 MET . 51445 1 124 181 VAL . 51445 1 125 182 ALA . 51445 1 126 183 VAL . 51445 1 127 184 GLY . 51445 1 128 185 GLU . 51445 1 129 186 PRO . 51445 1 130 187 ALA . 51445 1 131 188 VAL . 51445 1 132 189 MET . 51445 1 133 190 GLU . 51445 1 134 191 CYS . 51445 1 135 192 GLN . 51445 1 136 193 PRO . 51445 1 137 194 PRO . 51445 1 138 195 ARG . 51445 1 139 196 GLY . 51445 1 140 197 HIS . 51445 1 141 198 PRO . 51445 1 142 199 GLU . 51445 1 143 200 PRO . 51445 1 144 201 THR . 51445 1 145 202 ILE . 51445 1 146 203 SER . 51445 1 147 204 TRP . 51445 1 148 205 LYS . 51445 1 149 206 LYS . 51445 1 150 207 ASP . 51445 1 151 208 GLY . 51445 1 152 209 SER . 51445 1 153 210 PRO . 51445 1 154 211 LEU . 51445 1 155 212 ASP . 51445 1 156 213 ASP . 51445 1 157 214 LYS . 51445 1 158 215 ASP . 51445 1 159 216 GLU . 51445 1 160 217 ARG . 51445 1 161 218 ILE . 51445 1 162 219 THR . 51445 1 163 220 ILE . 51445 1 164 221 ARG . 51445 1 165 222 CYS . 51445 1 166 223 ALA . 51445 1 167 224 ASP . 51445 1 168 225 THR . 51445 1 169 226 ASN . 51445 1 170 227 ASN . 51445 1 171 228 ASP . 51445 1 172 229 GLY . 51445 1 173 230 ALA . 51445 1 174 231 TYR . 51445 1 175 232 GLU . 51445 1 176 233 GLY . 51445 1 177 234 ASP . 51445 1 178 235 GLU . 51445 1 179 236 LEU . 51445 1 180 237 CYS . 51445 1 181 238 LYS . 51445 1 182 239 LEU . 51445 1 183 240 MET . 51445 1 184 241 ILE . 51445 1 185 242 THR . 51445 1 186 243 TYR . 51445 1 187 244 THR . 51445 1 188 245 ARG . 51445 1 189 246 LYS . 51445 1 190 247 SER . 51445 1 191 248 ASP . 51445 1 192 249 ALA . 51445 1 193 250 GLY . 51445 1 194 251 LYS . 51445 1 195 252 TYR . 51445 1 196 253 VAL . 51445 1 197 254 CYS . 51445 1 198 255 VAL . 51445 1 199 256 GLY . 51445 1 200 257 THR . 51445 1 201 258 ASN . 51445 1 202 259 MET . 51445 1 203 260 VAL . 51445 1 204 261 GLY . 51445 1 205 262 GLU . 51445 1 206 263 ARG . 51445 1 207 264 GLU . 51445 1 208 265 SER . 51445 1 209 266 GLU . 51445 1 210 267 VAL . 51445 1 211 268 ALA . 51445 1 212 269 GLU . 51445 1 213 270 LEU . 51445 1 214 271 THR . 51445 1 215 272 VAL . 51445 1 216 273 LEU . 51445 1 217 274 GLU . 51445 1 218 275 ARG . 51445 1 219 276 PRO . 51445 1 220 277 SER . 51445 1 221 278 PHE . 51445 1 222 279 VAL . 51445 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51445 1 . SER 2 2 51445 1 . ARG 3 3 51445 1 . LEU 4 4 51445 1 . ARG 5 5 51445 1 . GLN 6 6 51445 1 . GLU 7 7 51445 1 . ASP 8 8 51445 1 . PHE 9 9 51445 1 . PRO 10 10 51445 1 . PRO 11 11 51445 1 . ARG 12 12 51445 1 . ILE 13 13 51445 1 . VAL 14 14 51445 1 . GLU 15 15 51445 1 . HIS 16 16 51445 1 . PRO 17 17 51445 1 . SER 18 18 51445 1 . ASP 19 19 51445 1 . LEU 20 20 51445 1 . ILE 21 21 51445 1 . VAL 22 22 51445 1 . SER 23 23 51445 1 . LYS 24 24 51445 1 . GLY 25 25 51445 1 . GLU 26 26 51445 1 . PRO 27 27 51445 1 . ALA 28 28 51445 1 . THR 29 29 51445 1 . LEU 30 30 51445 1 . ASN 31 31 51445 1 . CYS 32 32 51445 1 . LYS 33 33 51445 1 . ALA 34 34 51445 1 . GLU 35 35 51445 1 . GLY 36 36 51445 1 . ARG 37 37 51445 1 . PRO 38 38 51445 1 . THR 39 39 51445 1 . PRO 40 40 51445 1 . THR 41 41 51445 1 . ILE 42 42 51445 1 . GLU 43 43 51445 1 . TRP 44 44 51445 1 . TYR 45 45 51445 1 . LYS 46 46 51445 1 . GLY 47 47 51445 1 . GLY 48 48 51445 1 . GLU 49 49 51445 1 . ARG 50 50 51445 1 . VAL 51 51 51445 1 . GLU 52 52 51445 1 . THR 53 53 51445 1 . ASP 54 54 51445 1 . LYS 55 55 51445 1 . ASP 56 56 51445 1 . ASP 57 57 51445 1 . PRO 58 58 51445 1 . ARG 59 59 51445 1 . SER 60 60 51445 1 . HIS 61 61 51445 1 . ARG 62 62 51445 1 . MET 63 63 51445 1 . LEU 64 64 51445 1 . LEU 65 65 51445 1 . PRO 66 66 51445 1 . SER 67 67 51445 1 . GLY 68 68 51445 1 . SER 69 69 51445 1 . LEU 70 70 51445 1 . PHE 71 71 51445 1 . PHE 72 72 51445 1 . LEU 73 73 51445 1 . ARG 74 74 51445 1 . ILE 75 75 51445 1 . VAL 76 76 51445 1 . HIS 77 77 51445 1 . GLY 78 78 51445 1 . ARG 79 79 51445 1 . LYS 80 80 51445 1 . SER 81 81 51445 1 . ARG 82 82 51445 1 . PRO 83 83 51445 1 . ASP 84 84 51445 1 . GLU 85 85 51445 1 . GLY 86 86 51445 1 . VAL 87 87 51445 1 . TYR 88 88 51445 1 . VAL 89 89 51445 1 . CYS 90 90 51445 1 . VAL 91 91 51445 1 . ALA 92 92 51445 1 . ARG 93 93 51445 1 . ASN 94 94 51445 1 . TYR 95 95 51445 1 . LEU 96 96 51445 1 . GLY 97 97 51445 1 . GLU 98 98 51445 1 . ALA 99 99 51445 1 . VAL 100 100 51445 1 . SER 101 101 51445 1 . HIS 102 102 51445 1 . ASN 103 103 51445 1 . ALA 104 104 51445 1 . SER 105 105 51445 1 . LEU 106 106 51445 1 . GLU 107 107 51445 1 . VAL 108 108 51445 1 . ALA 109 109 51445 1 . ILE 110 110 51445 1 . LEU 111 111 51445 1 . ARG 112 112 51445 1 . ASP 113 113 51445 1 . ASP 114 114 51445 1 . PHE 115 115 51445 1 . ARG 116 116 51445 1 . GLN 117 117 51445 1 . ASN 118 118 51445 1 . PRO 119 119 51445 1 . SER 120 120 51445 1 . ASP 121 121 51445 1 . VAL 122 122 51445 1 . MET 123 123 51445 1 . VAL 124 124 51445 1 . ALA 125 125 51445 1 . VAL 126 126 51445 1 . GLY 127 127 51445 1 . GLU 128 128 51445 1 . PRO 129 129 51445 1 . ALA 130 130 51445 1 . VAL 131 131 51445 1 . MET 132 132 51445 1 . GLU 133 133 51445 1 . CYS 134 134 51445 1 . GLN 135 135 51445 1 . PRO 136 136 51445 1 . PRO 137 137 51445 1 . ARG 138 138 51445 1 . GLY 139 139 51445 1 . HIS 140 140 51445 1 . PRO 141 141 51445 1 . GLU 142 142 51445 1 . PRO 143 143 51445 1 . THR 144 144 51445 1 . ILE 145 145 51445 1 . SER 146 146 51445 1 . TRP 147 147 51445 1 . LYS 148 148 51445 1 . LYS 149 149 51445 1 . ASP 150 150 51445 1 . GLY 151 151 51445 1 . SER 152 152 51445 1 . PRO 153 153 51445 1 . LEU 154 154 51445 1 . ASP 155 155 51445 1 . ASP 156 156 51445 1 . LYS 157 157 51445 1 . ASP 158 158 51445 1 . GLU 159 159 51445 1 . ARG 160 160 51445 1 . ILE 161 161 51445 1 . THR 162 162 51445 1 . ILE 163 163 51445 1 . ARG 164 164 51445 1 . CYS 165 165 51445 1 . ALA 166 166 51445 1 . ASP 167 167 51445 1 . THR 168 168 51445 1 . ASN 169 169 51445 1 . ASN 170 170 51445 1 . ASP 171 171 51445 1 . GLY 172 172 51445 1 . ALA 173 173 51445 1 . TYR 174 174 51445 1 . GLU 175 175 51445 1 . GLY 176 176 51445 1 . ASP 177 177 51445 1 . GLU 178 178 51445 1 . LEU 179 179 51445 1 . CYS 180 180 51445 1 . LYS 181 181 51445 1 . LEU 182 182 51445 1 . MET 183 183 51445 1 . ILE 184 184 51445 1 . THR 185 185 51445 1 . TYR 186 186 51445 1 . THR 187 187 51445 1 . ARG 188 188 51445 1 . LYS 189 189 51445 1 . SER 190 190 51445 1 . ASP 191 191 51445 1 . ALA 192 192 51445 1 . GLY 193 193 51445 1 . LYS 194 194 51445 1 . TYR 195 195 51445 1 . VAL 196 196 51445 1 . CYS 197 197 51445 1 . VAL 198 198 51445 1 . GLY 199 199 51445 1 . THR 200 200 51445 1 . ASN 201 201 51445 1 . MET 202 202 51445 1 . VAL 203 203 51445 1 . GLY 204 204 51445 1 . GLU 205 205 51445 1 . ARG 206 206 51445 1 . GLU 207 207 51445 1 . SER 208 208 51445 1 . GLU 209 209 51445 1 . VAL 210 210 51445 1 . ALA 211 211 51445 1 . GLU 212 212 51445 1 . LEU 213 213 51445 1 . THR 214 214 51445 1 . VAL 215 215 51445 1 . LEU 216 216 51445 1 . GLU 217 217 51445 1 . ARG 218 218 51445 1 . PRO 219 219 51445 1 . SER 220 220 51445 1 . PHE 221 221 51445 1 . VAL 222 222 51445 1 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 51445 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51445 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 51445 _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' 'mammalian HEK' . . . mammalian HEK 'HEK293S (GnT1-, MGAT1 knockout)' . . DNA . . pGEn2 . . . 51445 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51445 _Sample.ID 1 _Sample.Name '13C-methyl-valine, 13C-methyl-alanine' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'of 25 mM Tris, 100 mM NaCl, pH 7.4, 0.02% NaN3, 10 uM DSS, 90/10% H2O/D2O at a final protein concentration of 300 uM.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Robo1-Ig1-2-LnLoop '[U-13C; 49% HB-Ala; 99% HG-Val]' . . 1 $entity_1 . . 300 . . uM . . . . 51445 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51445 1 3 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 51445 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51445 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 51445 _Sample_condition_list.ID 1 _Sample_condition_list.Name physiological _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 51445 1 pH 7.4 . pH 51445 1 pressure 1 . atm 51445 1 temperature 298 . K 51445 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51445 _Software.ID 1 _Software.Type . _Software.Name ASSIGN_SLPGUI _Software.Version 2.4.6 _Software.DOI . _Software.Details 'specialized software for assignment of resonances in sparsely labeled samples' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51445 1 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 51445 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'CCRC 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51445 _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 13C-detected HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51445 1 2 '3D 13C-detected NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51445 1 3 '2D 13C-detected TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51445 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 51445 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Robo1-Ig1-2_ValAla_methy-shifts _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 carbons' . . . . ppm 0.0 internal direct 1 . . . . . 51445 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 51445 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 51445 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Robo1-Ig1-2-LnLoop _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 13C-detected HSQC' . . . 51445 1 2 '3D 13C-detected NOESY' . . . 51445 1 3 '2D 13C-detected TOCSY' . . . 51445 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 . . 51445 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 14 14 VAL HG11 H 1 0.86 . . 2 . . . . . 71 VAL HG1 . 51445 1 2 . 1 . 1 14 14 VAL HG12 H 1 0.86 . . 2 . . . . . 71 VAL HG1 . 51445 1 3 . 1 . 1 14 14 VAL HG13 H 1 0.86 . . 2 . . . . . 71 VAL HG1 . 51445 1 4 . 1 . 1 14 14 VAL HG21 H 1 0.736 . . 2 . . . . . 71 VAL HG2 . 51445 1 5 . 1 . 1 14 14 VAL HG22 H 1 0.736 . . 2 . . . . . 71 VAL HG2 . 51445 1 6 . 1 . 1 14 14 VAL HG23 H 1 0.736 . . 2 . . . . . 71 VAL HG2 . 51445 1 7 . 1 . 1 14 14 VAL CG1 C 13 21.406 . . 2 . . . . . 71 VAL CG1 . 51445 1 8 . 1 . 1 14 14 VAL CG2 C 13 19.938 . . 2 . . . . . 71 VAL CG2 . 51445 1 9 . 1 . 1 22 22 VAL HG11 H 1 0.7 . . 5 . . . . . 79 VAL HG1 . 51445 1 10 . 1 . 1 22 22 VAL HG12 H 1 0.7 . . 5 . . . . . 79 VAL HG1 . 51445 1 11 . 1 . 1 22 22 VAL HG13 H 1 0.7 . . 5 . . . . . 79 VAL HG1 . 51445 1 12 . 1 . 1 22 22 VAL HG21 H 1 0.952 . . 5 . . . . . 79 VAL HG2 . 51445 1 13 . 1 . 1 22 22 VAL HG22 H 1 0.952 . . 5 . . . . . 79 VAL HG2 . 51445 1 14 . 1 . 1 22 22 VAL HG23 H 1 0.952 . . 5 . . . . . 79 VAL HG2 . 51445 1 15 . 1 . 1 22 22 VAL CG1 C 13 20.315 . . 5 . . . . . 79 VAL CG1 . 51445 1 16 . 1 . 1 22 22 VAL CG2 C 13 21.306 . . 5 . . . . . 79 VAL CG2 . 51445 1 17 . 1 . 1 28 28 ALA HB1 H 1 1.07 . . 5 . . . . . 85 ALA HB . 51445 1 18 . 1 . 1 28 28 ALA HB2 H 1 1.07 . . 5 . . . . . 85 ALA HB . 51445 1 19 . 1 . 1 28 28 ALA HB3 H 1 1.07 . . 5 . . . . . 85 ALA HB . 51445 1 20 . 1 . 1 28 28 ALA CB C 13 23.648 . . 5 . . . . . 85 ALA CB . 51445 1 21 . 1 . 1 34 34 ALA HB1 H 1 1.061 . . 1 . . . . . 91 ALA HB . 51445 1 22 . 1 . 1 34 34 ALA HB2 H 1 1.061 . . 1 . . . . . 91 ALA HB . 51445 1 23 . 1 . 1 34 34 ALA HB3 H 1 1.061 . . 1 . . . . . 91 ALA HB . 51445 1 24 . 1 . 1 34 34 ALA CB C 13 24.262 . . 1 . . . . . 91 ALA CB . 51445 1 25 . 1 . 1 76 76 VAL HG11 H 1 0.762 . . 1 . . . . . 133 VAL HG1 . 51445 1 26 . 1 . 1 76 76 VAL HG12 H 1 0.762 . . 1 . . . . . 133 VAL HG1 . 51445 1 27 . 1 . 1 76 76 VAL HG13 H 1 0.762 . . 1 . . . . . 133 VAL HG1 . 51445 1 28 . 1 . 1 76 76 VAL HG21 H 1 0.493 . . 1 . . . . . 133 VAL HG2 . 51445 1 29 . 1 . 1 76 76 VAL HG22 H 1 0.493 . . 1 . . . . . 133 VAL HG2 . 51445 1 30 . 1 . 1 76 76 VAL HG23 H 1 0.493 . . 1 . . . . . 133 VAL HG2 . 51445 1 31 . 1 . 1 76 76 VAL CG1 C 13 21.261 . . 1 . . . . . 133 VAL CG1 . 51445 1 32 . 1 . 1 76 76 VAL CG2 C 13 20.492 . . 1 . . . . . 133 VAL CG2 . 51445 1 33 . 1 . 1 87 87 VAL HG11 H 1 0.784 . . 2 . . . . . 144 VAL HG1 . 51445 1 34 . 1 . 1 87 87 VAL HG12 H 1 0.784 . . 2 . . . . . 144 VAL HG1 . 51445 1 35 . 1 . 1 87 87 VAL HG13 H 1 0.784 . . 2 . . . . . 144 VAL HG1 . 51445 1 36 . 1 . 1 87 87 VAL HG21 H 1 0.841 . . 2 . . . . . 144 VAL HG2 . 51445 1 37 . 1 . 1 87 87 VAL HG22 H 1 0.841 . . 2 . . . . . 144 VAL HG2 . 51445 1 38 . 1 . 1 87 87 VAL HG23 H 1 0.841 . . 2 . . . . . 144 VAL HG2 . 51445 1 39 . 1 . 1 87 87 VAL CG1 C 13 21.837 . . 2 . . . . . 144 VAL CG1 . 51445 1 40 . 1 . 1 87 87 VAL CG2 C 13 21.678 . . 2 . . . . . 144 VAL CG2 . 51445 1 41 . 1 . 1 89 89 VAL HG11 H 1 0.762 . . 5 . . . . . 146 VAL HG1 . 51445 1 42 . 1 . 1 89 89 VAL HG12 H 1 0.762 . . 5 . . . . . 146 VAL HG1 . 51445 1 43 . 1 . 1 89 89 VAL HG13 H 1 0.762 . . 5 . . . . . 146 VAL HG1 . 51445 1 44 . 1 . 1 89 89 VAL HG21 H 1 0.493 . . 5 . . . . . 146 VAL HG2 . 51445 1 45 . 1 . 1 89 89 VAL HG22 H 1 0.493 . . 5 . . . . . 146 VAL HG2 . 51445 1 46 . 1 . 1 89 89 VAL HG23 H 1 0.493 . . 5 . . . . . 146 VAL HG2 . 51445 1 47 . 1 . 1 89 89 VAL CG1 C 13 21.261 . . 5 . . . . . 146 VAL CG1 . 51445 1 48 . 1 . 1 89 89 VAL CG2 C 13 20.492 . . 5 . . . . . 146 VAL CG2 . 51445 1 49 . 1 . 1 91 91 VAL HG11 H 1 0.737 . . 2 . . . . . 148 VAL HG1 . 51445 1 50 . 1 . 1 91 91 VAL HG12 H 1 0.737 . . 2 . . . . . 148 VAL HG1 . 51445 1 51 . 1 . 1 91 91 VAL HG13 H 1 0.737 . . 2 . . . . . 148 VAL HG1 . 51445 1 52 . 1 . 1 91 91 VAL HG21 H 1 0.805 . . 2 . . . . . 148 VAL HG2 . 51445 1 53 . 1 . 1 91 91 VAL HG22 H 1 0.805 . . 2 . . . . . 148 VAL HG2 . 51445 1 54 . 1 . 1 91 91 VAL HG23 H 1 0.805 . . 2 . . . . . 148 VAL HG2 . 51445 1 55 . 1 . 1 91 91 VAL CG1 C 13 20.823 . . 2 . . . . . 148 VAL CG1 . 51445 1 56 . 1 . 1 91 91 VAL CG2 C 13 22.556 . . 2 . . . . . 148 VAL CG2 . 51445 1 57 . 1 . 1 99 99 ALA HB1 H 1 0.895 . . 1 . . . . . 156 ALA HB . 51445 1 58 . 1 . 1 99 99 ALA HB2 H 1 0.895 . . 1 . . . . . 156 ALA HB . 51445 1 59 . 1 . 1 99 99 ALA HB3 H 1 0.895 . . 1 . . . . . 156 ALA HB . 51445 1 60 . 1 . 1 99 99 ALA CB C 13 22.991 . . 1 . . . . . 156 ALA CB . 51445 1 61 . 1 . 1 100 100 VAL HG11 H 1 0.7 . . 5 . . . . . 157 VAL HG1 . 51445 1 62 . 1 . 1 100 100 VAL HG12 H 1 0.7 . . 5 . . . . . 157 VAL HG1 . 51445 1 63 . 1 . 1 100 100 VAL HG13 H 1 0.7 . . 5 . . . . . 157 VAL HG1 . 51445 1 64 . 1 . 1 100 100 VAL HG21 H 1 0.952 . . 5 . . . . . 157 VAL HG2 . 51445 1 65 . 1 . 1 100 100 VAL HG22 H 1 0.952 . . 5 . . . . . 157 VAL HG2 . 51445 1 66 . 1 . 1 100 100 VAL HG23 H 1 0.952 . . 5 . . . . . 157 VAL HG2 . 51445 1 67 . 1 . 1 100 100 VAL CG1 C 13 20.315 . . 5 . . . . . 157 VAL CG1 . 51445 1 68 . 1 . 1 100 100 VAL CG2 C 13 21.306 . . 5 . . . . . 157 VAL CG2 . 51445 1 69 . 1 . 1 104 104 ALA HB1 H 1 1.476 . . 1 . . . . . 161 ALA HB . 51445 1 70 . 1 . 1 104 104 ALA HB2 H 1 1.476 . . 1 . . . . . 161 ALA HB . 51445 1 71 . 1 . 1 104 104 ALA HB3 H 1 1.476 . . 1 . . . . . 161 ALA HB . 51445 1 72 . 1 . 1 104 104 ALA CB C 13 20.656 . . 1 . . . . . 161 ALA CB . 51445 1 73 . 1 . 1 108 108 VAL HG11 H 1 0.494 . . 2 . . . . . 165 VAL HG1 . 51445 1 74 . 1 . 1 108 108 VAL HG12 H 1 0.494 . . 2 . . . . . 165 VAL HG1 . 51445 1 75 . 1 . 1 108 108 VAL HG13 H 1 0.494 . . 2 . . . . . 165 VAL HG1 . 51445 1 76 . 1 . 1 108 108 VAL HG21 H 1 0.585 . . 2 . . . . . 165 VAL HG2 . 51445 1 77 . 1 . 1 108 108 VAL HG22 H 1 0.585 . . 2 . . . . . 165 VAL HG2 . 51445 1 78 . 1 . 1 108 108 VAL HG23 H 1 0.585 . . 2 . . . . . 165 VAL HG2 . 51445 1 79 . 1 . 1 108 108 VAL CG1 C 13 21.907 . . 2 . . . . . 165 VAL CG1 . 51445 1 80 . 1 . 1 108 108 VAL CG2 C 13 21.1 . . 2 . . . . . 165 VAL CG2 . 51445 1 81 . 1 . 1 109 109 ALA HB1 H 1 1.214 . . 1 . . . . . 166 ALA HB . 51445 1 82 . 1 . 1 109 109 ALA HB2 H 1 1.214 . . 1 . . . . . 166 ALA HB . 51445 1 83 . 1 . 1 109 109 ALA HB3 H 1 1.214 . . 1 . . . . . 166 ALA HB . 51445 1 84 . 1 . 1 109 109 ALA CB C 13 22.529 . . 1 . . . . . 166 ALA CB . 51445 1 85 . 1 . 1 125 125 ALA HB1 H 1 1.264 . . 1 . . . . . 182 ALA HB . 51445 1 86 . 1 . 1 125 125 ALA HB2 H 1 1.264 . . 1 . . . . . 182 ALA HB . 51445 1 87 . 1 . 1 125 125 ALA HB3 H 1 1.264 . . 1 . . . . . 182 ALA HB . 51445 1 88 . 1 . 1 125 125 ALA CB C 13 20.141 . . 1 . . . . . 182 ALA CB . 51445 1 89 . 1 . 1 166 166 ALA HB1 H 1 1.388 . . 5 . . . . . 223 ALA HB . 51445 1 90 . 1 . 1 166 166 ALA HB2 H 1 1.388 . . 5 . . . . . 223 ALA HB . 51445 1 91 . 1 . 1 166 166 ALA HB3 H 1 1.388 . . 5 . . . . . 223 ALA HB . 51445 1 92 . 1 . 1 166 166 ALA CB C 13 19.45 . . 5 . . . . . 223 ALA CB . 51445 1 93 . 1 . 1 173 173 ALA HB1 H 1 1.326 . . 5 . . . . . 230 ALA HB . 51445 1 94 . 1 . 1 173 173 ALA HB2 H 1 1.326 . . 5 . . . . . 230 ALA HB . 51445 1 95 . 1 . 1 173 173 ALA HB3 H 1 1.326 . . 5 . . . . . 230 ALA HB . 51445 1 96 . 1 . 1 173 173 ALA CB C 13 19.515 . . 5 . . . . . 230 ALA CB . 51445 1 97 . 1 . 1 198 198 VAL HG11 H 1 0.759 . . 1 . . . . . 255 VAL HG1 . 51445 1 98 . 1 . 1 198 198 VAL HG12 H 1 0.759 . . 1 . . . . . 255 VAL HG1 . 51445 1 99 . 1 . 1 198 198 VAL HG13 H 1 0.759 . . 1 . . . . . 255 VAL HG1 . 51445 1 100 . 1 . 1 198 198 VAL HG21 H 1 0.748 . . 1 . . . . . 255 VAL HG2 . 51445 1 101 . 1 . 1 198 198 VAL HG22 H 1 0.748 . . 1 . . . . . 255 VAL HG2 . 51445 1 102 . 1 . 1 198 198 VAL HG23 H 1 0.748 . . 1 . . . . . 255 VAL HG2 . 51445 1 103 . 1 . 1 198 198 VAL CG1 C 13 21.62 . . 1 . . . . . 255 VAL CG1 . 51445 1 104 . 1 . 1 198 198 VAL CG2 C 13 21.153 . . 1 . . . . . 255 VAL CG2 . 51445 1 105 . 1 . 1 203 203 VAL HG11 H 1 0.732 . . 1 . . . . . 260 VAL HG1 . 51445 1 106 . 1 . 1 203 203 VAL HG12 H 1 0.732 . . 1 . . . . . 260 VAL HG1 . 51445 1 107 . 1 . 1 203 203 VAL HG13 H 1 0.732 . . 1 . . . . . 260 VAL HG1 . 51445 1 108 . 1 . 1 203 203 VAL HG21 H 1 0.918 . . 1 . . . . . 260 VAL HG2 . 51445 1 109 . 1 . 1 203 203 VAL HG22 H 1 0.918 . . 1 . . . . . 260 VAL HG2 . 51445 1 110 . 1 . 1 203 203 VAL HG23 H 1 0.918 . . 1 . . . . . 260 VAL HG2 . 51445 1 111 . 1 . 1 203 203 VAL CG1 C 13 22.741 . . 1 . . . . . 260 VAL CG1 . 51445 1 112 . 1 . 1 203 203 VAL CG2 C 13 21.852 . . 1 . . . . . 260 VAL CG2 . 51445 1 113 . 1 . 1 211 211 ALA HB1 H 1 1.65 . . 1 . . . . . 268 ALA HB . 51445 1 114 . 1 . 1 211 211 ALA HB2 H 1 1.65 . . 1 . . . . . 268 ALA HB . 51445 1 115 . 1 . 1 211 211 ALA HB3 H 1 1.65 . . 1 . . . . . 268 ALA HB . 51445 1 116 . 1 . 1 211 211 ALA CB C 13 19.768 . . 1 . . . . . 268 ALA CB . 51445 1 stop_ save_ ######################### # Other kinds of data # ######################### save_Other_kind_of_data_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode Other_kind_of_data_1 _Other_data_type_list.Entry_ID 51445 _Other_data_type_list.ID 1 _Other_data_type_list.Name ROBO1_PCS.str _Other_data_type_list.Definition 'pseudo contact shifts' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details . _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; _PCS.Comp_index_ID_1 _PCS.Comp_ID_1 _PCS.Resonance_Val_1 _PCS.Atom_ID_1 _PCS.Val _PCS.Ambiguity_code_1 71 VAL 0.86 HG1 0.081 2 71 VAL 21.406 CG1 0.075 2 71 VAL 0.736 HG2 0.076 2 71 VAL 19.938 CG2 0.077 2 79 VAL 0.7 HG1 0.129 5 79 VAL 20.315 CG1 0.12 5 79 VAL 0.952 HG2 N/A 5 79 VAL 21.306 CG2 N/A 5 85 ALA 1.07 HB 0.135 5 85 ALA 23.648 CB 0.125 5 91 ALA 1.061 HB 0.069 1 91 ALA 24.262 CB 0.057 1 NA VAL 1.057 HG1 0.085 5 NA VAL 23.265 CG1 0.077 5 NA VAL 0.917 HG2 N/A 5 NA VAL 21.398 CG2 N/A 5 133 VAL 0.762 HG1 N/A 1 133 VAL 21.261 CG1 N/A 1 133 VAL 0.493 HG2 0.079 1 133 VAL 20.492 CG2 0.095 1 144 VAL 0.784 HG1 0.136 2 144 VAL 21.837 CG1 0.142 2 144 VAL 0.841 HG2 0.153 2 144 VAL 21.678 CG2 0.143 2 146 VAL 0.762 HG1 N/A 5 146 VAL 21.261 CG1 N/A 5 146 VAL 0.493 HG2 0.079 5 146 VAL 20.492 CG2 0.095 5 148 VAL 0.737 HG1 0.045 2 148 VAL 20.823 CG1 0.042 2 148 VAL 0.805 HG2 0.061 2 148 VAL 22.556 CG2 0.046 2 NA ALA 1.061 HB 0.069 5 NA ALA 24.262 CB 0.057 5 156 ALA 0.895 HB 0.054 1 156 ALA 22.991 CB 0.043 1 157 VAL 0.7 HG1 0.129 5 157 VAL 20.315 CG1 0.12 5 157 VAL 0.952 HG2 N/A 5 157 VAL 21.306 CG2 N/A 5 161 ALA 1.476 HB 0.078 1 161 ALA 20.656 CB 0.188 1 165 VAL 0.494 HG1 N/A 2 165 VAL 21.907 CG1 N/A 2 165 VAL 0.585 HG2 N/A 2 165 VAL 21.1 CG2 N/A 2 166 ALA 1.214 HB 0.078 1 166 ALA 22.529 CB 0.188 1 NA VAL 0.727 HG1 -0.167 5 NA VAL 20.44 CG1 -0.157 5 NA VAL 0.631 HG2 -0.118 5 NA VAL 21.659 CG2 -0.133 5 NA VAL 0.74 HG1 -0.112 5 NA VAL 19.39 CG1 -0.121 5 NA VAL 0.936 HG2 -0.062 5 NA VAL 21.783 CG2 -0.059 5 182 ALA 1.264 HB -0.029 1 182 ALA 20.141 CB -0.022 1 NA VAL 1.043 HG1 -0.089 5 NA VAL 21.079 CG1 -0.09 5 NA VAL 1.005 HG2 -0.097 5 NA VAL 22.782 CG2 -0.104 5 NA ALA 1.214 HB N/A 5 NA ALA 22.529 CB N/A 5 NA VAL 0.845 HG1 N/A 5 NA VAL 21.802 CG1 N/A 5 NA VAL 0.822 HG2 N/A 5 NA VAL 21.291 CG2 N/A 5 223 ALA 1.388 HB N/A 5 223 ALA 19.45 CB N/A 5 230 ALA 1.326 HB N/A 5 230 ALA 19.515 CB N/A 5 NA ALA 1.066 HB -0.037 5 NA ALA 23.392 CB -0.034 5 NA VAL 0.8 HG1 0.202 5 NA VAL 22.414 CG1 0.208 5 NA VAL 0.801 HG2 N/A 5 NA VAL 22.058 CG2 N/A 5 255 VAL 0.759 HG1 0.17 1 255 VAL 21.62 CG1 0.21 1 255 VAL 0.748 HG2 N/A 1 255 VAL 21.153 CG2 N/A 1 260 VAL 0.732 HG1 N/A 1 260 VAL 22.741 CG1 N/A 1 260 VAL 0.918 HG2 N/A 1 260 VAL 21.852 CG2 N/A 1 NA VAL 0.958 HG1 -0.284 5 NA VAL 22.275 CG1 -0.24 5 NA VAL 0.881 HG2 N/A 5 NA VAL 22.067 CG2 N/A 5 268 ALA 1.65 HB -0.218 1 268 ALA 19.768 CB -0.211 1 NA VAL 0.912 HG1 -0.081 5 NA VAL 22.113 CG1 -0.065 5 NA VAL 1.064 HG2 -0.092 5 NA VAL 22.103 CG2 -0.088 5 NA VAL 0.904 HG1 0.006 5 NA VAL 21.61 CG1 -0.007 5 NA VAL 0.874 HG2 0.003 5 NA VAL 20.197 CG2 -0.011 5 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 13C-detected HSQC' 1 $sample_1 . 51445 1 stop_ save_ save_Other_kind_of_data_2 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode Other_kind_of_data_2 _Other_data_type_list.Entry_ID 51445 _Other_data_type_list.ID 2 _Other_data_type_list.Name ROBO1_NOE.str _Other_data_type_list.Definition 'standard NOESY- 1H-13C HSQC' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details ; The NOEs are not assigned. The columns are as follows: 1H assignment, HSQC peak residue number, HSQC peak residue type, HSQC 13C atom, HSQC 1H atom, shift in 1st 1H dimension, shift in 13C dimention, shift in HSQC 1H dimention, NOE intensity. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; _Homonucl_NOE.Auth_atom_ID_1 _Homonucl_NOE.Comp_index_ID_2 _Homonucl_NOE.Comp_ID_2 _Homonucl_NOE.Atom_ID_2 _Homonucl_NOE.Atom_ID_3 _Homonucl_SHIFT1.Val _Homonucl_SHIFT2.Val _Homonucl_SHIFT3.Val _Homonucl_NOE.Val NA 71 VAL CG1 HG1 0.091 21.381 0.844 38 NA 71 VAL CG1 HG1 1.071 21.357 0.841 38 NA 71 VAL CG1 HG1 1.407 21.371 0.832 27 NA 71 VAL CG1 HG1 1.609 21.377 0.839 76 NA 71 VAL CG1 HG1 1.965 21.379 0.84 116 NA 71 VAL CG1 HG1 2.228 21.378 0.84 76 NA 71 VAL CG1 HG1 3.134 21.377 0.836 23 NA 71 VAL CG1 HG1 4.284 21.394 0.841 83 NA 71 VAL CG1 HG1 5.331 21.37 0.84 20 NA 71 VAL CG1 HG1 8.726 21.374 0.833 19 HG1 71 VAL CG1 HG1 0.829 21.374 0.841 1431 NA 71 VAL CG2 HG2 0.878 19.92 0.714 147 NA 71 VAL CG2 HG2 1.067 19.925 0.715 31 NA 71 VAL CG2 HG2 1.367 19.926 0.713 44 NA 71 VAL CG2 HG2 1.64 19.924 0.714 126 NA 71 VAL CG2 HG2 1.961 19.923 0.714 103 NA 71 VAL CG2 HG2 2.231 19.918 0.714 79 NA 71 VAL CG2 HG2 2.966 19.924 0.715 21 NA 71 VAL CG2 HG2 3.125 19.958 0.712 12 NA 71 VAL CG2 HG2 3.994 19.925 0.713 31 NA 71 VAL CG2 HG2 4.271 19.925 0.714 92 NA 71 VAL CG2 HG2 4.537 19.922 0.713 25 NA 71 VAL CG2 HG2 4.806 19.914 0.715 28 NA 71 VAL CG2 HG2 5.287 19.918 0.714 36 NA 71 VAL CG2 HG2 6.243 19.947 0.719 8 NA 71 VAL CG2 HG2 7.01 19.935 0.71 7 NA 71 VAL CG2 HG2 7.567 19.927 0.714 40 NA 71 VAL CG2 HG2 7.456 19.958 0.714 11 NA 71 VAL CG2 HG2 8.336 19.912 0.714 17 NA 71 VAL CG2 HG2 8.732 19.925 0.714 56 NA 71 VAL CG2 HG2 9.231 19.927 0.717 16 NA 71 VAL CG2 HG2 0.093 19.931 0.714 31 HG2 71 VAL CG2 HG2 0.723 19.926 0.714 1124 NA 79 VAL CG2 HG2 0.176 20.308 0.677 49 NA 79 VAL CG2 HG2 0.01 20.307 0.678 19 NA 79 VAL CG2 HG2 1.497 20.307 0.677 27 NA 79 VAL CG2 HG2 2.036 20.309 0.677 33 NA 79 VAL CG2 HG2 3.818 20.315 0.675 9 NA 79 VAL CG2 HG2 4.59 20.31 0.678 42 NA 79 VAL CG2 HG2 5.067 20.305 0.675 16 NA 79 VAL CG2 HG2 8.358 20.297 0.681 16 NA 79 VAL CG2 HG2 8.519 20.306 0.677 18 HG2 79 VAL CG2 HG2 0.684 20.309 0.678 305 NA 79 VAL CG1 HG1 2.066 21.287 0.929 82 HG1 79 VAL CG1 HG1 0.916 21.272 0.924 4749 NA 91 ALA CB HB 0.635 24.235 1.036 14 NA 91 ALA CB HB 0.39 24.206 1.039 12 NA 91 ALA CB HB 1.345 24.229 1.042 14 NA 91 ALA CB HB 1.719 24.24 1.036 9 HB 91 ALA CB HB 1.037 24.239 1.04 42 NA 144 VAL CG1 HG1 1.513 21.809 0.763 46 NA 144 VAL CG1 HG1 2.021 21.813 0.762 45 NA 144 VAL CG1 HG1 0.182 21.824 0.763 42 NA 144 VAL CG1 HG1 4.597 21.83 0.763 40 HG1 144 VAL CG1 HG1 0.757 21.81 0.762 308 NA 144 VAL CG2 HG2 9.269 21.652 0.82 10 NA 144 VAL CG2 HG2 2.767 21.666 0.821 14 NA 144 VAL CG2 HG2 5.337 21.691 0.818 12 NA 144 VAL CG2 HG2 4.817 21.689 0.818 24 NA 144 VAL CG2 HG2 8.918 21.666 0.82 10 NA 144 VAL CG2 HG2 3.746 21.671 0.82 15 NA 144 VAL CG2 HG2 3.899 21.671 0.819 11 NA 146 VAL CG1 HG1 0.484 21.235 0.74 59 NA 146 VAL CG1 HG1 1.354 21.207 0.742 18 NA 146 VAL CG1 HG1 1.623 21.202 0.736 13 NA 146 VAL CG1 HG1 1.852 21.201 0.737 46 NA 146 VAL CG1 HG1 3.665 21.221 0.739 21 NA 146 VAL CG1 HG1 3.95 21.231 0.742 23 NA 146 VAL CG1 HG1 4.466 21.261 0.7371 14 NA 146 VAL CG1 HG1 4.671 21.217 0.738 54 NA 146 VAL CG1 HG1 9.612 21.214 0.741 8 HG1 146 VAL CG1 HG1 0.733 21.21 0.739 413 NA 146 VAL CG2 HG2 0.738 20.483 0.473 48 NA 146 VAL CG2 HG2 1.888 20.479 0.474 17 NA 146 VAL CG2 HG2 0.656 20.446 0.477 16 NA 146 VAL CG2 HG2 3.033 20.474 0.473 9 NA 146 VAL CG2 HG2 3.949 20.48 0.477 15 NA 146 VAL CG2 HG2 4.67 20.458 0.473 25 NA 146 VAL CG2 HG2 4.504 20.478 0.474 8 HG2 146 VAL CG2 HG2 0.468 20.462 0.472 159 NA 148 VAL CG2 HG2 1.085 20.778 0.716 14 NA 148 VAL CG2 HG2 1.557 20.795 0.717 16 NA 148 VAL CG2 HG2 1.903 20.802 0.716 62 NA 148 VAL CG2 HG2 3.109 20.797 0.716 9 NA 148 VAL CG2 HG2 4.67 20.807 0.717 18 NA 148 VAL CG2 HG2 5.512 20.807 0.718 8 NA 148 VAL CG2 HG2 6.675 20.793 0.717 20 NA 148 VAL CG2 HG2 8.933 20.802 0.717 17 NA 148 VAL CG2 HG2 8.678 20.849 0.717 7 HG2 148 VAL CG2 HG2 0.734 20.795 0.716 203 NA 148 VAL CG1 HG1 4.644 22.519 0.779 16 NA 148 VAL CG1 HG1 6.675 22.537 0.784 46 NA 148 VAL CG1 HG1 4.745 22.523 0.782 23 NA 148 VAL CG1 HG1 6.675 22.537 0.784 46 HG1 148 VAL CG1 HG1 0.774 22.544 0.782 235 NA 161 ALA CB HB 1.632 20.644 1.454 18 NA 161 ALA CB HB 1.951 20.638 1.452 8 NA 161 ALA CB HB 2.679 20.666 1.451 8 NA 161 ALA CB HB 3.193 20.629 1.452 8 NA 161 ALA CB HB 4.448 20.638 1.452 34 NA 161 ALA CB HB 4.69 20.631 1.454 11 NA 161 ALA CB HB 8.411 20.636 1.453 12 HB 161 ALA CB HB 1.456 20.634 1.453 328 NA 165 VAL CG1 HG1 0.172 21.81 0.474 10 NA 165 VAL CG1 HG1 1.354 21.873 0.472 14 NA 165 VAL CG1 HG1 2.14 21.856 0.476 9 NA 165 VAL CG1 HG1 2.497 21.874 0.471 7 NA 165 VAL CG1 HG1 4.578 21.879 0.471 10 NA 165 VAL CG1 HG1 4.741 21.849 0.476 6 NA 165 VAL CG1 HG1 8.48 21.874 0.474 9 HG1 165 VAL CG1 HG1 0.505 21.861 0.473 54 NA 165 VAL CG2 HG2 1.38 21.068 0.563 19 NA 165 VAL CG2 HG2 1.76 21.084 0.563 20 NA 165 VAL CG2 HG2 2.136 21.076 0.566 10 NA 165 VAL CG2 HG2 2.894 21.078 0.565 11 NA 165 VAL CG2 HG2 3.065 21.09 0.563 9 NA 165 VAL CG2 HG2 4.561 21.084 0.563 19 NA 165 VAL CG2 HG2 8.484 21.097 0.562 20 HG2 165 VAL CG2 HG2 0.552 21.084 0.563 147 NA 166 ALA CB HB 1.451 22.482 1.189 10 NA 166 ALA CB HB 1.938 22.534 1.29 8 NA 166 ALA CB HB 4.738 22.55 1.219 7 HB 166 ALA CB HB 1.188 22.517 1.192 25 NA 182 ALA CB HB 1.508 20.108 1.245 11 NA 182 ALA CB HB 2.238 20.115 1.243 12 NA 182 ALA CB HB 1.952 20.121 1.239 7 NA 182 ALA CB HB 4.635 20.124 1.243 12 NA 182 ALA CB HB 4.838 20.122 1.243 15 NA 182 ALA CB HB 7.89 20.137 1.238 7 NA 182 ALA CB HB 8.443 20.114 1.242 12 HB 182 ALA CB HB 1.241 20.118 1.243 102 NA 230 ALA CB HB 4.356 19.473 1.364 18 HB 230 ALA CB HB 1.358 19.442 1.364 643 NA 230 ALA CB HB 2.788 19.462 1.302 11 NA 230 ALA CB HB 4.31 19.467 1.303 49 NA 230 ALA CB HB 4.666 19.469 1.303 14 NA 230 ALA CB HB 8.028 19.448 1.299 11 HB 230 ALA CB HB 1.3 19.461 1.303 1236 NA 255 VAL CG1 HG1 1.174 21.769 0.82 28 NA 255 VAL CG1 HG1 1.402 21.787 0.822 26 NA 255 VAL CG1 HG1 1.575 21.771 0.822 50 NA 255 VAL CG1 HG1 1.853 21.763 0.822 92 NA 255 VAL CG1 HG1 2.277 21.77 0.82 46 NA 255 VAL CG1 HG1 2.91 21.814 0.817 9 NA 255 VAL CG1 HG1 4.649 21.772 0.82 35 NA 255 VAL CG1 HG1 5.072 21.768 0.822 55 NA 255 VAL CG1 HG1 7.834 21.781 0.822 26 NA 255 VAL CG1 HG1 8.789 21.773 0.822 22 HG1 255 VAL CG1 HG1 0.812 21.768 0.821 775 NA 255 VAL CG2 HG2 3.948 21.112 0.727 8 NA 255 VAL CG2 HG2 4.949 21.132 0.724 15 NA 255 VAL CG2 HG2 2.005 21.112 0.727 28 NA 255 VAL CG2 HG2 9.002 21.155 0.723 11 NA 255 VAL CG2 HG2 1.188 21.129 0.729 10 NA 260 VAL CG1 HG1 0.898 22.745 0.71 49 NA 260 VAL CG1 HG1 1.507 22.714 0.71 12 NA 260 VAL CG1 HG1 1.979 22.677 0.708 8 NA 260 VAL CG1 HG1 2.192 22.727 0.71 22 NA 260 VAL CG1 HG1 3.845 22.702 0.712 24 NA 260 VAL CG1 HG1 3.845 22.702 0.712 24 NA 260 VAL CG1 HG1 4.542 22.682 0.715 14 NA 260 VAL CG1 HG1 7.907 22.703 0.711 11 NA 260 VAL CG1 HG1 8.187 22.688 0.712 7 NA 260 VAL CG1 HG1 7.51 22.67 0.706 8 HG1 260 VAL CG1 HG1 0.718 22.719 0.712 91 NA 260 VAL CG2 HG2 1.201 22.699 0.712 31 NA 260 VAL CG2 HG2 1.562 21.861 0.902 33 NA 260 VAL CG2 HG2 2.208 21.861 0.898 28 NA 260 VAL CG2 HG2 3.849 21.825 0.897 42 HG2 260 VAL CG2 HG2 0.892 21.897 0.898 617 NA 268 ALA CB HB 7.561 19.74 1.631 11 NA 268 ALA CB HB 4.222 19.73 1.627 11 NA 268 ALA CB HB 4.462 19.757 1.622 5 NA 268 ALA CB HB 1.818 19.743 1.631 7 NA 268 ALA CB HB 0.701 19.776 1.632 9 NA 268 ALA CB HB 0.514 19.729 1.638 10 HB 268 ALA CB HB 1.629 19.741 1.631 59 NA 79 VAL CG2 HG2 1.96 21.013 0.827 55 NA 79 VAL CG2 HG2 2.744 21.023 0.828 25 NA 79 VAL CG2 HG2 0.992 21.013 0.828 76 NA 79 VAL CG2 HG2 2.525 21.005 0.835 30 NA 79 VAL CG2 HG2 3.172 21.076 0.832 11 NA 79 VAL CG2 HG2 4.353 21.014 0.828 19 NA 79 VAL CG2 HG2 4.711 21.006 0.826 19 NA 79 VAL CG2 HG2 5.04 20.961 0.824 12 NA 79 VAL CG2 HG2 5.353 20.999 0.826 22 NA 79 VAL CG2 HG2 5.738 21.024 0.829 13 NA 79 VAL CG2 HG2 6.673 21.005 0.828 34 NA 79 VAL CG2 HG2 8.367 21.003 0.827 13 NA 79 VAL CG2 HG2 8.906 21.026 0.825 24 NA 79 VAL CG2 HG2 9.293 21.067 0.831 20 HG2 79 VAL CG2 HG2 0.835 21.012 0.828 774 NA 79 VAL CG1 HG1 1.956 22.568 0.886 62 NA 79 VAL CG1 HG1 2.538 22.584 0.888 21 NA 79 VAL CG1 HG1 2.725 22.534 0.889 27 NA 79 VAL CG1 HG1 4.367 22.584 0.888 45 NA 79 VAL CG1 HG1 4.719 22.589 0.885 15 NA 79 VAL CG1 HG1 5.347 22.561 0.886 46 NA 79 VAL CG1 HG1 8.866 22.624 0.889 17 HG1 79 VAL CG1 HG1 0.872 22.57 0.888 658 NA 91 ALA CB HB 1.539 21.975 1.223 11 NA 91 ALA CB HB 0.372 21.974 1.223 12 NA 91 ALA CB HB 1.896 21.993 1.221 8 NA 91 ALA CB HB 4.458 21.986 1.223 8 NA 91 ALA CB HB 4.737 21.978 1.221 17 NA 91 ALA CB HB 5.39 21.983 1.222 7 NA 91 ALA CB HB 8.39 21.985 1.222 10 NA 91 ALA CB HB 8.859 21.969 1.222 6 HB 91 ALA CB HB 1.224 21.97 1.221 61 NA VAL CG HG 0.827 23.247 1.037 46 NA VAL CG HG 1.421 23.241 1.032 13 NA VAL CG HG 1.902 23.245 1.04 24 NA VAL CG HG 2.82 23.24 1.037 15 NA VAL CG HG 3.84 23.214 1.036 18 NA VAL CG HG 5.065 23.257 1.042 12 HG VAL CG HG 1.029 23.261 1.036 91 NA VAL CG1 HG1 0.679 21.094 0.88 107 NA VAL CG1 HG1 1.9 21.161 0.878 98 NA VAL CG1 HG1 4.748 21.134 0.876 48 NA VAL CG1 HG1 10.914 21.134 0.869 11 HG1 VAL CG1 HG1 0.848 21.119 0.878 726 NA VAL CG2 HG2 0.847 20.782 1.042 205 NA VAL CG2 HG2 1.912 20.814 1.042 73 NA VAL CG2 HG2 4.695 20.806 1.039 32 NA VAL CG2 HG2 8.4 20.808 1.042 18 NA VAL CG2 HG2 8.952 20.789 1.037 12 NA VAL CG2 HG2 9.348 20.802 1.039 23 HG2 VAL CG2 HG2 1.028 20.811 1.039 383 NA ALA CB HB 0.833 23.06 1.261 13 NA ALA CB HB 2.015 23.038 1.268 8 NA ALA CB HB 2.332 23.044 1.264 8 NA ALA CB HB 2.995 23.053 1.261 7 NA ALA CB HB 3.741 23.051 1.259 6 NA ALA CB HB 4.885 23.031 1.259 15 NA ALA CB HB 9.609 23.048 1.259 7 HB ALA CB HB 1.257 23.052 1.26 44 NA VAL CG2 HG2 1.143 20.446 0.703 22 NA VAL CG2 HG2 1.624 20.373 0.708 20 NA VAL CG2 HG2 1.894 20.362 0.708 21 NA VAL CG2 HG2 4.283 20.363 0.709 8 NA VAL CG2 HG2 4.833 20.357 0.705 14 NA VAL CG2 HG2 7.54 20.355 0.725 9 HG2 VAL CG2 HG2 0.707 20.446 0.704 125 NA VAL CG1 HG1 1.023 21.623 0.608 47 NA VAL CG1 HG1 1.223 21.619 0.607 18 NA VAL CG1 HG1 1.629 21.635 0.611 19 NA VAL CG1 HG1 1.876 21.629 0.612 31 NA VAL CG1 HG1 3.046 21.654 0.614 8 NA VAL CG1 HG1 3.395 21.638 0.617 7 NA VAL CG1 HG1 3.859 21.63 0.611 10 NA VAL CG1 HG1 4.283 21.657 0.609 8 NA VAL CG1 HG1 4.842 21.626 0.609 20 NA VAL CG1 HG1 8.189 21.62 0.618 7 NA VAL CG1 HG1 9.177 21.645 0.609 11 HG1 VAL CG1 HG1 0.619 21.633 0.611 100 NA VAL CG2 HG2 0.529 19.363 0.718 36 NA VAL CG2 HG2 0.956 19.364 0.718 88 NA VAL CG2 HG2 1.157 19.374 0.719 50 NA VAL CG2 HG2 1.889 19.378 0.722 13 NA VAL CG2 HG2 2.243 19.383 0.718 31 NA VAL CG2 HG2 3.948 19.37 0.716 15 NA VAL CG2 HG2 4.376 19.338 0.717 13 NA VAL CG2 HG2 4.662 19.4 0.717 28 NA VAL CG2 HG2 4.844 19.379 0.718 16 NA VAL CG2 HG2 5.445 19.365 0.719 10 NA VAL CG2 HG2 8.443 19.362 0.715 29 HG2 VAL CG2 HG2 0.716 19.388 0.718 180 NA VAL CG1 HG1 2.246 21.766 0.915 72 NA VAL CG1 HG1 0.736 21.766 0.915 124 NA VAL CG1 HG1 4.669 21.768 0.914 53 NA VAL CG1 HG1 8.394 21.765 0.921 40 NA VAL CG2 HG2 0.617 21.076 1.021 42 NA VAL CG2 HG2 1.283 21.036 1.021 20 NA VAL CG2 HG2 1.624 21.055 1.021 33 NA VAL CG2 HG2 1.86 21.065 1.021 65 NA VAL CG2 HG2 2.265 21.063 1.022 16 NA VAL CG2 HG2 3.065 21.044 1.018 17 NA VAL CG2 HG2 3.398 21.057 1.022 36 NA VAL CG2 HG2 4.305 21.061 1.021 28 NA VAL CG2 HG2 3.959 21.093 1.025 15 NA VAL CG2 HG2 4.716 21.064 1.02 27 NA VAL CG2 HG2 7.881 21.055 1.021 18 NA VAL CG2 HG2 8.405 21.022 1.023 9 NA VAL CG2 HG2 8.81 21.053 1.021 14 HG2 VAL CG2 HG2 1.014 21.06 1.021 1022 NA VAL CG1 HG1 0.623 22.763 0.984 70 NA VAL CG1 HG1 1.226 22.755 0.985 23 NA VAL CG1 HG1 1.63 22.763 0.984 35 NA VAL CG1 HG1 1.863 22.764 0.984 73 NA VAL CG1 HG1 2.24 22.774 0.982 17 NA VAL CG1 HG1 3.044 22.755 0.981 23 NA VAL CG1 HG1 3.384 22.772 0.985 29 NA VAL CG1 HG1 3.848 22.759 0.984 13 NA VAL CG1 HG1 4.3 22.765 0.982 32 NA VAL CG1 HG1 4.726 22.752 0.981 30 NA VAL CG1 HG1 7.878 22.766 0.982 28 NA VAL CG1 HG1 8.794 22.751 0.981 12 NA VAL CG1 HG1 9.19 22.763 0.985 12 HG1 VAL CG1 HG1 0.986 22.763 0.983 508 NA VAL CG1 HG1 0.793 21.269 0.8 494 NA VAL CG1 HG1 1.385 21.274 0.8 24 NA VAL CG1 HG1 5.076 21.271 0.801 29 NA VAL CG2 HG2 4.676 21.272 0.801 35 NA VAL CG2 HG2 5.425 21.227 0.8 11 NA VAL CG2 HG2 7.838 21.249 0.802 13 NA VAL CG2 HG2 8.738 21.276 0.804 18 NA VAL CG2 HG2 8.932 21.31 0.802 14 NA VAL CG1 HG1 0.568 21.592 0.736 36 NA VAL CG1 HG1 1.016 21.59 0.737 31 NA VAL CG1 HG1 1.276 21.602 0.737 54 NA VAL CG1 HG1 1.467 21.61 0.739 26 NA VAL CG1 HG1 1.748 21.595 0.736 43 NA VAL CG1 HG1 1.93 21.594 0.738 35 NA VAL CG1 HG1 2.626 21.591 0.738 18 NA VAL CG1 HG1 2.827 21.583 0.737 7 NA VAL CG1 HG1 4.072 21.58 0.735 20 NA VAL CG1 HG1 4.247 21.592 0.737 23 NA VAL CG1 HG1 4.606 21.576 0.734 11 NA VAL CG1 HG1 4.878 21.584 0.736 19 NA VAL CG1 HG1 5.558 21.567 0.737 13 NA VAL CG1 HG1 7.361 21.588 0.733 9 NA VAL CG1 HG1 8.326 21.594 0.737 10 NA VAL CG1 HG1 8.616 21.587 0.735 21 NA VAL CG1 HG1 9.04 21.584 0.735 14 NA VAL CG1 HG1 9.271 21.607 0.734 10 NA VAL CG1 HG1 1.277 21.69 0.662 18 NA VAL CG1 HG1 1.6 21.272 0.799 46 NA VAL CG1 HG1 1.847 21.266 0.8 65 NA VAL CG1 HG1 2.228 21.231 0.798 24 NA VAL CG1 HG1 2.895 21.243 0.798 15 HG1 VAL CG1 HG1 0.735 21.596 0.737 595 NA VAL CG1 HG1 1.24 22.387 0.778 30 NA VAL CG1 HG1 1.909 22.464 0.781 59 NA VAL CG1 HG1 2.245 22.428 0.779 21 NA VAL CG1 HG1 2.576 22.39 0.778 22 NA VAL CG1 HG1 3.145 22.444 0.779 19 NA VAL CG1 HG1 3.519 22.441 0.778 7 NA VAL CG1 HG1 4.071 22.407 0.779 21 NA VAL CG1 HG1 4.272 22.4 0.778 22 NA VAL CG1 HG1 4.886 22.417 0.78 19 NA VAL CG1 HG1 5.544 22.466 0.778 7 NA VAL CG1 HG1 8.911 22.491 0.784 21 NA VAL CG1 HG1 1.457 22.386 0.778 18 HG1 VAL CG1 HG1 0.777 22.447 0.78 456 NA VAL CG2 CG2 1.088 21.952 0.775 18 NA VAL CG2 HG2 1.513 21.959 0.78 20 HG2 VAL CG2 HG2 0.777 21.958 0.778 208 NA VAL CG1 HG1 1.047 22.08 0.888 155 NA VAL CG1 HG1 1.216 22.066 0.887 33 NA VAL CG1 HG1 1.517 21.977 0.89131 31 NA VAL CG1 HG1 1.845 22.083 0.889 49 NA VAL CG1 HG1 4.366 22.068 0.888 52 NA VAL CG1 HG1 4.665 22.043 0.89 22 NA VAL CG1 HG1 8.459 22.127 0.89 32 HG1 VAL CG1 HG1 0.886 22.057 0.884 786 NA VAL CG1 HG1 0.756 22.26 0.938 111 NA VAL CG1 HG1 1.248 22.263 0.937 34 NA VAL CG1 HG1 1.608 22.263 0.938 39 NA VAL CG1 HG1 2.108 22.2 0.931 24 NA VAL CG1 HG1 4.081 22.26 0.937 34 NA VAL CG1 HG1 4.52 22.338 0.919 25 NA VAL CG2 HG2 1.234 22.031 0.857 29 NA VAL CG2 HG2 4.782 22.075 0.868 32 NA VAL CG2 HG2 1.583 22.064 0.86 57 NA VAL CG2 HG2 1.898 22.048 0.862 82 NA VAL CG2 HG2 5.061 22.056 0.871 60 NA VAL CG2 HG2 8.321 22.012 0.87 35 HG2 VAL CG2 HG2 0.859 22.056 0.864 342 NA VAL CG1 HG1 1.42 22.242 0.93832 NA VAL CG1 HG1 1.907 22.25 0.936 92 HG1 VAL CG1 HG1 0.919 22.249 0.936 703 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 2 '3D 13C-detected NOESY' 1 $sample_1 . 51445 2 stop_ save_