data_50285 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50285 _Entry.Title ; Backbone and methyl chemical shift assignments, relaxation data and order parameters of Galectin-3C in complex with ortho-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-20 _Entry.Accession_date 2020-05-20 _Entry.Last_release_date 2020-05-20 _Entry.Original_release_date 2020-05-20 _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 . _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 Johan Wallerstein . . . . 50285 2 Majda 'Misini Ignjatovic' . . . . 50285 3 Rohit Kumar . . . . 50285 4 Octav Caldararu . . . . 50285 5 Kristoffer Peterson . . . . 50285 6 Hakon Leffler . . . . 50285 7 Derek Logan . . . . 50285 8 Ulf Nilsson . J. . . 50285 9 Ulf Ryde . . . . 50285 10 Mikael Akke . . . . 50285 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50285 heteronucl_NOEs 3 50285 heteronucl_T1_relaxation 3 50285 heteronucl_T2_relaxation 3 50285 order_parameters 2 50285 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 50285 '15N chemical shifts' 122 50285 '1H chemical shifts' 377 50285 'T1 relaxation values' 366 50285 'T2 relaxation values' 366 50285 'heteronuclear NOE values' 366 50285 'order parameters' 189 50285 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 . . 2021-08-18 2020-05-20 update author 'update entry citation' 50285 1 . . 2020-12-02 2020-05-20 original author 'original release' 50285 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50283 'Galectin-3C in complex with ligand M (KOW)' 50285 BMRB 50284 'Galectin-3C in complex with ligand P (KOQ)' 50285 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50285 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1021/jacsau.0c00094 _Citation.Full_citation . _Citation.Title ; Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'JACS Au.' _Citation.Journal_name_full . _Citation.Journal_volume 1 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 484 _Citation.Page_last 500 _Citation.Year 2021 _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 Johan Wallerstein . . . . 50285 1 2 Vilhelm Ekberg . . . . 50285 1 3 Majda 'Misini Ignjatovic' . . . . 50285 1 4 Rohit Kumar . . . . 50285 1 5 Octav Caldararu . . . . 50285 1 6 Kristoffer Peterson . . . . 50285 1 7 Sven Wernersson . . . . 50285 1 8 Ulrika Brath . . . . 50285 1 9 Hakon Leffler . . . . 50285 1 10 Esko Oksanen . . . . 50285 1 11 Derek Logan . . . . 50285 1 12 Ulf Nilsson . J. . . 50285 1 13 Ulf Ryde . . . . 50285 1 14 Mikael Akke . . . . 50285 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50285 _Assembly.ID 1 _Assembly.Name O-galectin3-C _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16200 _Assembly.Enzyme_commission_number . _Assembly.Details ; Ligand O is: 3'-[4-(2-fluorophenyl)-1H-1,2,3-triazol-1-yl]-3'-deoxy-b-D-galactopyranosyl 1-thio-b-D-glucopyranoside. ; _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 gal3C 1 $entity_1 . . yes native yes yes . . . 50285 1 2 'ligand O' 2 $entity_KP5 . . no native yes yes . . . 50285 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6RZF . . X-ray 1.0 . . 50285 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50285 _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 ; PLIVPYNLPLPGGVVPRMLI TILGTVKPNANRIALDFQRG NDVAFHFNPRFNENNRRVIV CNTKLDNNWGREERQSVFPF ESGKPFKIQVLVEPDHFKVA VNDAHLLQYNHRVKKLNEIS KLGISGDIDLTSASYTMI ; _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 113 PRO . 50285 1 2 114 LEU . 50285 1 3 115 ILE . 50285 1 4 116 VAL . 50285 1 5 117 PRO . 50285 1 6 118 TYR . 50285 1 7 119 ASN . 50285 1 8 120 LEU . 50285 1 9 121 PRO . 50285 1 10 122 LEU . 50285 1 11 123 PRO . 50285 1 12 124 GLY . 50285 1 13 125 GLY . 50285 1 14 126 VAL . 50285 1 15 127 VAL . 50285 1 16 128 PRO . 50285 1 17 129 ARG . 50285 1 18 130 MET . 50285 1 19 131 LEU . 50285 1 20 132 ILE . 50285 1 21 133 THR . 50285 1 22 134 ILE . 50285 1 23 135 LEU . 50285 1 24 136 GLY . 50285 1 25 137 THR . 50285 1 26 138 VAL . 50285 1 27 139 LYS . 50285 1 28 140 PRO . 50285 1 29 141 ASN . 50285 1 30 142 ALA . 50285 1 31 143 ASN . 50285 1 32 144 ARG . 50285 1 33 145 ILE . 50285 1 34 146 ALA . 50285 1 35 147 LEU . 50285 1 36 148 ASP . 50285 1 37 149 PHE . 50285 1 38 150 GLN . 50285 1 39 151 ARG . 50285 1 40 152 GLY . 50285 1 41 153 ASN . 50285 1 42 154 ASP . 50285 1 43 155 VAL . 50285 1 44 156 ALA . 50285 1 45 157 PHE . 50285 1 46 158 HIS . 50285 1 47 159 PHE . 50285 1 48 160 ASN . 50285 1 49 161 PRO . 50285 1 50 162 ARG . 50285 1 51 163 PHE . 50285 1 52 164 ASN . 50285 1 53 165 GLU . 50285 1 54 166 ASN . 50285 1 55 167 ASN . 50285 1 56 168 ARG . 50285 1 57 169 ARG . 50285 1 58 170 VAL . 50285 1 59 171 ILE . 50285 1 60 172 VAL . 50285 1 61 173 CYS . 50285 1 62 174 ASN . 50285 1 63 175 THR . 50285 1 64 176 LYS . 50285 1 65 177 LEU . 50285 1 66 178 ASP . 50285 1 67 179 ASN . 50285 1 68 180 ASN . 50285 1 69 181 TRP . 50285 1 70 182 GLY . 50285 1 71 183 ARG . 50285 1 72 184 GLU . 50285 1 73 185 GLU . 50285 1 74 186 ARG . 50285 1 75 187 GLN . 50285 1 76 188 SER . 50285 1 77 189 VAL . 50285 1 78 190 PHE . 50285 1 79 191 PRO . 50285 1 80 192 PHE . 50285 1 81 193 GLU . 50285 1 82 194 SER . 50285 1 83 195 GLY . 50285 1 84 196 LYS . 50285 1 85 197 PRO . 50285 1 86 198 PHE . 50285 1 87 199 LYS . 50285 1 88 200 ILE . 50285 1 89 201 GLN . 50285 1 90 202 VAL . 50285 1 91 203 LEU . 50285 1 92 204 VAL . 50285 1 93 205 GLU . 50285 1 94 206 PRO . 50285 1 95 207 ASP . 50285 1 96 208 HIS . 50285 1 97 209 PHE . 50285 1 98 210 LYS . 50285 1 99 211 VAL . 50285 1 100 212 ALA . 50285 1 101 213 VAL . 50285 1 102 214 ASN . 50285 1 103 215 ASP . 50285 1 104 216 ALA . 50285 1 105 217 HIS . 50285 1 106 218 LEU . 50285 1 107 219 LEU . 50285 1 108 220 GLN . 50285 1 109 221 TYR . 50285 1 110 222 ASN . 50285 1 111 223 HIS . 50285 1 112 224 ARG . 50285 1 113 225 VAL . 50285 1 114 226 LYS . 50285 1 115 227 LYS . 50285 1 116 228 LEU . 50285 1 117 229 ASN . 50285 1 118 230 GLU . 50285 1 119 231 ILE . 50285 1 120 232 SER . 50285 1 121 233 LYS . 50285 1 122 234 LEU . 50285 1 123 235 GLY . 50285 1 124 236 ILE . 50285 1 125 237 SER . 50285 1 126 238 GLY . 50285 1 127 239 ASP . 50285 1 128 240 ILE . 50285 1 129 241 ASP . 50285 1 130 242 LEU . 50285 1 131 243 THR . 50285 1 132 244 SER . 50285 1 133 245 ALA . 50285 1 134 246 SER . 50285 1 135 247 TYR . 50285 1 136 248 THR . 50285 1 137 249 MET . 50285 1 138 250 ILE . 50285 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 . PRO 1 1 50285 1 . LEU 2 2 50285 1 . ILE 3 3 50285 1 . VAL 4 4 50285 1 . PRO 5 5 50285 1 . TYR 6 6 50285 1 . ASN 7 7 50285 1 . LEU 8 8 50285 1 . PRO 9 9 50285 1 . LEU 10 10 50285 1 . PRO 11 11 50285 1 . GLY 12 12 50285 1 . GLY 13 13 50285 1 . VAL 14 14 50285 1 . VAL 15 15 50285 1 . PRO 16 16 50285 1 . ARG 17 17 50285 1 . MET 18 18 50285 1 . LEU 19 19 50285 1 . ILE 20 20 50285 1 . THR 21 21 50285 1 . ILE 22 22 50285 1 . LEU 23 23 50285 1 . GLY 24 24 50285 1 . THR 25 25 50285 1 . VAL 26 26 50285 1 . LYS 27 27 50285 1 . PRO 28 28 50285 1 . ASN 29 29 50285 1 . ALA 30 30 50285 1 . ASN 31 31 50285 1 . ARG 32 32 50285 1 . ILE 33 33 50285 1 . ALA 34 34 50285 1 . LEU 35 35 50285 1 . ASP 36 36 50285 1 . PHE 37 37 50285 1 . GLN 38 38 50285 1 . ARG 39 39 50285 1 . GLY 40 40 50285 1 . ASN 41 41 50285 1 . ASP 42 42 50285 1 . VAL 43 43 50285 1 . ALA 44 44 50285 1 . PHE 45 45 50285 1 . HIS 46 46 50285 1 . PHE 47 47 50285 1 . ASN 48 48 50285 1 . PRO 49 49 50285 1 . ARG 50 50 50285 1 . PHE 51 51 50285 1 . ASN 52 52 50285 1 . GLU 53 53 50285 1 . ASN 54 54 50285 1 . ASN 55 55 50285 1 . ARG 56 56 50285 1 . ARG 57 57 50285 1 . VAL 58 58 50285 1 . ILE 59 59 50285 1 . VAL 60 60 50285 1 . CYS 61 61 50285 1 . ASN 62 62 50285 1 . THR 63 63 50285 1 . LYS 64 64 50285 1 . LEU 65 65 50285 1 . ASP 66 66 50285 1 . ASN 67 67 50285 1 . ASN 68 68 50285 1 . TRP 69 69 50285 1 . GLY 70 70 50285 1 . ARG 71 71 50285 1 . GLU 72 72 50285 1 . GLU 73 73 50285 1 . ARG 74 74 50285 1 . GLN 75 75 50285 1 . SER 76 76 50285 1 . VAL 77 77 50285 1 . PHE 78 78 50285 1 . PRO 79 79 50285 1 . PHE 80 80 50285 1 . GLU 81 81 50285 1 . SER 82 82 50285 1 . GLY 83 83 50285 1 . LYS 84 84 50285 1 . PRO 85 85 50285 1 . PHE 86 86 50285 1 . LYS 87 87 50285 1 . ILE 88 88 50285 1 . GLN 89 89 50285 1 . VAL 90 90 50285 1 . LEU 91 91 50285 1 . VAL 92 92 50285 1 . GLU 93 93 50285 1 . PRO 94 94 50285 1 . ASP 95 95 50285 1 . HIS 96 96 50285 1 . PHE 97 97 50285 1 . LYS 98 98 50285 1 . VAL 99 99 50285 1 . ALA 100 100 50285 1 . VAL 101 101 50285 1 . ASN 102 102 50285 1 . ASP 103 103 50285 1 . ALA 104 104 50285 1 . HIS 105 105 50285 1 . LEU 106 106 50285 1 . LEU 107 107 50285 1 . GLN 108 108 50285 1 . TYR 109 109 50285 1 . ASN 110 110 50285 1 . HIS 111 111 50285 1 . ARG 112 112 50285 1 . VAL 113 113 50285 1 . LYS 114 114 50285 1 . LYS 115 115 50285 1 . LEU 116 116 50285 1 . ASN 117 117 50285 1 . GLU 118 118 50285 1 . ILE 119 119 50285 1 . SER 120 120 50285 1 . LYS 121 121 50285 1 . LEU 122 122 50285 1 . GLY 123 123 50285 1 . ILE 124 124 50285 1 . SER 125 125 50285 1 . GLY 126 126 50285 1 . ASP 127 127 50285 1 . ILE 128 128 50285 1 . ASP 129 129 50285 1 . LEU 130 130 50285 1 . THR 131 131 50285 1 . SER 132 132 50285 1 . ALA 133 133 50285 1 . SER 134 134 50285 1 . TYR 135 135 50285 1 . THR 136 136 50285 1 . MET 137 137 50285 1 . ILE 138 138 50285 1 stop_ save_ save_entity_KP5 _Entity.Sf_category entity _Entity.Sf_framecode entity_KP5 _Entity.Entry_ID 50285 _Entity.ID 2 _Entity.BMRB_code KP5 _Entity.Name entity_KP5 _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 KP5 _Entity.Nonpolymer_comp_label $chem_comp_KP5 _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 503.499 _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 ; (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol ; BMRB 50285 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol ; BMRB 50285 2 KP5 'Three letter code' 50285 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 KP5 $chem_comp_KP5 50285 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 50285 _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 . . . . . . . . . . . . . 50285 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 50285 _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 . . 'pLysS pGal3CRD' . . . 50285 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_KP5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KP5 _Chem_comp.Entry_ID 50285 _Chem_comp.ID KP5 _Chem_comp.Provenance PDB _Chem_comp.Name ; (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code KP5 _Chem_comp.PDB_code KP5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-06-14 _Chem_comp.Modified_date 2019-06-14 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KP5 _Chem_comp.Number_atoms_all 60 _Chem_comp.Number_atoms_nh 34 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H26FN3O9S/c21-9-4-2-1-3-8(9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H26 F N3 O9 S' _Chem_comp.Formula_weight 503.499 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6RZF _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C20H26FN3O9S/c21-9-4-2-1-3-8(9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1 ; InChI InChI 1.03 50285 KP5 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4F)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.385 50285 KP5 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccccc4F)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.385 50285 KP5 YTGURWPREJHRAC-CPMKIQJPSA-N InChIKey InChI 1.03 50285 KP5 c1ccc(c(c1)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O)F SMILES 'OpenEye OEToolkits' 2.0.7 50285 KP5 c1ccc(c(c1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 50285 KP5 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 ; (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 50285 KP5 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 C10 C10 C10 C1 . C . . N 0 . . . 1 no no . . . . -20.551 . 5.515 . -0.286 . 0.633 -2.971 -2.485 1 . 50285 KP5 C17 C17 C17 C2 . C . . N 0 . . . 1 yes no . . . . -14.409 . 8.521 . -0.962 . -4.730 -0.141 0.442 2 . 50285 KP5 C20 C20 C20 C3 . C . . N 0 . . . 1 yes no . . . . -10.856 . 9.601 . -0.247 . -6.744 2.707 -0.961 3 . 50285 KP5 C21 C21 C21 C4 . C . . N 0 . . . 1 yes no . . . . -10.774 . 9.468 . 1.134 . -8.005 2.415 -0.473 4 . 50285 KP5 C22 C22 C22 C5 . C . . N 0 . . . 1 yes no . . . . -11.864 . 9.044 . 1.825 . -8.204 1.300 0.319 5 . 50285 KP5 C02 C02 C02 C6 . C . . N 0 . . . 1 no no . . . . -24.984 . 10.397 . -4.186 . 5.610 -1.064 2.296 6 . 50285 KP5 C03 C03 C03 C7 . C . . R 0 . . . 1 no no . . . . -24.698 . 9.903 . -2.762 . 5.298 -0.369 0.969 7 . 50285 KP5 C05 C05 C05 C8 . C . . S 0 . . . 1 no no . . . . -22.953 . 9.784 . -1.124 . 3.549 0.766 -0.216 8 . 50285 KP5 C07 C07 C07 C9 . C . . S 0 . . . 1 no no . . . . -20.208 . 8.999 . -1.520 . 0.919 -0.267 0.067 9 . 50285 KP5 C09 C09 C09 C10 . C . . R 0 . . . 1 no no . . . . -19.895 . 6.755 . -1.108 . 0.398 -2.269 -1.146 10 . 50285 KP5 C12 C12 C12 C11 . C . . R 0 . . . 1 no no . . . . -18.438 . 6.864 . -0.934 . -1.104 -2.065 -0.934 11 . 50285 KP5 C14 C14 C14 C12 . C . . S 0 . . . 1 no no . . . . -17.948 . 8.061 . -1.798 . -1.328 -1.308 0.379 12 . 50285 KP5 C16 C16 C16 C13 . C . . N 0 . . . 1 yes no . . . . -15.742 . 8.560 . -0.507 . -3.437 0.004 0.029 13 . 50285 KP5 C18 C18 C18 C14 . C . . N 0 . . . 1 yes no . . . . -13.158 . 8.835 . -0.273 . -5.871 0.755 0.129 14 . 50285 KP5 C19 C19 C19 C15 . C . . N 0 . . . 1 yes no . . . . -12.030 . 9.291 . -0.944 . -5.677 1.883 -0.664 15 . 50285 KP5 C23 C23 C23 C16 . C . . N 0 . . . 1 yes no . . . . -13.035 . 8.712 . 1.116 . -7.143 0.470 0.628 16 . 50285 KP5 C27 C27 C27 C17 . C . . R 0 . . . 1 no no . . . . -18.722 . 9.315 . -1.431 . -0.563 0.018 0.328 17 . 50285 KP5 C29 C29 C29 C18 . C . . R 0 . . . 1 no no . . . . -23.803 . 10.195 . 0.021 . 4.441 1.985 -0.464 18 . 50285 KP5 C31 C31 C31 C19 . C . . S 0 . . . 1 no no . . . . -25.270 . 9.809 . -0.289 . 5.903 1.532 -0.531 19 . 50285 KP5 C33 C33 C33 C20 . C . . S 0 . . . 1 no no . . . . -25.737 . 10.324 . -1.678 . 6.260 0.804 0.769 20 . 50285 KP5 F24 F24 F24 F1 . F . . N 0 . . . 1 no no . . . . -14.063 . 8.311 . 1.769 . -7.339 -0.622 1.398 21 . 50285 KP5 N15 N15 N15 N1 . N . . N 0 . . . 1 yes no . . . . -16.521 . 8.227 . -1.632 . -2.758 -1.042 0.553 22 . 50285 KP5 N25 N25 N25 N2 . N . . N 0 . . . 1 yes no . . . . -14.485 . 8.144 . -2.319 . -4.764 -1.263 1.184 23 . 50285 KP5 N26 N26 N26 N3 . N . . N 0 . . . 1 yes no . . . . -15.686 . 7.954 . -2.682 . -3.580 -1.763 1.231 24 . 50285 KP5 O01 O01 O01 O1 . O . . N 0 . . . 1 no no . . . . -24.915 . 11.789 . -4.173 . 4.789 -2.227 2.429 25 . 50285 KP5 O04 O04 O04 O2 . O . . N 0 . . . 1 no no . . . . -23.404 . 10.343 . -2.351 . 3.954 0.118 0.991 26 . 50285 KP5 O08 O08 O08 O3 . O . . N 0 . . . 1 no no . . . . -20.580 . 7.859 . -0.780 . 1.054 -0.999 -1.152 27 . 50285 KP5 O11 O11 O11 O4 . O . . N 0 . . . 1 no no . . . . -21.887 . 5.410 . -0.483 . 2.024 -3.266 -2.630 28 . 50285 KP5 O13 O13 O13 O5 . O . . N 0 . . . 1 no no . . . . -18.140 . 7.165 . 0.410 . -1.641 -1.306 -2.020 29 . 50285 KP5 O28 O28 O28 O6 . O . . N 0 . . . 1 no no . . . . -18.436 . 10.280 . -2.418 . -0.705 0.700 1.576 30 . 50285 KP5 O30 O30 O30 O7 . O . . N 0 . . . 1 no no . . . . -23.390 . 9.555 . 1.186 . 4.075 2.601 -1.701 31 . 50285 KP5 O32 O32 O32 O8 . O . . N 0 . . . 1 no no . . . . -26.109 . 10.427 . 0.663 . 6.750 2.672 -0.688 32 . 50285 KP5 O34 O34 O34 O9 . O . . N 0 . . . 1 no no . . . . -26.985 . 9.740 . -1.989 . 7.600 0.315 0.689 33 . 50285 KP5 S06 S06 S06 S1 . S . . N 0 . . . 1 no no . . . . -21.216 . 10.372 . -0.883 . 1.822 1.301 -0.065 34 . 50285 KP5 H101 H101 H101 H1 . H . . N 0 . . . 0 no no . . . . -20.072 . 4.581 . -0.615 . 0.060 -3.898 -2.515 35 . 50285 KP5 H102 H102 H102 H2 . H . . N 0 . . . 0 no no . . . . -20.364 . 5.665 . 0.787 . 0.313 -2.320 -3.298 36 . 50285 KP5 H201 H201 H201 H3 . H . . N 0 . . . 0 no no . . . . -9.994 . 9.952 . -0.795 . -6.595 3.580 -1.580 37 . 50285 KP5 H211 H211 H211 H4 . H . . N 0 . . . 0 no no . . . . -9.855 . 9.699 . 1.652 . -8.837 3.061 -0.712 38 . 50285 KP5 H221 H221 H221 H5 . H . . N 0 . . . 0 no no . . . . -11.833 . 8.963 . 2.901 . -9.191 1.077 0.698 39 . 50285 KP5 H022 H022 H022 H6 . H . . N 0 . . . 0 no no . . . . -25.988 . 10.074 . -4.500 . 6.660 -1.357 2.314 40 . 50285 KP5 H021 H021 H021 H7 . H . . N 0 . . . 0 no no . . . . -24.234 . 9.991 . -4.881 . 5.408 -0.381 3.121 41 . 50285 KP5 H031 H031 H031 H8 . H . . N 0 . . . 0 no no . . . . -24.698 . 8.803 . -2.794 . 5.414 -1.079 0.150 42 . 50285 KP5 H051 H051 H051 H9 . H . . N 0 . . . 0 no no . . . . -22.899 . 8.687 . -1.183 . 3.642 0.071 -1.051 43 . 50285 KP5 H071 H071 H071 H10 . H . . N 0 . . . 0 no no . . . . -20.489 . 8.885 . -2.577 . 1.327 -0.853 0.891 44 . 50285 KP5 H091 H091 H091 H11 . H . . N 0 . . . 0 no no . . . . -20.076 . 6.529 . -2.169 . 0.799 -2.881 -0.339 45 . 50285 KP5 H121 H121 H121 H12 . H . . N 0 . . . 0 no no . . . . -17.937 . 5.942 . -1.264 . -1.600 -3.034 -0.886 46 . 50285 KP5 H141 H141 H141 H13 . H . . N 0 . . . 0 no no . . . . -18.162 . 7.823 . -2.850 . -0.964 -1.907 1.214 47 . 50285 KP5 H161 H161 H161 H14 . H . . N 0 . . . 0 no no . . . . -16.090 . 8.794 . 0.488 . -3.037 0.793 -0.591 48 . 50285 KP5 H191 H191 H191 H15 . H . . N 0 . . . 0 no no . . . . -12.059 . 9.408 . -2.017 . -4.695 2.108 -1.054 49 . 50285 KP5 H271 H271 H271 H16 . H . . N 0 . . . 0 no no . . . . -18.456 . 9.656 . -0.420 . -0.961 0.638 -0.474 50 . 50285 KP5 H291 H291 H291 H17 . H . . N 0 . . . 0 no no . . . . -23.748 . 11.287 . 0.140 . 4.316 2.699 0.350 51 . 50285 KP5 H311 H311 H311 H18 . H . . N 0 . . . 0 no no . . . . -25.371 . 8.714 . -0.257 . 6.038 0.858 -1.376 52 . 50285 KP5 H331 H331 H331 H19 . H . . N 0 . . . 0 no no . . . . -25.807 . 11.421 . -1.652 . 6.173 1.494 1.609 53 . 50285 KP5 H011 H011 H011 H20 . H . . N 0 . . . 0 no no . . . . -25.089 . 12.123 . -5.045 . 4.934 -2.719 3.249 54 . 50285 KP5 H111 H111 H111 H21 . H . . N 0 . . . 0 no no . . . . -22.224 . 4.675 . 0.015 . 2.247 -3.713 -3.458 55 . 50285 KP5 H131 H131 H131 H22 . H . . N 0 . . . 0 no no . . . . -18.428 . 6.451 . 0.966 . -1.530 -1.725 -2.884 56 . 50285 KP5 H281 H281 H281 H23 . H . . N 0 . . . 0 no no . . . . -18.905 . 11.083 . -2.222 . -0.241 1.547 1.617 57 . 50285 KP5 H301 H301 H301 H24 . H . . N 0 . . . 0 no no . . . . -23.942 . 9.827 . 1.910 . 3.159 2.908 -1.731 58 . 50285 KP5 H321 H321 H321 H25 . H . . N 0 . . . 0 no no . . . . -25.862 . 10.143 . 1.535 . 6.574 3.185 -1.489 59 . 50285 KP5 H341 H341 H341 H26 . H . . N 0 . . . 0 no no . . . . -27.625 . 9.991 . -1.333 . 8.265 1.005 0.562 60 . 50285 KP5 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C02 O01 no N 1 . 50285 KP5 2 . SING C02 C03 no N 2 . 50285 KP5 3 . SING C03 O04 no N 3 . 50285 KP5 4 . SING C03 C33 no N 4 . 50285 KP5 5 . DOUB N26 N25 yes N 5 . 50285 KP5 6 . SING N26 N15 yes N 6 . 50285 KP5 7 . SING O28 C27 no N 7 . 50285 KP5 8 . SING O04 C05 no N 8 . 50285 KP5 9 . SING N25 C17 yes N 9 . 50285 KP5 10 . SING O34 C33 no N 10 . 50285 KP5 11 . SING C14 N15 no N 11 . 50285 KP5 12 . SING C14 C27 no N 12 . 50285 KP5 13 . SING C14 C12 no N 13 . 50285 KP5 14 . SING C33 C31 no N 14 . 50285 KP5 15 . SING N15 C16 yes N 15 . 50285 KP5 16 . SING C07 C27 no N 16 . 50285 KP5 17 . SING C07 S06 no N 17 . 50285 KP5 18 . SING C07 O08 no N 18 . 50285 KP5 19 . SING C05 S06 no N 19 . 50285 KP5 20 . SING C05 C29 no N 20 . 50285 KP5 21 . SING C09 C12 no N 21 . 50285 KP5 22 . SING C09 O08 no N 22 . 50285 KP5 23 . SING C09 C10 no N 23 . 50285 KP5 24 . DOUB C17 C16 yes N 24 . 50285 KP5 25 . SING C17 C18 no N 25 . 50285 KP5 26 . DOUB C19 C18 yes N 26 . 50285 KP5 27 . SING C19 C20 yes N 27 . 50285 KP5 28 . SING C12 O13 no N 28 . 50285 KP5 29 . SING O11 C10 no N 29 . 50285 KP5 30 . SING C31 C29 no N 30 . 50285 KP5 31 . SING C31 O32 no N 31 . 50285 KP5 32 . SING C18 C23 yes N 32 . 50285 KP5 33 . DOUB C20 C21 yes N 33 . 50285 KP5 34 . SING C29 O30 no N 34 . 50285 KP5 35 . SING C23 F24 no N 35 . 50285 KP5 36 . DOUB C23 C22 yes N 36 . 50285 KP5 37 . SING C21 C22 yes N 37 . 50285 KP5 38 . SING C10 H101 no N 38 . 50285 KP5 39 . SING C10 H102 no N 39 . 50285 KP5 40 . SING C20 H201 no N 40 . 50285 KP5 41 . SING C21 H211 no N 41 . 50285 KP5 42 . SING C22 H221 no N 42 . 50285 KP5 43 . SING C02 H022 no N 43 . 50285 KP5 44 . SING C02 H021 no N 44 . 50285 KP5 45 . SING C03 H031 no N 45 . 50285 KP5 46 . SING C05 H051 no N 46 . 50285 KP5 47 . SING C07 H071 no N 47 . 50285 KP5 48 . SING C09 H091 no N 48 . 50285 KP5 49 . SING C12 H121 no N 49 . 50285 KP5 50 . SING C14 H141 no N 50 . 50285 KP5 51 . SING C16 H161 no N 51 . 50285 KP5 52 . SING C19 H191 no N 52 . 50285 KP5 53 . SING C27 H271 no N 53 . 50285 KP5 54 . SING C29 H291 no N 54 . 50285 KP5 55 . SING C31 H311 no N 55 . 50285 KP5 56 . SING C33 H331 no N 56 . 50285 KP5 57 . SING O01 H011 no N 57 . 50285 KP5 58 . SING O11 H111 no N 58 . 50285 KP5 59 . SING O13 H131 no N 59 . 50285 KP5 60 . SING O28 H281 no N 60 . 50285 KP5 61 . SING O30 H301 no N 61 . 50285 KP5 62 . SING O32 H321 no N 62 . 50285 KP5 63 . SING O34 H341 no N 63 . 50285 KP5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50285 _Sample.ID 1 _Sample.Name 'Gal3C-O 15N' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Galectin-3C '[U-100% 15N]' . . 1 $entity_1 . . 0.85 0.8 0.9 mM . . . . 50285 1 2 'ligand O' 'natural abundance' . . 2 $entity_KP5 . . 0.83 . . mM 0.06 . . . 50285 1 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50285 1 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50285 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50285 _Sample.ID 2 _Sample.Name 'Gal3C-O 15N13C' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Galectin-3C '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.85 0.8 0.9 mM . . . . 50285 2 2 'ligand M' 'natural abundance' . . 2 $entity_KP5 . . 0.83 . . mM 0.06 . . . 50285 2 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50285 2 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50285 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50285 _Sample.ID 3 _Sample.Name 'Gal3C-O 15N13C2D' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Galectin-3C '[U-100% 13C; U-100% 15N; U-60% 2H]' . . 1 $entity_1 . . 0.85 0.8 0.9 mM . . . . 50285 3 2 'ligand O' 'natural abundance' . . 2 $entity_KP5 . . 0.83 . . mM 0.06 . . . 50285 3 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50285 3 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50285 3 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 50285 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Relaxation data collection conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 0.1 pH 50285 1 temperature 301 0.3 K 50285 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50285 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50285 1 'data analysis' . 50285 1 'peak picking' . 50285 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50285 _Software.ID 2 _Software.Type . _Software.Name Chimera _Software.Version 1.13 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50285 2 'geometry optimization' . 50285 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50285 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50285 3 processing . 50285 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50285 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50285 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50285 _Software.ID 5 _Software.Type . _Software.Name PiNT _Software.Version 2.1.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 50285 5 'peak picking' . 50285 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 50285 _Software.ID 6 _Software.Type . _Software.Name Relax _Software.Version 4.0.320 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50285 6 refinement . 50285 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 50285 _Software.ID 7 _Software.Type . _Software.Name Matlab _Software.Version 2018b _Software.DOI . _Software.Details 'In-house MATLAB routines employing the fmincon function to find the minimum of a constrained nonlinear multivariable function.' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50285 7 'model-free fitting' . 50285 7 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 50285 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '500 MHz (Lund)' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50285 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '600 MHz (Lund)' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50285 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name '800 MHz (Goteborg)' _NMR_spectrometer.Details 'at Swedish NMR center' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50285 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50285 1 2 'T1/R1 relaxation 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50285 1 3 'T1/R1 relaxation 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 4 'T1/R1 relaxation 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50285 1 5 'T2/R2 relaxation 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50285 1 6 'T2/R2 relaxation 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 7 'T2/R2 relaxation 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50285 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 9 '1H-15N heteronoe 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50285 1 10 '1H-15N heteronoe 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 11 '1H-15N heteronoe 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50285 1 12 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50285 1 13 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 14 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 15 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 16 'R1(Dz)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50285 1 17 'R1(Dz)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 18 'R2(D+)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50285 1 19 'R2(D+)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 20 'R(3Dz^2-2)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50285 1 21 'R(3Dz^2-2)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 22 'R(D+Dz + DzD+)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50285 1 23 'R(D+Dz + DzD+)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 1 24 '3D CCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50285 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 50285 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '15N-HSQC O-Gal3C' _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 H 1 water protons . . . . ppm 4.746 internal indirect 1 . . . . . 50285 1 N 15 water protons . . . . ppm 4.746 internal indirect 0.1013 . . . . . 50285 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 50285 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name '13C-HSQC O-Gal3C' _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 water protons . . . . ppm 4.746 internal indirect 0.2514 . . . . . 50285 2 H 1 water protons . . . . ppm 4.746 internal indirect 1 . . . . . 50285 2 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 50285 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'O-complex 13C-HSCQ' _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 13 '3D HNCACB' . . . 50285 1 14 '3D CBCA(CO)NH' . . . 50285 1 15 '3D HCCH-TOCSY' . . . 50285 1 16 '2D 1H-13C HSQC aliphatic' . . . 50285 1 17 '2D 1H-15N HSQC' . . . 50285 1 18 '3D CCH-TOCSY' . . . 50285 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 . . 50285 1 3 $software_3 . . 50285 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 2 2 LEU HD11 H 1 0.2231245 . . . . . . . . 114 LEU HD1 . 50285 1 2 . 1 . 1 2 2 LEU HD12 H 1 0.2231245 . . . . . . . . 114 LEU HD1 . 50285 1 3 . 1 . 1 2 2 LEU HD13 H 1 0.2231245 . . . . . . . . 114 LEU HD1 . 50285 1 4 . 1 . 1 2 2 LEU HD21 H 1 0.6935781 . . . . . . . . 114 LEU HD2 . 50285 1 5 . 1 . 1 2 2 LEU HD22 H 1 0.6935781 . . . . . . . . 114 LEU HD2 . 50285 1 6 . 1 . 1 2 2 LEU HD23 H 1 0.6935781 . . . . . . . . 114 LEU HD2 . 50285 1 7 . 1 . 1 2 2 LEU CD1 C 13 23.7039000 . . . . . . . . 114 LEU CD1 . 50285 1 8 . 1 . 1 2 2 LEU CD2 C 13 21.9783400 . . . . . . . . 114 LEU CD2 . 50285 1 9 . 1 . 1 3 3 ILE HG21 H 1 0.9430940 . . . . . . . . 115 ILE HG2 . 50285 1 10 . 1 . 1 3 3 ILE HG22 H 1 0.9430940 . . . . . . . . 115 ILE HG2 . 50285 1 11 . 1 . 1 3 3 ILE HG23 H 1 0.9430940 . . . . . . . . 115 ILE HG2 . 50285 1 12 . 1 . 1 3 3 ILE HD11 H 1 0.9116358 . . . . . . . . 115 ILE HD1 . 50285 1 13 . 1 . 1 3 3 ILE HD12 H 1 0.9116358 . . . . . . . . 115 ILE HD1 . 50285 1 14 . 1 . 1 3 3 ILE HD13 H 1 0.9116358 . . . . . . . . 115 ILE HD1 . 50285 1 15 . 1 . 1 3 3 ILE CG2 C 13 17.2943100 . . . . . . . . 115 ILE CG2 . 50285 1 16 . 1 . 1 3 3 ILE CD1 C 13 12.2973900 . . . . . . . . 115 ILE CD1 . 50285 1 17 . 1 . 1 4 4 VAL HG11 H 1 1.0871650 . . . . . . . . 116 VAL HG1 . 50285 1 18 . 1 . 1 4 4 VAL HG12 H 1 1.0871650 . . . . . . . . 116 VAL HG1 . 50285 1 19 . 1 . 1 4 4 VAL HG13 H 1 1.0871650 . . . . . . . . 116 VAL HG1 . 50285 1 20 . 1 . 1 4 4 VAL HG21 H 1 1.1553890 . . . . . . . . 116 VAL HG2 . 50285 1 21 . 1 . 1 4 4 VAL HG22 H 1 1.1553890 . . . . . . . . 116 VAL HG2 . 50285 1 22 . 1 . 1 4 4 VAL HG23 H 1 1.1553890 . . . . . . . . 116 VAL HG2 . 50285 1 23 . 1 . 1 4 4 VAL CG1 C 13 21.6012100 . . . . . . . . 116 VAL CG1 . 50285 1 24 . 1 . 1 4 4 VAL CG2 C 13 21.4167600 . . . . . . . . 116 VAL CG2 . 50285 1 25 . 1 . 1 8 8 LEU HD11 H 1 0.8278803 . . . . . . . . 120 LEU HD1 . 50285 1 26 . 1 . 1 8 8 LEU HD12 H 1 0.8278803 . . . . . . . . 120 LEU HD1 . 50285 1 27 . 1 . 1 8 8 LEU HD13 H 1 0.8278803 . . . . . . . . 120 LEU HD1 . 50285 1 28 . 1 . 1 8 8 LEU HD21 H 1 1.1847170 . . . . . . . . 120 LEU HD2 . 50285 1 29 . 1 . 1 8 8 LEU HD22 H 1 1.1847170 . . . . . . . . 120 LEU HD2 . 50285 1 30 . 1 . 1 8 8 LEU HD23 H 1 1.1847170 . . . . . . . . 120 LEU HD2 . 50285 1 31 . 1 . 1 8 8 LEU CD1 C 13 26.4220200 . . . . . . . . 120 LEU CD1 . 50285 1 32 . 1 . 1 8 8 LEU CD2 C 13 24.0717100 . . . . . . . . 120 LEU CD2 . 50285 1 33 . 1 . 1 10 10 LEU HD11 H 1 0.5032817 . . . . . . . . 122 LEU HD1 . 50285 1 34 . 1 . 1 10 10 LEU HD12 H 1 0.5032817 . . . . . . . . 122 LEU HD1 . 50285 1 35 . 1 . 1 10 10 LEU HD13 H 1 0.5032817 . . . . . . . . 122 LEU HD1 . 50285 1 36 . 1 . 1 10 10 LEU HD21 H 1 0.6992467 . . . . . . . . 122 LEU HD2 . 50285 1 37 . 1 . 1 10 10 LEU HD22 H 1 0.6992467 . . . . . . . . 122 LEU HD2 . 50285 1 38 . 1 . 1 10 10 LEU HD23 H 1 0.6992467 . . . . . . . . 122 LEU HD2 . 50285 1 39 . 1 . 1 10 10 LEU CD1 C 13 23.1671200 . . . . . . . . 122 LEU CD1 . 50285 1 40 . 1 . 1 10 10 LEU CD2 C 13 26.1181900 . . . . . . . . 122 LEU CD2 . 50285 1 41 . 1 . 1 14 14 VAL HG11 H 1 0.9785934 . . . . . . . . 126 VAL HG1 . 50285 1 42 . 1 . 1 14 14 VAL HG12 H 1 0.9785934 . . . . . . . . 126 VAL HG1 . 50285 1 43 . 1 . 1 14 14 VAL HG13 H 1 0.9785934 . . . . . . . . 126 VAL HG1 . 50285 1 44 . 1 . 1 14 14 VAL HG21 H 1 0.9919996 . . . . . . . . 126 VAL HG2 . 50285 1 45 . 1 . 1 14 14 VAL HG22 H 1 0.9919996 . . . . . . . . 126 VAL HG2 . 50285 1 46 . 1 . 1 14 14 VAL HG23 H 1 0.9919996 . . . . . . . . 126 VAL HG2 . 50285 1 47 . 1 . 1 14 14 VAL CG1 C 13 22.1327300 . . . . . . . . 126 VAL CG1 . 50285 1 48 . 1 . 1 14 14 VAL CG2 C 13 23.5176600 . . . . . . . . 126 VAL CG2 . 50285 1 49 . 1 . 1 15 15 VAL HG11 H 1 0.7900494 . . . . . . . . 127 VAL HG1 . 50285 1 50 . 1 . 1 15 15 VAL HG12 H 1 0.7900494 . . . . . . . . 127 VAL HG1 . 50285 1 51 . 1 . 1 15 15 VAL HG13 H 1 0.7900494 . . . . . . . . 127 VAL HG1 . 50285 1 52 . 1 . 1 15 15 VAL HG21 H 1 0.8744995 . . . . . . . . 127 VAL HG2 . 50285 1 53 . 1 . 1 15 15 VAL HG22 H 1 0.8744995 . . . . . . . . 127 VAL HG2 . 50285 1 54 . 1 . 1 15 15 VAL HG23 H 1 0.8744995 . . . . . . . . 127 VAL HG2 . 50285 1 55 . 1 . 1 15 15 VAL CG1 C 13 19.4811900 . . . . . . . . 127 VAL CG1 . 50285 1 56 . 1 . 1 15 15 VAL CG2 C 13 21.0769800 . . . . . . . . 127 VAL CG2 . 50285 1 57 . 1 . 1 18 18 MET HE1 H 1 1.7381330 . . . . . . . . 130 MET HE . 50285 1 58 . 1 . 1 18 18 MET HE2 H 1 1.7381330 . . . . . . . . 130 MET HE . 50285 1 59 . 1 . 1 18 18 MET HE3 H 1 1.7381330 . . . . . . . . 130 MET HE . 50285 1 60 . 1 . 1 18 18 MET CE C 13 17.3452900 . . . . . . . . 130 MET CE . 50285 1 61 . 1 . 1 19 19 LEU HD11 H 1 0.7838397 . . . . . . . . 131 LEU HD1 . 50285 1 62 . 1 . 1 19 19 LEU HD12 H 1 0.7838397 . . . . . . . . 131 LEU HD1 . 50285 1 63 . 1 . 1 19 19 LEU HD13 H 1 0.7838397 . . . . . . . . 131 LEU HD1 . 50285 1 64 . 1 . 1 19 19 LEU HD21 H 1 0.8139032 . . . . . . . . 131 LEU HD2 . 50285 1 65 . 1 . 1 19 19 LEU HD22 H 1 0.8139032 . . . . . . . . 131 LEU HD2 . 50285 1 66 . 1 . 1 19 19 LEU HD23 H 1 0.8139032 . . . . . . . . 131 LEU HD2 . 50285 1 67 . 1 . 1 19 19 LEU CD1 C 13 25.9064400 . . . . . . . . 131 LEU CD1 . 50285 1 68 . 1 . 1 19 19 LEU CD2 C 13 23.7463300 . . . . . . . . 131 LEU CD2 . 50285 1 69 . 1 . 1 20 20 ILE HG21 H 1 0.8864484 . . . . . . . . 132 ILE HG2 . 50285 1 70 . 1 . 1 20 20 ILE HG22 H 1 0.8864484 . . . . . . . . 132 ILE HG2 . 50285 1 71 . 1 . 1 20 20 ILE HG23 H 1 0.8864484 . . . . . . . . 132 ILE HG2 . 50285 1 72 . 1 . 1 20 20 ILE HD11 H 1 1.1592630 . . . . . . . . 132 ILE HD1 . 50285 1 73 . 1 . 1 20 20 ILE HD12 H 1 1.1592630 . . . . . . . . 132 ILE HD1 . 50285 1 74 . 1 . 1 20 20 ILE HD13 H 1 1.1592630 . . . . . . . . 132 ILE HD1 . 50285 1 75 . 1 . 1 20 20 ILE CG2 C 13 17.7179600 . . . . . . . . 132 ILE CG2 . 50285 1 76 . 1 . 1 20 20 ILE CD1 C 13 15.1721400 . . . . . . . . 132 ILE CD1 . 50285 1 77 . 1 . 1 21 21 THR HG21 H 1 1.0713500 . . . . . . . . 133 THR HG2 . 50285 1 78 . 1 . 1 21 21 THR HG22 H 1 1.0713500 . . . . . . . . 133 THR HG2 . 50285 1 79 . 1 . 1 21 21 THR HG23 H 1 1.0713500 . . . . . . . . 133 THR HG2 . 50285 1 80 . 1 . 1 21 21 THR CG2 C 13 21.0613200 . . . . . . . . 133 THR CG2 . 50285 1 81 . 1 . 1 22 22 ILE HG21 H 1 0.9722828 . . . . . . . . 134 ILE HG2 . 50285 1 82 . 1 . 1 22 22 ILE HG22 H 1 0.9722828 . . . . . . . . 134 ILE HG2 . 50285 1 83 . 1 . 1 22 22 ILE HG23 H 1 0.9722828 . . . . . . . . 134 ILE HG2 . 50285 1 84 . 1 . 1 22 22 ILE HD11 H 1 0.7801273 . . . . . . . . 134 ILE HD1 . 50285 1 85 . 1 . 1 22 22 ILE HD12 H 1 0.7801273 . . . . . . . . 134 ILE HD1 . 50285 1 86 . 1 . 1 22 22 ILE HD13 H 1 0.7801273 . . . . . . . . 134 ILE HD1 . 50285 1 87 . 1 . 1 22 22 ILE CG2 C 13 18.4553100 . . . . . . . . 134 ILE CG2 . 50285 1 88 . 1 . 1 22 22 ILE CD1 C 13 14.4409300 . . . . . . . . 134 ILE CD1 . 50285 1 89 . 1 . 1 23 23 LEU HD11 H 1 0.7905027 . . . . . . . . 135 LEU HD1 . 50285 1 90 . 1 . 1 23 23 LEU HD12 H 1 0.7905027 . . . . . . . . 135 LEU HD1 . 50285 1 91 . 1 . 1 23 23 LEU HD13 H 1 0.7905027 . . . . . . . . 135 LEU HD1 . 50285 1 92 . 1 . 1 23 23 LEU HD21 H 1 0.8646510 . . . . . . . . 135 LEU HD2 . 50285 1 93 . 1 . 1 23 23 LEU HD22 H 1 0.8646510 . . . . . . . . 135 LEU HD2 . 50285 1 94 . 1 . 1 23 23 LEU HD23 H 1 0.8646510 . . . . . . . . 135 LEU HD2 . 50285 1 95 . 1 . 1 23 23 LEU CD1 C 13 24.7633200 . . . . . . . . 135 LEU CD1 . 50285 1 96 . 1 . 1 23 23 LEU CD2 C 13 23.7811200 . . . . . . . . 135 LEU CD2 . 50285 1 97 . 1 . 1 25 25 THR HG21 H 1 0.9502797 . . . . . . . . 137 THR HG2 . 50285 1 98 . 1 . 1 25 25 THR HG22 H 1 0.9502797 . . . . . . . . 137 THR HG2 . 50285 1 99 . 1 . 1 25 25 THR HG23 H 1 0.9502797 . . . . . . . . 137 THR HG2 . 50285 1 100 . 1 . 1 25 25 THR CG2 C 13 21.3046500 . . . . . . . . 137 THR CG2 . 50285 1 101 . 1 . 1 26 26 VAL HG11 H 1 1.0228420 . . . . . . . . 138 VAL HG1 . 50285 1 102 . 1 . 1 26 26 VAL HG12 H 1 1.0228420 . . . . . . . . 138 VAL HG1 . 50285 1 103 . 1 . 1 26 26 VAL HG13 H 1 1.0228420 . . . . . . . . 138 VAL HG1 . 50285 1 104 . 1 . 1 26 26 VAL HG21 H 1 1.2626930 . . . . . . . . 138 VAL HG2 . 50285 1 105 . 1 . 1 26 26 VAL HG22 H 1 1.2626930 . . . . . . . . 138 VAL HG2 . 50285 1 106 . 1 . 1 26 26 VAL HG23 H 1 1.2626930 . . . . . . . . 138 VAL HG2 . 50285 1 107 . 1 . 1 26 26 VAL CG1 C 13 23.8351900 . . . . . . . . 138 VAL CG1 . 50285 1 108 . 1 . 1 26 26 VAL CG2 C 13 24.2449700 . . . . . . . . 138 VAL CG2 . 50285 1 109 . 1 . 1 30 30 ALA HB1 H 1 0.5517293 . . . . . . . . 142 ALA HB . 50285 1 110 . 1 . 1 30 30 ALA HB2 H 1 0.5517293 . . . . . . . . 142 ALA HB . 50285 1 111 . 1 . 1 30 30 ALA HB3 H 1 0.5517293 . . . . . . . . 142 ALA HB . 50285 1 112 . 1 . 1 30 30 ALA CB C 13 19.9557300 . . . . . . . . 142 ALA CB . 50285 1 113 . 1 . 1 33 33 ILE HG21 H 1 0.5293417 . . . . . . . . 145 ILE HG2 . 50285 1 114 . 1 . 1 33 33 ILE HG22 H 1 0.5293417 . . . . . . . . 145 ILE HG2 . 50285 1 115 . 1 . 1 33 33 ILE HG23 H 1 0.5293417 . . . . . . . . 145 ILE HG2 . 50285 1 116 . 1 . 1 33 33 ILE HD11 H 1 -0.0821400 . . . . . . . . 145 ILE HD1 . 50285 1 117 . 1 . 1 33 33 ILE HD12 H 1 -0.0821400 . . . . . . . . 145 ILE HD1 . 50285 1 118 . 1 . 1 33 33 ILE HD13 H 1 -0.0821400 . . . . . . . . 145 ILE HD1 . 50285 1 119 . 1 . 1 33 33 ILE CG2 C 13 15.0720300 . . . . . . . . 145 ILE CG2 . 50285 1 120 . 1 . 1 33 33 ILE CD1 C 13 13.1866600 . . . . . . . . 145 ILE CD1 . 50285 1 121 . 1 . 1 34 34 ALA HB1 H 1 0.8127186 . . . . . . . . 146 ALA HB . 50285 1 122 . 1 . 1 34 34 ALA HB2 H 1 0.8127186 . . . . . . . . 146 ALA HB . 50285 1 123 . 1 . 1 34 34 ALA HB3 H 1 0.8127186 . . . . . . . . 146 ALA HB . 50285 1 124 . 1 . 1 34 34 ALA CB C 13 21.2352600 . . . . . . . . 146 ALA CB . 50285 1 125 . 1 . 1 35 35 LEU HD11 H 1 0.6250488 . . . . . . . . 147 LEU HD1 . 50285 1 126 . 1 . 1 35 35 LEU HD12 H 1 0.6250488 . . . . . . . . 147 LEU HD1 . 50285 1 127 . 1 . 1 35 35 LEU HD13 H 1 0.6250488 . . . . . . . . 147 LEU HD1 . 50285 1 128 . 1 . 1 35 35 LEU HD21 H 1 0.7029242 . . . . . . . . 147 LEU HD2 . 50285 1 129 . 1 . 1 35 35 LEU HD22 H 1 0.7029242 . . . . . . . . 147 LEU HD2 . 50285 1 130 . 1 . 1 35 35 LEU HD23 H 1 0.7029242 . . . . . . . . 147 LEU HD2 . 50285 1 131 . 1 . 1 35 35 LEU CD1 C 13 23.7139100 . . . . . . . . 147 LEU CD1 . 50285 1 132 . 1 . 1 35 35 LEU CD2 C 13 25.0050500 . . . . . . . . 147 LEU CD2 . 50285 1 133 . 1 . 1 43 43 VAL HG11 H 1 0.7114655 . . . . . . . . 155 VAL HG1 . 50285 1 134 . 1 . 1 43 43 VAL HG12 H 1 0.7114655 . . . . . . . . 155 VAL HG1 . 50285 1 135 . 1 . 1 43 43 VAL HG13 H 1 0.7114655 . . . . . . . . 155 VAL HG1 . 50285 1 136 . 1 . 1 43 43 VAL HG21 H 1 1.1172560 . . . . . . . . 155 VAL HG2 . 50285 1 137 . 1 . 1 43 43 VAL HG22 H 1 1.1172560 . . . . . . . . 155 VAL HG2 . 50285 1 138 . 1 . 1 43 43 VAL HG23 H 1 1.1172560 . . . . . . . . 155 VAL HG2 . 50285 1 139 . 1 . 1 43 43 VAL CG1 C 13 19.8064000 . . . . . . . . 155 VAL CG1 . 50285 1 140 . 1 . 1 43 43 VAL CG2 C 13 22.3695000 . . . . . . . . 155 VAL CG2 . 50285 1 141 . 1 . 1 44 44 ALA HB1 H 1 1.5151520 . . . . . . . . 156 ALA HB . 50285 1 142 . 1 . 1 44 44 ALA HB2 H 1 1.5151520 . . . . . . . . 156 ALA HB . 50285 1 143 . 1 . 1 44 44 ALA HB3 H 1 1.5151520 . . . . . . . . 156 ALA HB . 50285 1 144 . 1 . 1 44 44 ALA CB C 13 19.1281100 . . . . . . . . 156 ALA CB . 50285 1 145 . 1 . 1 58 58 VAL HG11 H 1 0.6994007 . . . . . . . . 170 VAL HG1 . 50285 1 146 . 1 . 1 58 58 VAL HG12 H 1 0.6994007 . . . . . . . . 170 VAL HG1 . 50285 1 147 . 1 . 1 58 58 VAL HG13 H 1 0.6994007 . . . . . . . . 170 VAL HG1 . 50285 1 148 . 1 . 1 58 58 VAL HG21 H 1 0.8414937 . . . . . . . . 170 VAL HG2 . 50285 1 149 . 1 . 1 58 58 VAL HG22 H 1 0.8414937 . . . . . . . . 170 VAL HG2 . 50285 1 150 . 1 . 1 58 58 VAL HG23 H 1 0.8414937 . . . . . . . . 170 VAL HG2 . 50285 1 151 . 1 . 1 58 58 VAL CG1 C 13 18.9765000 . . . . . . . . 170 VAL CG1 . 50285 1 152 . 1 . 1 58 58 VAL CG2 C 13 20.7896600 . . . . . . . . 170 VAL CG2 . 50285 1 153 . 1 . 1 59 59 ILE HG21 H 1 0.1123356 . . . . . . . . 171 ILE HG2 . 50285 1 154 . 1 . 1 59 59 ILE HG22 H 1 0.1123356 . . . . . . . . 171 ILE HG2 . 50285 1 155 . 1 . 1 59 59 ILE HG23 H 1 0.1123356 . . . . . . . . 171 ILE HG2 . 50285 1 156 . 1 . 1 59 59 ILE HD11 H 1 0.7908660 . . . . . . . . 171 ILE HD1 . 50285 1 157 . 1 . 1 59 59 ILE HD12 H 1 0.7908660 . . . . . . . . 171 ILE HD1 . 50285 1 158 . 1 . 1 59 59 ILE HD13 H 1 0.7908660 . . . . . . . . 171 ILE HD1 . 50285 1 159 . 1 . 1 59 59 ILE CG2 C 13 17.4449100 . . . . . . . . 171 ILE CG2 . 50285 1 160 . 1 . 1 59 59 ILE CD1 C 13 14.6258400 . . . . . . . . 171 ILE CD1 . 50285 1 161 . 1 . 1 60 60 VAL HG11 H 1 0.7069342 . . . . . . . . 172 VAL HG1 . 50285 1 162 . 1 . 1 60 60 VAL HG12 H 1 0.7069342 . . . . . . . . 172 VAL HG1 . 50285 1 163 . 1 . 1 60 60 VAL HG13 H 1 0.7069342 . . . . . . . . 172 VAL HG1 . 50285 1 164 . 1 . 1 60 60 VAL HG21 H 1 0.8000593 . . . . . . . . 172 VAL HG2 . 50285 1 165 . 1 . 1 60 60 VAL HG22 H 1 0.8000593 . . . . . . . . 172 VAL HG2 . 50285 1 166 . 1 . 1 60 60 VAL HG23 H 1 0.8000593 . . . . . . . . 172 VAL HG2 . 50285 1 167 . 1 . 1 60 60 VAL CG1 C 13 21.0179200 . . . . . . . . 172 VAL CG1 . 50285 1 168 . 1 . 1 60 60 VAL CG2 C 13 21.4654700 . . . . . . . . 172 VAL CG2 . 50285 1 169 . 1 . 1 63 63 THR HG21 H 1 1.4404170 . . . . . . . . 175 THR HG2 . 50285 1 170 . 1 . 1 63 63 THR HG22 H 1 1.4404170 . . . . . . . . 175 THR HG2 . 50285 1 171 . 1 . 1 63 63 THR HG23 H 1 1.4404170 . . . . . . . . 175 THR HG2 . 50285 1 172 . 1 . 1 63 63 THR CG2 C 13 21.1706500 . . . . . . . . 175 THR CG2 . 50285 1 173 . 1 . 1 65 65 LEU HD11 H 1 0.6852450 . . . . . . . . 177 LEU HD1 . 50285 1 174 . 1 . 1 65 65 LEU HD12 H 1 0.6852450 . . . . . . . . 177 LEU HD1 . 50285 1 175 . 1 . 1 65 65 LEU HD13 H 1 0.6852450 . . . . . . . . 177 LEU HD1 . 50285 1 176 . 1 . 1 65 65 LEU HD21 H 1 0.7794568 . . . . . . . . 177 LEU HD2 . 50285 1 177 . 1 . 1 65 65 LEU HD22 H 1 0.7794568 . . . . . . . . 177 LEU HD2 . 50285 1 178 . 1 . 1 65 65 LEU HD23 H 1 0.7794568 . . . . . . . . 177 LEU HD2 . 50285 1 179 . 1 . 1 65 65 LEU CD1 C 13 22.8450300 . . . . . . . . 177 LEU CD1 . 50285 1 180 . 1 . 1 65 65 LEU CD2 C 13 24.6736300 . . . . . . . . 177 LEU CD2 . 50285 1 181 . 1 . 1 77 77 VAL HG11 H 1 0.7941428 . . . . . . . . 189 VAL HG1 . 50285 1 182 . 1 . 1 77 77 VAL HG12 H 1 0.7941428 . . . . . . . . 189 VAL HG1 . 50285 1 183 . 1 . 1 77 77 VAL HG13 H 1 0.7941428 . . . . . . . . 189 VAL HG1 . 50285 1 184 . 1 . 1 77 77 VAL HG21 H 1 0.9896327 . . . . . . . . 189 VAL HG2 . 50285 1 185 . 1 . 1 77 77 VAL HG22 H 1 0.9896327 . . . . . . . . 189 VAL HG2 . 50285 1 186 . 1 . 1 77 77 VAL HG23 H 1 0.9896327 . . . . . . . . 189 VAL HG2 . 50285 1 187 . 1 . 1 77 77 VAL CG1 C 13 20.8325300 . . . . . . . . 189 VAL CG1 . 50285 1 188 . 1 . 1 77 77 VAL CG2 C 13 21.1116600 . . . . . . . . 189 VAL CG2 . 50285 1 189 . 1 . 1 88 88 ILE HG21 H 1 0.6098434 . . . . . . . . 200 ILE HG2 . 50285 1 190 . 1 . 1 88 88 ILE HG22 H 1 0.6098434 . . . . . . . . 200 ILE HG2 . 50285 1 191 . 1 . 1 88 88 ILE HG23 H 1 0.6098434 . . . . . . . . 200 ILE HG2 . 50285 1 192 . 1 . 1 88 88 ILE HD11 H 1 0.6886846 . . . . . . . . 200 ILE HD1 . 50285 1 193 . 1 . 1 88 88 ILE HD12 H 1 0.6886846 . . . . . . . . 200 ILE HD1 . 50285 1 194 . 1 . 1 88 88 ILE HD13 H 1 0.6886846 . . . . . . . . 200 ILE HD1 . 50285 1 195 . 1 . 1 88 88 ILE CG2 C 13 17.0546900 . . . . . . . . 200 ILE CG2 . 50285 1 196 . 1 . 1 88 88 ILE CD1 C 13 13.8928900 . . . . . . . . 200 ILE CD1 . 50285 1 197 . 1 . 1 90 90 VAL HG11 H 1 0.8013581 . . . . . . . . 202 VAL HG1 . 50285 1 198 . 1 . 1 90 90 VAL HG12 H 1 0.8013581 . . . . . . . . 202 VAL HG1 . 50285 1 199 . 1 . 1 90 90 VAL HG13 H 1 0.8013581 . . . . . . . . 202 VAL HG1 . 50285 1 200 . 1 . 1 90 90 VAL HG21 H 1 1.0368590 . . . . . . . . 202 VAL HG2 . 50285 1 201 . 1 . 1 90 90 VAL HG22 H 1 1.0368590 . . . . . . . . 202 VAL HG2 . 50285 1 202 . 1 . 1 90 90 VAL HG23 H 1 1.0368590 . . . . . . . . 202 VAL HG2 . 50285 1 203 . 1 . 1 90 90 VAL CG1 C 13 19.5959000 . . . . . . . . 202 VAL CG1 . 50285 1 204 . 1 . 1 90 90 VAL CG2 C 13 21.6498700 . . . . . . . . 202 VAL CG2 . 50285 1 205 . 1 . 1 91 91 LEU HD11 H 1 0.8393434 . . . . . . . . 203 LEU HD1 . 50285 1 206 . 1 . 1 91 91 LEU HD12 H 1 0.8393434 . . . . . . . . 203 LEU HD1 . 50285 1 207 . 1 . 1 91 91 LEU HD13 H 1 0.8393434 . . . . . . . . 203 LEU HD1 . 50285 1 208 . 1 . 1 91 91 LEU HD21 H 1 0.8526150 . . . . . . . . 203 LEU HD2 . 50285 1 209 . 1 . 1 91 91 LEU HD22 H 1 0.8526150 . . . . . . . . 203 LEU HD2 . 50285 1 210 . 1 . 1 91 91 LEU HD23 H 1 0.8526150 . . . . . . . . 203 LEU HD2 . 50285 1 211 . 1 . 1 91 91 LEU CD1 C 13 22.9041000 . . . . . . . . 203 LEU CD1 . 50285 1 212 . 1 . 1 91 91 LEU CD2 C 13 25.9644400 . . . . . . . . 203 LEU CD2 . 50285 1 213 . 1 . 1 92 92 VAL HG11 H 1 0.3803483 . . . . . . . . 204 VAL HG1 . 50285 1 214 . 1 . 1 92 92 VAL HG12 H 1 0.3803483 . . . . . . . . 204 VAL HG1 . 50285 1 215 . 1 . 1 92 92 VAL HG13 H 1 0.3803483 . . . . . . . . 204 VAL HG1 . 50285 1 216 . 1 . 1 92 92 VAL HG21 H 1 1.0138100 . . . . . . . . 204 VAL HG2 . 50285 1 217 . 1 . 1 92 92 VAL HG22 H 1 1.0138100 . . . . . . . . 204 VAL HG2 . 50285 1 218 . 1 . 1 92 92 VAL HG23 H 1 1.0138100 . . . . . . . . 204 VAL HG2 . 50285 1 219 . 1 . 1 92 92 VAL CG1 C 13 20.9605400 . . . . . . . . 204 VAL CG1 . 50285 1 220 . 1 . 1 92 92 VAL CG2 C 13 20.0725600 . . . . . . . . 204 VAL CG2 . 50285 1 221 . 1 . 1 99 99 VAL HG11 H 1 0.4151455 . . . . . . . . 211 VAL HG1 . 50285 1 222 . 1 . 1 99 99 VAL HG12 H 1 0.4151455 . . . . . . . . 211 VAL HG1 . 50285 1 223 . 1 . 1 99 99 VAL HG13 H 1 0.4151455 . . . . . . . . 211 VAL HG1 . 50285 1 224 . 1 . 1 99 99 VAL HG21 H 1 0.7682055 . . . . . . . . 211 VAL HG2 . 50285 1 225 . 1 . 1 99 99 VAL HG22 H 1 0.7682055 . . . . . . . . 211 VAL HG2 . 50285 1 226 . 1 . 1 99 99 VAL HG23 H 1 0.7682055 . . . . . . . . 211 VAL HG2 . 50285 1 227 . 1 . 1 99 99 VAL CG1 C 13 20.7479000 . . . . . . . . 211 VAL CG1 . 50285 1 228 . 1 . 1 99 99 VAL CG2 C 13 21.0269300 . . . . . . . . 211 VAL CG2 . 50285 1 229 . 1 . 1 100 100 ALA HB1 H 1 1.2572970 . . . . . . . . 212 ALA HB . 50285 1 230 . 1 . 1 100 100 ALA HB2 H 1 1.2572970 . . . . . . . . 212 ALA HB . 50285 1 231 . 1 . 1 100 100 ALA HB3 H 1 1.2572970 . . . . . . . . 212 ALA HB . 50285 1 232 . 1 . 1 100 100 ALA CB C 13 21.8322500 . . . . . . . . 212 ALA CB . 50285 1 233 . 1 . 1 101 101 VAL HG11 H 1 0.2789258 . . . . . . . . 213 VAL HG1 . 50285 1 234 . 1 . 1 101 101 VAL HG12 H 1 0.2789258 . . . . . . . . 213 VAL HG1 . 50285 1 235 . 1 . 1 101 101 VAL HG13 H 1 0.2789258 . . . . . . . . 213 VAL HG1 . 50285 1 236 . 1 . 1 101 101 VAL HG21 H 1 0.6985097 . . . . . . . . 213 VAL HG2 . 50285 1 237 . 1 . 1 101 101 VAL HG22 H 1 0.6985097 . . . . . . . . 213 VAL HG2 . 50285 1 238 . 1 . 1 101 101 VAL HG23 H 1 0.6985097 . . . . . . . . 213 VAL HG2 . 50285 1 239 . 1 . 1 101 101 VAL CG1 C 13 20.1704400 . . . . . . . . 213 VAL CG1 . 50285 1 240 . 1 . 1 101 101 VAL CG2 C 13 22.9646700 . . . . . . . . 213 VAL CG2 . 50285 1 241 . 1 . 1 104 104 ALA HB1 H 1 1.3373140 . . . . . . . . 216 ALA HB . 50285 1 242 . 1 . 1 104 104 ALA HB2 H 1 1.3373140 . . . . . . . . 216 ALA HB . 50285 1 243 . 1 . 1 104 104 ALA HB3 H 1 1.3373140 . . . . . . . . 216 ALA HB . 50285 1 244 . 1 . 1 104 104 ALA CB C 13 20.6667600 . . . . . . . . 216 ALA CB . 50285 1 245 . 1 . 1 106 106 LEU HD11 H 1 0.8108156 . . . . . . . . 218 LEU HD1 . 50285 1 246 . 1 . 1 106 106 LEU HD12 H 1 0.8108156 . . . . . . . . 218 LEU HD1 . 50285 1 247 . 1 . 1 106 106 LEU HD13 H 1 0.8108156 . . . . . . . . 218 LEU HD1 . 50285 1 248 . 1 . 1 106 106 LEU HD21 H 1 0.8299190 . . . . . . . . 218 LEU HD2 . 50285 1 249 . 1 . 1 106 106 LEU HD22 H 1 0.8299190 . . . . . . . . 218 LEU HD2 . 50285 1 250 . 1 . 1 106 106 LEU HD23 H 1 0.8299190 . . . . . . . . 218 LEU HD2 . 50285 1 251 . 1 . 1 106 106 LEU CD1 C 13 21.9165200 . . . . . . . . 218 LEU CD1 . 50285 1 252 . 1 . 1 106 106 LEU CD2 C 13 26.1460600 . . . . . . . . 218 LEU CD2 . 50285 1 253 . 1 . 1 107 107 LEU HD11 H 1 0.9282412 . . . . . . . . 219 LEU HD1 . 50285 1 254 . 1 . 1 107 107 LEU HD12 H 1 0.9282412 . . . . . . . . 219 LEU HD1 . 50285 1 255 . 1 . 1 107 107 LEU HD13 H 1 0.9282412 . . . . . . . . 219 LEU HD1 . 50285 1 256 . 1 . 1 107 107 LEU HD21 H 1 0.9588753 . . . . . . . . 219 LEU HD2 . 50285 1 257 . 1 . 1 107 107 LEU HD22 H 1 0.9588753 . . . . . . . . 219 LEU HD2 . 50285 1 258 . 1 . 1 107 107 LEU HD23 H 1 0.9588753 . . . . . . . . 219 LEU HD2 . 50285 1 259 . 1 . 1 107 107 LEU CD1 C 13 24.3386000 . . . . . . . . 219 LEU CD1 . 50285 1 260 . 1 . 1 107 107 LEU CD2 C 13 8.2117010 . . . . . . . . 219 LEU CD2 . 50285 1 261 . 1 . 1 113 113 VAL HG11 H 1 0.8073124 . . . . . . . . 225 VAL HG1 . 50285 1 262 . 1 . 1 113 113 VAL HG12 H 1 0.8073124 . . . . . . . . 225 VAL HG1 . 50285 1 263 . 1 . 1 113 113 VAL HG13 H 1 0.8073124 . . . . . . . . 225 VAL HG1 . 50285 1 264 . 1 . 1 113 113 VAL HG21 H 1 0.9884689 . . . . . . . . 225 VAL HG2 . 50285 1 265 . 1 . 1 113 113 VAL HG22 H 1 0.9884689 . . . . . . . . 225 VAL HG2 . 50285 1 266 . 1 . 1 113 113 VAL HG23 H 1 0.9884689 . . . . . . . . 225 VAL HG2 . 50285 1 267 . 1 . 1 113 113 VAL CG1 C 13 20.4480700 . . . . . . . . 225 VAL CG1 . 50285 1 268 . 1 . 1 113 113 VAL CG2 C 13 21.4882600 . . . . . . . . 225 VAL CG2 . 50285 1 269 . 1 . 1 116 116 LEU HD11 H 1 -0.2940715 . . . . . . . . 228 LEU HD1 . 50285 1 270 . 1 . 1 116 116 LEU HD12 H 1 -0.2940715 . . . . . . . . 228 LEU HD1 . 50285 1 271 . 1 . 1 116 116 LEU HD13 H 1 -0.2940715 . . . . . . . . 228 LEU HD1 . 50285 1 272 . 1 . 1 116 116 LEU HD21 H 1 0.2843607 . . . . . . . . 228 LEU HD2 . 50285 1 273 . 1 . 1 116 116 LEU HD22 H 1 0.2843607 . . . . . . . . 228 LEU HD2 . 50285 1 274 . 1 . 1 116 116 LEU HD23 H 1 0.2843607 . . . . . . . . 228 LEU HD2 . 50285 1 275 . 1 . 1 116 116 LEU CD1 C 13 19.6002900 . . . . . . . . 228 LEU CD1 . 50285 1 276 . 1 . 1 116 116 LEU CD2 C 13 23.8750700 . . . . . . . . 228 LEU CD2 . 50285 1 277 . 1 . 1 119 119 ILE HG21 H 1 1.0749460 . . . . . . . . 231 ILE HG2 . 50285 1 278 . 1 . 1 119 119 ILE HG22 H 1 1.0749460 . . . . . . . . 231 ILE HG2 . 50285 1 279 . 1 . 1 119 119 ILE HG23 H 1 1.0749460 . . . . . . . . 231 ILE HG2 . 50285 1 280 . 1 . 1 119 119 ILE HD11 H 1 0.8909222 . . . . . . . . 231 ILE HD1 . 50285 1 281 . 1 . 1 119 119 ILE HD12 H 1 0.8909222 . . . . . . . . 231 ILE HD1 . 50285 1 282 . 1 . 1 119 119 ILE HD13 H 1 0.8909222 . . . . . . . . 231 ILE HD1 . 50285 1 283 . 1 . 1 119 119 ILE CG2 C 13 18.8326600 . . . . . . . . 231 ILE CG2 . 50285 1 284 . 1 . 1 119 119 ILE CD1 C 13 14.6811000 . . . . . . . . 231 ILE CD1 . 50285 1 285 . 1 . 1 122 122 LEU HD11 H 1 -0.3874504 . . . . . . . . 234 LEU HD1 . 50285 1 286 . 1 . 1 122 122 LEU HD12 H 1 -0.3874504 . . . . . . . . 234 LEU HD1 . 50285 1 287 . 1 . 1 122 122 LEU HD13 H 1 -0.3874504 . . . . . . . . 234 LEU HD1 . 50285 1 288 . 1 . 1 122 122 LEU HD21 H 1 0.5374208 . . . . . . . . 234 LEU HD2 . 50285 1 289 . 1 . 1 122 122 LEU HD22 H 1 0.5374208 . . . . . . . . 234 LEU HD2 . 50285 1 290 . 1 . 1 122 122 LEU HD23 H 1 0.5374208 . . . . . . . . 234 LEU HD2 . 50285 1 291 . 1 . 1 122 122 LEU CD1 C 13 21.6181200 . . . . . . . . 234 LEU CD1 . 50285 1 292 . 1 . 1 122 122 LEU CD2 C 13 26.3126400 . . . . . . . . 234 LEU CD2 . 50285 1 293 . 1 . 1 124 124 ILE HG21 H 1 0.8764908 . . . . . . . . 236 ILE HG2 . 50285 1 294 . 1 . 1 124 124 ILE HG22 H 1 0.8764908 . . . . . . . . 236 ILE HG2 . 50285 1 295 . 1 . 1 124 124 ILE HG23 H 1 0.8764908 . . . . . . . . 236 ILE HG2 . 50285 1 296 . 1 . 1 124 124 ILE HD11 H 1 0.8765507 . . . . . . . . 236 ILE HD1 . 50285 1 297 . 1 . 1 124 124 ILE HD12 H 1 0.8765507 . . . . . . . . 236 ILE HD1 . 50285 1 298 . 1 . 1 124 124 ILE HD13 H 1 0.8765507 . . . . . . . . 236 ILE HD1 . 50285 1 299 . 1 . 1 124 124 ILE CG2 C 13 18.2538900 . . . . . . . . 236 ILE CG2 . 50285 1 300 . 1 . 1 124 124 ILE CD1 C 13 15.5686700 . . . . . . . . 236 ILE CD1 . 50285 1 301 . 1 . 1 128 128 ILE HG21 H 1 0.7840077 . . . . . . . . 240 ILE HG2 . 50285 1 302 . 1 . 1 128 128 ILE HG22 H 1 0.7840077 . . . . . . . . 240 ILE HG2 . 50285 1 303 . 1 . 1 128 128 ILE HG23 H 1 0.7840077 . . . . . . . . 240 ILE HG2 . 50285 1 304 . 1 . 1 128 128 ILE HD11 H 1 0.6629615 . . . . . . . . 240 ILE HD1 . 50285 1 305 . 1 . 1 128 128 ILE HD12 H 1 0.6629615 . . . . . . . . 240 ILE HD1 . 50285 1 306 . 1 . 1 128 128 ILE HD13 H 1 0.6629615 . . . . . . . . 240 ILE HD1 . 50285 1 307 . 1 . 1 128 128 ILE CG2 C 13 19.2898900 . . . . . . . . 240 ILE CG2 . 50285 1 308 . 1 . 1 128 128 ILE CD1 C 13 13.8130100 . . . . . . . . 240 ILE CD1 . 50285 1 309 . 1 . 1 130 130 LEU HD11 H 1 0.4858569 . . . . . . . . 242 LEU HD1 . 50285 1 310 . 1 . 1 130 130 LEU HD12 H 1 0.4858569 . . . . . . . . 242 LEU HD1 . 50285 1 311 . 1 . 1 130 130 LEU HD13 H 1 0.4858569 . . . . . . . . 242 LEU HD1 . 50285 1 312 . 1 . 1 130 130 LEU HD21 H 1 0.8440461 . . . . . . . . 242 LEU HD2 . 50285 1 313 . 1 . 1 130 130 LEU HD22 H 1 0.8440461 . . . . . . . . 242 LEU HD2 . 50285 1 314 . 1 . 1 130 130 LEU HD23 H 1 0.8440461 . . . . . . . . 242 LEU HD2 . 50285 1 315 . 1 . 1 130 130 LEU CD1 C 13 27.0922400 . . . . . . . . 242 LEU CD1 . 50285 1 316 . 1 . 1 130 130 LEU CD2 C 13 26.4316700 . . . . . . . . 242 LEU CD2 . 50285 1 317 . 1 . 1 131 131 THR HG21 H 1 1.0727900 . . . . . . . . 243 THR HG2 . 50285 1 318 . 1 . 1 131 131 THR HG22 H 1 1.0727900 . . . . . . . . 243 THR HG2 . 50285 1 319 . 1 . 1 131 131 THR HG23 H 1 1.0727900 . . . . . . . . 243 THR HG2 . 50285 1 320 . 1 . 1 131 131 THR CG2 C 13 21.7612700 . . . . . . . . 243 THR CG2 . 50285 1 321 . 1 . 1 133 133 ALA HB1 H 1 1.1967620 . . . . . . . . 245 ALA HB . 50285 1 322 . 1 . 1 133 133 ALA HB2 H 1 1.1967620 . . . . . . . . 245 ALA HB . 50285 1 323 . 1 . 1 133 133 ALA HB3 H 1 1.1967620 . . . . . . . . 245 ALA HB . 50285 1 324 . 1 . 1 133 133 ALA CB C 13 21.3002700 . . . . . . . . 245 ALA CB . 50285 1 325 . 1 . 1 136 136 THR HG21 H 1 1.1279000 . . . . . . . . 248 THR HG2 . 50285 1 326 . 1 . 1 136 136 THR HG22 H 1 1.1279000 . . . . . . . . 248 THR HG2 . 50285 1 327 . 1 . 1 136 136 THR HG23 H 1 1.1279000 . . . . . . . . 248 THR HG2 . 50285 1 328 . 1 . 1 136 136 THR CG2 C 13 19.1225400 . . . . . . . . 248 THR CG2 . 50285 1 329 . 1 . 1 137 137 MET HE1 H 1 2.0472620 . . . . . . . . 249 MET HE . 50285 1 330 . 1 . 1 137 137 MET HE2 H 1 2.0472620 . . . . . . . . 249 MET HE . 50285 1 331 . 1 . 1 137 137 MET HE3 H 1 2.0472620 . . . . . . . . 249 MET HE . 50285 1 332 . 1 . 1 137 137 MET CE C 13 15.9324800 . . . . . . . . 249 MET CE . 50285 1 333 . 1 . 1 138 138 ILE HG21 H 1 0.8715772 . . . . . . . . 250 ILE HG2 . 50285 1 334 . 1 . 1 138 138 ILE HG22 H 1 0.8715772 . . . . . . . . 250 ILE HG2 . 50285 1 335 . 1 . 1 138 138 ILE HG23 H 1 0.8715772 . . . . . . . . 250 ILE HG2 . 50285 1 336 . 1 . 1 138 138 ILE HD11 H 1 0.8373467 . . . . . . . . 250 ILE HD1 . 50285 1 337 . 1 . 1 138 138 ILE HD12 H 1 0.8373467 . . . . . . . . 250 ILE HD1 . 50285 1 338 . 1 . 1 138 138 ILE HD13 H 1 0.8373467 . . . . . . . . 250 ILE HD1 . 50285 1 339 . 1 . 1 138 138 ILE CG2 C 13 19.1350700 . . . . . . . . 250 ILE CG2 . 50285 1 340 . 1 . 1 138 138 ILE CD1 C 13 14.5048000 . . . . . . . . 250 ILE CD1 . 50285 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50285 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'O-complex 15N-HSCQ' _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' . . . 50285 2 13 '3D HNCACB' . . . 50285 2 14 '3D CBCA(CO)NH' . . . 50285 2 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 . . 50285 2 3 $software_3 . . 50285 2 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 2 2 LEU H H 1 8.278654 . . . . . . . . 114 LEU H . 50285 2 2 . 1 . 1 2 2 LEU N N 15 123.7722 . . . . . . . . 114 LEU N . 50285 2 3 . 1 . 1 3 3 ILE H H 1 8.218474 . . . . . . . . 115 ILE H . 50285 2 4 . 1 . 1 3 3 ILE N N 15 123.0042 . . . . . . . . 115 ILE N . 50285 2 5 . 1 . 1 4 4 VAL H H 1 7.869304 . . . . . . . . 116 VAL H . 50285 2 6 . 1 . 1 4 4 VAL N N 15 122.3657 . . . . . . . . 116 VAL N . 50285 2 7 . 1 . 1 6 6 TYR H H 1 9.111213 . . . . . . . . 118 TYR H . 50285 2 8 . 1 . 1 6 6 TYR N N 15 125.9212 . . . . . . . . 118 TYR N . 50285 2 9 . 1 . 1 7 7 ASN H H 1 7.715049 . . . . . . . . 119 ASN H . 50285 2 10 . 1 . 1 7 7 ASN N N 15 126.0822 . . . . . . . . 119 ASN N . 50285 2 11 . 1 . 1 8 8 LEU H H 1 9.334633 . . . . . . . . 120 LEU H . 50285 2 12 . 1 . 1 8 8 LEU N N 15 128.0536 . . . . . . . . 120 LEU N . 50285 2 13 . 1 . 1 10 10 LEU H H 1 7.779228 . . . . . . . . 122 LEU H . 50285 2 14 . 1 . 1 10 10 LEU N N 15 122.3648 . . . . . . . . 122 LEU N . 50285 2 15 . 1 . 1 12 12 GLY H H 1 8.780710 . . . . . . . . 124 GLY H . 50285 2 16 . 1 . 1 12 12 GLY N N 15 112.7570 . . . . . . . . 124 GLY N . 50285 2 17 . 1 . 1 13 13 GLY H H 1 8.202392 . . . . . . . . 125 GLY H . 50285 2 18 . 1 . 1 13 13 GLY N N 15 108.8809 . . . . . . . . 125 GLY N . 50285 2 19 . 1 . 1 14 14 VAL H H 1 7.101917 . . . . . . . . 126 VAL H . 50285 2 20 . 1 . 1 14 14 VAL N N 15 113.5650 . . . . . . . . 126 VAL N . 50285 2 21 . 1 . 1 15 15 VAL H H 1 6.478028 . . . . . . . . 127 VAL H . 50285 2 22 . 1 . 1 15 15 VAL N N 15 116.8230 . . . . . . . . 127 VAL N . 50285 2 23 . 1 . 1 17 17 ARG H H 1 8.680144 . . . . . . . . 129 ARG H . 50285 2 24 . 1 . 1 17 17 ARG N N 15 112.5478 . . . . . . . . 129 ARG N . 50285 2 25 . 1 . 1 18 18 MET H H 1 7.817552 . . . . . . . . 130 MET H . 50285 2 26 . 1 . 1 18 18 MET N N 15 119.2149 . . . . . . . . 130 MET N . 50285 2 27 . 1 . 1 19 19 LEU H H 1 9.136359 . . . . . . . . 131 LEU H . 50285 2 28 . 1 . 1 19 19 LEU N N 15 128.4980 . . . . . . . . 131 LEU N . 50285 2 29 . 1 . 1 20 20 ILE H H 1 9.864741 . . . . . . . . 132 ILE H . 50285 2 30 . 1 . 1 20 20 ILE N N 15 132.3232 . . . . . . . . 132 ILE N . 50285 2 31 . 1 . 1 21 21 THR H H 1 9.064687 . . . . . . . . 133 THR H . 50285 2 32 . 1 . 1 21 21 THR N N 15 123.6483 . . . . . . . . 133 THR N . 50285 2 33 . 1 . 1 22 22 ILE H H 1 9.610842 . . . . . . . . 134 ILE H . 50285 2 34 . 1 . 1 22 22 ILE N N 15 130.0325 . . . . . . . . 134 ILE N . 50285 2 35 . 1 . 1 23 23 LEU H H 1 8.754560 . . . . . . . . 135 LEU H . 50285 2 36 . 1 . 1 23 23 LEU N N 15 126.9588 . . . . . . . . 135 LEU N . 50285 2 37 . 1 . 1 24 24 GLY H H 1 6.905605 . . . . . . . . 136 GLY H . 50285 2 38 . 1 . 1 24 24 GLY N N 15 108.4422 . . . . . . . . 136 GLY N . 50285 2 39 . 1 . 1 25 25 THR H H 1 8.892241 . . . . . . . . 137 THR H . 50285 2 40 . 1 . 1 25 25 THR N N 15 115.8498 . . . . . . . . 137 THR N . 50285 2 41 . 1 . 1 26 26 VAL H H 1 8.327285 . . . . . . . . 138 VAL H . 50285 2 42 . 1 . 1 26 26 VAL N N 15 128.1606 . . . . . . . . 138 VAL N . 50285 2 43 . 1 . 1 27 27 LYS H H 1 8.140523 . . . . . . . . 139 LYS H . 50285 2 44 . 1 . 1 27 27 LYS N N 15 128.5464 . . . . . . . . 139 LYS N . 50285 2 45 . 1 . 1 29 29 ASN H H 1 8.372257 . . . . . . . . 141 ASN H . 50285 2 46 . 1 . 1 29 29 ASN N N 15 115.7061 . . . . . . . . 141 ASN N . 50285 2 47 . 1 . 1 30 30 ALA H H 1 6.837688 . . . . . . . . 142 ALA H . 50285 2 48 . 1 . 1 30 30 ALA N N 15 119.4129 . . . . . . . . 142 ALA N . 50285 2 49 . 1 . 1 31 31 ASN H H 1 9.558527 . . . . . . . . 143 ASN H . 50285 2 50 . 1 . 1 31 31 ASN N N 15 116.7304 . . . . . . . . 143 ASN N . 50285 2 51 . 1 . 1 32 32 ARG H H 1 8.652484 . . . . . . . . 144 ARG H . 50285 2 52 . 1 . 1 32 32 ARG N N 15 116.2491 . . . . . . . . 144 ARG N . 50285 2 53 . 1 . 1 33 33 ILE H H 1 8.134447 . . . . . . . . 145 ILE H . 50285 2 54 . 1 . 1 33 33 ILE N N 15 119.3641 . . . . . . . . 145 ILE N . 50285 2 55 . 1 . 1 34 34 ALA H H 1 8.803440 . . . . . . . . 146 ALA H . 50285 2 56 . 1 . 1 34 34 ALA N N 15 127.3790 . . . . . . . . 146 ALA N . 50285 2 57 . 1 . 1 35 35 LEU H H 1 8.278092 . . . . . . . . 147 LEU H . 50285 2 58 . 1 . 1 35 35 LEU N N 15 121.2508 . . . . . . . . 147 LEU N . 50285 2 59 . 1 . 1 36 36 ASP H H 1 8.950480 . . . . . . . . 148 ASP H . 50285 2 60 . 1 . 1 36 36 ASP N N 15 120.6631 . . . . . . . . 148 ASP N . 50285 2 61 . 1 . 1 37 37 PHE H H 1 9.275081 . . . . . . . . 149 PHE H . 50285 2 62 . 1 . 1 37 37 PHE N N 15 125.3407 . . . . . . . . 149 PHE N . 50285 2 63 . 1 . 1 38 38 GLN H H 1 9.088898 . . . . . . . . 150 GLN H . 50285 2 64 . 1 . 1 38 38 GLN N N 15 127.2774 . . . . . . . . 150 GLN N . 50285 2 65 . 1 . 1 39 39 ARG H H 1 8.084488 . . . . . . . . 151 ARG H . 50285 2 66 . 1 . 1 39 39 ARG N N 15 125.4364 . . . . . . . . 151 ARG N . 50285 2 67 . 1 . 1 42 42 ASP H H 1 8.406291 . . . . . . . . 154 ASP H . 50285 2 68 . 1 . 1 42 42 ASP N N 15 119.9135 . . . . . . . . 154 ASP N . 50285 2 69 . 1 . 1 43 43 VAL H H 1 9.193382 . . . . . . . . 155 VAL H . 50285 2 70 . 1 . 1 43 43 VAL N N 15 120.9234 . . . . . . . . 155 VAL N . 50285 2 71 . 1 . 1 44 44 ALA H H 1 8.875598 . . . . . . . . 156 ALA H . 50285 2 72 . 1 . 1 44 44 ALA N N 15 127.9375 . . . . . . . . 156 ALA N . 50285 2 73 . 1 . 1 45 45 PHE H H 1 7.573636 . . . . . . . . 157 PHE H . 50285 2 74 . 1 . 1 45 45 PHE N N 15 118.7842 . . . . . . . . 157 PHE N . 50285 2 75 . 1 . 1 46 46 HIS H H 1 9.267780 . . . . . . . . 158 HIS H . 50285 2 76 . 1 . 1 46 46 HIS N N 15 133.3810 . . . . . . . . 158 HIS N . 50285 2 77 . 1 . 1 47 47 PHE H H 1 8.368846 . . . . . . . . 159 PHE H . 50285 2 78 . 1 . 1 47 47 PHE N N 15 127.1236 . . . . . . . . 159 PHE N . 50285 2 79 . 1 . 1 48 48 ASN H H 1 8.374623 . . . . . . . . 160 ASN H . 50285 2 80 . 1 . 1 48 48 ASN N N 15 122.8168 . . . . . . . . 160 ASN N . 50285 2 81 . 1 . 1 50 50 ARG H H 1 9.275398 . . . . . . . . 162 ARG H . 50285 2 82 . 1 . 1 50 50 ARG N N 15 126.0540 . . . . . . . . 162 ARG N . 50285 2 83 . 1 . 1 51 51 PHE H H 1 8.189478 . . . . . . . . 163 PHE H . 50285 2 84 . 1 . 1 51 51 PHE N N 15 118.6316 . . . . . . . . 163 PHE N . 50285 2 85 . 1 . 1 52 52 ASN H H 1 8.687674 . . . . . . . . 164 ASN H . 50285 2 86 . 1 . 1 52 52 ASN N N 15 117.5791 . . . . . . . . 164 ASN N . 50285 2 87 . 1 . 1 53 53 GLU H H 1 8.927950 . . . . . . . . 165 GLU H . 50285 2 88 . 1 . 1 53 53 GLU N N 15 125.5617 . . . . . . . . 165 GLU N . 50285 2 89 . 1 . 1 55 55 ASN H H 1 8.000641 . . . . . . . . 167 ASN H . 50285 2 90 . 1 . 1 55 55 ASN N N 15 108.0458 . . . . . . . . 167 ASN N . 50285 2 91 . 1 . 1 56 56 ARG H H 1 7.357717 . . . . . . . . 168 ARG H . 50285 2 92 . 1 . 1 56 56 ARG N N 15 117.2597 . . . . . . . . 168 ARG N . 50285 2 93 . 1 . 1 57 57 ARG H H 1 7.857959 . . . . . . . . 169 ARG H . 50285 2 94 . 1 . 1 57 57 ARG N N 15 118.8638 . . . . . . . . 169 ARG N . 50285 2 95 . 1 . 1 58 58 VAL H H 1 8.545282 . . . . . . . . 170 VAL H . 50285 2 96 . 1 . 1 58 58 VAL N N 15 121.7941 . . . . . . . . 170 VAL N . 50285 2 97 . 1 . 1 59 59 ILE H H 1 8.740715 . . . . . . . . 171 ILE H . 50285 2 98 . 1 . 1 59 59 ILE N N 15 124.8037 . . . . . . . . 171 ILE N . 50285 2 99 . 1 . 1 60 60 VAL H H 1 7.316244 . . . . . . . . 172 VAL H . 50285 2 100 . 1 . 1 60 60 VAL N N 15 127.8661 . . . . . . . . 172 VAL N . 50285 2 101 . 1 . 1 61 61 CYS H H 1 8.883210 . . . . . . . . 173 CYS H . 50285 2 102 . 1 . 1 61 61 CYS N N 15 123.9038 . . . . . . . . 173 CYS N . 50285 2 103 . 1 . 1 62 62 ASN H H 1 8.958046 . . . . . . . . 174 ASN H . 50285 2 104 . 1 . 1 62 62 ASN N N 15 119.2581 . . . . . . . . 174 ASN N . 50285 2 105 . 1 . 1 63 63 THR H H 1 9.997203 . . . . . . . . 175 THR H . 50285 2 106 . 1 . 1 63 63 THR N N 15 118.6170 . . . . . . . . 175 THR N . 50285 2 107 . 1 . 1 64 64 LYS H H 1 9.069432 . . . . . . . . 176 LYS H . 50285 2 108 . 1 . 1 64 64 LYS N N 15 130.6854 . . . . . . . . 176 LYS N . 50285 2 109 . 1 . 1 65 65 LEU H H 1 7.881344 . . . . . . . . 177 LEU H . 50285 2 110 . 1 . 1 65 65 LEU N N 15 126.1381 . . . . . . . . 177 LEU N . 50285 2 111 . 1 . 1 66 66 ASP H H 1 8.944370 . . . . . . . . 178 ASP H . 50285 2 112 . 1 . 1 66 66 ASP N N 15 125.9137 . . . . . . . . 178 ASP N . 50285 2 113 . 1 . 1 67 67 ASN H H 1 9.157188 . . . . . . . . 179 ASN H . 50285 2 114 . 1 . 1 67 67 ASN N N 15 108.4581 . . . . . . . . 179 ASN N . 50285 2 115 . 1 . 1 68 68 ASN H H 1 7.759317 . . . . . . . . 180 ASN H . 50285 2 116 . 1 . 1 68 68 ASN N N 15 117.7470 . . . . . . . . 180 ASN N . 50285 2 117 . 1 . 1 69 69 TRP H H 1 8.938152 . . . . . . . . 181 TRP H . 50285 2 118 . 1 . 1 69 69 TRP N N 15 126.8572 . . . . . . . . 181 TRP N . 50285 2 119 . 1 . 1 70 70 GLY H H 1 8.192896 . . . . . . . . 182 GLY H . 50285 2 120 . 1 . 1 70 70 GLY N N 15 110.3783 . . . . . . . . 182 GLY N . 50285 2 121 . 1 . 1 71 71 ARG H H 1 8.672206 . . . . . . . . 183 ARG H . 50285 2 122 . 1 . 1 71 71 ARG N N 15 124.8467 . . . . . . . . 183 ARG N . 50285 2 123 . 1 . 1 72 72 GLU H H 1 8.844540 . . . . . . . . 184 GLU H . 50285 2 124 . 1 . 1 72 72 GLU N N 15 125.2019 . . . . . . . . 184 GLU N . 50285 2 125 . 1 . 1 73 73 GLU H H 1 9.106633 . . . . . . . . 185 GLU H . 50285 2 126 . 1 . 1 73 73 GLU N N 15 122.1316 . . . . . . . . 185 GLU N . 50285 2 127 . 1 . 1 74 74 ARG H H 1 8.898241 . . . . . . . . 186 ARG H . 50285 2 128 . 1 . 1 74 74 ARG N N 15 124.8027 . . . . . . . . 186 ARG N . 50285 2 129 . 1 . 1 75 75 GLN H H 1 8.776537 . . . . . . . . 187 GLN H . 50285 2 130 . 1 . 1 75 75 GLN N N 15 121.6959 . . . . . . . . 187 GLN N . 50285 2 131 . 1 . 1 77 77 VAL H H 1 7.840614 . . . . . . . . 189 VAL H . 50285 2 132 . 1 . 1 77 77 VAL N N 15 125.5583 . . . . . . . . 189 VAL N . 50285 2 133 . 1 . 1 78 78 PHE H H 1 8.316448 . . . . . . . . 190 PHE H . 50285 2 134 . 1 . 1 78 78 PHE N N 15 125.5466 . . . . . . . . 190 PHE N . 50285 2 135 . 1 . 1 80 80 PHE H H 1 5.759206 . . . . . . . . 192 PHE H . 50285 2 136 . 1 . 1 80 80 PHE N N 15 113.8160 . . . . . . . . 192 PHE N . 50285 2 137 . 1 . 1 81 81 GLU H H 1 9.191556 . . . . . . . . 193 GLU H . 50285 2 138 . 1 . 1 81 81 GLU N N 15 119.9006 . . . . . . . . 193 GLU N . 50285 2 139 . 1 . 1 82 82 SER H H 1 9.027076 . . . . . . . . 194 SER H . 50285 2 140 . 1 . 1 82 82 SER N N 15 120.5266 . . . . . . . . 194 SER N . 50285 2 141 . 1 . 1 83 83 GLY H H 1 7.048655 . . . . . . . . 195 GLY H . 50285 2 142 . 1 . 1 83 83 GLY N N 15 112.5729 . . . . . . . . 195 GLY N . 50285 2 143 . 1 . 1 84 84 LYS H H 1 7.731459 . . . . . . . . 196 LYS H . 50285 2 144 . 1 . 1 84 84 LYS N N 15 118.0984 . . . . . . . . 196 LYS N . 50285 2 145 . 1 . 1 86 86 PHE H H 1 8.696844 . . . . . . . . 198 PHE H . 50285 2 146 . 1 . 1 86 86 PHE N N 15 116.2910 . . . . . . . . 198 PHE N . 50285 2 147 . 1 . 1 87 87 LYS H H 1 8.076766 . . . . . . . . 199 LYS H . 50285 2 148 . 1 . 1 87 87 LYS N N 15 121.6205 . . . . . . . . 199 LYS N . 50285 2 149 . 1 . 1 88 88 ILE H H 1 9.767255 . . . . . . . . 200 ILE H . 50285 2 150 . 1 . 1 88 88 ILE N N 15 127.3449 . . . . . . . . 200 ILE N . 50285 2 151 . 1 . 1 89 89 GLN H H 1 9.263934 . . . . . . . . 201 GLN H . 50285 2 152 . 1 . 1 89 89 GLN N N 15 125.1562 . . . . . . . . 201 GLN N . 50285 2 153 . 1 . 1 90 90 VAL H H 1 9.528576 . . . . . . . . 202 VAL H . 50285 2 154 . 1 . 1 90 90 VAL N N 15 124.0380 . . . . . . . . 202 VAL N . 50285 2 155 . 1 . 1 91 91 LEU H H 1 9.406748 . . . . . . . . 203 LEU H . 50285 2 156 . 1 . 1 91 91 LEU N N 15 130.4967 . . . . . . . . 203 LEU N . 50285 2 157 . 1 . 1 92 92 VAL H H 1 8.966794 . . . . . . . . 204 VAL H . 50285 2 158 . 1 . 1 92 92 VAL N N 15 127.4180 . . . . . . . . 204 VAL N . 50285 2 159 . 1 . 1 93 93 GLU H H 1 8.297192 . . . . . . . . 205 GLU H . 50285 2 160 . 1 . 1 93 93 GLU N N 15 128.2208 . . . . . . . . 205 GLU N . 50285 2 161 . 1 . 1 95 95 ASP H H 1 7.946173 . . . . . . . . 207 ASP H . 50285 2 162 . 1 . 1 95 95 ASP N N 15 107.1136 . . . . . . . . 207 ASP N . 50285 2 163 . 1 . 1 96 96 HIS H H 1 6.439445 . . . . . . . . 208 HIS H . 50285 2 164 . 1 . 1 96 96 HIS N N 15 116.1475 . . . . . . . . 208 HIS N . 50285 2 165 . 1 . 1 97 97 PHE H H 1 8.491124 . . . . . . . . 209 PHE H . 50285 2 166 . 1 . 1 97 97 PHE N N 15 114.6112 . . . . . . . . 209 PHE N . 50285 2 167 . 1 . 1 98 98 LYS H H 1 9.659566 . . . . . . . . 210 LYS H . 50285 2 168 . 1 . 1 98 98 LYS N N 15 123.5823 . . . . . . . . 210 LYS N . 50285 2 169 . 1 . 1 99 99 VAL H H 1 9.062325 . . . . . . . . 211 VAL H . 50285 2 170 . 1 . 1 99 99 VAL N N 15 123.4692 . . . . . . . . 211 VAL N . 50285 2 171 . 1 . 1 100 100 ALA H H 1 9.230667 . . . . . . . . 212 ALA H . 50285 2 172 . 1 . 1 100 100 ALA N N 15 130.4351 . . . . . . . . 212 ALA N . 50285 2 173 . 1 . 1 101 101 VAL H H 1 8.438092 . . . . . . . . 213 VAL H . 50285 2 174 . 1 . 1 101 101 VAL N N 15 121.0371 . . . . . . . . 213 VAL N . 50285 2 175 . 1 . 1 102 102 ASN H H 1 9.849651 . . . . . . . . 214 ASN H . 50285 2 176 . 1 . 1 102 102 ASN N N 15 127.4197 . . . . . . . . 214 ASN N . 50285 2 177 . 1 . 1 103 103 ASP H H 1 8.927258 . . . . . . . . 215 ASP H . 50285 2 178 . 1 . 1 103 103 ASP N N 15 107.7675 . . . . . . . . 215 ASP N . 50285 2 179 . 1 . 1 104 104 ALA H H 1 7.628856 . . . . . . . . 216 ALA H . 50285 2 180 . 1 . 1 104 104 ALA N N 15 121.6451 . . . . . . . . 216 ALA N . 50285 2 181 . 1 . 1 106 106 LEU H H 1 8.865728 . . . . . . . . 218 LEU H . 50285 2 182 . 1 . 1 106 106 LEU N N 15 127.9652 . . . . . . . . 218 LEU N . 50285 2 183 . 1 . 1 107 107 LEU H H 1 7.520379 . . . . . . . . 219 LEU H . 50285 2 184 . 1 . 1 107 107 LEU N N 15 110.0820 . . . . . . . . 219 LEU N . 50285 2 185 . 1 . 1 108 108 GLN H H 1 8.724302 . . . . . . . . 220 GLN H . 50285 2 186 . 1 . 1 108 108 GLN N N 15 119.0682 . . . . . . . . 220 GLN N . 50285 2 187 . 1 . 1 109 109 TYR H H 1 8.891707 . . . . . . . . 221 TYR H . 50285 2 188 . 1 . 1 109 109 TYR N N 15 125.5780 . . . . . . . . 221 TYR N . 50285 2 189 . 1 . 1 110 110 ASN H H 1 9.278383 . . . . . . . . 222 ASN H . 50285 2 190 . 1 . 1 110 110 ASN N N 15 129.7948 . . . . . . . . 222 ASN N . 50285 2 191 . 1 . 1 111 111 HIS H H 1 7.113727 . . . . . . . . 223 HIS H . 50285 2 192 . 1 . 1 111 111 HIS N N 15 117.2100 . . . . . . . . 223 HIS N . 50285 2 193 . 1 . 1 112 112 ARG H H 1 9.434951 . . . . . . . . 224 ARG H . 50285 2 194 . 1 . 1 112 112 ARG N N 15 125.3584 . . . . . . . . 224 ARG N . 50285 2 195 . 1 . 1 113 113 VAL H H 1 8.312952 . . . . . . . . 225 VAL H . 50285 2 196 . 1 . 1 113 113 VAL N N 15 120.5239 . . . . . . . . 225 VAL N . 50285 2 197 . 1 . 1 115 115 LYS H H 1 7.048115 . . . . . . . . 227 LYS H . 50285 2 198 . 1 . 1 115 115 LYS N N 15 120.6500 . . . . . . . . 227 LYS N . 50285 2 199 . 1 . 1 116 116 LEU H H 1 7.596653 . . . . . . . . 228 LEU H . 50285 2 200 . 1 . 1 116 116 LEU N N 15 122.8834 . . . . . . . . 228 LEU N . 50285 2 201 . 1 . 1 117 117 ASN H H 1 8.344985 . . . . . . . . 229 ASN H . 50285 2 202 . 1 . 1 117 117 ASN N N 15 112.8493 . . . . . . . . 229 ASN N . 50285 2 203 . 1 . 1 118 118 GLU H H 1 7.356451 . . . . . . . . 230 GLU H . 50285 2 204 . 1 . 1 118 118 GLU N N 15 116.3870 . . . . . . . . 230 GLU N . 50285 2 205 . 1 . 1 119 119 ILE H H 1 7.652458 . . . . . . . . 231 ILE H . 50285 2 206 . 1 . 1 119 119 ILE N N 15 122.1800 . . . . . . . . 231 ILE N . 50285 2 207 . 1 . 1 120 120 SER H H 1 7.653547 . . . . . . . . 232 SER H . 50285 2 208 . 1 . 1 120 120 SER N N 15 116.1573 . . . . . . . . 232 SER N . 50285 2 209 . 1 . 1 121 121 LYS H H 1 7.821197 . . . . . . . . 233 LYS H . 50285 2 210 . 1 . 1 121 121 LYS N N 15 120.8652 . . . . . . . . 233 LYS N . 50285 2 211 . 1 . 1 122 122 LEU H H 1 8.551607 . . . . . . . . 234 LEU H . 50285 2 212 . 1 . 1 122 122 LEU N N 15 124.5001 . . . . . . . . 234 LEU N . 50285 2 213 . 1 . 1 123 123 GLY H H 1 9.279103 . . . . . . . . 235 GLY H . 50285 2 214 . 1 . 1 123 123 GLY N N 15 114.4232 . . . . . . . . 235 GLY N . 50285 2 215 . 1 . 1 124 124 ILE H H 1 9.194486 . . . . . . . . 236 ILE H . 50285 2 216 . 1 . 1 124 124 ILE N N 15 126.7284 . . . . . . . . 236 ILE N . 50285 2 217 . 1 . 1 125 125 SER H H 1 9.185355 . . . . . . . . 237 SER H . 50285 2 218 . 1 . 1 125 125 SER N N 15 119.8992 . . . . . . . . 237 SER N . 50285 2 219 . 1 . 1 126 126 GLY H H 1 9.037090 . . . . . . . . 238 GLY H . 50285 2 220 . 1 . 1 126 126 GLY N N 15 106.4415 . . . . . . . . 238 GLY N . 50285 2 221 . 1 . 1 127 127 ASP H H 1 8.549674 . . . . . . . . 239 ASP H . 50285 2 222 . 1 . 1 127 127 ASP N N 15 121.9530 . . . . . . . . 239 ASP N . 50285 2 223 . 1 . 1 128 128 ILE H H 1 7.933033 . . . . . . . . 240 ILE H . 50285 2 224 . 1 . 1 128 128 ILE N N 15 112.3671 . . . . . . . . 240 ILE N . 50285 2 225 . 1 . 1 129 129 ASP H H 1 8.857289 . . . . . . . . 241 ASP H . 50285 2 226 . 1 . 1 129 129 ASP N N 15 121.1024 . . . . . . . . 241 ASP N . 50285 2 227 . 1 . 1 130 130 LEU H H 1 9.246537 . . . . . . . . 242 LEU H . 50285 2 228 . 1 . 1 130 130 LEU N N 15 126.3464 . . . . . . . . 242 LEU N . 50285 2 229 . 1 . 1 131 131 THR H H 1 8.983822 . . . . . . . . 243 THR H . 50285 2 230 . 1 . 1 131 131 THR N N 15 121.4161 . . . . . . . . 243 THR N . 50285 2 231 . 1 . 1 132 132 SER H H 1 7.734739 . . . . . . . . 244 SER H . 50285 2 232 . 1 . 1 132 132 SER N N 15 111.9759 . . . . . . . . 244 SER N . 50285 2 233 . 1 . 1 133 133 ALA H H 1 8.267023 . . . . . . . . 245 ALA H . 50285 2 234 . 1 . 1 133 133 ALA N N 15 125.8590 . . . . . . . . 245 ALA N . 50285 2 235 . 1 . 1 134 134 SER H H 1 8.532378 . . . . . . . . 246 SER H . 50285 2 236 . 1 . 1 134 134 SER N N 15 115.2161 . . . . . . . . 246 SER N . 50285 2 237 . 1 . 1 135 135 TYR H H 1 8.324766 . . . . . . . . 247 TYR H . 50285 2 238 . 1 . 1 135 135 TYR N N 15 115.1980 . . . . . . . . 247 TYR N . 50285 2 239 . 1 . 1 136 136 THR H H 1 8.843580 . . . . . . . . 248 THR H . 50285 2 240 . 1 . 1 136 136 THR N N 15 115.1348 . . . . . . . . 248 THR N . 50285 2 241 . 1 . 1 137 137 MET H H 1 8.080506 . . . . . . . . 249 MET H . 50285 2 242 . 1 . 1 137 137 MET N N 15 120.7755 . . . . . . . . 249 MET N . 50285 2 243 . 1 . 1 138 138 ILE H H 1 8.569327 . . . . . . . . 250 ILE H . 50285 2 244 . 1 . 1 138 138 ILE N N 15 125.1859 . . . . . . . . 250 ILE N . 50285 2 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 50285 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Methyl relaxation O-Galectin3-C' _Other_data_type_list.Definition O_methyl_relaxation_data_IN _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 ; Data formatted as: [ResNo 500MHz{(R1(Dz) error_R1(Dz) R2(D+) error_R2(D+) R(3Dz^2-2) R(3Dz^2-2)_error R(D+Dz + DzD+) R(D+Dz + DzD+)_error} 600MHz{(R1(Dz) error_R1(Dz) R2(D+) error_R2(D+) R(3Dz^2-2) R(3Dz^2-2)_error R(D+Dz + DzD+) R(D+Dz + DzD+)_error}] 'ResNo' is explained in article. In total 17 columns ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; 114 Leu Cd1 21.749 1.0201 73.349 1.9971 18.533 0.88189 62.43 2.6865 19.804 0.58062 70.168 1.6462 15.835 0.37167 60.022 1.6302 114 Leu Cd2 16.693 0.53572 63.672 0.64007 14.363 0.51769 52.613 1.215 14.983 0.34015 61.668 0.81155 12.371 0.15223 52.544 1.2117 115 Ile Cd1 13.197 0.88489 36.262 3.3736 11.009 0.7175 30.243 1.4645 11.422 0.047799 33.998 0.41778 9.6663 0.11352 26.365 0.4619 115 Ile Cg2 24.285 0.58127 69.401 0.90646 20.498 0.65242 54.326 2.0586 22.085 0.2624 65.26 0.80914 18.556 0.4449 52.943 0.532 116 Val Cg1 31.077 2.6785 70.283 1.7417 31.017 2.3118 58.262 4.1975 22.275 0.68098 75.661 2.1562 20.799 0.44492 55.68 1.4346 120 Leu Cd2 17.91 1.6837 88.928 5.3636 16.784 2.0897 96.121 4.843 15.341 1.3478 83.451 2.1999 13.65 0.76876 68.491 4.3406 122 Leu Cd1 17.142 1.3925 87.085 4.5407 16.944 1.9444 75.157 9.4128 14.725 1.1922 80.527 4.8539 13.945 0.24623 71.785 2.5905 126 Val Cg1 37.532 3.5049 103.25 3.6888 27.814 4.0033 93.006 6.9521 30.404 1.5375 101.26 2.0903 25.181 1.356 80.933 6.1932 127 Val Cg2 39.25 1.3652 65.367 1.0088 30.125 1.3798 50.396 1.7402 35.324 1.027 62.983 0.86301 24.963 0.49475 42.225 2.0332 130 Met Ce 6.5586 0.16908 53.287 1.2555 8.3 0.15638 48.153 0.80054 5.3644 0.18484 50.631 0.74723 5.9288 0.19396 47.865 0.8519 131 Leu Cd1 25.212 3.7293 80.399 12.066 26.68 3.9405 66.035 29.371 21.178 1.4974 81.993 4.1437 16.972 1.4034 78.69 9.135 131 Leu Cd2 17.894 1.0392 80.752 1.6983 15.909 0.69502 67.609 2.7076 13.92 0.54029 80.364 2.1034 13.304 0.31121 65.457 2.2963 132 Ile Cd1 8.7292 0.23468 46.076 2.5556 7.857 0.27386 38.349 2.6012 7.3431 0.10645 40.205 0.5279 6.3482 0.099045 36.383 0.83463 132 Ile Cg2 18.599 0.62897 101.52 2.2519 19.574 2.4646 89.211 6.7928 16.476 0.33293 97.41 2.8396 15.591 0.55931 83.404 2.2826 133 Thr Cg2 23.641 1.4253 118.87 2.9717 23.679 1.5726 107.84 4.7621 18.586 1.2044 108.7 4.9736 17.578 0.66028 97.29 4.6071 134 Ile Cd1 13.651 0.94796 46.224 2.5678 13.977 0.25157 34.521 3.6076 11.652 0.13063 43.392 0.81577 12.095 0.20623 35.633 1.0902 134 Ile Cg2 17.869 0.35234 94.977 1.3953 17.573 1.1836 83.072 4.4791 15.848 0.21679 95.308 3.0162 15.003 0.80047 82.369 5.2729 135 Leu Cd1 16.212 0.67734 50.288 2.2875 14.842 1.092 43.793 2.4103 15.297 0.3494 53.634 1.2402 11.38 0.23773 39.888 2.1303 135 Leu Cd2 18.78 0.37205 53.965 1.0313 15.121 1.0031 42.772 1.4843 17.669 0.23173 49.257 1.1047 13.345 0.16432 39.71 1.8943 137 Thr Cg1 33.735 1.5557 88.713 1.994 26.017 1.3768 66.082 4.1825 30.329 0.39375 84.179 1.1248 23.5 1.3805 64.81 2.6317 138 Val Cg1 20.324 1.0152 110.86 6.8996 18.249 1.4476 86.633 8.3163 15.485 0.98334 105.92 5.6104 15.861 0.86562 99.3 2.1738 142 Ala Cb 36.759 1.1845 121.54 5.9172 33.046 6.3225 110.58 6.5131 31.952 0.5862 119.93 2.5183 25.388 1.4716 101.06 6.6418 145 Ile Cd1 15.412 1.0308 94.023 6.8775 14.751 4.2972 97.327 10.104 11.527 0.75631 88.099 1.2343 12.303 0.24301 74.534 2.3356 145 Ile Cg2 22.517 2.0065 96.57 3.4961 19.328 2.0043 82.71 8.6701 19.322 0.61482 90.197 1.1173 16.299 0.7345 79.293 2.0768 146 Ala Cb 39.396 2.1238 128.11 3.8866 27.044 1.9428 127.17 18.845 36.386 1.8198 120.2 7.4105 23.894 1.4901 101.2 6.4423 147 Leu Cd1 30.214 0.60518 55.301 1.3376 22.473 1.0065 43.078 1.2974 27.857 0.74324 53.988 0.37026 20.608 0.31036 39.452 0.84676 147 Leu Cd2 30.887 0.81694 55.731 1.3904 24.076 2.8729 38.803 5.2005 29.569 0.8494 56.483 1.3865 21.122 0.36432 38.717 0.81129 155 Val Cg1 45.542 7.0525 120.6 5.8889 23.148 7.9483 126.11 24.051 41.517 3.9979 114.05 4.0875 30.05 1.815 98.344 5.3908 155 Val Cg2 20.408 0.93838 103.96 2.7084 21.006 1.1358 90.404 4.4876 17.173 0.72872 94.805 1.6355 15.942 0.61654 92.266 1.1412 156 Ala Cb 49.487 18.677 130.62 11.005 53.473 18.099 143.51 37.361 52.024 5.9227 135.03 4.8324 30.784 4.7444 117.27 10.031 170 Val Cg1 31.766 1.8288 78.88 2.2001 22.965 2.3299 56.439 3.4772 27.459 0.88129 70.232 1.2181 23.566 0.89465 58.232 1.7302 170 Val Cg2 44.168 1.4219 92.887 2.2123 29.038 3.981 70.973 2.2623 38.058 1.2339 86.128 1.3962 27.491 1.6855 61.871 1.0913 171 Ile Cd1 18.332 0.79961 60.318 4.2675 15.674 3.5328 44.328 6.4914 13.949 0.22035 43.556 1.2954 11.263 0.44817 36.21 1.4377 171 Ile Cg2 18.659 1.03 110.85 5.9101 17.351 1.1625 86.311 1.5445 15.704 0.33436 97.794 1.5409 15.1 0.52904 87.516 2.6872 172 Val Cg1 18.596 1.4039 110.36 4.5653 18.436 1.441 109.18 6.097 14.777 0.76164 96.868 3.0277 14.53 0.35968 85.772 4.6206 172 Val Cg2 40.237 1.2418 111.47 12.887 22.167 2.838 123.47 20.03 30.114 1.8084 115.28 1.5024 24.433 0.80716 97.386 6.6805 177 Leu Cd1 15.758 0.60802 52.178 1.7967 12.553 0.4367 48.493 5.5555 14.284 0.18479 48.306 1.0962 11.47 0.24047 42.199 1.8234 177 Leu Cd2 12.431 0.70349 60.508 2.5599 12.184 1.4996 46.131 2.68 11.855 0.47547 53.585 1.1885 9.6148 0.59228 45.495 2.7581 189 Val Cg1 31.407 0.62417 93.682 3.3408 22.818 2.9145 83.015 2.9119 25.302 0.49412 89.116 1.5923 20.499 0.59362 72.899 2.6286 189 Val Cg2 22.185 0.88118 87.761 4.9744 21.349 1.0494 73.573 4.0406 18.448 0.1573 86.419 1.0569 16.955 0.2896 71.229 3.5051 200 Ile Cd1 12.685 0.46568 87.279 4.3243 14.025 0.75599 70.736 4.4624 10.322 0.49907 84.852 1.5737 10.576 0.24051 70.7 1.4161 200 Ile Cg2 15.507 0.3489 98.026 2.1593 18.85 1.3856 87.235 4.1777 13.583 0.79779 92.13 2.3875 14.061 0.40868 80.242 2.528 202 Val Cg1 22.243 0.69233 96.826 3.0494 21.113 2.6283 72.275 3.6678 13.751 0.70835 83.75 2.584 13.764 0.2163 86.069 2.5068 203 Leu Cd1 16.109 0.22563 76.958 2.472 15.633 1.3168 68.391 1.7924 14.431 0.33206 71.731 1.3528 13.199 0.33823 63.456 2.5557 203 Leu Cd2 20.96 2.5057 82.031 6.1268 18.384 3.6552 89.365 16.143 18.488 0.52545 73.165 3.7817 15.347 0.61845 75.101 7.7269 204 Val Cg1 22.074 0.93274 116.07 4.905 24.045 2.2525 90.312 6.2482 19.216 0.61092 107.88 2.7902 17.164 0.4971 91.911 3.6866 204 Val Cg2 15.558 1.4215 101.41 2.8566 17.139 0.92423 87.697 6.3963 13.449 0.65218 103.38 3.0854 13.514 0.31688 87.577 1.2909 211 Val Cg1 21.331 0.65931 118.02 4.1112 19.563 2.4821 106.07 8.726 19.381 0.53279 101.43 1.9119 16.194 0.59598 90.921 2.6631 211 Val Cg2 18.499 1.1242 107.42 4.3227 18.205 2.8784 96.834 6.2527 16.424 0.92096 102.72 4.6154 14.897 0.51143 86.195 3.1991 212 Ala Cb 24.685 0.79789 118.23 4.0753 23.175 0.8142 110.49 5.4907 20.359 0.42868 115.36 2.0264 19.367 0.42539 96.334 3.0088 213 Val Cg1 33.396 2.4771 120.12 3.2183 28.804 2.418 105.75 7.4088 29.977 1.1538 118.95 2.3624 25.172 0.74144 93.632 2.5949 213 Val Cg2 17.177 0.86367 74.902 3.0107 13.598 0.53283 61.812 2.0186 16.278 0.37651 73.863 1.0669 12.506 0.41486 56.527 1.6952 216 Ala Cb 21.463 1.1241 112.07 2.5251 19.135 0.4516 94.411 3.263 18.433 0.3685 106.17 1.8981 17.062 0.42024 97.227 3.9255 218 Leu Cd1 42.637 5.0754 121.24 12.604 38.807 13.558 121.92 11.141 30.275 3.2781 115.83 3.6742 24.339 3.748 102.34 13.392 218 Leu Cd2 16.58 3.9366 85.18 2.9095 18.529 2.1 70.592 11.392 20 1.2742 83.607 5.9108 16.165 0.89227 73.386 3.7867 219 Leu Cd1 26.804 3.9181 119.02 15.322 28.067 6.4852 72.476 9.9278 23.653 4.9844 92.172 8.6475 18.863 2.0603 90.316 6.402 225 Val Cg1 27.564 1.9789 111.67 10.197 24.116 3.5434 96.298 12.786 24.522 1.0271 101.09 3.0596 19.916 0.91031 82.098 2.662 225 Val Cg2 25.814 0.95707 99.32 5.5348 30.048 3.8352 88.775 1.9299 23.58 0.48458 95.763 0.9879 20.205 0.96631 80.834 4.6379 228 Leu Cd1 35.025 2.5242 90.796 2.6472 25.59 1.7855 83.146 7.7307 28.754 0.7166 90.898 2.6333 23.624 1.0072 69.825 5.0092 228 Leu Cd2 28.509 1.3567 100.37 6.948 19.991 1.6915 79.761 8.5823 25.264 1.297 87.296 1.1718 20.002 1.0127 79.369 3.1018 231 Ile Cd1 17.06 1.269 82.006 4.7187 18.72 1.4067 80.04 6.758 13.201 0.55955 80.314 1.2771 12.307 0.2403 62.759 1.788 231 Ile Cg2 16.054 1.1018 103.1 1.8875 16.865 1.0967 91.874 6.7463 13.272 0.45288 99.854 1.8965 12.585 0.42985 90.969 3.5927 234 Leu Cd1 13.196 1.2874 84.025 8.0477 18.302 1.3302 75.838 5.8615 11.472 1.0327 79.83 5.1722 12.114 0.37426 66.595 3.4518 234 Leu Cd2 21.349 1.4081 94.38 6.2103 22.196 4.5494 71.876 6.9717 23.382 2.227 83.442 3.7278 16.661 1.8705 77.95 4.1998 236 Ile Cd1 11.398 0.68611 64.423 2.5787 12.96 1.2335 56.9 3.8608 9.718 0.29496 64.71 1.5406 9.5206 0.18019 55.119 0.78073 236 Ile Cg2 16.003 0.60628 101.47 2.2016 17.773 1.1531 82.976 2.2191 13.583 0.44174 99.635 1.6227 13.736 0.2534 85.124 3.0943 240 Ile Cd1 12.167 0.28454 62.92 3.3188 11.16 0.98604 60.261 3.9781 8.8355 0.17757 59.386 1.1495 9.3205 0.27415 54.714 1.3428 243 Thr Cg2 30.47 0.79481 75.109 0.88923 27.488 1.7167 55.907 2.1782 24.856 0.32258 69.414 1.1021 22.051 0.41154 53.68 1.2751 245 Ala Cb 47.848 3.8469 136.87 4.3078 33.823 2.9486 118.82 4.7423 38.063 2.151 134.91 4.8048 29.792 1.8993 112.6 15.91 248 Thr Cg1 26.507 1.6094 90.297 3.6501 24.298 3.3171 73.149 2.5836 24.199 0.7184 86.534 2.5701 20.342 0.46546 71.398 1.4766 249 Met Ce 9.9923 0.11808 55.929 1.2366 10.329 0.41204 51.358 2.7754 8.0177 0.24205 54.023 1.0129 8.1253 0.22177 47.957 0.99759 250 Ile Cd1 9.911 0.29446 50.75 0.69061 9.8661 0.74453 42.662 1.258 8.6064 0.10211 44.645 0.90134 8.1293 0.11365 38.861 0.5712 250 Ile Cg2 20.953 0.32705 76.019 0.9536 20.649 0.42127 62.681 2.8878 18.163 0.24022 74.331 1.1866 15.873 0.33223 62.104 0.73768 ; 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 16 'R1(Dz)_methyl 500' . . . 50285 1 17 'R1(Dz)_methyl 600' . . . 50285 1 18 'R2(D+)_methyl 500' . . . 50285 1 19 'R2(D+)_methyl 600' . . . 50285 1 20 'R(3Dz^2-2)_methyl 500' . . . 50285 1 21 'R(3Dz^2-2)_methyl 600' . . . 50285 1 22 'R(D+Dz + DzD+)_methyl 500' . . . 50285 1 23 'R(D+Dz + DzD+)_methyl 600' . . . 50285 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $software_1 . . 50285 1 3 $software_3 . . 50285 1 4 $software_4 . . 50285 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 50285 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'O-galectin-3C NOE 500' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 499.8598763 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 9 '1H-15N heteronoe 500' . . . 50285 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 50285 1 3 $software_3 . . 50285 1 4 $software_4 . . 50285 1 5 $software_5 . . 50285 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 LEU N N 15 . 1 1 2 2 LEU H H 1 0.429806 0.271753 . . . 114 LEU N . 114 LEU H 50285 1 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.663988 0.028484 . . . 115 ILE N . 115 ILE H 50285 1 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.752449 0.036005 . . . 116 VAL N . 116 VAL H 50285 1 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.804974 0.042019 . . . 118 TYR N . 118 TYR H 50285 1 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.835797 0.050197 . . . 119 ASN N . 119 ASN H 50285 1 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.752489 0.037593 . . . 120 LEU N . 120 LEU H 50285 1 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.935866 0.046841 . . . 122 LEU N . 122 LEU H 50285 1 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.739443 0.340871 . . . 124 GLY N . 124 GLY H 50285 1 9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.793516 0.033882 . . . 125 GLY N . 125 GLY H 50285 1 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.726788 0.034752 . . . 126 VAL N . 126 VAL H 50285 1 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.748302 0.037979 . . . 127 VAL N . 127 VAL H 50285 1 12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.764686 0.041198 . . . 129 ARG N . 129 ARG H 50285 1 13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.772385 0.031570 . . . 130 MET N . 130 MET H 50285 1 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.753068 0.043078 . . . 131 LEU N . 131 LEU H 50285 1 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.839686 0.045023 . . . 132 ILE N . 132 ILE H 50285 1 16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.842792 0.038263 . . . 133 THR N . 133 THR H 50285 1 17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.821885 0.040416 . . . 134 ILE N . 134 ILE H 50285 1 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.835490 0.044525 . . . 135 LEU N . 135 LEU H 50285 1 19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.797503 0.028401 . . . 136 GLY N . 136 GLY H 50285 1 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.844989 0.042243 . . . 137 THR N . 137 THR H 50285 1 21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.860408 0.034300 . . . 138 VAL N . 138 VAL H 50285 1 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.885840 0.045114 . . . 139 LYS N . 139 LYS H 50285 1 23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.935361 0.290382 . . . 141 ASN N . 141 ASN H 50285 1 24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.728734 0.023168 . . . 142 ALA N . 142 ALA H 50285 1 25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.809399 0.049942 . . . 143 ASN N . 143 ASN H 50285 1 26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.874580 0.037835 . . . 144 ARG N . 144 ARG H 50285 1 27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.720073 0.039249 . . . 145 ILE N . 145 ILE H 50285 1 28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.871352 0.039010 . . . 146 ALA N . 146 ALA H 50285 1 29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.878108 0.051564 . . . 147 LEU N . 147 LEU H 50285 1 30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.855801 0.042373 . . . 148 ASP N . 148 ASP H 50285 1 31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.839165 0.035173 . . . 149 PHE N . 149 PHE H 50285 1 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.863677 0.045184 . . . 150 GLN N . 150 GLN H 50285 1 33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.845026 0.047334 . . . 151 ARG N . 151 ARG H 50285 1 34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.840252 0.036201 . . . 154 ASP N . 154 ASP H 50285 1 35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.791099 0.045548 . . . 155 VAL N . 155 VAL H 50285 1 36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.829667 0.029056 . . . 156 ALA N . 156 ALA H 50285 1 37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.864052 0.034920 . . . 157 PHE N . 157 PHE H 50285 1 38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.812046 0.051653 . . . 158 HIS N . 158 HIS H 50285 1 39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.829465 0.044374 . . . 159 PHE N . 159 PHE H 50285 1 40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.865203 0.045872 . . . 160 ASN N . 160 ASN H 50285 1 41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.814314 0.048382 . . . 162 ARG N . 162 ARG H 50285 1 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.901085 0.054403 . . . 163 PHE N . 163 PHE H 50285 1 43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.816376 0.040435 . . . 164 ASN N . 164 ASN H 50285 1 44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.712838 0.027142 . . . 165 GLU N . 165 GLU H 50285 1 45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.750152 0.034814 . . . 167 ASN N . 167 ASN H 50285 1 46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.745153 0.029606 . . . 168 ARG N . 168 ARG H 50285 1 47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.778398 0.036290 . . . 169 ARG N . 169 ARG H 50285 1 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.768712 0.027208 . . . 170 VAL N . 170 VAL H 50285 1 49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.816626 0.040828 . . . 171 ILE N . 171 ILE H 50285 1 50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.736279 0.036858 . . . 172 VAL N . 172 VAL H 50285 1 51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.970284 0.056022 . . . 173 CYS N . 173 CYS H 50285 1 52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.772797 0.033190 . . . 174 ASN N . 174 ASN H 50285 1 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.812351 0.041765 . . . 175 THR N . 175 THR H 50285 1 54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.923440 0.053265 . . . 176 LYS N . 176 LYS H 50285 1 55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.835141 0.041965 . . . 177 LEU N . 177 LEU H 50285 1 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.757424 0.031923 . . . 178 ASP N . 178 ASP H 50285 1 57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.832891 0.038604 . . . 179 ASN N . 179 ASN H 50285 1 58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.795978 0.028487 . . . 180 ASN N . 180 ASN H 50285 1 59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.911280 0.054836 . . . 181 TRP N . 181 TRP H 50285 1 60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.790234 0.039248 . . . 182 GLY N . 182 GLY H 50285 1 61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.877615 0.049153 . . . 183 ARG N . 183 ARG H 50285 1 62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.750327 0.032273 . . . 184 GLU N . 184 GLU H 50285 1 63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.746709 0.039007 . . . 185 GLU N . 185 GLU H 50285 1 64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.744612 0.115358 . . . 186 ARG N . 186 ARG H 50285 1 65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.859486 0.046179 . . . 187 GLN N . 187 GLN H 50285 1 66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.794636 0.035728 . . . 189 VAL N . 189 VAL H 50285 1 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.861911 0.066429 . . . 190 PHE N . 190 PHE H 50285 1 68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.796504 0.029967 . . . 192 PHE N . 192 PHE H 50285 1 69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.823051 0.020884 . . . 193 GLU N . 193 GLU H 50285 1 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.896295 0.107067 . . . 194 SER N . 194 SER H 50285 1 71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.747818 0.038322 . . . 195 GLY N . 195 GLY H 50285 1 72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.855985 0.036275 . . . 196 LYS N . 196 LYS H 50285 1 73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.791513 0.032061 . . . 198 PHE N . 198 PHE H 50285 1 74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.854417 0.044894 . . . 199 LYS N . 199 LYS H 50285 1 75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.863969 0.041462 . . . 200 ILE N . 200 ILE H 50285 1 76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.853893 0.031289 . . . 201 GLN N . 201 GLN H 50285 1 77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.838440 0.045707 . . . 202 VAL N . 202 VAL H 50285 1 78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.878399 0.052662 . . . 203 LEU N . 203 LEU H 50285 1 79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.898429 0.049333 . . . 204 VAL N . 204 VAL H 50285 1 80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 1.016444 0.066405 . . . 205 GLU N . 205 GLU H 50285 1 81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.841245 0.071718 . . . 207 ASP N . 207 ASP H 50285 1 82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.782958 0.038992 . . . 208 HIS N . 208 HIS H 50285 1 83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.876417 0.053264 . . . 209 PHE N . 209 PHE H 50285 1 84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.827557 0.044748 . . . 210 LYS N . 210 LYS H 50285 1 85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.827944 0.057682 . . . 211 VAL N . 211 VAL H 50285 1 86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.910414 0.046649 . . . 212 ALA N . 212 ALA H 50285 1 87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.757137 0.037932 . . . 213 VAL N . 213 VAL H 50285 1 88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.846565 0.038187 . . . 214 ASN N . 214 ASN H 50285 1 89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.848387 0.040103 . . . 215 ASP N . 215 ASP H 50285 1 90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.818435 0.028909 . . . 216 ALA N . 216 ALA H 50285 1 91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.896559 0.067370 . . . 218 LEU N . 218 LEU H 50285 1 92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.833239 0.047659 . . . 219 LEU N . 219 LEU H 50285 1 93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.750336 0.039137 . . . 220 GLN N . 220 GLN H 50285 1 94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.987743 0.114482 . . . 221 TYR N . 221 TYR H 50285 1 95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.812649 0.032399 . . . 222 ASN N . 222 ASN H 50285 1 96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.800530 0.032969 . . . 223 HIS N . 223 HIS H 50285 1 97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.811780 0.064584 . . . 224 ARG N . 224 ARG H 50285 1 98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.822755 0.054516 . . . 225 VAL N . 225 VAL H 50285 1 99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.729381 0.107340 . . . 227 LYS N . 227 LYS H 50285 1 100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.893057 0.041352 . . . 228 LEU N . 228 LEU H 50285 1 101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.804845 0.030289 . . . 229 ASN N . 229 ASN H 50285 1 102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.842388 0.040780 . . . 230 GLU N . 230 GLU H 50285 1 103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.857842 0.038499 . . . 231 ILE N . 231 ILE H 50285 1 104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.719376 0.036396 . . . 232 SER N . 232 SER H 50285 1 105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.827216 0.031024 . . . 233 LYS N . 233 LYS H 50285 1 106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.746191 0.039007 . . . 234 LEU N . 234 LEU H 50285 1 107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.865987 0.046853 . . . 235 GLY N . 235 GLY H 50285 1 108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.885615 0.053110 . . . 236 ILE N . 236 ILE H 50285 1 109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.816603 0.024225 . . . 237 SER N . 237 SER H 50285 1 110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.860528 0.050500 . . . 238 GLY N . 238 GLY H 50285 1 111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.804585 0.021616 . . . 239 ASP N . 239 ASP H 50285 1 112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.778157 0.035682 . . . 240 ILE N . 240 ILE H 50285 1 113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.862637 0.047057 . . . 241 ASP N . 241 ASP H 50285 1 114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.774035 0.039794 . . . 242 LEU N . 242 LEU H 50285 1 115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.830381 0.052673 . . . 243 THR N . 243 THR H 50285 1 116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.759771 0.032206 . . . 244 SER N . 244 SER H 50285 1 117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.801318 0.034488 . . . 245 ALA N . 245 ALA H 50285 1 118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.836005 0.032556 . . . 246 SER N . 246 SER H 50285 1 119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.847717 0.032766 . . . 247 TYR N . 247 TYR H 50285 1 120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.778187 0.034726 . . . 248 THR N . 248 THR H 50285 1 121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.744042 0.035597 . . . 249 MET N . 249 MET H 50285 1 122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.781294 0.039068 . . . 250 ILE N . 250 ILE H 50285 1 stop_ save_ save_heteronucl_NOEs_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_2 _Heteronucl_NOE_list.Entry_ID 50285 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Name 'O-galectin-3C NOE 600' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 599.8821277 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 10 '1H-15N heteronoe 600' . . . 50285 2 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 50285 2 3 $software_3 . . 50285 2 4 $software_4 . . 50285 2 5 $software_5 . . 50285 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 LEU N N 15 . 1 1 2 2 LEU H H 1 0.369149 0.129135 . . . 114 LEU N . 114 LEU H 50285 2 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.668267 0.013522 . . . 115 ILE N . 115 ILE H 50285 2 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.669794 0.016123 . . . 116 VAL N . 116 VAL H 50285 2 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.815109 0.022622 . . . 118 TYR N . 118 TYR H 50285 2 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.763001 0.024684 . . . 119 ASN N . 119 ASN H 50285 2 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.784175 0.019855 . . . 120 LEU N . 120 LEU H 50285 2 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.782167 0.020794 . . . 122 LEU N . 122 LEU H 50285 2 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.993695 0.357687 . . . 124 GLY N . 124 GLY H 50285 2 9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.793138 0.016970 . . . 125 GLY N . 125 GLY H 50285 2 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.751420 0.018844 . . . 126 VAL N . 126 VAL H 50285 2 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.771058 0.020187 . . . 127 VAL N . 127 VAL H 50285 2 12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.783883 0.021330 . . . 129 ARG N . 129 ARG H 50285 2 13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.803006 0.017791 . . . 130 MET N . 130 MET H 50285 2 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.797024 0.022833 . . . 131 LEU N . 131 LEU H 50285 2 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.823488 0.022689 . . . 132 ILE N . 132 ILE H 50285 2 16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.789548 0.018477 . . . 133 THR N . 133 THR H 50285 2 17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.821920 0.020833 . . . 134 ILE N . 134 ILE H 50285 2 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.805093 0.020976 . . . 135 LEU N . 135 LEU H 50285 2 19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.769629 0.013340 . . . 136 GLY N . 136 GLY H 50285 2 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.802435 0.019485 . . . 137 THR N . 137 THR H 50285 2 21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.781334 0.018262 . . . 138 VAL N . 138 VAL H 50285 2 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.801772 0.021323 . . . 139 LYS N . 139 LYS H 50285 2 23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.762376 0.123311 . . . 141 ASN N . 141 ASN H 50285 2 24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.709144 0.010827 . . . 142 ALA N . 142 ALA H 50285 2 25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.803230 0.025978 . . . 143 ASN N . 143 ASN H 50285 2 26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.824785 0.019168 . . . 144 ARG N . 144 ARG H 50285 2 27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.787321 0.011601 . . . 145 ILE N . 145 ILE H 50285 2 28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.796373 0.017763 . . . 146 ALA N . 146 ALA H 50285 2 29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.802326 0.024845 . . . 147 LEU N . 147 LEU H 50285 2 30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.778795 0.018998 . . . 148 ASP N . 148 ASP H 50285 2 31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.821975 0.021180 . . . 149 PHE N . 149 PHE H 50285 2 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.752768 0.020321 . . . 150 GLN N . 150 GLN H 50285 2 33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.801438 0.024298 . . . 151 ARG N . 151 ARG H 50285 2 34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.775673 0.016806 . . . 154 ASP N . 154 ASP H 50285 2 35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.799399 0.024220 . . . 155 VAL N . 155 VAL H 50285 2 36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.805046 0.017072 . . . 156 ALA N . 156 ALA H 50285 2 37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.844431 0.018911 . . . 157 PHE N . 157 PHE H 50285 2 38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.813378 0.026730 . . . 158 HIS N . 158 HIS H 50285 2 39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.801280 0.022113 . . . 159 PHE N . 159 PHE H 50285 2 40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.798616 0.022431 . . . 160 ASN N . 160 ASN H 50285 2 41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.774563 0.025841 . . . 162 ARG N . 162 ARG H 50285 2 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.807920 0.027722 . . . 163 PHE N . 163 PHE H 50285 2 43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.764822 0.019715 . . . 164 ASN N . 164 ASN H 50285 2 44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.712336 0.015699 . . . 165 GLU N . 165 GLU H 50285 2 45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.785176 0.018156 . . . 167 ASN N . 167 ASN H 50285 2 46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.775728 0.016027 . . . 168 ARG N . 168 ARG H 50285 2 47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.748725 0.018710 . . . 169 ARG N . 169 ARG H 50285 2 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.785965 0.016329 . . . 170 VAL N . 170 VAL H 50285 2 49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.781148 0.020203 . . . 171 ILE N . 171 ILE H 50285 2 50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.798336 0.020984 . . . 172 VAL N . 172 VAL H 50285 2 51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.777410 0.025015 . . . 173 CYS N . 173 CYS H 50285 2 52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.809433 0.017857 . . . 174 ASN N . 174 ASN H 50285 2 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.796790 0.022845 . . . 175 THR N . 175 THR H 50285 2 54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.823461 0.023092 . . . 176 LYS N . 176 LYS H 50285 2 55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.787180 0.011557 . . . 177 LEU N . 177 LEU H 50285 2 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.784045 0.017972 . . . 178 ASP N . 178 ASP H 50285 2 57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.803211 0.017788 . . . 179 ASN N . 179 ASN H 50285 2 58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.782276 0.014870 . . . 180 ASN N . 180 ASN H 50285 2 59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.818432 0.024480 . . . 181 TRP N . 181 TRP H 50285 2 60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.814723 0.021467 . . . 182 GLY N . 182 GLY H 50285 2 61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.848663 0.023822 . . . 183 ARG N . 183 ARG H 50285 2 62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.795139 0.016629 . . . 184 GLU N . 184 GLU H 50285 2 63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.817894 0.022551 . . . 185 GLU N . 185 GLU H 50285 2 64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.722483 0.061351 . . . 186 ARG N . 186 ARG H 50285 2 65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.784045 0.021007 . . . 187 GLN N . 187 GLN H 50285 2 66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.784143 0.020194 . . . 189 VAL N . 189 VAL H 50285 2 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.776256 0.029786 . . . 190 PHE N . 190 PHE H 50285 2 68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.741657 0.007817 . . . 192 PHE N . 192 PHE H 50285 2 69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.796592 0.010314 . . . 193 GLU N . 193 GLU H 50285 2 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.781679 0.038057 . . . 194 SER N . 194 SER H 50285 2 71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.796613 0.022136 . . . 195 GLY N . 195 GLY H 50285 2 72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.977325 0.024605 . . . 196 LYS N . 196 LYS H 50285 2 73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.775829 0.015954 . . . 198 PHE N . 198 PHE H 50285 2 74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.790996 0.023695 . . . 199 LYS N . 199 LYS H 50285 2 75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.772960 0.019591 . . . 200 ILE N . 200 ILE H 50285 2 76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.793370 0.018400 . . . 201 GLN N . 201 GLN H 50285 2 77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.817518 0.023579 . . . 202 VAL N . 202 VAL H 50285 2 78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.814798 0.024808 . . . 203 LEU N . 203 LEU H 50285 2 79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.791227 0.022378 . . . 204 VAL N . 204 VAL H 50285 2 80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.833371 0.021506 . . . 205 GLU N . 205 GLU H 50285 2 81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.809142 0.024528 . . . 207 ASP N . 207 ASP H 50285 2 82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.774623 0.021121 . . . 208 HIS N . 208 HIS H 50285 2 83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.796009 0.024440 . . . 209 PHE N . 209 PHE H 50285 2 84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.838867 0.026308 . . . 210 LYS N . 210 LYS H 50285 2 85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.842299 0.054601 . . . 211 VAL N . 211 VAL H 50285 2 86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.832340 0.019737 . . . 212 ALA N . 212 ALA H 50285 2 87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.777022 0.021464 . . . 213 VAL N . 213 VAL H 50285 2 88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.773141 0.020468 . . . 214 ASN N . 214 ASN H 50285 2 89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.810807 0.019286 . . . 215 ASP N . 215 ASP H 50285 2 90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.809824 0.014644 . . . 216 ALA N . 216 ALA H 50285 2 91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.805090 0.015821 . . . 218 LEU N . 218 LEU H 50285 2 92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.828209 0.025756 . . . 219 LEU N . 219 LEU H 50285 2 93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.776282 0.020294 . . . 220 GLN N . 220 GLN H 50285 2 94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.835968 0.022761 . . . 221 TYR N . 221 TYR H 50285 2 95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.802949 0.015759 . . . 222 ASN N . 222 ASN H 50285 2 96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.813547 0.016982 . . . 223 HIS N . 223 HIS H 50285 2 97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.805168 0.038362 . . . 224 ARG N . 224 ARG H 50285 2 98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.740703 0.025047 . . . 225 VAL N . 225 VAL H 50285 2 99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.753950 0.058149 . . . 227 LYS N . 227 LYS H 50285 2 100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.777876 0.019134 . . . 228 LEU N . 228 LEU H 50285 2 101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.792387 0.015062 . . . 229 ASN N . 229 ASN H 50285 2 102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.754609 0.019041 . . . 230 GLU N . 230 GLU H 50285 2 103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.787037 0.019257 . . . 231 ILE N . 231 ILE H 50285 2 104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.714732 0.018603 . . . 232 SER N . 232 SER H 50285 2 105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.813487 0.016262 . . . 233 LYS N . 233 LYS H 50285 2 106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.802507 0.023950 . . . 234 LEU N . 234 LEU H 50285 2 107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.794771 0.022323 . . . 235 GLY N . 235 GLY H 50285 2 108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.818777 0.025339 . . . 236 ILE N . 236 ILE H 50285 2 109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.812497 0.020956 . . . 237 SER N . 237 SER H 50285 2 110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.765006 0.022833 . . . 238 GLY N . 238 GLY H 50285 2 111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.788152 0.016598 . . . 239 ASP N . 239 ASP H 50285 2 112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.800559 0.020705 . . . 240 ILE N . 240 ILE H 50285 2 113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.798886 0.012810 . . . 241 ASP N . 241 ASP H 50285 2 114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.782702 0.020527 . . . 242 LEU N . 242 LEU H 50285 2 115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.809477 0.027119 . . . 243 THR N . 243 THR H 50285 2 116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.779781 0.016870 . . . 244 SER N . 244 SER H 50285 2 117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.802322 0.017798 . . . 245 ALA N . 245 ALA H 50285 2 118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.791657 0.015570 . . . 246 SER N . 246 SER H 50285 2 119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.813509 0.016179 . . . 247 TYR N . 247 TYR H 50285 2 120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.811186 0.017384 . . . 248 THR N . 248 THR H 50285 2 121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.761556 0.019080 . . . 249 MET N . 249 MET H 50285 2 122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.770322 0.018953 . . . 250 ILE N . 250 ILE H 50285 2 stop_ save_ save_heteronucl_NOEs_3 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_3 _Heteronucl_NOE_list.Entry_ID 50285 _Heteronucl_NOE_list.ID 3 _Heteronucl_NOE_list.Name 'O-galectin-3C NOE 800' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800.066 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 11 '1H-15N heteronoe 800' . . . 50285 3 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 50285 3 3 $software_3 . . 50285 3 4 $software_4 . . 50285 3 5 $software_5 . . 50285 3 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 LEU N N 15 . 1 1 2 2 LEU H H 1 0.453318 0.039029 . . . 114 LEU N . 114 LEU H 50285 3 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.706790 0.007628 . . . 115 ILE N . 115 ILE H 50285 3 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.727048 0.008928 . . . 116 VAL N . 116 VAL H 50285 3 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.832077 0.010526 . . . 118 TYR N . 118 TYR H 50285 3 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.833618 0.012971 . . . 119 ASN N . 119 ASN H 50285 3 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.824816 0.010727 . . . 120 LEU N . 120 LEU H 50285 3 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.827557 0.010208 . . . 122 LEU N . 122 LEU H 50285 3 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.838138 0.096272 . . . 124 GLY N . 124 GLY H 50285 3 9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.825558 0.009637 . . . 125 GLY N . 125 GLY H 50285 3 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.781311 0.009521 . . . 126 VAL N . 126 VAL H 50285 3 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.818363 0.010879 . . . 127 VAL N . 127 VAL H 50285 3 12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.845859 0.011671 . . . 129 ARG N . 129 ARG H 50285 3 13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.835226 0.009398 . . . 130 MET N . 130 MET H 50285 3 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.855623 0.012310 . . . 131 LEU N . 131 LEU H 50285 3 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.837832 0.011341 . . . 132 ILE N . 132 ILE H 50285 3 16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.847222 0.009247 . . . 133 THR N . 133 THR H 50285 3 17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.843092 0.010511 . . . 134 ILE N . 134 ILE H 50285 3 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.855386 0.010543 . . . 135 LEU N . 135 LEU H 50285 3 19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.844171 0.008723 . . . 136 GLY N . 136 GLY H 50285 3 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.839234 0.010320 . . . 137 THR N . 137 THR H 50285 3 21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.837483 0.010234 . . . 138 VAL N . 138 VAL H 50285 3 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.850004 0.011676 . . . 139 LYS N . 139 LYS H 50285 3 23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.775649 0.049484 . . . 141 ASN N . 141 ASN H 50285 3 24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.740117 0.007038 . . . 142 ALA N . 142 ALA H 50285 3 25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.844455 0.012677 . . . 143 ASN N . 143 ASN H 50285 3 26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.844381 0.010498 . . . 144 ARG N . 144 ARG H 50285 3 27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.840539 0.011158 . . . 145 ILE N . 145 ILE H 50285 3 28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.856858 0.010379 . . . 146 ALA N . 146 ALA H 50285 3 29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.847699 0.011834 . . . 147 LEU N . 147 LEU H 50285 3 30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.841599 0.010079 . . . 148 ASP N . 148 ASP H 50285 3 31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.848483 0.008595 . . . 149 PHE N . 149 PHE H 50285 3 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.845360 0.010862 . . . 150 GLN N . 150 GLN H 50285 3 33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.838817 0.011406 . . . 151 ARG N . 151 ARG H 50285 3 34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.842654 0.009135 . . . 154 ASP N . 154 ASP H 50285 3 35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.829568 0.011963 . . . 155 VAL N . 155 VAL H 50285 3 36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.849180 0.007868 . . . 156 ALA N . 156 ALA H 50285 3 37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.843708 0.009561 . . . 157 PHE N . 157 PHE H 50285 3 38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.863719 0.014208 . . . 158 HIS N . 158 HIS H 50285 3 39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.848657 0.011196 . . . 159 PHE N . 159 PHE H 50285 3 40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.847437 0.011658 . . . 160 ASN N . 160 ASN H 50285 3 41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.849897 0.012484 . . . 162 ARG N . 162 ARG H 50285 3 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.850124 0.013625 . . . 163 PHE N . 163 PHE H 50285 3 43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.825526 0.010753 . . . 164 ASN N . 164 ASN H 50285 3 44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.776008 0.009077 . . . 165 GLU N . 165 GLU H 50285 3 45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.821402 0.010353 . . . 167 ASN N . 167 ASN H 50285 3 46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.806941 0.008155 . . . 168 ARG N . 168 ARG H 50285 3 47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.791853 0.009757 . . . 169 ARG N . 169 ARG H 50285 3 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.826080 0.006844 . . . 170 VAL N . 170 VAL H 50285 3 49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.820245 0.010485 . . . 171 ILE N . 171 ILE H 50285 3 50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.845681 0.010736 . . . 172 VAL N . 172 VAL H 50285 3 51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.848615 0.013528 . . . 173 CYS N . 173 CYS H 50285 3 52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.863704 0.010195 . . . 174 ASN N . 174 ASN H 50285 3 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.845652 0.011324 . . . 175 THR N . 175 THR H 50285 3 54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.859331 0.012712 . . . 176 LYS N . 176 LYS H 50285 3 55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.845621 0.010750 . . . 177 LEU N . 177 LEU H 50285 3 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.841615 0.009783 . . . 178 ASP N . 178 ASP H 50285 3 57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.849022 0.011184 . . . 179 ASN N . 179 ASN H 50285 3 58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.817583 0.008039 . . . 180 ASN N . 180 ASN H 50285 3 59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.859655 0.012523 . . . 181 TRP N . 181 TRP H 50285 3 60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.840413 0.010611 . . . 182 GLY N . 182 GLY H 50285 3 61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.854373 0.011884 . . . 183 ARG N . 183 ARG H 50285 3 62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.820391 0.009156 . . . 184 GLU N . 184 GLU H 50285 3 63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.826537 0.010816 . . . 185 GLU N . 185 GLU H 50285 3 64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.830109 0.029776 . . . 186 ARG N . 186 ARG H 50285 3 65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.824998 0.010861 . . . 187 GLN N . 187 GLN H 50285 3 66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.823841 0.010757 . . . 189 VAL N . 189 VAL H 50285 3 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.837806 0.014455 . . . 190 PHE N . 190 PHE H 50285 3 68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.797291 0.011423 . . . 192 PHE N . 192 PHE H 50285 3 69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.850233 0.005627 . . . 193 GLU N . 193 GLU H 50285 3 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.761484 0.017696 . . . 194 SER N . 194 SER H 50285 3 71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.796486 0.010704 . . . 195 GLY N . 195 GLY H 50285 3 72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.848294 0.009565 . . . 196 LYS N . 196 LYS H 50285 3 73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.832997 0.009371 . . . 198 PHE N . 198 PHE H 50285 3 74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.839554 0.011014 . . . 199 LYS N . 199 LYS H 50285 3 75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.858062 0.010724 . . . 200 ILE N . 200 ILE H 50285 3 76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.843887 0.008298 . . . 201 GLN N . 201 GLN H 50285 3 77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.837705 0.011410 . . . 202 VAL N . 202 VAL H 50285 3 78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.830176 0.015367 . . . 203 LEU N . 203 LEU H 50285 3 79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.860952 0.013710 . . . 204 VAL N . 204 VAL H 50285 3 80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.844695 0.011013 . . . 205 GLU N . 205 GLU H 50285 3 81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.852238 0.028641 . . . 207 ASP N . 207 ASP H 50285 3 82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.862916 0.016472 . . . 208 HIS N . 208 HIS H 50285 3 83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.870068 0.012868 . . . 209 PHE N . 209 PHE H 50285 3 84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.833166 0.013417 . . . 210 LYS N . 210 LYS H 50285 3 85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.845645 0.015768 . . . 211 VAL N . 211 VAL H 50285 3 86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.847884 0.010471 . . . 212 ALA N . 212 ALA H 50285 3 87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.844854 0.010904 . . . 213 VAL N . 213 VAL H 50285 3 88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.853236 0.011239 . . . 214 ASN N . 214 ASN H 50285 3 89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.836835 0.011339 . . . 215 ASP N . 215 ASP H 50285 3 90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.843454 0.008205 . . . 216 ALA N . 216 ALA H 50285 3 91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.841402 0.009979 . . . 218 LEU N . 218 LEU H 50285 3 92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.859341 0.014874 . . . 219 LEU N . 219 LEU H 50285 3 93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.844904 0.011283 . . . 220 GLN N . 220 GLN H 50285 3 94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.844357 0.010607 . . . 221 TYR N . 221 TYR H 50285 3 95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.839998 0.009914 . . . 222 ASN N . 222 ASN H 50285 3 96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.856313 0.009944 . . . 223 HIS N . 223 HIS H 50285 3 97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.835383 0.015787 . . . 224 ARG N . 224 ARG H 50285 3 98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.797954 0.012399 . . . 225 VAL N . 225 VAL H 50285 3 99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.764802 0.024402 . . . 227 LYS N . 227 LYS H 50285 3 100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.802366 0.010183 . . . 228 LEU N . 228 LEU H 50285 3 101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.838798 0.008554 . . . 229 ASN N . 229 ASN H 50285 3 102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.859970 0.010315 . . . 230 GLU N . 230 GLU H 50285 3 103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.835352 0.010504 . . . 231 ILE N . 231 ILE H 50285 3 104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.732761 0.009724 . . . 232 SER N . 232 SER H 50285 3 105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.832431 0.008729 . . . 233 LYS N . 233 LYS H 50285 3 106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.833318 0.011077 . . . 234 LEU N . 234 LEU H 50285 3 107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.831805 0.011918 . . . 235 GLY N . 235 GLY H 50285 3 108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.849187 0.012244 . . . 236 ILE N . 236 ILE H 50285 3 109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.850818 0.007136 . . . 237 SER N . 237 SER H 50285 3 110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.845877 0.013621 . . . 238 GLY N . 238 GLY H 50285 3 111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.850678 0.006801 . . . 239 ASP N . 239 ASP H 50285 3 112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.840094 0.010625 . . . 240 ILE N . 240 ILE H 50285 3 113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.834472 0.011219 . . . 241 ASP N . 241 ASP H 50285 3 114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.824848 0.010253 . . . 242 LEU N . 242 LEU H 50285 3 115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.820530 0.012945 . . . 243 THR N . 243 THR H 50285 3 116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.848232 0.009540 . . . 244 SER N . 244 SER H 50285 3 117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.847195 0.009301 . . . 245 ALA N . 245 ALA H 50285 3 118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.843918 0.008635 . . . 246 SER N . 246 SER H 50285 3 119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.850643 0.009158 . . . 247 TYR N . 247 TYR H 50285 3 120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.855352 0.009498 . . . 248 THR N . 248 THR H 50285 3 121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.797640 0.009547 . . . 249 MET N . 249 MET H 50285 3 122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.812629 0.009814 . . . 250 ILE N . 250 ILE H 50285 3 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 50285 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'T1 O-gal3C 500' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 499.8598763 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 'T1/R1 relaxation 500' . . . 50285 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 50285 1 4 $software_4 . . 50285 1 5 $software_5 . . 50285 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 LEU N N 15 1.541598 0.122598 . . 114 LEU N 50285 1 2 . 1 1 3 3 ILE N N 15 1.652453 0.004590 . . 115 ILE N 50285 1 3 . 1 1 4 4 VAL N N 15 1.763282 0.009495 . . 116 VAL N 50285 1 4 . 1 1 6 6 TYR N N 15 2.072552 0.009417 . . 118 TYR N 50285 1 5 . 1 1 7 7 ASN N N 15 1.884878 0.026226 . . 119 ASN N 50285 1 6 . 1 1 8 8 LEU N N 15 1.982419 0.013712 . . 120 LEU N 50285 1 7 . 1 1 10 10 LEU N N 15 1.934890 0.010720 . . 122 LEU N 50285 1 8 . 1 1 12 12 GLY N N 15 1.816161 0.172943 . . 124 GLY N 50285 1 9 . 1 1 13 13 GLY N N 15 1.986693 0.014870 . . 125 GLY N 50285 1 10 . 1 1 14 14 VAL N N 15 1.809930 0.010336 . . 126 VAL N 50285 1 11 . 1 1 15 15 VAL N N 15 1.930515 0.014998 . . 127 VAL N 50285 1 12 . 1 1 17 17 ARG N N 15 1.953895 0.011707 . . 129 ARG N 50285 1 13 . 1 1 18 18 MET N N 15 1.998413 0.010339 . . 130 MET N 50285 1 14 . 1 1 19 19 LEU N N 15 2.045803 0.015756 . . 131 LEU N 50285 1 15 . 1 1 20 20 ILE N N 15 2.013185 0.013129 . . 132 ILE N 50285 1 16 . 1 1 21 21 THR N N 15 1.977296 0.006342 . . 133 THR N 50285 1 17 . 1 1 22 22 ILE N N 15 2.035497 0.014733 . . 134 ILE N 50285 1 18 . 1 1 23 23 LEU N N 15 2.022288 0.008517 . . 135 LEU N 50285 1 19 . 1 1 24 24 GLY N N 15 2.052468 0.006121 . . 136 GLY N 50285 1 20 . 1 1 25 25 THR N N 15 2.005916 0.012715 . . 137 THR N 50285 1 21 . 1 1 26 26 VAL N N 15 1.975517 0.020198 . . 138 VAL N 50285 1 22 . 1 1 27 27 LYS N N 15 2.030151 0.007481 . . 139 LYS N 50285 1 23 . 1 1 29 29 ASN N N 15 2.006944 0.062150 . . 141 ASN N 50285 1 24 . 1 1 30 30 ALA N N 15 1.790390 0.008990 . . 142 ALA N 50285 1 25 . 1 1 31 31 ASN N N 15 1.911811 0.016172 . . 143 ASN N 50285 1 26 . 1 1 32 32 ARG N N 15 2.079444 0.022896 . . 144 ARG N 50285 1 27 . 1 1 33 33 ILE N N 15 1.993669 0.016667 . . 145 ILE N 50285 1 28 . 1 1 34 34 ALA N N 15 2.027402 0.006987 . . 146 ALA N 50285 1 29 . 1 1 35 35 LEU N N 15 1.976195 0.018474 . . 147 LEU N 50285 1 30 . 1 1 36 36 ASP N N 15 1.933482 0.014437 . . 148 ASP N 50285 1 31 . 1 1 37 37 PHE N N 15 1.958912 0.012994 . . 149 PHE N 50285 1 32 . 1 1 38 38 GLN N N 15 1.991189 0.012774 . . 150 GLN N 50285 1 33 . 1 1 39 39 ARG N N 15 1.946714 0.023901 . . 151 ARG N 50285 1 34 . 1 1 42 42 ASP N N 15 1.893453 0.007407 . . 154 ASP N 50285 1 35 . 1 1 43 43 VAL N N 15 1.948414 0.011303 . . 155 VAL N 50285 1 36 . 1 1 44 44 ALA N N 15 1.910152 0.033387 . . 156 ALA N 50285 1 37 . 1 1 45 45 PHE N N 15 2.083558 0.013661 . . 157 PHE N 50285 1 38 . 1 1 46 46 HIS N N 15 2.079850 0.006594 . . 158 HIS N 50285 1 39 . 1 1 47 47 PHE N N 15 2.035335 0.006885 . . 159 PHE N 50285 1 40 . 1 1 48 48 ASN N N 15 2.000180 0.010644 . . 160 ASN N 50285 1 41 . 1 1 50 50 ARG N N 15 2.052254 0.015249 . . 162 ARG N 50285 1 42 . 1 1 51 51 PHE N N 15 2.036414 0.011414 . . 163 PHE N 50285 1 43 . 1 1 52 52 ASN N N 15 1.959581 0.028842 . . 164 ASN N 50285 1 44 . 1 1 53 53 GLU N N 15 1.852361 0.017793 . . 165 GLU N 50285 1 45 . 1 1 55 55 ASN N N 15 1.949777 0.027659 . . 167 ASN N 50285 1 46 . 1 1 56 56 ARG N N 15 1.865552 0.009022 . . 168 ARG N 50285 1 47 . 1 1 57 57 ARG N N 15 1.869281 0.007754 . . 169 ARG N 50285 1 48 . 1 1 58 58 VAL N N 15 2.036859 0.016423 . . 170 VAL N 50285 1 49 . 1 1 59 59 ILE N N 15 2.030095 0.012093 . . 171 ILE N 50285 1 50 . 1 1 60 60 VAL N N 15 2.018834 0.011514 . . 172 VAL N 50285 1 51 . 1 1 61 61 CYS N N 15 1.994955 0.010630 . . 173 CYS N 50285 1 52 . 1 1 62 62 ASN N N 15 2.002593 0.008389 . . 174 ASN N 50285 1 53 . 1 1 63 63 THR N N 15 1.875308 0.017891 . . 175 THR N 50285 1 54 . 1 1 64 64 LYS N N 15 2.008857 0.014383 . . 176 LYS N 50285 1 55 . 1 1 65 65 LEU N N 15 1.920115 0.012426 . . 177 LEU N 50285 1 56 . 1 1 66 66 ASP N N 15 1.947712 0.012229 . . 178 ASP N 50285 1 57 . 1 1 67 67 ASN N N 15 1.950649 0.010911 . . 179 ASN N 50285 1 58 . 1 1 68 68 ASN N N 15 1.818455 0.009801 . . 180 ASN N 50285 1 59 . 1 1 69 69 TRP N N 15 1.910992 0.043252 . . 181 TRP N 50285 1 60 . 1 1 70 70 GLY N N 15 1.925897 0.009076 . . 182 GLY N 50285 1 61 . 1 1 71 71 ARG N N 15 1.983933 0.047389 . . 183 ARG N 50285 1 62 . 1 1 72 72 GLU N N 15 1.920005 0.005146 . . 184 GLU N 50285 1 63 . 1 1 73 73 GLU N N 15 1.943791 0.010289 . . 185 GLU N 50285 1 64 . 1 1 74 74 ARG N N 15 1.936995 0.035729 . . 186 ARG N 50285 1 65 . 1 1 75 75 GLN N N 15 1.936327 0.015177 . . 187 GLN N 50285 1 66 . 1 1 77 77 VAL N N 15 1.810618 0.009308 . . 189 VAL N 50285 1 67 . 1 1 78 78 PHE N N 15 1.946977 0.037579 . . 190 PHE N 50285 1 68 . 1 1 80 80 PHE N N 15 1.518492 0.010185 . . 192 PHE N 50285 1 69 . 1 1 81 81 GLU N N 15 2.117690 0.049104 . . 193 GLU N 50285 1 70 . 1 1 82 82 SER N N 15 1.838129 0.068791 . . 194 SER N 50285 1 71 . 1 1 83 83 GLY N N 15 1.943224 0.012792 . . 195 GLY N 50285 1 72 . 1 1 84 84 LYS N N 15 1.934532 0.003933 . . 196 LYS N 50285 1 73 . 1 1 86 86 PHE N N 15 1.945821 0.016770 . . 198 PHE N 50285 1 74 . 1 1 87 87 LYS N N 15 1.996779 0.010671 . . 199 LYS N 50285 1 75 . 1 1 88 88 ILE N N 15 2.006094 0.007321 . . 200 ILE N 50285 1 76 . 1 1 89 89 GLN N N 15 2.021622 0.017019 . . 201 GLN N 50285 1 77 . 1 1 90 90 VAL N N 15 1.919210 0.012750 . . 202 VAL N 50285 1 78 . 1 1 91 91 LEU N N 15 2.030846 0.018345 . . 203 LEU N 50285 1 79 . 1 1 92 92 VAL N N 15 2.037916 0.013401 . . 204 VAL N 50285 1 80 . 1 1 93 93 GLU N N 15 2.127518 0.030496 . . 205 GLU N 50285 1 81 . 1 1 95 95 ASP N N 15 1.972253 0.045043 . . 207 ASP N 50285 1 82 . 1 1 96 96 HIS N N 15 2.002341 0.021452 . . 208 HIS N 50285 1 83 . 1 1 97 97 PHE N N 15 1.980353 0.014166 . . 209 PHE N 50285 1 84 . 1 1 98 98 LYS N N 15 1.956814 0.009900 . . 210 LYS N 50285 1 85 . 1 1 99 99 VAL N N 15 1.982115 0.008197 . . 211 VAL N 50285 1 86 . 1 1 100 100 ALA N N 15 2.041898 0.011067 . . 212 ALA N 50285 1 87 . 1 1 101 101 VAL N N 15 1.997819 0.009278 . . 213 VAL N 50285 1 88 . 1 1 102 102 ASN N N 15 2.057097 0.012436 . . 214 ASN N 50285 1 89 . 1 1 103 103 ASP N N 15 2.018106 0.012188 . . 215 ASP N 50285 1 90 . 1 1 104 104 ALA N N 15 1.882823 0.007412 . . 216 ALA N 50285 1 91 . 1 1 106 106 LEU N N 15 2.107983 0.020645 . . 218 LEU N 50285 1 92 . 1 1 107 107 LEU N N 15 2.023740 0.017330 . . 219 LEU N 50285 1 93 . 1 1 108 108 GLN N N 15 1.991799 0.011268 . . 220 GLN N 50285 1 94 . 1 1 109 109 TYR N N 15 2.101605 0.047604 . . 221 TYR N 50285 1 95 . 1 1 110 110 ASN N N 15 1.965518 0.012010 . . 222 ASN N 50285 1 96 . 1 1 111 111 HIS N N 15 1.968083 0.022935 . . 223 HIS N 50285 1 97 . 1 1 112 112 ARG N N 15 1.937769 0.025289 . . 224 ARG N 50285 1 98 . 1 1 113 113 VAL N N 15 1.668801 0.016547 . . 225 VAL N 50285 1 99 . 1 1 115 115 LYS N N 15 1.743073 0.067802 . . 227 LYS N 50285 1 100 . 1 1 116 116 LEU N N 15 1.962106 0.015237 . . 228 LEU N 50285 1 101 . 1 1 117 117 ASN N N 15 2.048910 0.012705 . . 229 ASN N 50285 1 102 . 1 1 118 118 GLU N N 15 2.037354 0.009752 . . 230 GLU N 50285 1 103 . 1 1 119 119 ILE N N 15 1.984116 0.007125 . . 231 ILE N 50285 1 104 . 1 1 120 120 SER N N 15 1.794615 0.008043 . . 232 SER N 50285 1 105 . 1 1 121 121 LYS N N 15 2.103023 0.013850 . . 233 LYS N 50285 1 106 . 1 1 122 122 LEU N N 15 1.984612 0.009119 . . 234 LEU N 50285 1 107 . 1 1 123 123 GLY N N 15 2.023834 0.007617 . . 235 GLY N 50285 1 108 . 1 1 124 124 ILE N N 15 1.986658 0.017725 . . 236 ILE N 50285 1 109 . 1 1 125 125 SER N N 15 1.819247 0.031809 . . 237 SER N 50285 1 110 . 1 1 126 126 GLY N N 15 2.031972 0.012508 . . 238 GLY N 50285 1 111 . 1 1 127 127 ASP N N 15 1.936698 0.008730 . . 239 ASP N 50285 1 112 . 1 1 128 128 ILE N N 15 2.029384 0.006307 . . 240 ILE N 50285 1 113 . 1 1 129 129 ASP N N 15 2.043657 0.014087 . . 241 ASP N 50285 1 114 . 1 1 130 130 LEU N N 15 1.937423 0.015327 . . 242 LEU N 50285 1 115 . 1 1 131 131 THR N N 15 2.056858 0.008992 . . 243 THR N 50285 1 116 . 1 1 132 132 SER N N 15 1.970929 0.007700 . . 244 SER N 50285 1 117 . 1 1 133 133 ALA N N 15 1.995583 0.013572 . . 245 ALA N 50285 1 118 . 1 1 134 134 SER N N 15 1.952279 0.010562 . . 246 SER N 50285 1 119 . 1 1 135 135 TYR N N 15 1.959300 0.008992 . . 247 TYR N 50285 1 120 . 1 1 136 136 THR N N 15 1.991938 0.011465 . . 248 THR N 50285 1 121 . 1 1 137 137 MET N N 15 1.775356 0.019767 . . 249 MET N 50285 1 122 . 1 1 138 138 ILE N N 15 1.915317 0.009736 . . 250 ILE N 50285 1 stop_ save_ save_heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Entry_ID 50285 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name 'T1 O-gal3C 600' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 599.8821277 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 3 'T1/R1 relaxation 600' . . . 50285 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 50285 2 4 $software_4 . . 50285 2 5 $software_5 . . 50285 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 LEU N N 15 1.711081 0.044849 . . 114 LEU N 50285 2 2 . 1 1 3 3 ILE N N 15 1.367133 0.006692 . . 115 ILE N 50285 2 3 . 1 1 4 4 VAL N N 15 1.471249 0.004802 . . 116 VAL N 50285 2 4 . 1 1 6 6 TYR N N 15 1.702242 0.011261 . . 118 TYR N 50285 2 5 . 1 1 7 7 ASN N N 15 1.640932 0.034656 . . 119 ASN N 50285 2 6 . 1 1 8 8 LEU N N 15 1.628500 0.011609 . . 120 LEU N 50285 2 7 . 1 1 10 10 LEU N N 15 1.579879 0.010650 . . 122 LEU N 50285 2 8 . 1 1 12 12 GLY N N 15 1.889505 0.153200 . . 124 GLY N 50285 2 9 . 1 1 13 13 GLY N N 15 1.687389 0.010961 . . 125 GLY N 50285 2 10 . 1 1 14 14 VAL N N 15 1.509394 0.008024 . . 126 VAL N 50285 2 11 . 1 1 15 15 VAL N N 15 1.571970 0.007286 . . 127 VAL N 50285 2 12 . 1 1 17 17 ARG N N 15 1.614562 0.010408 . . 129 ARG N 50285 2 13 . 1 1 18 18 MET N N 15 1.668913 0.012897 . . 130 MET N 50285 2 14 . 1 1 19 19 LEU N N 15 1.719765 0.018062 . . 131 LEU N 50285 2 15 . 1 1 20 20 ILE N N 15 1.672849 0.011444 . . 132 ILE N 50285 2 16 . 1 1 21 21 THR N N 15 1.621991 0.007649 . . 133 THR N 50285 2 17 . 1 1 22 22 ILE N N 15 1.680902 0.012485 . . 134 ILE N 50285 2 18 . 1 1 23 23 LEU N N 15 1.665589 0.011346 . . 135 LEU N 50285 2 19 . 1 1 24 24 GLY N N 15 1.682245 0.008324 . . 136 GLY N 50285 2 20 . 1 1 25 25 THR N N 15 1.650653 0.008830 . . 137 THR N 50285 2 21 . 1 1 26 26 VAL N N 15 1.714851 0.019221 . . 138 VAL N 50285 2 22 . 1 1 27 27 LYS N N 15 1.679950 0.009080 . . 139 LYS N 50285 2 23 . 1 1 29 29 ASN N N 15 1.872102 0.099162 . . 141 ASN N 50285 2 24 . 1 1 30 30 ALA N N 15 1.537019 0.007715 . . 142 ALA N 50285 2 25 . 1 1 31 31 ASN N N 15 1.597372 0.014372 . . 143 ASN N 50285 2 26 . 1 1 32 32 ARG N N 15 1.669667 0.010322 . . 144 ARG N 50285 2 27 . 1 1 33 33 ILE N N 15 1.634526 0.010837 . . 145 ILE N 50285 2 28 . 1 1 34 34 ALA N N 15 1.669833 0.010812 . . 146 ALA N 50285 2 29 . 1 1 35 35 LEU N N 15 1.634480 0.011850 . . 147 LEU N 50285 2 30 . 1 1 36 36 ASP N N 15 1.563549 0.011992 . . 148 ASP N 50285 2 31 . 1 1 37 37 PHE N N 15 1.660054 0.015904 . . 149 PHE N 50285 2 32 . 1 1 38 38 GLN N N 15 1.626253 0.011839 . . 150 GLN N 50285 2 33 . 1 1 39 39 ARG N N 15 1.595124 0.008770 . . 151 ARG N 50285 2 34 . 1 1 42 42 ASP N N 15 1.628491 0.008129 . . 154 ASP N 50285 2 35 . 1 1 43 43 VAL N N 15 1.606833 0.019552 . . 155 VAL N 50285 2 36 . 1 1 44 44 ALA N N 15 1.657612 0.013228 . . 156 ALA N 50285 2 37 . 1 1 45 45 PHE N N 15 1.718915 0.008074 . . 157 PHE N 50285 2 38 . 1 1 46 46 HIS N N 15 1.736976 0.012663 . . 158 HIS N 50285 2 39 . 1 1 47 47 PHE N N 15 1.691814 0.012132 . . 159 PHE N 50285 2 40 . 1 1 48 48 ASN N N 15 1.672565 0.019416 . . 160 ASN N 50285 2 41 . 1 1 50 50 ARG N N 15 1.714734 0.013549 . . 162 ARG N 50285 2 42 . 1 1 51 51 PHE N N 15 1.678924 0.012068 . . 163 PHE N 50285 2 43 . 1 1 52 52 ASN N N 15 1.698452 0.027885 . . 164 ASN N 50285 2 44 . 1 1 53 53 GLU N N 15 1.611645 0.008604 . . 165 GLU N 50285 2 45 . 1 1 55 55 ASN N N 15 1.715219 0.021020 . . 167 ASN N 50285 2 46 . 1 1 56 56 ARG N N 15 1.577575 0.006552 . . 168 ARG N 50285 2 47 . 1 1 57 57 ARG N N 15 1.558575 0.008584 . . 169 ARG N 50285 2 48 . 1 1 58 58 VAL N N 15 1.664576 0.011046 . . 170 VAL N 50285 2 49 . 1 1 59 59 ILE N N 15 1.692178 0.011429 . . 171 ILE N 50285 2 50 . 1 1 60 60 VAL N N 15 1.680247 0.011282 . . 172 VAL N 50285 2 51 . 1 1 61 61 CYS N N 15 1.693995 0.018006 . . 173 CYS N 50285 2 52 . 1 1 62 62 ASN N N 15 1.675767 0.014022 . . 174 ASN N 50285 2 53 . 1 1 63 63 THR N N 15 1.597747 0.009334 . . 175 THR N 50285 2 54 . 1 1 64 64 LYS N N 15 1.679551 0.009389 . . 176 LYS N 50285 2 55 . 1 1 65 65 LEU N N 15 1.588061 0.009054 . . 177 LEU N 50285 2 56 . 1 1 66 66 ASP N N 15 1.653430 0.018154 . . 178 ASP N 50285 2 57 . 1 1 67 67 ASN N N 15 1.633075 0.007473 . . 179 ASN N 50285 2 58 . 1 1 68 68 ASN N N 15 1.525329 0.009372 . . 180 ASN N 50285 2 59 . 1 1 69 69 TRP N N 15 1.683616 0.032635 . . 181 TRP N 50285 2 60 . 1 1 70 70 GLY N N 15 1.635784 0.012756 . . 182 GLY N 50285 2 61 . 1 1 71 71 ARG N N 15 1.708159 0.042484 . . 183 ARG N 50285 2 62 . 1 1 72 72 GLU N N 15 1.635160 0.010618 . . 184 GLU N 50285 2 63 . 1 1 73 73 GLU N N 15 1.659332 0.015862 . . 185 GLU N 50285 2 64 . 1 1 74 74 ARG N N 15 1.649670 0.057064 . . 186 ARG N 50285 2 65 . 1 1 75 75 GLN N N 15 1.628144 0.006967 . . 187 GLN N 50285 2 66 . 1 1 77 77 VAL N N 15 1.565109 0.009220 . . 189 VAL N 50285 2 67 . 1 1 78 78 PHE N N 15 1.697095 0.036324 . . 190 PHE N 50285 2 68 . 1 1 80 80 PHE N N 15 1.303792 0.007842 . . 192 PHE N 50285 2 69 . 1 1 81 81 GLU N N 15 1.652489 0.023718 . . 193 GLU N 50285 2 70 . 1 1 82 82 SER N N 15 1.656729 0.049482 . . 194 SER N 50285 2 71 . 1 1 83 83 GLY N N 15 1.620023 0.009955 . . 195 GLY N 50285 2 72 . 1 1 84 84 LYS N N 15 1.699678 0.007226 . . 196 LYS N 50285 2 73 . 1 1 86 86 PHE N N 15 1.689744 0.014380 . . 198 PHE N 50285 2 74 . 1 1 87 87 LYS N N 15 1.644473 0.008771 . . 199 LYS N 50285 2 75 . 1 1 88 88 ILE N N 15 1.627498 0.007090 . . 200 ILE N 50285 2 76 . 1 1 89 89 GLN N N 15 1.608114 0.010082 . . 201 GLN N 50285 2 77 . 1 1 90 90 VAL N N 15 1.583688 0.010446 . . 202 VAL N 50285 2 78 . 1 1 91 91 LEU N N 15 1.651386 0.010809 . . 203 LEU N 50285 2 79 . 1 1 92 92 VAL N N 15 1.702440 0.013256 . . 204 VAL N 50285 2 80 . 1 1 93 93 GLU N N 15 1.653886 0.012699 . . 205 GLU N 50285 2 81 . 1 1 95 95 ASP N N 15 1.796494 0.037332 . . 207 ASP N 50285 2 82 . 1 1 96 96 HIS N N 15 1.718251 0.008164 . . 208 HIS N 50285 2 83 . 1 1 97 97 PHE N N 15 1.646562 0.012864 . . 209 PHE N 50285 2 84 . 1 1 98 98 LYS N N 15 1.621291 0.014703 . . 210 LYS N 50285 2 85 . 1 1 99 99 VAL N N 15 1.647295 0.009981 . . 211 VAL N 50285 2 86 . 1 1 100 100 ALA N N 15 1.689512 0.005851 . . 212 ALA N 50285 2 87 . 1 1 101 101 VAL N N 15 1.640408 0.010887 . . 213 VAL N 50285 2 88 . 1 1 102 102 ASN N N 15 1.746299 0.014424 . . 214 ASN N 50285 2 89 . 1 1 103 103 ASP N N 15 1.706620 0.009380 . . 215 ASP N 50285 2 90 . 1 1 104 104 ALA N N 15 1.582846 0.007100 . . 216 ALA N 50285 2 91 . 1 1 106 106 LEU N N 15 1.674267 0.012111 . . 218 LEU N 50285 2 92 . 1 1 107 107 LEU N N 15 1.667053 0.009995 . . 219 LEU N 50285 2 93 . 1 1 108 108 GLN N N 15 1.668407 0.014801 . . 220 GLN N 50285 2 94 . 1 1 109 109 TYR N N 15 1.574207 0.012553 . . 221 TYR N 50285 2 95 . 1 1 110 110 ASN N N 15 1.679384 0.008774 . . 222 ASN N 50285 2 96 . 1 1 111 111 HIS N N 15 1.626274 0.008391 . . 223 HIS N 50285 2 97 . 1 1 112 112 ARG N N 15 1.624672 0.018112 . . 224 ARG N 50285 2 98 . 1 1 113 113 VAL N N 15 1.449290 0.012026 . . 225 VAL N 50285 2 99 . 1 1 115 115 LYS N N 15 1.561026 0.055301 . . 227 LYS N 50285 2 100 . 1 1 116 116 LEU N N 15 1.631252 0.012985 . . 228 LEU N 50285 2 101 . 1 1 117 117 ASN N N 15 1.743954 0.012297 . . 229 ASN N 50285 2 102 . 1 1 118 118 GLU N N 15 1.738262 0.013281 . . 230 GLU N 50285 2 103 . 1 1 119 119 ILE N N 15 1.671008 0.009593 . . 231 ILE N 50285 2 104 . 1 1 120 120 SER N N 15 1.501430 0.008701 . . 232 SER N 50285 2 105 . 1 1 121 121 LYS N N 15 1.767160 0.009203 . . 233 LYS N 50285 2 106 . 1 1 122 122 LEU N N 15 1.634464 0.011870 . . 234 LEU N 50285 2 107 . 1 1 123 123 GLY N N 15 1.655277 0.010555 . . 235 GLY N 50285 2 108 . 1 1 124 124 ILE N N 15 1.643984 0.013493 . . 236 ILE N 50285 2 109 . 1 1 125 125 SER N N 15 1.560092 0.015342 . . 237 SER N 50285 2 110 . 1 1 126 126 GLY N N 15 1.705577 0.014096 . . 238 GLY N 50285 2 111 . 1 1 127 127 ASP N N 15 1.608737 0.014429 . . 239 ASP N 50285 2 112 . 1 1 128 128 ILE N N 15 1.659457 0.008882 . . 240 ILE N 50285 2 113 . 1 1 129 129 ASP N N 15 1.679070 0.011078 . . 241 ASP N 50285 2 114 . 1 1 130 130 LEU N N 15 1.597945 0.015218 . . 242 LEU N 50285 2 115 . 1 1 131 131 THR N N 15 1.710375 0.013085 . . 243 THR N 50285 2 116 . 1 1 132 132 SER N N 15 1.637727 0.006593 . . 244 SER N 50285 2 117 . 1 1 133 133 ALA N N 15 1.671368 0.006024 . . 245 ALA N 50285 2 118 . 1 1 134 134 SER N N 15 1.639683 0.010997 . . 246 SER N 50285 2 119 . 1 1 135 135 TYR N N 15 1.684476 0.006661 . . 247 TYR N 50285 2 120 . 1 1 136 136 THR N N 15 1.656660 0.008233 . . 248 THR N 50285 2 121 . 1 1 137 137 MET N N 15 1.548381 0.021424 . . 249 MET N 50285 2 122 . 1 1 138 138 ILE N N 15 1.595130 0.006958 . . 250 ILE N 50285 2 stop_ save_ save_heteronucl_T1_relaxation_3 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_3 _Heteronucl_T1_list.Entry_ID 50285 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Name 'T1 O-gal3C 800' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800.066 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 4 'T1/R1 relaxation 800' . . . 50285 3 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 50285 3 4 $software_4 . . 50285 3 5 $software_5 . . 50285 3 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 LEU N N 15 1.089660 0.052062 . . 114 LEU N 50285 3 2 . 1 1 3 3 ILE N N 15 0.998617 0.011214 . . 115 ILE N 50285 3 3 . 1 1 4 4 VAL N N 15 1.078827 0.007749 . . 116 VAL N 50285 3 4 . 1 1 6 6 TYR N N 15 1.198161 0.007704 . . 118 TYR N 50285 3 5 . 1 1 7 7 ASN N N 15 1.160218 0.042852 . . 119 ASN N 50285 3 6 . 1 1 8 8 LEU N N 15 1.121462 0.011052 . . 120 LEU N 50285 3 7 . 1 1 10 10 LEU N N 15 1.073137 0.010086 . . 122 LEU N 50285 3 8 . 1 1 12 12 GLY N N 15 1.066633 0.027764 . . 124 GLY N 50285 3 9 . 1 1 13 13 GLY N N 15 1.170591 0.005225 . . 125 GLY N 50285 3 10 . 1 1 14 14 VAL N N 15 1.080798 0.008097 . . 126 VAL N 50285 3 11 . 1 1 15 15 VAL N N 15 1.102758 0.006943 . . 127 VAL N 50285 3 12 . 1 1 17 17 ARG N N 15 1.117985 0.009335 . . 129 ARG N 50285 3 13 . 1 1 18 18 MET N N 15 1.180489 0.007554 . . 130 MET N 50285 3 14 . 1 1 19 19 LEU N N 15 1.183932 0.013168 . . 131 LEU N 50285 3 15 . 1 1 20 20 ILE N N 15 1.161264 0.009075 . . 132 ILE N 50285 3 16 . 1 1 21 21 THR N N 15 1.115006 0.009416 . . 133 THR N 50285 3 17 . 1 1 22 22 ILE N N 15 1.157988 0.007464 . . 134 ILE N 50285 3 18 . 1 1 23 23 LEU N N 15 1.151672 0.005060 . . 135 LEU N 50285 3 19 . 1 1 24 24 GLY N N 15 1.169704 0.006130 . . 136 GLY N 50285 3 20 . 1 1 25 25 THR N N 15 1.143342 0.011137 . . 137 THR N 50285 3 21 . 1 1 26 26 VAL N N 15 1.216325 0.010969 . . 138 VAL N 50285 3 22 . 1 1 27 27 LYS N N 15 1.187341 0.005974 . . 139 LYS N 50285 3 23 . 1 1 29 29 ASN N N 15 1.104535 0.043425 . . 141 ASN N 50285 3 24 . 1 1 30 30 ALA N N 15 1.113333 0.008334 . . 142 ALA N 50285 3 25 . 1 1 31 31 ASN N N 15 1.090096 0.013351 . . 143 ASN N 50285 3 26 . 1 1 32 32 ARG N N 15 1.175910 0.012483 . . 144 ARG N 50285 3 27 . 1 1 33 33 ILE N N 15 1.108806 0.010940 . . 145 ILE N 50285 3 28 . 1 1 34 34 ALA N N 15 1.166841 0.005470 . . 146 ALA N 50285 3 29 . 1 1 35 35 LEU N N 15 1.109400 0.006712 . . 147 LEU N 50285 3 30 . 1 1 36 36 ASP N N 15 1.071382 0.006889 . . 148 ASP N 50285 3 31 . 1 1 37 37 PHE N N 15 1.112276 0.014145 . . 149 PHE N 50285 3 32 . 1 1 38 38 GLN N N 15 1.124442 0.007960 . . 150 GLN N 50285 3 33 . 1 1 39 39 ARG N N 15 1.085104 0.012741 . . 151 ARG N 50285 3 34 . 1 1 42 42 ASP N N 15 1.136662 0.010721 . . 154 ASP N 50285 3 35 . 1 1 43 43 VAL N N 15 1.094800 0.010595 . . 155 VAL N 50285 3 36 . 1 1 44 44 ALA N N 15 1.199707 0.012295 . . 156 ALA N 50285 3 37 . 1 1 45 45 PHE N N 15 1.204730 0.010761 . . 157 PHE N 50285 3 38 . 1 1 46 46 HIS N N 15 1.194351 0.009787 . . 158 HIS N 50285 3 39 . 1 1 47 47 PHE N N 15 1.153997 0.005093 . . 159 PHE N 50285 3 40 . 1 1 48 48 ASN N N 15 1.118384 0.017450 . . 160 ASN N 50285 3 41 . 1 1 50 50 ARG N N 15 1.172343 0.015680 . . 162 ARG N 50285 3 42 . 1 1 51 51 PHE N N 15 1.157956 0.016189 . . 163 PHE N 50285 3 43 . 1 1 52 52 ASN N N 15 1.202630 0.032612 . . 164 ASN N 50285 3 44 . 1 1 53 53 GLU N N 15 1.166720 0.017335 . . 165 GLU N 50285 3 45 . 1 1 55 55 ASN N N 15 1.210002 0.020280 . . 167 ASN N 50285 3 46 . 1 1 56 56 ARG N N 15 1.118601 0.006603 . . 168 ARG N 50285 3 47 . 1 1 57 57 ARG N N 15 1.086988 0.009085 . . 169 ARG N 50285 3 48 . 1 1 58 58 VAL N N 15 1.161035 0.010116 . . 170 VAL N 50285 3 49 . 1 1 59 59 ILE N N 15 1.180969 0.007514 . . 171 ILE N 50285 3 50 . 1 1 60 60 VAL N N 15 1.145715 0.005879 . . 172 VAL N 50285 3 51 . 1 1 61 61 CYS N N 15 1.149292 0.013679 . . 173 CYS N 50285 3 52 . 1 1 62 62 ASN N N 15 1.146020 0.010160 . . 174 ASN N 50285 3 53 . 1 1 63 63 THR N N 15 1.051481 0.013022 . . 175 THR N 50285 3 54 . 1 1 64 64 LYS N N 15 1.148214 0.009312 . . 176 LYS N 50285 3 55 . 1 1 65 65 LEU N N 15 1.083856 0.010022 . . 177 LEU N 50285 3 56 . 1 1 66 66 ASP N N 15 1.146328 0.004598 . . 178 ASP N 50285 3 57 . 1 1 67 67 ASN N N 15 1.150455 0.014382 . . 179 ASN N 50285 3 58 . 1 1 68 68 ASN N N 15 1.059578 0.010283 . . 180 ASN N 50285 3 59 . 1 1 69 69 TRP N N 15 1.172798 0.027848 . . 181 TRP N 50285 3 60 . 1 1 70 70 GLY N N 15 1.101322 0.008988 . . 182 GLY N 50285 3 61 . 1 1 71 71 ARG N N 15 1.192464 0.031629 . . 183 ARG N 50285 3 62 . 1 1 72 72 GLU N N 15 1.160863 0.006737 . . 184 GLU N 50285 3 63 . 1 1 73 73 GLU N N 15 1.122809 0.010484 . . 185 GLU N 50285 3 64 . 1 1 74 74 ARG N N 15 1.147765 0.040081 . . 186 ARG N 50285 3 65 . 1 1 75 75 GLN N N 15 1.131340 0.005129 . . 187 GLN N 50285 3 66 . 1 1 77 77 VAL N N 15 1.139768 0.006069 . . 189 VAL N 50285 3 67 . 1 1 78 78 PHE N N 15 1.196063 0.049408 . . 190 PHE N 50285 3 68 . 1 1 80 80 PHE N N 15 0.922750 0.012847 . . 192 PHE N 50285 3 69 . 1 1 81 81 GLU N N 15 1.130474 0.008662 . . 193 GLU N 50285 3 70 . 1 1 82 82 SER N N 15 1.120649 0.037031 . . 194 SER N 50285 3 71 . 1 1 83 83 GLY N N 15 1.119944 0.009130 . . 195 GLY N 50285 3 72 . 1 1 84 84 LYS N N 15 1.145756 0.007312 . . 196 LYS N 50285 3 73 . 1 1 86 86 PHE N N 15 1.185194 0.008802 . . 198 PHE N 50285 3 74 . 1 1 87 87 LYS N N 15 1.143707 0.006699 . . 199 LYS N 50285 3 75 . 1 1 88 88 ILE N N 15 1.134744 0.008061 . . 200 ILE N 50285 3 76 . 1 1 89 89 GLN N N 15 1.120390 0.009254 . . 201 GLN N 50285 3 77 . 1 1 90 90 VAL N N 15 1.083647 0.006681 . . 202 VAL N 50285 3 78 . 1 1 91 91 LEU N N 15 1.162300 0.006740 . . 203 LEU N 50285 3 79 . 1 1 92 92 VAL N N 15 1.169480 0.007786 . . 204 VAL N 50285 3 80 . 1 1 93 93 GLU N N 15 1.127869 0.006100 . . 205 GLU N 50285 3 81 . 1 1 95 95 ASP N N 15 1.244880 0.038895 . . 207 ASP N 50285 3 82 . 1 1 96 96 HIS N N 15 1.200158 0.007390 . . 208 HIS N 50285 3 83 . 1 1 97 97 PHE N N 15 1.121258 0.017272 . . 209 PHE N 50285 3 84 . 1 1 98 98 LYS N N 15 1.101422 0.009493 . . 210 LYS N 50285 3 85 . 1 1 99 99 VAL N N 15 1.134318 0.017101 . . 211 VAL N 50285 3 86 . 1 1 100 100 ALA N N 15 1.182237 0.005640 . . 212 ALA N 50285 3 87 . 1 1 101 101 VAL N N 15 1.127099 0.005713 . . 213 VAL N 50285 3 88 . 1 1 102 102 ASN N N 15 1.216165 0.004652 . . 214 ASN N 50285 3 89 . 1 1 103 103 ASP N N 15 1.208634 0.008672 . . 215 ASP N 50285 3 90 . 1 1 104 104 ALA N N 15 1.134595 0.007118 . . 216 ALA N 50285 3 91 . 1 1 106 106 LEU N N 15 1.169549 0.006017 . . 218 LEU N 50285 3 92 . 1 1 107 107 LEU N N 15 1.167972 0.013085 . . 219 LEU N 50285 3 93 . 1 1 108 108 GLN N N 15 1.173601 0.007722 . . 220 GLN N 50285 3 94 . 1 1 109 109 TYR N N 15 1.099586 0.008699 . . 221 TYR N 50285 3 95 . 1 1 110 110 ASN N N 15 1.130221 0.011649 . . 222 ASN N 50285 3 96 . 1 1 111 111 HIS N N 15 1.121119 0.012788 . . 223 HIS N 50285 3 97 . 1 1 112 112 ARG N N 15 1.106790 0.016816 . . 224 ARG N 50285 3 98 . 1 1 113 113 VAL N N 15 0.974380 0.009913 . . 225 VAL N 50285 3 99 . 1 1 115 115 LYS N N 15 1.036504 0.020502 . . 227 LYS N 50285 3 100 . 1 1 116 116 LEU N N 15 1.159113 0.011745 . . 228 LEU N 50285 3 101 . 1 1 117 117 ASN N N 15 1.262375 0.015619 . . 229 ASN N 50285 3 102 . 1 1 118 118 GLU N N 15 1.209442 0.008829 . . 230 GLU N 50285 3 103 . 1 1 119 119 ILE N N 15 1.145850 0.012009 . . 231 ILE N 50285 3 104 . 1 1 120 120 SER N N 15 1.052722 0.007933 . . 232 SER N 50285 3 105 . 1 1 121 121 LYS N N 15 1.251744 0.009975 . . 233 LYS N 50285 3 106 . 1 1 122 122 LEU N N 15 1.132695 0.015041 . . 234 LEU N 50285 3 107 . 1 1 123 123 GLY N N 15 1.155879 0.006014 . . 235 GLY N 50285 3 108 . 1 1 124 124 ILE N N 15 1.125703 0.007724 . . 236 ILE N 50285 3 109 . 1 1 125 125 SER N N 15 1.128891 0.008341 . . 237 SER N 50285 3 110 . 1 1 126 126 GLY N N 15 1.208853 0.009689 . . 238 GLY N 50285 3 111 . 1 1 127 127 ASP N N 15 1.114401 0.009465 . . 239 ASP N 50285 3 112 . 1 1 128 128 ILE N N 15 1.157538 0.006157 . . 240 ILE N 50285 3 113 . 1 1 129 129 ASP N N 15 1.159924 0.007685 . . 241 ASP N 50285 3 114 . 1 1 130 130 LEU N N 15 1.120934 0.005682 . . 242 LEU N 50285 3 115 . 1 1 131 131 THR N N 15 1.210554 0.007939 . . 243 THR N 50285 3 116 . 1 1 132 132 SER N N 15 1.160090 0.004372 . . 244 SER N 50285 3 117 . 1 1 133 133 ALA N N 15 1.183846 0.009591 . . 245 ALA N 50285 3 118 . 1 1 134 134 SER N N 15 1.126060 0.009563 . . 246 SER N 50285 3 119 . 1 1 135 135 TYR N N 15 1.185940 0.007848 . . 247 TYR N 50285 3 120 . 1 1 136 136 THR N N 15 1.146858 0.009390 . . 248 THR N 50285 3 121 . 1 1 137 137 MET N N 15 1.114654 0.026391 . . 249 MET N 50285 3 122 . 1 1 138 138 ILE N N 15 1.142400 0.015125 . . 250 ILE N 50285 3 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50285 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'T2 O-gal3C 500' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method Thermocouple _Heteronucl_T2_list.Temp_control_method NA _Heteronucl_T2_list.Spectrometer_frequency_1H 499.8598763 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 5 'T2/R2 relaxation 500' . . . 50285 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 50285 1 4 $software_4 . . 50285 1 5 $software_5 . . 50285 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LEU N N 15 8.782689 0.335010 . . . . 114 LEU N 50285 1 2 . 1 1 3 3 ILE N N 15 7.415957 0.031838 . . . . 115 ILE N 50285 1 3 . 1 1 4 4 VAL N N 15 7.818099 0.060633 . . . . 116 VAL N 50285 1 4 . 1 1 6 6 TYR N N 15 8.951613 0.055602 . . . . 118 TYR N 50285 1 5 . 1 1 7 7 ASN N N 15 9.223933 0.164268 . . . . 119 ASN N 50285 1 6 . 1 1 8 8 LEU N N 15 8.783592 0.090420 . . . . 120 LEU N 50285 1 7 . 1 1 10 10 LEU N N 15 8.685255 0.041355 . . . . 122 LEU N 50285 1 8 . 1 1 12 12 GLY N N 15 12.76605 1.151657 . . . . 124 GLY N 50285 1 9 . 1 1 13 13 GLY N N 15 9.168907 0.056626 . . . . 125 GLY N 50285 1 10 . 1 1 14 14 VAL N N 15 8.403536 0.085710 . . . . 126 VAL N 50285 1 11 . 1 1 15 15 VAL N N 15 9.558600 0.068944 . . . . 127 VAL N 50285 1 12 . 1 1 17 17 ARG N N 15 9.172443 0.058017 . . . . 129 ARG N 50285 1 13 . 1 1 18 18 MET N N 15 9.066777 0.111844 . . . . 130 MET N 50285 1 14 . 1 1 19 19 LEU N N 15 9.432692 0.091599 . . . . 131 LEU N 50285 1 15 . 1 1 20 20 ILE N N 15 9.111171 0.050001 . . . . 132 ILE N 50285 1 16 . 1 1 21 21 THR N N 15 11.02057 0.212898 . . . . 133 THR N 50285 1 17 . 1 1 22 22 ILE N N 15 8.840074 0.050236 . . . . 134 ILE N 50285 1 18 . 1 1 23 23 LEU N N 15 8.949856 0.094394 . . . . 135 LEU N 50285 1 19 . 1 1 24 24 GLY N N 15 8.653050 0.136421 . . . . 136 GLY N 50285 1 20 . 1 1 25 25 THR N N 15 8.747298 0.053090 . . . . 137 THR N 50285 1 21 . 1 1 26 26 VAL N N 15 9.238995 0.091454 . . . . 138 VAL N 50285 1 22 . 1 1 27 27 LYS N N 15 9.649208 0.109495 . . . . 139 LYS N 50285 1 23 . 1 1 29 29 ASN N N 15 11.27303 0.738161 . . . . 141 ASN N 50285 1 24 . 1 1 30 30 ALA N N 15 8.107955 0.076432 . . . . 142 ALA N 50285 1 25 . 1 1 31 31 ASN N N 15 8.756760 0.074834 . . . . 143 ASN N 50285 1 26 . 1 1 32 32 ARG N N 15 9.274229 0.122223 . . . . 144 ARG N 50285 1 27 . 1 1 33 33 ILE N N 15 8.932434 0.082295 . . . . 145 ILE N 50285 1 28 . 1 1 34 34 ALA N N 15 8.997194 0.092453 . . . . 146 ALA N 50285 1 29 . 1 1 35 35 LEU N N 15 9.023957 0.065507 . . . . 147 LEU N 50285 1 30 . 1 1 36 36 ASP N N 15 8.573456 0.088990 . . . . 148 ASP N 50285 1 31 . 1 1 37 37 PHE N N 15 9.206727 0.080944 . . . . 149 PHE N 50285 1 32 . 1 1 38 38 GLN N N 15 8.894544 0.021234 . . . . 150 GLN N 50285 1 33 . 1 1 39 39 ARG N N 15 9.467483 0.084135 . . . . 151 ARG N 50285 1 34 . 1 1 42 42 ASP N N 15 9.592955 0.046054 . . . . 154 ASP N 50285 1 35 . 1 1 43 43 VAL N N 15 9.104103 0.118715 . . . . 155 VAL N 50285 1 36 . 1 1 44 44 ALA N N 15 9.210041 0.132860 . . . . 156 ALA N 50285 1 37 . 1 1 45 45 PHE N N 15 9.393622 0.079271 . . . . 157 PHE N 50285 1 38 . 1 1 46 46 HIS N N 15 9.433723 0.067687 . . . . 158 HIS N 50285 1 39 . 1 1 47 47 PHE N N 15 8.990098 0.027343 . . . . 159 PHE N 50285 1 40 . 1 1 48 48 ASN N N 15 9.315892 0.056241 . . . . 160 ASN N 50285 1 41 . 1 1 50 50 ARG N N 15 9.141713 0.088716 . . . . 162 ARG N 50285 1 42 . 1 1 51 51 PHE N N 15 9.086390 0.141323 . . . . 163 PHE N 50285 1 43 . 1 1 52 52 ASN N N 15 9.723007 0.087828 . . . . 164 ASN N 50285 1 44 . 1 1 53 53 GLU N N 15 9.017852 0.051588 . . . . 165 GLU N 50285 1 45 . 1 1 55 55 ASN N N 15 8.967684 0.082079 . . . . 167 ASN N 50285 1 46 . 1 1 56 56 ARG N N 15 8.438433 0.097440 . . . . 168 ARG N 50285 1 47 . 1 1 57 57 ARG N N 15 8.116940 0.153550 . . . . 169 ARG N 50285 1 48 . 1 1 58 58 VAL N N 15 8.810312 0.119897 . . . . 170 VAL N 50285 1 49 . 1 1 59 59 ILE N N 15 8.885055 0.081994 . . . . 171 ILE N 50285 1 50 . 1 1 60 60 VAL N N 15 9.178003 0.135323 . . . . 172 VAL N 50285 1 51 . 1 1 61 61 CYS N N 15 9.249939 0.059220 . . . . 173 CYS N 50285 1 52 . 1 1 62 62 ASN N N 15 9.273372 0.107636 . . . . 174 ASN N 50285 1 53 . 1 1 63 63 THR N N 15 9.261694 0.085586 . . . . 175 THR N 50285 1 54 . 1 1 64 64 LYS N N 15 9.460836 0.070361 . . . . 176 LYS N 50285 1 55 . 1 1 65 65 LEU N N 15 9.204495 0.098112 . . . . 177 LEU N 50285 1 56 . 1 1 66 66 ASP N N 15 9.152259 0.031750 . . . . 178 ASP N 50285 1 57 . 1 1 67 67 ASN N N 15 9.575600 0.058397 . . . . 179 ASN N 50285 1 58 . 1 1 68 68 ASN N N 15 8.910253 0.077215 . . . . 180 ASN N 50285 1 59 . 1 1 69 69 TRP N N 15 9.948787 0.193546 . . . . 181 TRP N 50285 1 60 . 1 1 70 70 GLY N N 15 9.220722 0.065634 . . . . 182 GLY N 50285 1 61 . 1 1 71 71 ARG N N 15 10.29285 0.146323 . . . . 183 ARG N 50285 1 62 . 1 1 72 72 GLU N N 15 9.262605 0.093189 . . . . 184 GLU N 50285 1 63 . 1 1 73 73 GLU N N 15 9.054864 0.078621 . . . . 185 GLU N 50285 1 64 . 1 1 74 74 ARG N N 15 9.683079 0.246578 . . . . 186 ARG N 50285 1 65 . 1 1 75 75 GLN N N 15 9.071908 0.058227 . . . . 187 GLN N 50285 1 66 . 1 1 77 77 VAL N N 15 10.81912 0.060321 . . . . 189 VAL N 50285 1 67 . 1 1 78 78 PHE N N 15 10.21497 0.105959 . . . . 190 PHE N 50285 1 68 . 1 1 80 80 PHE N N 15 7.023386 0.036469 . . . . 192 PHE N 50285 1 69 . 1 1 81 81 GLU N N 15 8.911668 0.058291 . . . . 193 GLU N 50285 1 70 . 1 1 82 82 SER N N 15 9.831453 0.212924 . . . . 194 SER N 50285 1 71 . 1 1 83 83 GLY N N 15 8.930769 0.041114 . . . . 195 GLY N 50285 1 72 . 1 1 84 84 LYS N N 15 8.880367 0.053263 . . . . 196 LYS N 50285 1 73 . 1 1 86 86 PHE N N 15 8.949757 0.088607 . . . . 198 PHE N 50285 1 74 . 1 1 87 87 LYS N N 15 9.083072 0.026189 . . . . 199 LYS N 50285 1 75 . 1 1 88 88 ILE N N 15 8.759076 0.042980 . . . . 200 ILE N 50285 1 76 . 1 1 89 89 GLN N N 15 9.037848 0.091898 . . . . 201 GLN N 50285 1 77 . 1 1 90 90 VAL N N 15 9.333268 0.046786 . . . . 202 VAL N 50285 1 78 . 1 1 91 91 LEU N N 15 9.285857 0.077110 . . . . 203 LEU N 50285 1 79 . 1 1 92 92 VAL N N 15 9.771928 0.096919 . . . . 204 VAL N 50285 1 80 . 1 1 93 93 GLU N N 15 10.16461 0.186702 . . . . 205 GLU N 50285 1 81 . 1 1 95 95 ASP N N 15 12.62859 0.290585 . . . . 207 ASP N 50285 1 82 . 1 1 96 96 HIS N N 15 11.21632 0.110804 . . . . 208 HIS N 50285 1 83 . 1 1 97 97 PHE N N 15 9.370873 0.120995 . . . . 209 PHE N 50285 1 84 . 1 1 98 98 LYS N N 15 13.40939 0.053049 . . . . 210 LYS N 50285 1 85 . 1 1 99 99 VAL N N 15 11.73217 0.294346 . . . . 211 VAL N 50285 1 86 . 1 1 100 100 ALA N N 15 9.118018 0.050398 . . . . 212 ALA N 50285 1 87 . 1 1 101 101 VAL N N 15 9.446559 0.045649 . . . . 213 VAL N 50285 1 88 . 1 1 102 102 ASN N N 15 9.045812 0.119295 . . . . 214 ASN N 50285 1 89 . 1 1 103 103 ASP N N 15 9.889166 0.088620 . . . . 215 ASP N 50285 1 90 . 1 1 104 104 ALA N N 15 8.549642 0.071409 . . . . 216 ALA N 50285 1 91 . 1 1 106 106 LEU N N 15 9.342666 0.088114 . . . . 218 LEU N 50285 1 92 . 1 1 107 107 LEU N N 15 13.95453 0.165017 . . . . 219 LEU N 50285 1 93 . 1 1 108 108 GLN N N 15 9.752051 0.045215 . . . . 220 GLN N 50285 1 94 . 1 1 109 109 TYR N N 15 9.176476 0.100136 . . . . 221 TYR N 50285 1 95 . 1 1 110 110 ASN N N 15 9.399100 0.101769 . . . . 222 ASN N 50285 1 96 . 1 1 111 111 HIS N N 15 9.213207 0.065685 . . . . 223 HIS N 50285 1 97 . 1 1 112 112 ARG N N 15 9.649553 0.139153 . . . . 224 ARG N 50285 1 98 . 1 1 113 113 VAL N N 15 8.829560 0.080527 . . . . 225 VAL N 50285 1 99 . 1 1 115 115 LYS N N 15 10.19731 0.442364 . . . . 227 LYS N 50285 1 100 . 1 1 116 116 LEU N N 15 8.875346 0.102263 . . . . 228 LEU N 50285 1 101 . 1 1 117 117 ASN N N 15 9.536090 0.126115 . . . . 229 ASN N 50285 1 102 . 1 1 118 118 GLU N N 15 9.127814 0.082669 . . . . 230 GLU N 50285 1 103 . 1 1 119 119 ILE N N 15 9.239291 0.095400 . . . . 231 ILE N 50285 1 104 . 1 1 120 120 SER N N 15 7.911369 0.053045 . . . . 232 SER N 50285 1 105 . 1 1 121 121 LYS N N 15 9.464284 0.050315 . . . . 233 LYS N 50285 1 106 . 1 1 122 122 LEU N N 15 9.059278 0.088559 . . . . 234 LEU N 50285 1 107 . 1 1 123 123 GLY N N 15 9.167876 0.067689 . . . . 235 GLY N 50285 1 108 . 1 1 124 124 ILE N N 15 9.096599 0.079661 . . . . 236 ILE N 50285 1 109 . 1 1 125 125 SER N N 15 8.908735 0.058645 . . . . 237 SER N 50285 1 110 . 1 1 126 126 GLY N N 15 8.982734 0.072199 . . . . 238 GLY N 50285 1 111 . 1 1 127 127 ASP N N 15 8.988124 0.101260 . . . . 239 ASP N 50285 1 112 . 1 1 128 128 ILE N N 15 8.898232 0.046080 . . . . 240 ILE N 50285 1 113 . 1 1 129 129 ASP N N 15 8.886599 0.056285 . . . . 241 ASP N 50285 1 114 . 1 1 130 130 LEU N N 15 8.247687 0.043164 . . . . 242 LEU N 50285 1 115 . 1 1 131 131 THR N N 15 9.281352 0.085384 . . . . 243 THR N 50285 1 116 . 1 1 132 132 SER N N 15 8.755178 0.079616 . . . . 244 SER N 50285 1 117 . 1 1 133 133 ALA N N 15 9.134044 0.068664 . . . . 245 ALA N 50285 1 118 . 1 1 134 134 SER N N 15 8.846571 0.059278 . . . . 246 SER N 50285 1 119 . 1 1 135 135 TYR N N 15 8.878305 0.050201 . . . . 247 TYR N 50285 1 120 . 1 1 136 136 THR N N 15 9.103069 0.058243 . . . . 248 THR N 50285 1 121 . 1 1 137 137 MET N N 15 8.581566 0.086048 . . . . 249 MET N 50285 1 122 . 1 1 138 138 ILE N N 15 8.399700 0.036353 . . . . 250 ILE N 50285 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 50285 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 'T2 O-gal3C 600' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method Thermocouple _Heteronucl_T2_list.Temp_control_method NA _Heteronucl_T2_list.Spectrometer_frequency_1H 599.8821277 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 6 'T2/R2 relaxation 600' . . . 50285 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 50285 2 4 $software_4 . . 50285 2 5 $software_5 . . 50285 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LEU N N 15 7.613906 0.442377 . . . . 114 LEU N 50285 2 2 . 1 1 3 3 ILE N N 15 7.781833 0.025081 . . . . 115 ILE N 50285 2 3 . 1 1 4 4 VAL N N 15 8.205605 0.031912 . . . . 116 VAL N 50285 2 4 . 1 1 6 6 TYR N N 15 9.388095 0.093149 . . . . 118 TYR N 50285 2 5 . 1 1 7 7 ASN N N 15 9.180031 0.075716 . . . . 119 ASN N 50285 2 6 . 1 1 8 8 LEU N N 15 9.098321 0.053602 . . . . 120 LEU N 50285 2 7 . 1 1 10 10 LEU N N 15 8.854220 0.042588 . . . . 122 LEU N 50285 2 8 . 1 1 12 12 GLY N N 15 12.176400 0.810415 . . . . 124 GLY N 50285 2 9 . 1 1 13 13 GLY N N 15 9.343272 0.077111 . . . . 125 GLY N 50285 2 10 . 1 1 14 14 VAL N N 15 8.987485 0.083845 . . . . 126 VAL N 50285 2 11 . 1 1 15 15 VAL N N 15 10.151230 0.067055 . . . . 127 VAL N 50285 2 12 . 1 1 17 17 ARG N N 15 9.339477 0.067922 . . . . 129 ARG N 50285 2 13 . 1 1 18 18 MET N N 15 9.646909 0.059558 . . . . 130 MET N 50285 2 14 . 1 1 19 19 LEU N N 15 10.037830 0.072449 . . . . 131 LEU N 50285 2 15 . 1 1 20 20 ILE N N 15 9.350376 0.029678 . . . . 132 ILE N 50285 2 16 . 1 1 21 21 THR N N 15 10.127040 0.166933 . . . . 133 THR N 50285 2 17 . 1 1 22 22 ILE N N 15 9.170361 0.035506 . . . . 134 ILE N 50285 2 18 . 1 1 23 23 LEU N N 15 9.257955 0.057562 . . . . 135 LEU N 50285 2 19 . 1 1 24 24 GLY N N 15 9.136690 0.088510 . . . . 136 GLY N 50285 2 20 . 1 1 25 25 THR N N 15 9.090903 0.030284 . . . . 137 THR N 50285 2 21 . 1 1 26 26 VAL N N 15 9.549868 0.132935 . . . . 138 VAL N 50285 2 22 . 1 1 27 27 LYS N N 15 9.849001 0.060925 . . . . 139 LYS N 50285 2 23 . 1 1 29 29 ASN N N 15 11.922870 0.539566 . . . . 141 ASN N 50285 2 24 . 1 1 30 30 ALA N N 15 8.431563 0.063390 . . . . 142 ALA N 50285 2 25 . 1 1 31 31 ASN N N 15 8.998173 0.084244 . . . . 143 ASN N 50285 2 26 . 1 1 32 32 ARG N N 15 9.574109 0.110131 . . . . 144 ARG N 50285 2 27 . 1 1 33 33 ILE N N 15 9.150239 0.080429 . . . . 145 ILE N 50285 2 28 . 1 1 34 34 ALA N N 15 9.382658 0.048750 . . . . 146 ALA N 50285 2 29 . 1 1 35 35 LEU N N 15 9.364259 0.070736 . . . . 147 LEU N 50285 2 30 . 1 1 36 36 ASP N N 15 8.909548 0.027055 . . . . 148 ASP N 50285 2 31 . 1 1 37 37 PHE N N 15 10.066260 0.368080 . . . . 149 PHE N 50285 2 32 . 1 1 38 38 GLN N N 15 9.290553 0.054844 . . . . 150 GLN N 50285 2 33 . 1 1 39 39 ARG N N 15 9.515344 0.060435 . . . . 151 ARG N 50285 2 34 . 1 1 42 42 ASP N N 15 9.846906 0.055259 . . . . 154 ASP N 50285 2 35 . 1 1 43 43 VAL N N 15 9.558988 0.065161 . . . . 155 VAL N 50285 2 36 . 1 1 44 44 ALA N N 15 8.967730 0.334932 . . . . 156 ALA N 50285 2 37 . 1 1 45 45 PHE N N 15 9.673499 0.035663 . . . . 157 PHE N 50285 2 38 . 1 1 46 46 HIS N N 15 9.699907 0.083413 . . . . 158 HIS N 50285 2 39 . 1 1 47 47 PHE N N 15 9.380790 0.032521 . . . . 159 PHE N 50285 2 40 . 1 1 48 48 ASN N N 15 9.549624 0.066000 . . . . 160 ASN N 50285 2 41 . 1 1 50 50 ARG N N 15 9.363986 0.091676 . . . . 162 ARG N 50285 2 42 . 1 1 51 51 PHE N N 15 9.388182 0.075793 . . . . 163 PHE N 50285 2 43 . 1 1 52 52 ASN N N 15 9.807388 0.094507 . . . . 164 ASN N 50285 2 44 . 1 1 53 53 GLU N N 15 8.744446 0.126390 . . . . 165 GLU N 50285 2 45 . 1 1 55 55 ASN N N 15 8.892976 0.041554 . . . . 167 ASN N 50285 2 46 . 1 1 56 56 ARG N N 15 8.652764 0.051916 . . . . 168 ARG N 50285 2 47 . 1 1 57 57 ARG N N 15 8.367774 0.064569 . . . . 169 ARG N 50285 2 48 . 1 1 58 58 VAL N N 15 8.642182 0.148096 . . . . 170 VAL N 50285 2 49 . 1 1 59 59 ILE N N 15 9.242376 0.044240 . . . . 171 ILE N 50285 2 50 . 1 1 60 60 VAL N N 15 9.409722 0.044250 . . . . 172 VAL N 50285 2 51 . 1 1 61 61 CYS N N 15 9.337657 0.144532 . . . . 173 CYS N 50285 2 52 . 1 1 62 62 ASN N N 15 9.547202 0.071357 . . . . 174 ASN N 50285 2 53 . 1 1 63 63 THR N N 15 9.278542 0.045710 . . . . 175 THR N 50285 2 54 . 1 1 64 64 LYS N N 15 9.682517 0.083977 . . . . 176 LYS N 50285 2 55 . 1 1 65 65 LEU N N 15 9.449094 0.063379 . . . . 177 LEU N 50285 2 56 . 1 1 66 66 ASP N N 15 9.550388 0.033579 . . . . 178 ASP N 50285 2 57 . 1 1 67 67 ASN N N 15 10.023970 0.036684 . . . . 179 ASN N 50285 2 58 . 1 1 68 68 ASN N N 15 9.162491 0.059233 . . . . 180 ASN N 50285 2 59 . 1 1 69 69 TRP N N 15 9.843830 0.107329 . . . . 181 TRP N 50285 2 60 . 1 1 70 70 GLY N N 15 9.322855 0.048427 . . . . 182 GLY N 50285 2 61 . 1 1 71 71 ARG N N 15 10.480240 0.076115 . . . . 183 ARG N 50285 2 62 . 1 1 72 72 GLU N N 15 9.215808 0.101793 . . . . 184 GLU N 50285 2 63 . 1 1 73 73 GLU N N 15 9.156376 0.034894 . . . . 185 GLU N 50285 2 64 . 1 1 74 74 ARG N N 15 9.220961 0.320449 . . . . 186 ARG N 50285 2 65 . 1 1 75 75 GLN N N 15 9.242921 0.054368 . . . . 187 GLN N 50285 2 66 . 1 1 77 77 VAL N N 15 11.905170 0.046743 . . . . 189 VAL N 50285 2 67 . 1 1 78 78 PHE N N 15 9.982322 0.103564 . . . . 190 PHE N 50285 2 68 . 1 1 80 80 PHE N N 15 7.397427 0.032738 . . . . 192 PHE N 50285 2 69 . 1 1 81 81 GLU N N 15 9.791382 0.209892 . . . . 193 GLU N 50285 2 70 . 1 1 82 82 SER N N 15 9.531992 0.132269 . . . . 194 SER N 50285 2 71 . 1 1 83 83 GLY N N 15 9.383828 0.068408 . . . . 195 GLY N 50285 2 72 . 1 1 84 84 LYS N N 15 9.512001 0.106707 . . . . 196 LYS N 50285 2 73 . 1 1 86 86 PHE N N 15 9.318437 0.076334 . . . . 198 PHE N 50285 2 74 . 1 1 87 87 LYS N N 15 9.603532 0.055577 . . . . 199 LYS N 50285 2 75 . 1 1 88 88 ILE N N 15 9.099900 0.031163 . . . . 200 ILE N 50285 2 76 . 1 1 89 89 GLN N N 15 8.550838 0.379255 . . . . 201 GLN N 50285 2 77 . 1 1 90 90 VAL N N 15 9.770255 0.069221 . . . . 202 VAL N 50285 2 78 . 1 1 91 91 LEU N N 15 9.728502 0.076516 . . . . 203 LEU N 50285 2 79 . 1 1 92 92 VAL N N 15 10.548360 0.052339 . . . . 204 VAL N 50285 2 80 . 1 1 93 93 GLU N N 15 10.402120 0.270935 . . . . 205 GLU N 50285 2 81 . 1 1 95 95 ASP N N 15 13.777740 0.118771 . . . . 207 ASP N 50285 2 82 . 1 1 96 96 HIS N N 15 12.083060 0.079572 . . . . 208 HIS N 50285 2 83 . 1 1 97 97 PHE N N 15 9.509646 0.068141 . . . . 209 PHE N 50285 2 84 . 1 1 98 98 LYS N N 15 15.288550 0.077564 . . . . 210 LYS N 50285 2 85 . 1 1 99 99 VAL N N 15 23.951160 0.560699 . . . . 211 VAL N 50285 2 86 . 1 1 100 100 ALA N N 15 9.557863 0.046875 . . . . 212 ALA N 50285 2 87 . 1 1 101 101 VAL N N 15 9.952621 0.034862 . . . . 213 VAL N 50285 2 88 . 1 1 102 102 ASN N N 15 9.612499 0.060473 . . . . 214 ASN N 50285 2 89 . 1 1 103 103 ASP N N 15 10.353010 0.098050 . . . . 215 ASP N 50285 2 90 . 1 1 104 104 ALA N N 15 8.828382 0.056006 . . . . 216 ALA N 50285 2 91 . 1 1 106 106 LEU N N 15 10.102520 0.091066 . . . . 218 LEU N 50285 2 92 . 1 1 107 107 LEU N N 15 15.269950 0.109960 . . . . 219 LEU N 50285 2 93 . 1 1 108 108 GLN N N 15 10.389840 0.062908 . . . . 220 GLN N 50285 2 94 . 1 1 109 109 TYR N N 15 10.522170 0.196730 . . . . 221 TYR N 50285 2 95 . 1 1 110 110 ASN N N 15 9.713616 0.099390 . . . . 222 ASN N 50285 2 96 . 1 1 111 111 HIS N N 15 9.262054 0.018566 . . . . 223 HIS N 50285 2 97 . 1 1 112 112 ARG N N 15 9.623825 0.100940 . . . . 224 ARG N 50285 2 98 . 1 1 113 113 VAL N N 15 8.804117 0.067662 . . . . 225 VAL N 50285 2 99 . 1 1 115 115 LYS N N 15 9.242086 0.237972 . . . . 227 LYS N 50285 2 100 . 1 1 116 116 LEU N N 15 9.059929 0.040025 . . . . 228 LEU N 50285 2 101 . 1 1 117 117 ASN N N 15 9.714198 0.087304 . . . . 229 ASN N 50285 2 102 . 1 1 118 118 GLU N N 15 9.226376 0.080388 . . . . 230 GLU N 50285 2 103 . 1 1 119 119 ILE N N 15 9.640507 0.022020 . . . . 231 ILE N 50285 2 104 . 1 1 120 120 SER N N 15 8.224368 0.051718 . . . . 232 SER N 50285 2 105 . 1 1 121 121 LYS N N 15 10.107140 0.043190 . . . . 233 LYS N 50285 2 106 . 1 1 122 122 LEU N N 15 9.207611 0.087367 . . . . 234 LEU N 50285 2 107 . 1 1 123 123 GLY N N 15 9.454910 0.054670 . . . . 235 GLY N 50285 2 108 . 1 1 124 124 ILE N N 15 9.390910 0.062967 . . . . 236 ILE N 50285 2 109 . 1 1 125 125 SER N N 15 8.846807 0.177194 . . . . 237 SER N 50285 2 110 . 1 1 126 126 GLY N N 15 9.409162 0.035176 . . . . 238 GLY N 50285 2 111 . 1 1 127 127 ASP N N 15 9.516846 0.162656 . . . . 239 ASP N 50285 2 112 . 1 1 128 128 ILE N N 15 9.380532 0.049792 . . . . 240 ILE N 50285 2 113 . 1 1 129 129 ASP N N 15 8.997835 0.034717 . . . . 241 ASP N 50285 2 114 . 1 1 130 130 LEU N N 15 8.592872 0.045215 . . . . 242 LEU N 50285 2 115 . 1 1 131 131 THR N N 15 9.933319 0.068566 . . . . 243 THR N 50285 2 116 . 1 1 132 132 SER N N 15 9.201875 0.047789 . . . . 244 SER N 50285 2 117 . 1 1 133 133 ALA N N 15 9.247481 0.047529 . . . . 245 ALA N 50285 2 118 . 1 1 134 134 SER N N 15 9.147912 0.037480 . . . . 246 SER N 50285 2 119 . 1 1 135 135 TYR N N 15 9.226913 0.037386 . . . . 247 TYR N 50285 2 120 . 1 1 136 136 THR N N 15 9.454022 0.034089 . . . . 248 THR N 50285 2 121 . 1 1 137 137 MET N N 15 8.507421 0.084973 . . . . 249 MET N 50285 2 122 . 1 1 138 138 ILE N N 15 8.716918 0.024155 . . . . 250 ILE N 50285 2 stop_ save_ save_heteronucl_T2_relaxation_3 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_3 _Heteronucl_T2_list.Entry_ID 50285 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Name 'T2 O-gal3C 800' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method Thermocouple _Heteronucl_T2_list.Temp_control_method NA _Heteronucl_T2_list.Spectrometer_frequency_1H 800.066 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 7 'T2/R2 relaxation 800' . . . 50285 3 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 50285 3 4 $software_4 . . 50285 3 5 $software_5 . . 50285 3 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LEU N N 15 8.468472 0.157594 . . . . 114 LEU N 50285 3 2 . 1 1 3 3 ILE N N 15 8.735632 0.088092 . . . . 115 ILE N 50285 3 3 . 1 1 4 4 VAL N N 15 9.366855 0.067823 . . . . 116 VAL N 50285 3 4 . 1 1 6 6 TYR N N 15 10.405620 0.051439 . . . . 118 TYR N 50285 3 5 . 1 1 7 7 ASN N N 15 10.164390 0.084897 . . . . 119 ASN N 50285 3 6 . 1 1 8 8 LEU N N 15 10.244490 0.170302 . . . . 120 LEU N 50285 3 7 . 1 1 10 10 LEU N N 15 9.728099 0.018548 . . . . 122 LEU N 50285 3 8 . 1 1 12 12 GLY N N 15 12.770070 0.937844 . . . . 124 GLY N 50285 3 9 . 1 1 13 13 GLY N N 15 11.217560 0.206728 . . . . 125 GLY N 50285 3 10 . 1 1 14 14 VAL N N 15 10.540820 0.195357 . . . . 126 VAL N 50285 3 11 . 1 1 15 15 VAL N N 15 11.853550 0.140728 . . . . 127 VAL N 50285 3 12 . 1 1 17 17 ARG N N 15 10.386010 0.037654 . . . . 129 ARG N 50285 3 13 . 1 1 18 18 MET N N 15 11.085390 0.083621 . . . . 130 MET N 50285 3 14 . 1 1 19 19 LEU N N 15 11.601800 0.255978 . . . . 131 LEU N 50285 3 15 . 1 1 20 20 ILE N N 15 10.574400 0.080699 . . . . 132 ILE N 50285 3 16 . 1 1 21 21 THR N N 15 11.089290 0.443225 . . . . 133 THR N 50285 3 17 . 1 1 22 22 ILE N N 15 10.603730 0.709972 . . . . 134 ILE N 50285 3 18 . 1 1 23 23 LEU N N 15 10.390900 0.082423 . . . . 135 LEU N 50285 3 19 . 1 1 24 24 GLY N N 15 10.690980 0.177041 . . . . 136 GLY N 50285 3 20 . 1 1 25 25 THR N N 15 9.956421 0.056117 . . . . 137 THR N 50285 3 21 . 1 1 26 26 VAL N N 15 10.907020 0.219496 . . . . 138 VAL N 50285 3 22 . 1 1 27 27 LYS N N 15 11.713760 0.260375 . . . . 139 LYS N 50285 3 23 . 1 1 29 29 ASN N N 15 10.423030 0.542560 . . . . 141 ASN N 50285 3 24 . 1 1 30 30 ALA N N 15 9.948062 0.164017 . . . . 142 ALA N 50285 3 25 . 1 1 31 31 ASN N N 15 9.764284 0.089379 . . . . 143 ASN N 50285 3 26 . 1 1 32 32 ARG N N 15 10.805110 0.091443 . . . . 144 ARG N 50285 3 27 . 1 1 33 33 ILE N N 15 10.071160 0.197058 . . . . 145 ILE N 50285 3 28 . 1 1 34 34 ALA N N 15 10.652220 0.133900 . . . . 146 ALA N 50285 3 29 . 1 1 35 35 LEU N N 15 10.085660 0.134587 . . . . 147 LEU N 50285 3 30 . 1 1 36 36 ASP N N 15 9.747141 0.151944 . . . . 148 ASP N 50285 3 31 . 1 1 37 37 PHE N N 15 10.477580 0.317559 . . . . 149 PHE N 50285 3 32 . 1 1 38 38 GLN N N 15 10.149780 0.080005 . . . . 150 GLN N 50285 3 33 . 1 1 39 39 ARG N N 15 10.336060 0.124729 . . . . 151 ARG N 50285 3 34 . 1 1 42 42 ASP N N 15 11.314270 0.249813 . . . . 154 ASP N 50285 3 35 . 1 1 43 43 VAL N N 15 10.225290 0.187775 . . . . 155 VAL N 50285 3 36 . 1 1 44 44 ALA N N 15 11.106240 0.114354 . . . . 156 ALA N 50285 3 37 . 1 1 45 45 PHE N N 15 10.684040 0.162233 . . . . 157 PHE N 50285 3 38 . 1 1 46 46 HIS N N 15 11.929980 0.526034 . . . . 158 HIS N 50285 3 39 . 1 1 47 47 PHE N N 15 10.266060 0.058871 . . . . 159 PHE N 50285 3 40 . 1 1 48 48 ASN N N 15 10.443820 0.068613 . . . . 160 ASN N 50285 3 41 . 1 1 50 50 ARG N N 15 10.460570 0.142364 . . . . 162 ARG N 50285 3 42 . 1 1 51 51 PHE N N 15 10.265320 0.190690 . . . . 163 PHE N 50285 3 43 . 1 1 52 52 ASN N N 15 10.804240 0.230384 . . . . 164 ASN N 50285 3 44 . 1 1 53 53 GLU N N 15 9.495684 0.260848 . . . . 165 GLU N 50285 3 45 . 1 1 55 55 ASN N N 15 10.201310 0.233517 . . . . 167 ASN N 50285 3 46 . 1 1 56 56 ARG N N 15 9.664033 0.109472 . . . . 168 ARG N 50285 3 47 . 1 1 57 57 ARG N N 15 9.366987 0.119109 . . . . 169 ARG N 50285 3 48 . 1 1 58 58 VAL N N 15 10.582210 0.455470 . . . . 170 VAL N 50285 3 49 . 1 1 59 59 ILE N N 15 10.040670 0.079233 . . . . 171 ILE N 50285 3 50 . 1 1 60 60 VAL N N 15 10.565250 0.150510 . . . . 172 VAL N 50285 3 51 . 1 1 61 61 CYS N N 15 10.542740 0.103085 . . . . 173 CYS N 50285 3 52 . 1 1 62 62 ASN N N 15 10.769140 0.132525 . . . . 174 ASN N 50285 3 53 . 1 1 63 63 THR N N 15 9.944215 0.205970 . . . . 175 THR N 50285 3 54 . 1 1 64 64 LYS N N 15 11.494140 0.834406 . . . . 176 LYS N 50285 3 55 . 1 1 65 65 LEU N N 15 10.409710 0.057867 . . . . 177 LEU N 50285 3 56 . 1 1 66 66 ASP N N 15 10.284400 0.140003 . . . . 178 ASP N 50285 3 57 . 1 1 67 67 ASN N N 15 12.112830 0.046990 . . . . 179 ASN N 50285 3 58 . 1 1 68 68 ASN N N 15 10.652300 0.090884 . . . . 180 ASN N 50285 3 59 . 1 1 69 69 TRP N N 15 10.741010 0.231546 . . . . 181 TRP N 50285 3 60 . 1 1 70 70 GLY N N 15 10.466700 0.203241 . . . . 182 GLY N 50285 3 61 . 1 1 71 71 ARG N N 15 11.676920 0.125350 . . . . 183 ARG N 50285 3 62 . 1 1 72 72 GLU N N 15 10.424700 0.201142 . . . . 184 GLU N 50285 3 63 . 1 1 73 73 GLU N N 15 10.181500 0.232712 . . . . 185 GLU N 50285 3 64 . 1 1 74 74 ARG N N 15 10.067700 0.511395 . . . . 186 ARG N 50285 3 65 . 1 1 75 75 GLN N N 15 10.200620 0.133954 . . . . 187 GLN N 50285 3 66 . 1 1 77 77 VAL N N 15 13.686550 0.158105 . . . . 189 VAL N 50285 3 67 . 1 1 78 78 PHE N N 15 10.712530 0.260204 . . . . 190 PHE N 50285 3 68 . 1 1 80 80 PHE N N 15 8.151665 0.191762 . . . . 192 PHE N 50285 3 69 . 1 1 81 81 GLU N N 15 10.502650 0.137533 . . . . 193 GLU N 50285 3 70 . 1 1 82 82 SER N N 15 10.693910 0.121652 . . . . 194 SER N 50285 3 71 . 1 1 83 83 GLY N N 15 10.141230 0.077069 . . . . 195 GLY N 50285 3 72 . 1 1 84 84 LYS N N 15 10.455500 0.138640 . . . . 196 LYS N 50285 3 73 . 1 1 86 86 PHE N N 15 10.257810 0.039214 . . . . 198 PHE N 50285 3 74 . 1 1 87 87 LYS N N 15 10.328660 0.099974 . . . . 199 LYS N 50285 3 75 . 1 1 88 88 ILE N N 15 10.213140 0.066575 . . . . 200 ILE N 50285 3 76 . 1 1 89 89 GLN N N 15 9.955612 0.420154 . . . . 201 GLN N 50285 3 77 . 1 1 90 90 VAL N N 15 11.250510 0.044376 . . . . 202 VAL N 50285 3 78 . 1 1 91 91 LEU N N 15 11.597570 0.936939 . . . . 203 LEU N 50285 3 79 . 1 1 92 92 VAL N N 15 12.439070 0.193847 . . . . 204 VAL N 50285 3 80 . 1 1 93 93 GLU N N 15 12.800340 0.536009 . . . . 205 GLU N 50285 3 81 . 1 1 95 95 ASP N N 15 18.901160 0.144299 . . . . 207 ASP N 50285 3 82 . 1 1 96 96 HIS N N 15 15.263160 0.212807 . . . . 208 HIS N 50285 3 83 . 1 1 97 97 PHE N N 15 10.536680 0.281410 . . . . 209 PHE N 50285 3 84 . 1 1 98 98 LYS N N 15 21.709610 0.147535 . . . . 210 LYS N 50285 3 85 . 1 1 99 99 VAL N N 15 25.326530 3.841410 . . . . 211 VAL N 50285 3 86 . 1 1 100 100 ALA N N 15 11.482510 0.914891 . . . . 212 ALA N 50285 3 87 . 1 1 101 101 VAL N N 15 11.128230 0.092650 . . . . 213 VAL N 50285 3 88 . 1 1 102 102 ASN N N 15 10.855030 0.122061 . . . . 214 ASN N 50285 3 89 . 1 1 103 103 ASP N N 15 12.190210 0.139501 . . . . 215 ASP N 50285 3 90 . 1 1 104 104 ALA N N 15 10.340260 0.202437 . . . . 216 ALA N 50285 3 91 . 1 1 106 106 LEU N N 15 11.172060 0.198138 . . . . 218 LEU N 50285 3 92 . 1 1 107 107 LEU N N 15 17.173380 0.627314 . . . . 219 LEU N 50285 3 93 . 1 1 108 108 GLN N N 15 12.023410 0.204494 . . . . 220 GLN N 50285 3 94 . 1 1 109 109 TYR N N 15 12.238460 0.060282 . . . . 221 TYR N 50285 3 95 . 1 1 110 110 ASN N N 15 11.671270 0.769923 . . . . 222 ASN N 50285 3 96 . 1 1 111 111 HIS N N 15 10.395900 0.144495 . . . . 223 HIS N 50285 3 97 . 1 1 112 112 ARG N N 15 10.337150 0.227708 . . . . 224 ARG N 50285 3 98 . 1 1 113 113 VAL N N 15 9.391877 0.292596 . . . . 225 VAL N 50285 3 99 . 1 1 115 115 LYS N N 15 10.455750 0.145915 . . . . 227 LYS N 50285 3 100 . 1 1 116 116 LEU N N 15 10.090920 0.064894 . . . . 228 LEU N 50285 3 101 . 1 1 117 117 ASN N N 15 11.134840 0.082159 . . . . 229 ASN N 50285 3 102 . 1 1 118 118 GLU N N 15 10.447230 0.093834 . . . . 230 GLU N 50285 3 103 . 1 1 119 119 ILE N N 15 10.638510 0.047092 . . . . 231 ILE N 50285 3 104 . 1 1 120 120 SER N N 15 8.989541 0.138150 . . . . 232 SER N 50285 3 105 . 1 1 121 121 LYS N N 15 11.624510 0.134579 . . . . 233 LYS N 50285 3 106 . 1 1 122 122 LEU N N 15 10.261710 0.108784 . . . . 234 LEU N 50285 3 107 . 1 1 123 123 GLY N N 15 10.266800 0.052684 . . . . 235 GLY N 50285 3 108 . 1 1 124 124 ILE N N 15 9.939405 0.103478 . . . . 236 ILE N 50285 3 109 . 1 1 125 125 SER N N 15 10.499970 0.135385 . . . . 237 SER N 50285 3 110 . 1 1 126 126 GLY N N 15 11.323550 0.366735 . . . . 238 GLY N 50285 3 111 . 1 1 127 127 ASP N N 15 10.196810 0.156190 . . . . 239 ASP N 50285 3 112 . 1 1 128 128 ILE N N 15 10.426760 0.037767 . . . . 240 ILE N 50285 3 113 . 1 1 129 129 ASP N N 15 10.001920 0.189027 . . . . 241 ASP N 50285 3 114 . 1 1 130 130 LEU N N 15 9.261263 0.219468 . . . . 242 LEU N 50285 3 115 . 1 1 131 131 THR N N 15 10.936530 0.180597 . . . . 243 THR N 50285 3 116 . 1 1 132 132 SER N N 15 10.411860 0.116823 . . . . 244 SER N 50285 3 117 . 1 1 133 133 ALA N N 15 10.258120 0.069702 . . . . 245 ALA N 50285 3 118 . 1 1 134 134 SER N N 15 10.111240 0.102521 . . . . 246 SER N 50285 3 119 . 1 1 135 135 TYR N N 15 10.346710 0.079827 . . . . 247 TYR N 50285 3 120 . 1 1 136 136 THR N N 15 10.350070 0.130308 . . . . 248 THR N 50285 3 121 . 1 1 137 137 MET N N 15 9.647073 0.292494 . . . . 249 MET N 50285 3 122 . 1 1 138 138 ILE N N 15 9.623179 0.055653 . . . . 250 ILE N 50285 3 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_1 _Order_parameter_list.Entry_ID 50285 _Order_parameter_list.ID 1 _Order_parameter_list.Name 'backbone order param O-galectin-3C' _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '2D 1H-15N HSQC' . . . 50285 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 6 $software_6 . . 50285 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 3 3 ILE N N 15 0.696559075787512 0.00179226443936046 . . . . . . . . . . . . . . . . . . . . 115 ILE N 50285 1 2 . 1 1 4 4 VAL N N 15 0.751655763034722 0.00172685890362829 . . . . . . . . . . . . . . . . . . . . 116 VAL N 50285 1 3 . 1 1 6 6 TYR N N 15 0.86064871599483 0.00233128137721317 . . . . . . . . . . . . . . . . . . . . 118 TYR N 50285 1 4 . 1 1 7 7 ASN N N 15 0.827347291737444 0.00408321352883076 . . . . . . . . . . . . . . . . . . . . 119 ASN N 50285 1 5 . 1 1 8 8 LEU N N 15 0.838711080608177 0.0028860792733754 . . . . . . . . . . . . . . . . . . . . 120 LEU N 50285 1 6 . 1 1 10 10 LEU N N 15 0.792324570458225 0.00129510763911673 . . . . . . . . . . . . . . . . . . . . 122 LEU N 50285 1 7 . 1 1 13 13 GLY N N 15 0.864130535156021 0.00318620699079129 . . . . . . . . . . . . . . . . . . . . 125 GLY N 50285 1 8 . 1 1 14 14 VAL N N 15 0.773973501917433 0.00288206668965936 . . . . . . . . . . . . . . . . . . . . 126 VAL N 50285 1 9 . 1 1 15 15 VAL N N 15 0.818634912505895 0.00291104857563219 . . . . . . . . . . . . . . . . . . . . 127 VAL N 50285 1 10 . 1 1 17 17 ARG N N 15 0.831967490226777 0.00195760997243799 . . . . . . . . . . . . . . . . . . . . 129 ARG N 50285 1 11 . 1 1 18 18 MET N N 15 0.852558398465275 0.00324824974655813 . . . . . . . . . . . . . . . . . . . . 130 MET N 50285 1 12 . 1 1 19 19 LEU N N 15 0.885599404453777 0.00480075132332503 . . . . . . . . . . . . . . . . . . . . 131 LEU N 50285 1 13 . 1 1 20 20 ILE N N 15 0.861050330492486 0.00198645099700044 . . . . . . . . . . . . . . . . . . . . 132 ILE N 50285 1 14 . 1 1 21 21 THR N N 15 0.841854480352537 0.00214427329720131 . . . . . . . . . . . . . . . . . . . . 133 THR N 50285 1 15 . 1 1 22 22 ILE N N 15 0.855974914841104 0.0023236842796753 . . . . . . . . . . . . . . . . . . . . 134 ILE N 50285 1 16 . 1 1 23 23 LEU N N 15 0.852197612197929 0.00185423635891278 . . . . . . . . . . . . . . . . . . . . 135 LEU N 50285 1 17 . 1 1 24 24 GLY N N 15 0.858198858786421 0.00204335991039147 . . . . . . . . . . . . . . . . . . . . 136 GLY N 50285 1 18 . 1 1 25 25 THR N N 15 0.841514786740838 0.00183013657924185 . . . . . . . . . . . . . . . . . . . . 137 THR N 50285 1 19 . 1 1 26 26 VAL N N 15 0.866228717156017 0.00519551899651041 . . . . . . . . . . . . . . . . . . . . 138 VAL N 50285 1 20 . 1 1 27 27 LYS N N 15 0.861710615590747 0.00211151063354743 . . . . . . . . . . . . . . . . . . . . 139 LYS N 50285 1 21 . 1 1 30 30 ALA N N 15 0.764054292911416 0.00266379704553635 . . . . . . . . . . . . . . . . . . . . 142 ALA N 50285 1 22 . 1 1 31 31 ASN N N 15 0.818192285402471 0.00296006787060396 . . . . . . . . . . . . . . . . . . . . 143 ASN N 50285 1 23 . 1 1 32 32 ARG N N 15 0.876126019975702 0.00321380543030165 . . . . . . . . . . . . . . . . . . . . 144 ARG N 50285 1 24 . 1 1 33 33 ILE N N 15 0.844865053257612 0.00337750602109576 . . . . . . . . . . . . . . . . . . . . 145 ILE N 50285 1 25 . 1 1 34 34 ALA N N 15 0.861492991892447 0.00187474384734621 . . . . . . . . . . . . . . . . . . . . 146 ALA N 50285 1 26 . 1 1 35 35 LEU N N 15 0.839187760145114 0.00343266854838855 . . . . . . . . . . . . . . . . . . . . 147 LEU N 50285 1 27 . 1 1 36 36 ASP N N 15 0.816054421536616 0.00183450373053709 . . . . . . . . . . . . . . . . . . . . 148 ASP N 50285 1 28 . 1 1 38 38 GLN N N 15 0.853156620798448 0.00153210764833862 . . . . . . . . . . . . . . . . . . . . 150 GLN N 50285 1 29 . 1 1 39 39 ARG N N 15 0.854549787088753 0.00282955015532741 . . . . . . . . . . . . . . . . . . . . 151 ARG N 50285 1 30 . 1 1 42 42 ASP N N 15 0.835616972638458 0.00255473664271419 . . . . . . . . . . . . . . . . . . . . 154 ASP N 50285 1 31 . 1 1 43 43 VAL N N 15 0.827911142848043 0.00410307861837672 . . . . . . . . . . . . . . . . . . . . 155 VAL N 50285 1 32 . 1 1 44 44 ALA N N 15 0.875600565390657 0.00437533269452499 . . . . . . . . . . . . . . . . . . . . 156 ALA N 50285 1 33 . 1 1 45 45 PHE N N 15 0.895104738087008 0.00213180635979939 . . . . . . . . . . . . . . . . . . . . 157 PHE N 50285 1 34 . 1 1 46 46 HIS N N 15 0.88319774848228 0.0023339832212965 . . . . . . . . . . . . . . . . . . . . 158 HIS N 50285 1 35 . 1 1 47 47 PHE N N 15 0.861093981798399 0.00136176568097392 . . . . . . . . . . . . . . . . . . . . 159 PHE N 50285 1 36 . 1 1 48 48 ASN N N 15 0.861420367498093 0.00244087770761863 . . . . . . . . . . . . . . . . . . . . 160 ASN N 50285 1 37 . 1 1 50 50 ARG N N 15 0.874033944344782 0.0036372176061675 . . . . . . . . . . . . . . . . . . . . 162 ARG N 50285 1 38 . 1 1 51 51 PHE N N 15 0.862962578136204 0.00305936915946215 . . . . . . . . . . . . . . . . . . . . 163 PHE N 50285 1 39 . 1 1 52 52 ASN N N 15 0.872739176026049 0.00788260766878945 . . . . . . . . . . . . . . . . . . . . 164 ASN N 50285 1 40 . 1 1 53 53 GLU N N 15 0.825478323339814 0.00372997686323143 . . . . . . . . . . . . . . . . . . . . 165 GLU N 50285 1 41 . 1 1 55 55 ASN N N 15 0.839109649776933 0.00309695988670923 . . . . . . . . . . . . . . . . . . . . 167 ASN N 50285 1 42 . 1 1 56 56 ARG N N 15 0.799405534037842 0.00207087431639263 . . . . . . . . . . . . . . . . . . . . 168 ARG N 50285 1 43 . 1 1 57 57 ARG N N 15 0.78002686466714 0.00234691884431715 . . . . . . . . . . . . . . . . . . . . 169 ARG N 50285 1 44 . 1 1 58 58 VAL N N 15 0.853553098300619 0.00360990564744105 . . . . . . . . . . . . . . . . . . . . 170 VAL N 50285 1 45 . 1 1 59 59 ILE N N 15 0.852051878307754 0.00246145035890264 . . . . . . . . . . . . . . . . . . . . 171 ILE N 50285 1 46 . 1 1 60 60 VAL N N 15 0.857742460674556 0.00274139047902383 . . . . . . . . . . . . . . . . . . . . 172 VAL N 50285 1 47 . 1 1 61 61 CYS N N 15 0.857263325628495 0.00363221737351115 . . . . . . . . . . . . . . . . . . . . 173 CYS N 50285 1 48 . 1 1 62 62 ASN N N 15 0.856605257787653 0.00290744971286428 . . . . . . . . . . . . . . . . . . . . 174 ASN N 50285 1 49 . 1 1 63 63 THR N N 15 0.830087297133682 0.00379379370865973 . . . . . . . . . . . . . . . . . . . . 175 THR N 50285 1 50 . 1 1 64 64 LYS N N 15 0.875392911638781 0.00343818476835265 . . . . . . . . . . . . . . . . . . . . 176 LYS N 50285 1 51 . 1 1 65 65 LEU N N 15 0.832225108938636 0.00244735619455842 . . . . . . . . . . . . . . . . . . . . 177 LEU N 50285 1 52 . 1 1 66 66 ASP N N 15 0.856813971810612 0.00312211794754636 . . . . . . . . . . . . . . . . . . . . 178 ASP N 50285 1 53 . 1 1 67 67 ASN N N 15 0.852017705060468 0.00279333683034194 . . . . . . . . . . . . . . . . . . . . 179 ASN N 50285 1 54 . 1 1 68 68 ASN N N 15 0.795914911289296 0.00305756878621197 . . . . . . . . . . . . . . . . . . . . 180 ASN N 50285 1 55 . 1 1 69 69 TRP N N 15 0.883478966723344 0.00680507083883568 . . . . . . . . . . . . . . . . . . . . 181 TRP N 50285 1 56 . 1 1 70 70 GLY N N 15 0.82669980028101 0.00291498985440599 . . . . . . . . . . . . . . . . . . . . 182 GLY N 50285 1 57 . 1 1 71 71 ARG N N 15 0.932764533044038 0.00479786714097105 . . . . . . . . . . . . . . . . . . . . 183 ARG N 50285 1 58 . 1 1 72 72 GLU N N 15 0.829154333024597 0.00213542393953869 . . . . . . . . . . . . . . . . . . . . 184 GLU N 50285 1 59 . 1 1 73 73 GLU N N 15 0.830517247323982 0.00347380573526475 . . . . . . . . . . . . . . . . . . . . 185 GLU N 50285 1 60 . 1 1 74 74 ARG N N 15 0.83929649810891 0.0120623407340285 . . . . . . . . . . . . . . . . . . . . 186 ARG N 50285 1 61 . 1 1 75 75 GLN N N 15 0.841992304066011 0.00287636687618336 . . . . . . . . . . . . . . . . . . . . 187 GLN N 50285 1 62 . 1 1 77 77 VAL N N 15 0.810037366204336 0.00278503683879681 . . . . . . . . . . . . . . . . . . . . 189 VAL N 50285 1 63 . 1 1 78 78 PHE N N 15 0.888853742213057 0.0103858637414686 . . . . . . . . . . . . . . . . . . . . 190 PHE N 50285 1 64 . 1 1 80 80 PHE N N 15 0.657829379899161 0.0029117841226212 . . . . . . . . . . . . . . . . . . . . 192 PHE N 50285 1 65 . 1 1 81 81 GLU N N 15 0.853538324879375 0.00350755726635153 . . . . . . . . . . . . . . . . . . . . 193 GLU N 50285 1 66 . 1 1 82 82 SER N N 15 0.851701235022345 0.00644613357813547 . . . . . . . . . . . . . . . . . . . . 194 SER N 50285 1 67 . 1 1 83 83 GLY N N 15 0.832210851932049 0.00320919554777533 . . . . . . . . . . . . . . . . . . . . 195 GLY N 50285 1 68 . 1 1 86 86 PHE N N 15 0.837702670337834 0.00240151878234739 . . . . . . . . . . . . . . . . . . . . 198 PHE N 50285 1 69 . 1 1 87 87 LYS N N 15 0.856075281199178 0.00252567816462892 . . . . . . . . . . . . . . . . . . . . 199 LYS N 50285 1 70 . 1 1 88 88 ILE N N 15 0.844010324223333 0.00163511828876439 . . . . . . . . . . . . . . . . . . . . 200 ILE N 50285 1 71 . 1 1 89 89 GLN N N 15 0.844479788705902 0.00346550819462794 . . . . . . . . . . . . . . . . . . . . 201 GLN N 50285 1 72 . 1 1 90 90 VAL N N 15 0.826302878860638 0.00295784184194296 . . . . . . . . . . . . . . . . . . . . 202 VAL N 50285 1 73 . 1 1 91 91 LEU N N 15 0.86689614263702 0.0031591628494329 . . . . . . . . . . . . . . . . . . . . 203 LEU N 50285 1 74 . 1 1 92 92 VAL N N 15 0.87677003575666 0.00356046405460247 . . . . . . . . . . . . . . . . . . . . 204 VAL N 50285 1 75 . 1 1 93 93 GLU N N 15 0.867046671847917 0.00353834977491391 . . . . . . . . . . . . . . . . . . . . 205 GLU N 50285 1 76 . 1 1 95 95 ASP N N 15 0.884215433761365 0.010973787798424 . . . . . . . . . . . . . . . . . . . . 207 ASP N 50285 1 77 . 1 1 96 96 HIS N N 15 0.902922080066582 0.00327419606089312 . . . . . . . . . . . . . . . . . . . . 208 HIS N 50285 1 78 . 1 1 97 97 PHE N N 15 0.853226456434104 0.00445807652053529 . . . . . . . . . . . . . . . . . . . . 209 PHE N 50285 1 79 . 1 1 98 98 LYS N N 15 0.840463811384567 0.00326601322078474 . . . . . . . . . . . . . . . . . . . . 210 LYS N 50285 1 80 . 1 1 100 100 ALA N N 15 0.883046525648123 0.00169962141820322 . . . . . . . . . . . . . . . . . . . . 212 ALA N 50285 1 81 . 1 1 101 101 VAL N N 15 0.847344359422023 0.00251557813784566 . . . . . . . . . . . . . . . . . . . . 213 VAL N 50285 1 82 . 1 1 102 102 ASN N N 15 0.886418906203976 0.00234392113559728 . . . . . . . . . . . . . . . . . . . . 214 ASN N 50285 1 83 . 1 1 103 103 ASP N N 15 0.870016994334651 0.00329069736933525 . . . . . . . . . . . . . . . . . . . . 215 ASP N 50285 1 84 . 1 1 104 104 ALA N N 15 0.81548972281442 0.00201296742819131 . . . . . . . . . . . . . . . . . . . . 216 ALA N 50285 1 85 . 1 1 106 106 LEU N N 15 0.879407923894143 0.00330507442980476 . . . . . . . . . . . . . . . . . . . . 218 LEU N 50285 1 86 . 1 1 107 107 LEU N N 15 0.881729674538449 0.00396083519328665 . . . . . . . . . . . . . . . . . . . . 219 LEU N 50285 1 87 . 1 1 108 108 GLN N N 15 0.861053306840531 0.00347140340963052 . . . . . . . . . . . . . . . . . . . . 220 GLN N 50285 1 88 . 1 1 109 109 TYR N N 15 0.838092685392998 0.00458541244823208 . . . . . . . . . . . . . . . . . . . . 221 TYR N 50285 1 89 . 1 1 110 110 ASN N N 15 0.864635006198111 0.00362477401870552 . . . . . . . . . . . . . . . . . . . . 222 ASN N 50285 1 90 . 1 1 111 111 HIS N N 15 0.850240055347299 0.00145776879968983 . . . . . . . . . . . . . . . . . . . . 223 HIS N 50285 1 91 . 1 1 112 112 ARG N N 15 0.847824900483231 0.0060010970420976 . . . . . . . . . . . . . . . . . . . . 224 ARG N 50285 1 92 . 1 1 113 113 VAL N N 15 0.7315195793853 0.00393256124362021 . . . . . . . . . . . . . . . . . . . . 225 VAL N 50285 1 93 . 1 1 115 115 LYS N N 15 0.774596252235101 0.0127413886144621 . . . . . . . . . . . . . . . . . . . . 227 LYS N 50285 1 94 . 1 1 116 116 LEU N N 15 0.827722099225689 0.00235889308345452 . . . . . . . . . . . . . . . . . . . . 228 LEU N 50285 1 95 . 1 1 117 117 ASN N N 15 0.890553522672192 0.0029056901898521 . . . . . . . . . . . . . . . . . . . . 229 ASN N 50285 1 96 . 1 1 118 118 GLU N N 15 0.867710222557925 0.00279320640087544 . . . . . . . . . . . . . . . . . . . . 230 GLU N 50285 1 97 . 1 1 119 119 ILE N N 15 0.858678025129868 0.00241879219984835 . . . . . . . . . . . . . . . . . . . . 231 ILE N 50285 1 98 . 1 1 120 120 SER N N 15 0.754501259629465 0.00212644966948007 . . . . . . . . . . . . . . . . . . . . 232 SER N 50285 1 99 . 1 1 121 121 LYS N N 15 0.915320216118001 0.00348759268049412 . . . . . . . . . . . . . . . . . . . . 233 LYS N 50285 1 100 . 1 1 122 122 LEU N N 15 0.842753708993527 0.00265966298564099 . . . . . . . . . . . . . . . . . . . . 234 LEU N 50285 1 101 . 1 1 123 123 GLY N N 15 0.850120775578032 0.00209464812179788 . . . . . . . . . . . . . . . . . . . . 235 GLY N 50285 1 102 . 1 1 124 124 ILE N N 15 0.847702397856027 0.00278013242312242 . . . . . . . . . . . . . . . . . . . . 236 ILE N 50285 1 103 . 1 1 125 125 SER N N 15 0.826309921767486 0.0044623677044822 . . . . . . . . . . . . . . . . . . . . 237 SER N 50285 1 104 . 1 1 126 126 GLY N N 15 0.866122523307827 0.00393451871636298 . . . . . . . . . . . . . . . . . . . . 238 GLY N 50285 1 105 . 1 1 127 127 ASP N N 15 0.823301642769428 0.00293748352378039 . . . . . . . . . . . . . . . . . . . . 239 ASP N 50285 1 106 . 1 1 128 128 ILE N N 15 0.852233502952536 0.00141356633187532 . . . . . . . . . . . . . . . . . . . . 240 ILE N 50285 1 107 . 1 1 129 129 ASP N N 15 0.850432655197655 0.00210872852509177 . . . . . . . . . . . . . . . . . . . . 241 ASP N 50285 1 108 . 1 1 130 130 LEU N N 15 0.807742217655673 0.00240676549935516 . . . . . . . . . . . . . . . . . . . . 242 LEU N 50285 1 109 . 1 1 131 131 THR N N 15 0.872053565717213 0.00330553871382516 . . . . . . . . . . . . . . . . . . . . 243 THR N 50285 1 110 . 1 1 132 132 SER N N 15 0.847327545496727 0.00195222105552849 . . . . . . . . . . . . . . . . . . . . 244 SER N 50285 1 111 . 1 1 133 133 ALA N N 15 0.860454927870391 0.0019934126741132 . . . . . . . . . . . . . . . . . . . . 245 ALA N 50285 1 112 . 1 1 134 134 SER N N 15 0.839906083947637 0.00209369886272721 . . . . . . . . . . . . . . . . . . . . 246 SER N 50285 1 113 . 1 1 135 135 TYR N N 15 0.854458375256327 0.00182565099196813 . . . . . . . . . . . . . . . . . . . . 247 TYR N 50285 1 114 . 1 1 136 136 THR N N 15 0.86458849521536 0.00193516651563387 . . . . . . . . . . . . . . . . . . . . 248 THR N 50285 1 115 . 1 1 137 137 MET N N 15 0.788092555374658 0.00400397780427765 . . . . . . . . . . . . . . . . . . . . 249 MET N 50285 1 116 . 1 1 138 138 ILE N N 15 0.804830983272408 0.00150630668170665 . . . . . . . . . . . . . . . . . . . . 250 ILE N 50285 1 stop_ save_ save_order_parameters_2 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_2 _Order_parameter_list.Entry_ID 50285 _Order_parameter_list.ID 2 _Order_parameter_list.Name 'methyl side chain order param O-galectin-3C' _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 12 '2D 1H-13C HSQC aliphatic' . . . 50285 2 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 7 $software_7 . . 50285 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 LEU CD1 C 13 0.560 0.097 . . . . . . . . . . . . . . . . . . . . 114 LEU CD1 50285 2 2 . 1 1 2 2 LEU CD2 C 13 0.468 0.000 . . . . . . . . . . . . . . . . . . . . 114 LEU CD2 50285 2 3 . 1 1 3 3 ILE CD1 C 13 0.320 0.044 . . . . . . . . . . . . . . . . . . . . 115 ILE CD1 50285 2 4 . 1 1 3 3 ILE CG2 C 13 0.586 0.077 . . . . . . . . . . . . . . . . . . . . 115 ILE CG2 50285 2 5 . 1 1 4 4 VAL CG1 C 13 0.775 0.073 . . . . . . . . . . . . . . . . . . . . 116 VAL CG1 50285 2 6 . 1 1 8 8 LEU CD2 C 13 0.723 0.001 . . . . . . . . . . . . . . . . . . . . 120 LEU CD2 50285 2 7 . 1 1 10 10 LEU CD1 C 13 0.730 0.056 . . . . . . . . . . . . . . . . . . . . 122 LEU CD1 50285 2 8 . 1 1 14 14 VAL CG1 C 13 0.706 0.002 . . . . . . . . . . . . . . . . . . . . 126 VAL CG1 50285 2 9 . 1 1 15 15 VAL CG2 C 13 0.260 0.001 . . . . . . . . . . . . . . . . . . . . 127 VAL CG2 50285 2 10 . 1 1 18 18 MET CE C 13 0.474 0.000 . . . . . . . . . . . . . . . . . . . . 130 MET CE 50285 2 11 . 1 1 19 19 LEU CD1 C 13 0.622 0.002 . . . . . . . . . . . . . . . . . . . . 131 LEU CD1 50285 2 12 . 1 1 19 19 LEU CD2 C 13 0.642 0.001 . . . . . . . . . . . . . . . . . . . . 131 LEU CD2 50285 2 13 . 1 1 20 20 ILE CD1 C 13 0.334 0.000 . . . . . . . . . . . . . . . . . . . . 132 ILE CD1 50285 2 14 . 1 1 20 20 ILE CG2 C 13 0.823 0.000 . . . . . . . . . . . . . . . . . . . . 132 ILE CG2 50285 2 15 . 1 1 21 21 THR CG2 C 13 0.962 0.001 . . . . . . . . . . . . . . . . . . . . 133 THR CG2 50285 2 16 . 1 1 22 22 ILE CD1 C 13 0.491 0.042 . . . . . . . . . . . . . . . . . . . . 134 ILE CD1 50285 2 17 . 1 1 22 22 ILE CG2 C 13 0.778 0.000 . . . . . . . . . . . . . . . . . . . . 134 ILE CG2 50285 2 18 . 1 1 23 23 LEU CD1 C 13 0.364 0.000 . . . . . . . . . . . . . . . . . . . . 135 LEU CD1 50285 2 19 . 1 1 23 23 LEU CD2 C 13 0.381 0.026 . . . . . . . . . . . . . . . . . . . . 135 LEU CD2 50285 2 20 . 1 1 25 25 THR CG1 C 13 0.669 0.004 . . . . . . . . . . . . . . . . . . . . 137 THR CG1 50285 2 21 . 1 1 26 26 VAL CG1 C 13 0.921 0.001 . . . . . . . . . . . . . . . . . . . . 138 VAL CG1 50285 2 22 . 1 1 30 30 ALA CB C 13 0.880 0.001 . . . . . . . . . . . . . . . . . . . . 142 ALA CB 50285 2 23 . 1 1 33 33 ILE CD1 C 13 0.758 0.001 . . . . . . . . . . . . . . . . . . . . 145 ILE CD1 50285 2 24 . 1 1 33 33 ILE CG2 C 13 0.715 0.001 . . . . . . . . . . . . . . . . . . . . 145 ILE CG2 50285 2 25 . 1 1 34 34 ALA CB C 13 0.603 0.109 . . . . . . . . . . . . . . . . . . . . 146 ALA CB 50285 2 26 . 1 1 35 35 LEU CD1 C 13 0.394 0.001 . . . . . . . . . . . . . . . . . . . . 147 LEU CD1 50285 2 27 . 1 1 35 35 LEU CD2 C 13 0.382 0.001 . . . . . . . . . . . . . . . . . . . . 147 LEU CD2 50285 2 28 . 1 1 43 43 VAL CG1 C 13 0.773 0.005 . . . . . . . . . . . . . . . . . . . . 155 VAL CG1 50285 2 29 . 1 1 43 43 VAL CG2 C 13 0.851 0.001 . . . . . . . . . . . . . . . . . . . . 155 VAL CG2 50285 2 30 . 1 1 44 44 ALA CB C 13 0.858 0.009 . . . . . . . . . . . . . . . . . . . . 156 ALA CB 50285 2 31 . 1 1 58 58 VAL CG1 C 13 0.678 0.034 . . . . . . . . . . . . . . . . . . . . 170 VAL CG1 50285 2 32 . 1 1 58 58 VAL CG2 C 13 0.444 0.002 . . . . . . . . . . . . . . . . . . . . 170 VAL CG2 50285 2 33 . 1 1 59 59 ILE CD1 C 13 0.307 0.000 . . . . . . . . . . . . . . . . . . . . 171 ILE CD1 50285 2 34 . 1 1 59 59 ILE CG2 C 13 0.815 0.001 . . . . . . . . . . . . . . . . . . . . 171 ILE CG2 50285 2 35 . 1 1 60 60 VAL CG1 C 13 0.886 0.001 . . . . . . . . . . . . . . . . . . . . 172 VAL CG1 50285 2 36 . 1 1 60 60 VAL CG2 C 13 0.813 0.002 . . . . . . . . . . . . . . . . . . . . 172 VAL CG2 50285 2 37 . 1 1 65 65 LEU CD1 C 13 0.361 0.000 . . . . . . . . . . . . . . . . . . . . 177 LEU CD1 50285 2 38 . 1 1 65 65 LEU CD2 C 13 0.422 0.001 . . . . . . . . . . . . . . . . . . . . 177 LEU CD2 50285 2 39 . 1 1 77 77 VAL CG1 C 13 0.644 0.001 . . . . . . . . . . . . . . . . . . . . 189 VAL CG1 50285 2 40 . 1 1 77 77 VAL CG2 C 13 0.796 0.050 . . . . . . . . . . . . . . . . . . . . 189 VAL CG2 50285 2 41 . 1 1 88 88 ILE CD1 C 13 0.722 0.000 . . . . . . . . . . . . . . . . . . . . 200 ILE CD1 50285 2 42 . 1 1 88 88 ILE CG2 C 13 0.811 0.001 . . . . . . . . . . . . . . . . . . . . 200 ILE CG2 50285 2 43 . 1 1 90 90 VAL CG1 C 13 0.752 0.001 . . . . . . . . . . . . . . . . . . . . 202 VAL CG1 50285 2 44 . 1 1 91 91 LEU CD1 C 13 0.596 0.000 . . . . . . . . . . . . . . . . . . . . 203 LEU CD1 50285 2 45 . 1 1 91 91 LEU CD2 C 13 0.605 0.001 . . . . . . . . . . . . . . . . . . . . 203 LEU CD2 50285 2 46 . 1 1 92 92 VAL CG1 C 13 0.901 0.001 . . . . . . . . . . . . . . . . . . . . 204 VAL CG1 50285 2 47 . 1 1 92 92 VAL CG2 C 13 0.860 0.001 . . . . . . . . . . . . . . . . . . . . 204 VAL CG2 50285 2 48 . 1 1 99 99 VAL CG1 C 13 0.866 0.001 . . . . . . . . . . . . . . . . . . . . 211 VAL CG1 50285 2 49 . 1 1 99 99 VAL CG2 C 13 0.868 0.001 . . . . . . . . . . . . . . . . . . . . 211 VAL CG2 50285 2 50 . 1 1 100 100 ALA CB C 13 0.941 0.001 . . . . . . . . . . . . . . . . . . . . 212 ALA CB 50285 2 51 . 1 1 101 101 VAL CG1 C 13 0.866 0.002 . . . . . . . . . . . . . . . . . . . . 213 VAL CG1 50285 2 52 . 1 1 101 101 VAL CG2 C 13 0.566 0.000 . . . . . . . . . . . . . . . . . . . . 213 VAL CG2 50285 2 53 . 1 1 104 104 ALA CB C 13 0.877 0.000 . . . . . . . . . . . . . . . . . . . . 216 ALA CB 50285 2 54 . 1 1 106 106 LEU CD1 C 13 0.864 0.004 . . . . . . . . . . . . . . . . . . . . 218 LEU CD1 50285 2 55 . 1 1 106 106 LEU CD2 C 13 0.652 0.002 . . . . . . . . . . . . . . . . . . . . 218 LEU CD2 50285 2 56 . 1 1 107 107 LEU CD1 C 13 0.753 0.004 . . . . . . . . . . . . . . . . . . . . 219 LEU CD1 50285 2 57 . 1 1 113 113 VAL CG1 C 13 0.744 0.001 . . . . . . . . . . . . . . . . . . . . 225 VAL CG1 50285 2 58 . 1 1 113 113 VAL CG2 C 13 0.729 0.001 . . . . . . . . . . . . . . . . . . . . 225 VAL CG2 50285 2 59 . 1 1 116 116 LEU CD1 C 13 0.614 0.001 . . . . . . . . . . . . . . . . . . . . 228 LEU CD1 50285 2 60 . 1 1 116 116 LEU CD2 C 13 0.622 0.001 . . . . . . . . . . . . . . . . . . . . 228 LEU CD2 50285 2 61 . 1 1 119 119 ILE CD1 C 13 0.649 0.001 . . . . . . . . . . . . . . . . . . . . 231 ILE CD1 50285 2 62 . 1 1 119 119 ILE CG2 C 13 0.801 0.051 . . . . . . . . . . . . . . . . . . . . 231 ILE CG2 50285 2 63 . 1 1 122 122 LEU CD1 C 13 0.679 0.001 . . . . . . . . . . . . . . . . . . . . 234 LEU CD1 50285 2 64 . 1 1 122 122 LEU CD2 C 13 0.672 0.002 . . . . . . . . . . . . . . . . . . . . 234 LEU CD2 50285 2 65 . 1 1 124 124 ILE CD1 C 13 0.528 0.000 . . . . . . . . . . . . . . . . . . . . 236 ILE CD1 50285 2 66 . 1 1 124 124 ILE CG2 C 13 0.855 0.000 . . . . . . . . . . . . . . . . . . . . 236 ILE CG2 50285 2 67 . 1 1 128 128 ILE CD1 C 13 0.519 0.000 . . . . . . . . . . . . . . . . . . . . 240 ILE CD1 50285 2 68 . 1 1 131 131 THR CG2 C 13 0.757 0.054 . . . . . . . . . . . . . . . . . . . . 243 THR CG2 50285 2 69 . 1 1 133 133 ALA CB C 13 0.971 0.004 . . . . . . . . . . . . . . . . . . . . 245 ALA CB 50285 2 70 . 1 1 136 136 THR CG1 C 13 0.758 0.107 . . . . . . . . . . . . . . . . . . . . 248 THR CG1 50285 2 71 . 1 1 137 137 MET CE C 13 0.469 0.000 . . . . . . . . . . . . . . . . . . . . 249 MET CE 50285 2 72 . 1 1 138 138 ILE CD1 C 13 0.384 0.000 . . . . . . . . . . . . . . . . . . . . 250 ILE CD1 50285 2 73 . 1 1 138 138 ILE CG2 C 13 0.697 0.063 . . . . . . . . . . . . . . . . . . . . 250 ILE CG2 50285 2 stop_ save_