data_50283 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50283 _Entry.Title ; Backbone and methyl chemical shift assignments, relaxation data and order parameters of Galectin-3C in complex with meta-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 . . . . 50283 2 Majda 'Misini Ignjatovic' . . . . 50283 3 Rohit Kumar . . . . 50283 4 Octav Caldararu . . . . 50283 5 Kristoffer Peterson . . . . 50283 6 Hakon Leffler . . . . 50283 7 Derek Logan . . . . 50283 8 Ulf Nilsson . J. . . 50283 9 Ulf Ryde . . . . 50283 10 Mikael Akke . . . . 50283 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50283 heteronucl_NOEs 3 50283 heteronucl_T1_relaxation 3 50283 heteronucl_T2_relaxation 3 50283 order_parameters 2 50283 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 50283 '15N chemical shifts' 122 50283 '1H chemical shifts' 377 50283 'T1 relaxation values' 365 50283 'T2 relaxation values' 365 50283 'heteronuclear NOE values' 365 50283 'order parameters' 189 50283 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' 50283 1 . . 2020-12-02 2020-05-20 original author 'original release' 50283 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50284 'Galectin-3C in complex with ligand P (KOQ)' 50283 BMRB 50285 'Galectin-3C in complex with ligand O (KP5)' 50283 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50283 _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 . . . . 50283 1 2 Vilhelm Ekberg . . . . 50283 1 3 Majda 'Misini Ignjatovic' . . . . 50283 1 4 Rohit Kumar . . . . 50283 1 5 Octav Caldararu . . . . 50283 1 6 Kristoffer Peterson . . . . 50283 1 7 Sven Wernersson . . . . 50283 1 8 Ulrika Brath . . . . 50283 1 9 Hakon Leffler . . . . 50283 1 10 Esko Oksanen . . . . 50283 1 11 Derek Logan . . . . 50283 1 12 Ulf Nilsson . J. . . 50283 1 13 Ulf Ryde . . . . 50283 1 14 Mikael Akke . . . . 50283 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50283 _Assembly.ID 1 _Assembly.Name M-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 M is: 3'-[4-(3-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 . . . 50283 1 2 'ligand M' 2 $entity_KOW . . no native yes yes . . . 50283 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 6RZG . . X-ray 1.0 . . 50283 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50283 _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 . 50283 1 2 114 LEU . 50283 1 3 115 ILE . 50283 1 4 116 VAL . 50283 1 5 117 PRO . 50283 1 6 118 TYR . 50283 1 7 119 ASN . 50283 1 8 120 LEU . 50283 1 9 121 PRO . 50283 1 10 122 LEU . 50283 1 11 123 PRO . 50283 1 12 124 GLY . 50283 1 13 125 GLY . 50283 1 14 126 VAL . 50283 1 15 127 VAL . 50283 1 16 128 PRO . 50283 1 17 129 ARG . 50283 1 18 130 MET . 50283 1 19 131 LEU . 50283 1 20 132 ILE . 50283 1 21 133 THR . 50283 1 22 134 ILE . 50283 1 23 135 LEU . 50283 1 24 136 GLY . 50283 1 25 137 THR . 50283 1 26 138 VAL . 50283 1 27 139 LYS . 50283 1 28 140 PRO . 50283 1 29 141 ASN . 50283 1 30 142 ALA . 50283 1 31 143 ASN . 50283 1 32 144 ARG . 50283 1 33 145 ILE . 50283 1 34 146 ALA . 50283 1 35 147 LEU . 50283 1 36 148 ASP . 50283 1 37 149 PHE . 50283 1 38 150 GLN . 50283 1 39 151 ARG . 50283 1 40 152 GLY . 50283 1 41 153 ASN . 50283 1 42 154 ASP . 50283 1 43 155 VAL . 50283 1 44 156 ALA . 50283 1 45 157 PHE . 50283 1 46 158 HIS . 50283 1 47 159 PHE . 50283 1 48 160 ASN . 50283 1 49 161 PRO . 50283 1 50 162 ARG . 50283 1 51 163 PHE . 50283 1 52 164 ASN . 50283 1 53 165 GLU . 50283 1 54 166 ASN . 50283 1 55 167 ASN . 50283 1 56 168 ARG . 50283 1 57 169 ARG . 50283 1 58 170 VAL . 50283 1 59 171 ILE . 50283 1 60 172 VAL . 50283 1 61 173 CYS . 50283 1 62 174 ASN . 50283 1 63 175 THR . 50283 1 64 176 LYS . 50283 1 65 177 LEU . 50283 1 66 178 ASP . 50283 1 67 179 ASN . 50283 1 68 180 ASN . 50283 1 69 181 TRP . 50283 1 70 182 GLY . 50283 1 71 183 ARG . 50283 1 72 184 GLU . 50283 1 73 185 GLU . 50283 1 74 186 ARG . 50283 1 75 187 GLN . 50283 1 76 188 SER . 50283 1 77 189 VAL . 50283 1 78 190 PHE . 50283 1 79 191 PRO . 50283 1 80 192 PHE . 50283 1 81 193 GLU . 50283 1 82 194 SER . 50283 1 83 195 GLY . 50283 1 84 196 LYS . 50283 1 85 197 PRO . 50283 1 86 198 PHE . 50283 1 87 199 LYS . 50283 1 88 200 ILE . 50283 1 89 201 GLN . 50283 1 90 202 VAL . 50283 1 91 203 LEU . 50283 1 92 204 VAL . 50283 1 93 205 GLU . 50283 1 94 206 PRO . 50283 1 95 207 ASP . 50283 1 96 208 HIS . 50283 1 97 209 PHE . 50283 1 98 210 LYS . 50283 1 99 211 VAL . 50283 1 100 212 ALA . 50283 1 101 213 VAL . 50283 1 102 214 ASN . 50283 1 103 215 ASP . 50283 1 104 216 ALA . 50283 1 105 217 HIS . 50283 1 106 218 LEU . 50283 1 107 219 LEU . 50283 1 108 220 GLN . 50283 1 109 221 TYR . 50283 1 110 222 ASN . 50283 1 111 223 HIS . 50283 1 112 224 ARG . 50283 1 113 225 VAL . 50283 1 114 226 LYS . 50283 1 115 227 LYS . 50283 1 116 228 LEU . 50283 1 117 229 ASN . 50283 1 118 230 GLU . 50283 1 119 231 ILE . 50283 1 120 232 SER . 50283 1 121 233 LYS . 50283 1 122 234 LEU . 50283 1 123 235 GLY . 50283 1 124 236 ILE . 50283 1 125 237 SER . 50283 1 126 238 GLY . 50283 1 127 239 ASP . 50283 1 128 240 ILE . 50283 1 129 241 ASP . 50283 1 130 242 LEU . 50283 1 131 243 THR . 50283 1 132 244 SER . 50283 1 133 245 ALA . 50283 1 134 246 SER . 50283 1 135 247 TYR . 50283 1 136 248 THR . 50283 1 137 249 MET . 50283 1 138 250 ILE . 50283 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 50283 1 . LEU 2 2 50283 1 . ILE 3 3 50283 1 . VAL 4 4 50283 1 . PRO 5 5 50283 1 . TYR 6 6 50283 1 . ASN 7 7 50283 1 . LEU 8 8 50283 1 . PRO 9 9 50283 1 . LEU 10 10 50283 1 . PRO 11 11 50283 1 . GLY 12 12 50283 1 . GLY 13 13 50283 1 . VAL 14 14 50283 1 . VAL 15 15 50283 1 . PRO 16 16 50283 1 . ARG 17 17 50283 1 . MET 18 18 50283 1 . LEU 19 19 50283 1 . ILE 20 20 50283 1 . THR 21 21 50283 1 . ILE 22 22 50283 1 . LEU 23 23 50283 1 . GLY 24 24 50283 1 . THR 25 25 50283 1 . VAL 26 26 50283 1 . LYS 27 27 50283 1 . PRO 28 28 50283 1 . ASN 29 29 50283 1 . ALA 30 30 50283 1 . ASN 31 31 50283 1 . ARG 32 32 50283 1 . ILE 33 33 50283 1 . ALA 34 34 50283 1 . LEU 35 35 50283 1 . ASP 36 36 50283 1 . PHE 37 37 50283 1 . GLN 38 38 50283 1 . ARG 39 39 50283 1 . GLY 40 40 50283 1 . ASN 41 41 50283 1 . ASP 42 42 50283 1 . VAL 43 43 50283 1 . ALA 44 44 50283 1 . PHE 45 45 50283 1 . HIS 46 46 50283 1 . PHE 47 47 50283 1 . ASN 48 48 50283 1 . PRO 49 49 50283 1 . ARG 50 50 50283 1 . PHE 51 51 50283 1 . ASN 52 52 50283 1 . GLU 53 53 50283 1 . ASN 54 54 50283 1 . ASN 55 55 50283 1 . ARG 56 56 50283 1 . ARG 57 57 50283 1 . VAL 58 58 50283 1 . ILE 59 59 50283 1 . VAL 60 60 50283 1 . CYS 61 61 50283 1 . ASN 62 62 50283 1 . THR 63 63 50283 1 . LYS 64 64 50283 1 . LEU 65 65 50283 1 . ASP 66 66 50283 1 . ASN 67 67 50283 1 . ASN 68 68 50283 1 . TRP 69 69 50283 1 . GLY 70 70 50283 1 . ARG 71 71 50283 1 . GLU 72 72 50283 1 . GLU 73 73 50283 1 . ARG 74 74 50283 1 . GLN 75 75 50283 1 . SER 76 76 50283 1 . VAL 77 77 50283 1 . PHE 78 78 50283 1 . PRO 79 79 50283 1 . PHE 80 80 50283 1 . GLU 81 81 50283 1 . SER 82 82 50283 1 . GLY 83 83 50283 1 . LYS 84 84 50283 1 . PRO 85 85 50283 1 . PHE 86 86 50283 1 . LYS 87 87 50283 1 . ILE 88 88 50283 1 . GLN 89 89 50283 1 . VAL 90 90 50283 1 . LEU 91 91 50283 1 . VAL 92 92 50283 1 . GLU 93 93 50283 1 . PRO 94 94 50283 1 . ASP 95 95 50283 1 . HIS 96 96 50283 1 . PHE 97 97 50283 1 . LYS 98 98 50283 1 . VAL 99 99 50283 1 . ALA 100 100 50283 1 . VAL 101 101 50283 1 . ASN 102 102 50283 1 . ASP 103 103 50283 1 . ALA 104 104 50283 1 . HIS 105 105 50283 1 . LEU 106 106 50283 1 . LEU 107 107 50283 1 . GLN 108 108 50283 1 . TYR 109 109 50283 1 . ASN 110 110 50283 1 . HIS 111 111 50283 1 . ARG 112 112 50283 1 . VAL 113 113 50283 1 . LYS 114 114 50283 1 . LYS 115 115 50283 1 . LEU 116 116 50283 1 . ASN 117 117 50283 1 . GLU 118 118 50283 1 . ILE 119 119 50283 1 . SER 120 120 50283 1 . LYS 121 121 50283 1 . LEU 122 122 50283 1 . GLY 123 123 50283 1 . ILE 124 124 50283 1 . SER 125 125 50283 1 . GLY 126 126 50283 1 . ASP 127 127 50283 1 . ILE 128 128 50283 1 . ASP 129 129 50283 1 . LEU 130 130 50283 1 . THR 131 131 50283 1 . SER 132 132 50283 1 . ALA 133 133 50283 1 . SER 134 134 50283 1 . TYR 135 135 50283 1 . THR 136 136 50283 1 . MET 137 137 50283 1 . ILE 138 138 50283 1 stop_ save_ save_entity_KOW _Entity.Sf_category entity _Entity.Sf_framecode entity_KOW _Entity.Entry_ID 50283 _Entity.ID 2 _Entity.BMRB_code KOW _Entity.Name entity_KOW _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 KOW _Entity.Nonpolymer_comp_label $chem_comp_KOW _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-(3-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 50283 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-(3-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 50283 2 KOW 'Three letter code' 50283 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 KOW $chem_comp_KOW 50283 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 50283 _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 . . . . . . . . . . . . . 50283 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 50283 _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' . . . 50283 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_KOW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KOW _Chem_comp.Entry_ID 50283 _Chem_comp.ID KOW _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-(3-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 KOW _Chem_comp.PDB_code KOW _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 KOW _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/c21-9-3-1-2-8(4-9)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 6RZG _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/c21-9-3-1-2-8(4-9)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 50283 KOW OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.385 50283 KOW OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.385 50283 KOW PZQVUALSHLQTOK-CPMKIQJPSA-N InChIKey InChI 1.03 50283 KOW c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O SMILES 'OpenEye OEToolkits' 2.0.7 50283 KOW c1cc(cc(c1)F)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 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 50283 KOW 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-(3-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 50283 KOW 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 . . R 0 . . . 1 no no . . . . -23.566 . 10.378 . -0.060 . 4.463 2.007 -0.577 1 . 50283 KOW C12 C12 C12 C2 . C . . S 0 . . . 1 no no . . . . -25.048 . 10.039 . -0.433 . 5.937 1.590 -0.624 2 . 50283 KOW C14 C14 C14 C3 . C . . S 0 . . . 1 no no . . . . -25.423 . 10.629 . -1.828 . 6.317 0.947 0.714 3 . 50283 KOW O15 O15 O15 O1 . O . . N 0 . . . 1 no no . . . . -26.684 . 10.177 . -2.221 . 7.669 0.490 0.656 4 . 50283 KOW C17 C17 C17 C4 . C . . N 0 . . . 1 no no . . . . -24.787 . 10.673 . -4.244 . 5.721 -0.848 2.347 5 . 50283 KOW C20 C20 C20 C5 . C . . R 0 . . . 1 no no . . . . -18.542 . 9.318 . -1.366 . -0.486 -0.036 0.352 6 . 50283 KOW N23 N23 N23 N1 . N . . N 0 . . . 1 yes no . . . . -16.388 . 8.099 . -1.600 . -2.653 -1.135 0.648 7 . 50283 KOW C26 C26 C26 C6 . C . . N 0 . . . 1 yes no . . . . -13.092 . 8.575 . -0.123 . -5.812 0.555 0.136 8 . 50283 KOW C27 C27 C27 C7 . C . . N 0 . . . 1 yes no . . . . -13.097 . 8.592 . 1.265 . -7.072 0.267 0.656 9 . 50283 KOW C28 C28 C28 C8 . C . . N 0 . . . 1 yes no . . . . -11.916 . 8.800 . 1.953 . -8.152 1.064 0.324 10 . 50283 KOW C30 C30 C30 C9 . C . . N 0 . . . 1 yes no . . . . -10.675 . 8.936 . -0.022 . -6.732 2.435 -1.041 11 . 50283 KOW C31 C31 C31 C10 . C . . N 0 . . . 1 yes no . . . . -11.846 . 8.742 . -0.745 . -5.647 1.645 -0.716 12 . 50283 KOW C02 C02 C02 C11 . C . . R 0 . . . 1 no no . . . . -18.339 . 6.816 . -0.859 . -0.979 -2.200 -0.787 13 . 50283 KOW C03 C03 C03 C12 . C . . R 0 . . . 1 no no . . . . -19.825 . 6.692 . -1.122 . 0.527 -2.378 -0.994 14 . 50283 KOW C04 C04 C04 C13 . C . . N 0 . . . 1 no no . . . . -20.451 . 5.581 . -0.341 . 0.776 -3.150 -2.292 15 . 50283 KOW C07 C07 C07 C14 . C . . S 0 . . . 1 no no . . . . -19.992 . 9.040 . -1.562 . 1.001 -0.298 0.100 16 . 50283 KOW C09 C09 C09 C15 . C . . S 0 . . . 1 no no . . . . -22.671 . 10.005 . -1.241 . 3.603 0.783 -0.255 17 . 50283 KOW C16 C16 C16 C16 . C . . R 0 . . . 1 no no . . . . -24.365 . 10.155 . -2.878 . 5.386 -0.237 0.984 18 . 50283 KOW C22 C22 C22 C17 . C . . S 0 . . . 1 no no . . . . -17.827 . 8.003 . -1.731 . -1.217 -1.375 0.482 19 . 50283 KOW C24 C24 C24 C18 . C . . N 0 . . . 1 yes no . . . . -15.630 . 8.427 . -0.509 . -3.360 -0.139 0.068 20 . 50283 KOW C25 C25 C25 C19 . C . . N 0 . . . 1 yes no . . . . -14.307 . 8.345 . -0.875 . -4.648 -0.293 0.494 21 . 50283 KOW C29 C29 C29 C20 . C . . N 0 . . . 1 yes no . . . . -10.685 . 8.968 . 1.363 . -7.981 2.146 -0.524 22 . 50283 KOW F34 F34 F34 F1 . F . . N 0 . . . 1 no no . . . . -11.970 . 8.799 . 3.326 . -9.375 0.787 0.827 23 . 50283 KOW N32 N32 N32 N2 . N . . N 0 . . . 1 yes no . . . . -14.327 . 7.957 . -2.199 . -4.649 -1.368 1.303 24 . 50283 KOW N33 N33 N33 N3 . N . . N 0 . . . 1 yes no . . . . -15.537 . 7.807 . -2.602 . -3.455 -1.841 1.366 25 . 50283 KOW O01 O01 O01 O2 . O . . N 0 . . . 1 no no . . . . -18.066 . 7.089 . 0.483 . -1.539 -1.519 -1.911 26 . 50283 KOW O05 O05 O05 O3 . O . . N 0 . . . 1 no no . . . . -21.836 . 5.487 . -0.605 . 2.173 -3.418 -2.427 27 . 50283 KOW O06 O06 O06 O4 . O . . N 0 . . . 1 no no . . . . -20.443 . 7.907 . -0.813 . 1.151 -1.095 -1.076 28 . 50283 KOW O11 O11 O11 O5 . O . . N 0 . . . 1 no no . . . . -23.150 . 9.672 . 1.098 . 4.078 2.542 -1.844 29 . 50283 KOW O13 O13 O13 O6 . O . . N 0 . . . 1 no no . . . . -25.828 . 10.604 . 0.573 . 6.752 2.741 -0.850 30 . 50283 KOW O18 O18 O18 O7 . O . . N 0 . . . 1 no no . . . . -24.604 . 12.054 . -4.306 . 4.931 -2.021 2.550 31 . 50283 KOW O19 O19 O19 O8 . O . . N 0 . . . 1 no no . . . . -23.102 . 10.578 . -2.465 . 4.029 0.215 0.985 32 . 50283 KOW O21 O21 O21 O9 . O . . N 0 . . . 1 no no . . . . -18.108 . 10.279 . -2.289 . -0.641 0.714 1.558 33 . 50283 KOW S08 S08 S08 S1 . S . . N 0 . . . 1 no no . . . . -20.962 . 10.459 . -0.954 . 1.864 1.282 -0.126 34 . 50283 KOW H101 H101 H101 H1 . H . . N 0 . . . 0 no no . . . . -23.493 . 11.462 . 0.109 . 4.324 2.764 0.196 35 . 50283 KOW H121 H121 H121 H2 . H . . N 0 . . . 0 no no . . . . -25.166 . 8.946 . -0.464 . 6.087 0.873 -1.431 36 . 50283 KOW H141 H141 H141 H3 . H . . N 0 . . . 0 no no . . . . -25.396 . 11.727 . -1.768 . 6.214 1.682 1.513 37 . 50283 KOW H151 H151 H151 H4 . H . . N 0 . . . 0 no no . . . . -27.334 . 10.460 . -1.589 . 8.314 1.190 0.483 38 . 50283 KOW H171 H171 H171 H5 . H . . N 0 . . . 0 no no . . . . -25.849 . 10.438 . -4.411 . 6.778 -1.112 2.377 39 . 50283 KOW H172 H172 H172 H6 . H . . N 0 . . . 0 no no . . . . -24.178 . 10.189 . -5.022 . 5.505 -0.124 3.132 40 . 50283 KOW H201 H201 H201 H7 . H . . N 0 . . . 0 no no . . . . -18.326 . 9.600 . -0.325 . -0.903 0.527 -0.483 41 . 50283 KOW H271 H271 H271 H8 . H . . N 0 . . . 0 no no . . . . -14.020 . 8.443 . 1.805 . -7.205 -0.577 1.317 42 . 50283 KOW H301 H301 H301 H9 . H . . N 0 . . . 0 no no . . . . -9.741 . 9.064 . -0.549 . -6.604 3.280 -1.702 43 . 50283 KOW H311 H311 H311 H10 . H . . N 0 . . . 0 no no . . . . -11.795 . 8.719 . -1.824 . -4.672 1.872 -1.121 44 . 50283 KOW H021 H021 H021 H11 . H . . N 0 . . . 0 no no . . . . -17.834 . 5.895 . -1.185 . -1.450 -3.177 -0.681 45 . 50283 KOW H031 H031 H031 H12 . H . . N 0 . . . 0 no no . . . . -19.961 . 6.475 . -2.192 . 0.947 -2.933 -0.155 46 . 50283 KOW H042 H042 H042 H13 . H . . N 0 . . . 0 no no . . . . -19.968 . 4.632 . -0.617 . 0.226 -4.091 -2.266 47 . 50283 KOW H041 H041 H041 H14 . H . . N 0 . . . 0 no no . . . . -20.302 . 5.769 . 0.733 . 0.436 -2.555 -3.139 48 . 50283 KOW H071 H071 H071 H15 . H . . N 0 . . . 0 no no . . . . -20.224 . 8.934 . -2.632 . 1.427 -0.825 0.953 49 . 50283 KOW H091 H091 H091 H16 . H . . N 0 . . . 0 no no . . . . -22.668 . 8.909 . -1.332 . 3.711 0.044 -1.049 50 . 50283 KOW H161 H161 H161 H17 . H . . N 0 . . . 0 no no . . . . -24.397 . 9.056 . -2.906 . 5.518 -0.989 0.207 51 . 50283 KOW H221 H221 H221 H18 . H . . N 0 . . . 0 no no . . . . -18.072 . 7.771 . -2.778 . -0.836 -1.916 1.348 52 . 50283 KOW H241 H241 H241 H19 . H . . N 0 . . . 0 no no . . . . -16.004 . 8.701 . 0.466 . -2.982 0.623 -0.597 53 . 50283 KOW H291 H291 H291 H20 . H . . N 0 . . . 0 no no . . . . -9.785 . 9.115 . 1.942 . -8.827 2.767 -0.782 54 . 50283 KOW H011 H011 H011 H21 . H . . N 0 . . . 0 no no . . . . -18.375 . 6.370 . 1.022 . -1.422 -1.984 -2.751 55 . 50283 KOW H051 H051 H051 H22 . H . . N 0 . . . 0 no no . . . . -22.208 . 4.775 . -0.097 . 2.404 -3.905 -3.229 56 . 50283 KOW H111 H111 H111 H23 . H . . N 0 . . . 0 no no . . . . -23.708 . 9.906 . 1.830 . 3.154 2.826 -1.887 57 . 50283 KOW H131 H131 H131 H24 . H . . N 0 . . . 0 no no . . . . -25.583 . 10.231 . 1.412 . 6.561 3.203 -1.678 58 . 50283 KOW H181 H181 H181 H25 . H . . N 0 . . . 0 no no . . . . -24.869 . 12.371 . -5.161 . 5.092 -2.462 3.396 59 . 50283 KOW H211 H211 H211 H26 . H . . N 0 . . . 0 no no . . . . -18.526 . 11.111 . -2.101 . -0.200 1.574 1.546 60 . 50283 KOW 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 O18 C17 no N 1 . 50283 KOW 2 . SING C17 C16 no N 2 . 50283 KOW 3 . SING C16 O19 no N 3 . 50283 KOW 4 . SING C16 C14 no N 4 . 50283 KOW 5 . DOUB N33 N32 yes N 5 . 50283 KOW 6 . SING N33 N23 yes N 6 . 50283 KOW 7 . SING O19 C09 no N 7 . 50283 KOW 8 . SING O21 C20 no N 8 . 50283 KOW 9 . SING O15 C14 no N 9 . 50283 KOW 10 . SING N32 C25 yes N 10 . 50283 KOW 11 . SING C14 C12 no N 11 . 50283 KOW 12 . SING C22 N23 no N 12 . 50283 KOW 13 . SING C22 C20 no N 13 . 50283 KOW 14 . SING C22 C02 no N 14 . 50283 KOW 15 . SING N23 C24 yes N 15 . 50283 KOW 16 . SING C07 C20 no N 16 . 50283 KOW 17 . SING C07 S08 no N 17 . 50283 KOW 18 . SING C07 O06 no N 18 . 50283 KOW 19 . SING C09 S08 no N 19 . 50283 KOW 20 . SING C09 C10 no N 20 . 50283 KOW 21 . SING C03 C02 no N 21 . 50283 KOW 22 . SING C03 O06 no N 22 . 50283 KOW 23 . SING C03 C04 no N 23 . 50283 KOW 24 . DOUB C25 C24 yes N 24 . 50283 KOW 25 . SING C25 C26 no N 25 . 50283 KOW 26 . SING C02 O01 no N 26 . 50283 KOW 27 . DOUB C31 C26 yes N 27 . 50283 KOW 28 . SING C31 C30 yes N 28 . 50283 KOW 29 . SING O05 C04 no N 29 . 50283 KOW 30 . SING C12 C10 no N 30 . 50283 KOW 31 . SING C12 O13 no N 31 . 50283 KOW 32 . SING C26 C27 yes N 32 . 50283 KOW 33 . SING C10 O11 no N 33 . 50283 KOW 34 . DOUB C30 C29 yes N 34 . 50283 KOW 35 . DOUB C27 C28 yes N 35 . 50283 KOW 36 . SING C29 C28 yes N 36 . 50283 KOW 37 . SING C28 F34 no N 37 . 50283 KOW 38 . SING C10 H101 no N 38 . 50283 KOW 39 . SING C12 H121 no N 39 . 50283 KOW 40 . SING C14 H141 no N 40 . 50283 KOW 41 . SING O15 H151 no N 41 . 50283 KOW 42 . SING C17 H171 no N 42 . 50283 KOW 43 . SING C17 H172 no N 43 . 50283 KOW 44 . SING C20 H201 no N 44 . 50283 KOW 45 . SING C27 H271 no N 45 . 50283 KOW 46 . SING C30 H301 no N 46 . 50283 KOW 47 . SING C31 H311 no N 47 . 50283 KOW 48 . SING C02 H021 no N 48 . 50283 KOW 49 . SING C03 H031 no N 49 . 50283 KOW 50 . SING C04 H042 no N 50 . 50283 KOW 51 . SING C04 H041 no N 51 . 50283 KOW 52 . SING C07 H071 no N 52 . 50283 KOW 53 . SING C09 H091 no N 53 . 50283 KOW 54 . SING C16 H161 no N 54 . 50283 KOW 55 . SING C22 H221 no N 55 . 50283 KOW 56 . SING C24 H241 no N 56 . 50283 KOW 57 . SING C29 H291 no N 57 . 50283 KOW 58 . SING O01 H011 no N 58 . 50283 KOW 59 . SING O05 H051 no N 59 . 50283 KOW 60 . SING O11 H111 no N 60 . 50283 KOW 61 . SING O13 H131 no N 61 . 50283 KOW 62 . SING O18 H181 no N 62 . 50283 KOW 63 . SING O21 H211 no N 63 . 50283 KOW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50283 _Sample.ID 1 _Sample.Name 'Gal3C-M 15N' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In the publication we compare three complexes. For this set of sample, the 15N-labelled sample set, we made the M-sample separately, in time from the other two (O and P). About one month in between the sample preps. This is not the case for the set of 15-13C and 15N-13C-2D samples, which were made at the same hour and day. The different times of production should ideally not affect the comparability but still there is a small chance this is the case. The global correlation time for this sample differs from the other two for example. ; _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 . . . . 50283 1 2 'ligand M' 'natural abundance' . . 2 $entity_KOW . . 0.32 . . mM 0.02 . . . 50283 1 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50283 1 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50283 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50283 _Sample.ID 2 _Sample.Name 'Gal3C-M 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 . . . . 50283 2 2 'ligand M' 'natural abundance' . . 2 $entity_KOW . . 0.32 . . mM 0.02 . . . 50283 2 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50283 2 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50283 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50283 _Sample.ID 3 _Sample.Name 'Gal3C-M 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 . . . . 50283 3 2 'ligand M' 'natural abundance' . . 2 $entity_KOW . . 0.32 . . mM 0.02 . . . 50283 3 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50283 3 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50283 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 50283 _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 50283 1 temperature 301 0.3 K 50283 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50283 _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' . 50283 1 'data analysis' . 50283 1 'peak picking' . 50283 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50283 _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' . 50283 2 'geometry optimization' . 50283 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50283 _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' . 50283 3 processing . 50283 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50283 _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' . 50283 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50283 _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' . 50283 5 'peak picking' . 50283 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 50283 _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' . 50283 6 refinement . 50283 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 50283 _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' . 50283 7 'model-free fitting' . 50283 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 50283 _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 50283 _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 50283 _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 50283 _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 . . . . . . . . . . . . . . . . . 50283 1 2 'T1/R1 relaxation 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 3 'T1/R1 relaxation 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 4 'T1/R1 relaxation 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50283 1 5 'T2/R2 relaxation 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 6 'T2/R2 relaxation 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 7 'T2/R2 relaxation 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50283 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 9 '1H-15N heteronoe 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 10 '1H-15N heteronoe 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 11 '1H-15N heteronoe 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50283 1 12 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50283 1 13 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 14 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 15 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 16 'R1(Dz)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 17 'R1(Dz)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 18 'R2(D+)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 19 'R2(D+)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 20 'R(3Dz^2-2)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 21 'R(3Dz^2-2)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 22 'R(D+Dz + DzD+)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50283 1 23 'R(D+Dz + DzD+)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 1 24 '3D CCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50283 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 50283 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '15N-HSQC M-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 . . . . . 50283 1 N 15 water protons . . . . ppm 4.746 internal indirect 0.1013 . . . . . 50283 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 50283 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name '13C-HSQC M-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 . . . . . 50283 2 H 1 water protons . . . . ppm 4.746 internal indirect 1 . . . . . 50283 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 50283 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'M-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' . . . 50283 1 13 '3D HNCACB' . . . 50283 1 14 '3D CBCA(CO)NH' . . . 50283 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 . . 50283 1 3 $software_3 . . 50283 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 H H 1 8.265196 . . . . . . . . 114 LEU H . 50283 1 2 . 1 . 1 2 2 LEU N N 15 123.7879 . . . . . . . . 114 LEU N . 50283 1 3 . 1 . 1 3 3 ILE H H 1 8.217262 . . . . . . . . 115 ILE H . 50283 1 4 . 1 . 1 3 3 ILE N N 15 123.0076 . . . . . . . . 115 ILE N . 50283 1 5 . 1 . 1 4 4 VAL H H 1 7.873192 . . . . . . . . 116 VAL H . 50283 1 6 . 1 . 1 4 4 VAL N N 15 122.5137 . . . . . . . . 116 VAL N . 50283 1 7 . 1 . 1 6 6 TYR H H 1 9.110252 . . . . . . . . 118 TYR H . 50283 1 8 . 1 . 1 6 6 TYR N N 15 125.9351 . . . . . . . . 118 TYR N . 50283 1 9 . 1 . 1 7 7 ASN H H 1 7.699019 . . . . . . . . 119 ASN H . 50283 1 10 . 1 . 1 7 7 ASN N N 15 126.0216 . . . . . . . . 119 ASN N . 50283 1 11 . 1 . 1 8 8 LEU H H 1 9.347439 . . . . . . . . 120 LEU H . 50283 1 12 . 1 . 1 8 8 LEU N N 15 128.0220 . . . . . . . . 120 LEU N . 50283 1 13 . 1 . 1 10 10 LEU H H 1 7.787195 . . . . . . . . 122 LEU H . 50283 1 14 . 1 . 1 10 10 LEU N N 15 122.3773 . . . . . . . . 122 LEU N . 50283 1 15 . 1 . 1 12 12 GLY H H 1 8.685908 . . . . . . . . 124 GLY H . 50283 1 16 . 1 . 1 12 12 GLY N N 15 112.5544 . . . . . . . . 124 GLY N . 50283 1 17 . 1 . 1 13 13 GLY H H 1 8.208623 . . . . . . . . 125 GLY H . 50283 1 18 . 1 . 1 13 13 GLY N N 15 108.8924 . . . . . . . . 125 GLY N . 50283 1 19 . 1 . 1 14 14 VAL H H 1 7.105070 . . . . . . . . 126 VAL H . 50283 1 20 . 1 . 1 14 14 VAL N N 15 113.5827 . . . . . . . . 126 VAL N . 50283 1 21 . 1 . 1 15 15 VAL H H 1 6.480463 . . . . . . . . 127 VAL H . 50283 1 22 . 1 . 1 15 15 VAL N N 15 116.7940 . . . . . . . . 127 VAL N . 50283 1 23 . 1 . 1 17 17 ARG H H 1 8.685908 . . . . . . . . 129 ARG H . 50283 1 24 . 1 . 1 17 17 ARG N N 15 112.5544 . . . . . . . . 129 ARG N . 50283 1 25 . 1 . 1 18 18 MET H H 1 7.818654 . . . . . . . . 130 MET H . 50283 1 26 . 1 . 1 18 18 MET N N 15 119.2204 . . . . . . . . 130 MET N . 50283 1 27 . 1 . 1 19 19 LEU H H 1 9.135628 . . . . . . . . 131 LEU H . 50283 1 28 . 1 . 1 19 19 LEU N N 15 128.4882 . . . . . . . . 131 LEU N . 50283 1 29 . 1 . 1 20 20 ILE H H 1 9.867892 . . . . . . . . 132 ILE H . 50283 1 30 . 1 . 1 20 20 ILE N N 15 132.3360 . . . . . . . . 132 ILE N . 50283 1 31 . 1 . 1 21 21 THR H H 1 9.066273 . . . . . . . . 133 THR H . 50283 1 32 . 1 . 1 21 21 THR N N 15 123.6484 . . . . . . . . 133 THR N . 50283 1 33 . 1 . 1 22 22 ILE H H 1 9.614432 . . . . . . . . 134 ILE H . 50283 1 34 . 1 . 1 22 22 ILE N N 15 130.0426 . . . . . . . . 134 ILE N . 50283 1 35 . 1 . 1 23 23 LEU H H 1 8.759531 . . . . . . . . 135 LEU H . 50283 1 36 . 1 . 1 23 23 LEU N N 15 126.9207 . . . . . . . . 135 LEU N . 50283 1 37 . 1 . 1 24 24 GLY H H 1 6.896656 . . . . . . . . 136 GLY H . 50283 1 38 . 1 . 1 24 24 GLY N N 15 108.4324 . . . . . . . . 136 GLY N . 50283 1 39 . 1 . 1 25 25 THR H H 1 8.905196 . . . . . . . . 137 THR H . 50283 1 40 . 1 . 1 25 25 THR N N 15 115.9080 . . . . . . . . 137 THR N . 50283 1 41 . 1 . 1 26 26 VAL H H 1 8.340022 . . . . . . . . 138 VAL H . 50283 1 42 . 1 . 1 26 26 VAL N N 15 128.2615 . . . . . . . . 138 VAL N . 50283 1 43 . 1 . 1 27 27 LYS H H 1 8.133993 . . . . . . . . 139 LYS H . 50283 1 44 . 1 . 1 27 27 LYS N N 15 128.4818 . . . . . . . . 139 LYS N . 50283 1 45 . 1 . 1 29 29 ASN H H 1 8.357748 . . . . . . . . 141 ASN H . 50283 1 46 . 1 . 1 29 29 ASN N N 15 115.6556 . . . . . . . . 141 ASN N . 50283 1 47 . 1 . 1 30 30 ALA H H 1 6.842893 . . . . . . . . 142 ALA H . 50283 1 48 . 1 . 1 30 30 ALA N N 15 119.4466 . . . . . . . . 142 ALA N . 50283 1 49 . 1 . 1 31 31 ASN H H 1 9.672342 . . . . . . . . 143 ASN H . 50283 1 50 . 1 . 1 31 31 ASN N N 15 116.6206 . . . . . . . . 143 ASN N . 50283 1 51 . 1 . 1 32 32 ARG H H 1 8.646884 . . . . . . . . 144 ARG H . 50283 1 52 . 1 . 1 32 32 ARG N N 15 117.1785 . . . . . . . . 144 ARG N . 50283 1 53 . 1 . 1 33 33 ILE H H 1 8.132092 . . . . . . . . 145 ILE H . 50283 1 54 . 1 . 1 33 33 ILE N N 15 119.7489 . . . . . . . . 145 ILE N . 50283 1 55 . 1 . 1 34 34 ALA H H 1 8.714284 . . . . . . . . 146 ALA H . 50283 1 56 . 1 . 1 34 34 ALA N N 15 126.4368 . . . . . . . . 146 ALA N . 50283 1 57 . 1 . 1 35 35 LEU H H 1 8.251546 . . . . . . . . 147 LEU H . 50283 1 58 . 1 . 1 35 35 LEU N N 15 120.8298 . . . . . . . . 147 LEU N . 50283 1 59 . 1 . 1 36 36 ASP H H 1 8.953907 . . . . . . . . 148 ASP H . 50283 1 60 . 1 . 1 36 36 ASP N N 15 120.5063 . . . . . . . . 148 ASP N . 50283 1 61 . 1 . 1 37 37 PHE H H 1 9.264164 . . . . . . . . 149 PHE H . 50283 1 62 . 1 . 1 37 37 PHE N N 15 125.3515 . . . . . . . . 149 PHE N . 50283 1 63 . 1 . 1 38 38 GLN H H 1 9.088387 . . . . . . . . 150 GLN H . 50283 1 64 . 1 . 1 38 38 GLN N N 15 127.2745 . . . . . . . . 150 GLN N . 50283 1 65 . 1 . 1 39 39 ARG H H 1 8.085408 . . . . . . . . 151 ARG H . 50283 1 66 . 1 . 1 39 39 ARG N N 15 125.4140 . . . . . . . . 151 ARG N . 50283 1 67 . 1 . 1 42 42 ASP H H 1 8.408367 . . . . . . . . 154 ASP H . 50283 1 68 . 1 . 1 42 42 ASP N N 15 119.9094 . . . . . . . . 154 ASP N . 50283 1 69 . 1 . 1 43 43 VAL H H 1 9.201696 . . . . . . . . 155 VAL H . 50283 1 70 . 1 . 1 43 43 VAL N N 15 120.9187 . . . . . . . . 155 VAL N . 50283 1 71 . 1 . 1 44 44 ALA H H 1 8.872639 . . . . . . . . 156 ALA H . 50283 1 72 . 1 . 1 44 44 ALA N N 15 127.9980 . . . . . . . . 156 ALA N . 50283 1 73 . 1 . 1 45 45 PHE H H 1 7.572588 . . . . . . . . 157 PHE H . 50283 1 74 . 1 . 1 45 45 PHE N N 15 118.8279 . . . . . . . . 157 PHE N . 50283 1 75 . 1 . 1 46 46 HIS H H 1 9.252151 . . . . . . . . 158 HIS H . 50283 1 76 . 1 . 1 46 46 HIS N N 15 133.3445 . . . . . . . . 158 HIS N . 50283 1 77 . 1 . 1 47 47 PHE H H 1 8.351408 . . . . . . . . 159 PHE H . 50283 1 78 . 1 . 1 47 47 PHE N N 15 127.2466 . . . . . . . . 159 PHE N . 50283 1 79 . 1 . 1 48 48 ASN H H 1 8.351128 . . . . . . . . 160 ASN H . 50283 1 80 . 1 . 1 48 48 ASN N N 15 122.7859 . . . . . . . . 160 ASN N . 50283 1 81 . 1 . 1 50 50 ARG H H 1 9.251062 . . . . . . . . 162 ARG H . 50283 1 82 . 1 . 1 50 50 ARG N N 15 125.5181 . . . . . . . . 162 ARG N . 50283 1 83 . 1 . 1 51 51 PHE H H 1 8.205220 . . . . . . . . 163 PHE H . 50283 1 84 . 1 . 1 51 51 PHE N N 15 118.6509 . . . . . . . . 163 PHE N . 50283 1 85 . 1 . 1 52 52 ASN H H 1 8.665717 . . . . . . . . 164 ASN H . 50283 1 86 . 1 . 1 52 52 ASN N N 15 117.5858 . . . . . . . . 164 ASN N . 50283 1 87 . 1 . 1 53 53 GLU H H 1 8.923554 . . . . . . . . 165 GLU H . 50283 1 88 . 1 . 1 53 53 GLU N N 15 125.5652 . . . . . . . . 165 GLU N . 50283 1 89 . 1 . 1 55 55 ASN H H 1 7.997867 . . . . . . . . 167 ASN H . 50283 1 90 . 1 . 1 55 55 ASN N N 15 108.0372 . . . . . . . . 167 ASN N . 50283 1 91 . 1 . 1 56 56 ARG H H 1 7.359840 . . . . . . . . 168 ARG H . 50283 1 92 . 1 . 1 56 56 ARG N N 15 117.2666 . . . . . . . . 168 ARG N . 50283 1 93 . 1 . 1 57 57 ARG H H 1 7.856012 . . . . . . . . 169 ARG H . 50283 1 94 . 1 . 1 57 57 ARG N N 15 118.8760 . . . . . . . . 169 ARG N . 50283 1 95 . 1 . 1 58 58 VAL H H 1 8.569866 . . . . . . . . 170 VAL H . 50283 1 96 . 1 . 1 58 58 VAL N N 15 121.8478 . . . . . . . . 170 VAL N . 50283 1 97 . 1 . 1 59 59 ILE H H 1 8.745497 . . . . . . . . 171 ILE H . 50283 1 98 . 1 . 1 59 59 ILE N N 15 124.7790 . . . . . . . . 171 ILE N . 50283 1 99 . 1 . 1 60 60 VAL H H 1 7.297407 . . . . . . . . 172 VAL H . 50283 1 100 . 1 . 1 60 60 VAL N N 15 127.8493 . . . . . . . . 172 VAL N . 50283 1 101 . 1 . 1 61 61 CYS H H 1 8.887610 . . . . . . . . 173 CYS H . 50283 1 102 . 1 . 1 61 61 CYS N N 15 123.9345 . . . . . . . . 173 CYS N . 50283 1 103 . 1 . 1 62 62 ASN H H 1 8.947369 . . . . . . . . 174 ASN H . 50283 1 104 . 1 . 1 62 62 ASN N N 15 119.2069 . . . . . . . . 174 ASN N . 50283 1 105 . 1 . 1 63 63 THR H H 1 10.01967 . . . . . . . . 175 THR H . 50283 1 106 . 1 . 1 63 63 THR N N 15 118.6809 . . . . . . . . 175 THR N . 50283 1 107 . 1 . 1 64 64 LYS H H 1 9.071410 . . . . . . . . 176 LYS H . 50283 1 108 . 1 . 1 64 64 LYS N N 15 130.6924 . . . . . . . . 176 LYS N . 50283 1 109 . 1 . 1 65 65 LEU H H 1 7.885405 . . . . . . . . 177 LEU H . 50283 1 110 . 1 . 1 65 65 LEU N N 15 126.1420 . . . . . . . . 177 LEU N . 50283 1 111 . 1 . 1 66 66 ASP H H 1 8.945503 . . . . . . . . 178 ASP H . 50283 1 112 . 1 . 1 66 66 ASP N N 15 125.9443 . . . . . . . . 178 ASP N . 50283 1 113 . 1 . 1 67 67 ASN H H 1 9.159589 . . . . . . . . 179 ASN H . 50283 1 114 . 1 . 1 67 67 ASN N N 15 108.4454 . . . . . . . . 179 ASN N . 50283 1 115 . 1 . 1 68 68 ASN H H 1 7.760246 . . . . . . . . 180 ASN H . 50283 1 116 . 1 . 1 68 68 ASN N N 15 117.7502 . . . . . . . . 180 ASN N . 50283 1 117 . 1 . 1 69 69 TRP H H 1 8.936656 . . . . . . . . 181 TRP H . 50283 1 118 . 1 . 1 69 69 TRP N N 15 126.8404 . . . . . . . . 181 TRP N . 50283 1 119 . 1 . 1 70 70 GLY H H 1 8.182912 . . . . . . . . 182 GLY H . 50283 1 120 . 1 . 1 70 70 GLY N N 15 110.3621 . . . . . . . . 182 GLY N . 50283 1 121 . 1 . 1 71 71 ARG H H 1 8.679743 . . . . . . . . 183 ARG H . 50283 1 122 . 1 . 1 71 71 ARG N N 15 125.0607 . . . . . . . . 183 ARG N . 50283 1 123 . 1 . 1 72 72 GLU H H 1 8.847685 . . . . . . . . 184 GLU H . 50283 1 124 . 1 . 1 72 72 GLU N N 15 125.1962 . . . . . . . . 184 GLU N . 50283 1 125 . 1 . 1 73 73 GLU H H 1 9.104232 . . . . . . . . 185 GLU H . 50283 1 126 . 1 . 1 73 73 GLU N N 15 122.1043 . . . . . . . . 185 GLU N . 50283 1 127 . 1 . 1 74 74 ARG H H 1 8.899797 . . . . . . . . 186 ARG H . 50283 1 128 . 1 . 1 74 74 ARG N N 15 124.7888 . . . . . . . . 186 ARG N . 50283 1 129 . 1 . 1 75 75 GLN H H 1 8.781481 . . . . . . . . 187 GLN H . 50283 1 130 . 1 . 1 75 75 GLN N N 15 121.7622 . . . . . . . . 187 GLN N . 50283 1 131 . 1 . 1 77 77 VAL H H 1 7.854613 . . . . . . . . 189 VAL H . 50283 1 132 . 1 . 1 77 77 VAL N N 15 125.6114 . . . . . . . . 189 VAL N . 50283 1 133 . 1 . 1 78 78 PHE H H 1 8.313435 . . . . . . . . 190 PHE H . 50283 1 134 . 1 . 1 78 78 PHE N N 15 125.5832 . . . . . . . . 190 PHE N . 50283 1 135 . 1 . 1 80 80 PHE H H 1 5.751178 . . . . . . . . 192 PHE H . 50283 1 136 . 1 . 1 80 80 PHE N N 15 113.8848 . . . . . . . . 192 PHE N . 50283 1 137 . 1 . 1 81 81 GLU H H 1 9.189688 . . . . . . . . 193 GLU H . 50283 1 138 . 1 . 1 81 81 GLU N N 15 119.9672 . . . . . . . . 193 GLU N . 50283 1 139 . 1 . 1 82 82 SER H H 1 9.024732 . . . . . . . . 194 SER H . 50283 1 140 . 1 . 1 82 82 SER N N 15 120.4891 . . . . . . . . 194 SER N . 50283 1 141 . 1 . 1 83 83 GLY H H 1 7.034119 . . . . . . . . 195 GLY H . 50283 1 142 . 1 . 1 83 83 GLY N N 15 112.5891 . . . . . . . . 195 GLY N . 50283 1 143 . 1 . 1 84 84 LYS H H 1 7.733374 . . . . . . . . 196 LYS H . 50283 1 144 . 1 . 1 84 84 LYS N N 15 118.1137 . . . . . . . . 196 LYS N . 50283 1 145 . 1 . 1 86 86 PHE H H 1 8.693202 . . . . . . . . 198 PHE H . 50283 1 146 . 1 . 1 86 86 PHE N N 15 116.3208 . . . . . . . . 198 PHE N . 50283 1 147 . 1 . 1 87 87 LYS H H 1 8.075898 . . . . . . . . 199 LYS H . 50283 1 148 . 1 . 1 87 87 LYS N N 15 121.6065 . . . . . . . . 199 LYS N . 50283 1 149 . 1 . 1 88 88 ILE H H 1 9.768265 . . . . . . . . 200 ILE H . 50283 1 150 . 1 . 1 88 88 ILE N N 15 127.3716 . . . . . . . . 200 ILE N . 50283 1 151 . 1 . 1 89 89 GLN H H 1 9.263164 . . . . . . . . 201 GLN H . 50283 1 152 . 1 . 1 89 89 GLN N N 15 125.1875 . . . . . . . . 201 GLN N . 50283 1 153 . 1 . 1 90 90 VAL H H 1 9.533564 . . . . . . . . 202 VAL H . 50283 1 154 . 1 . 1 90 90 VAL N N 15 124.0842 . . . . . . . . 202 VAL N . 50283 1 155 . 1 . 1 91 91 LEU H H 1 9.402512 . . . . . . . . 203 LEU H . 50283 1 156 . 1 . 1 91 91 LEU N N 15 130.4992 . . . . . . . . 203 LEU N . 50283 1 157 . 1 . 1 92 92 VAL H H 1 8.966164 . . . . . . . . 204 VAL H . 50283 1 158 . 1 . 1 92 92 VAL N N 15 127.4035 . . . . . . . . 204 VAL N . 50283 1 159 . 1 . 1 93 93 GLU H H 1 8.300499 . . . . . . . . 205 GLU H . 50283 1 160 . 1 . 1 93 93 GLU N N 15 128.2502 . . . . . . . . 205 GLU N . 50283 1 161 . 1 . 1 95 95 ASP H H 1 7.949297 . . . . . . . . 207 ASP H . 50283 1 162 . 1 . 1 95 95 ASP N N 15 107.0935 . . . . . . . . 207 ASP N . 50283 1 163 . 1 . 1 96 96 HIS H H 1 6.442309 . . . . . . . . 208 HIS H . 50283 1 164 . 1 . 1 96 96 HIS N N 15 116.1704 . . . . . . . . 208 HIS N . 50283 1 165 . 1 . 1 97 97 PHE H H 1 8.493338 . . . . . . . . 209 PHE H . 50283 1 166 . 1 . 1 97 97 PHE N N 15 114.6089 . . . . . . . . 209 PHE N . 50283 1 167 . 1 . 1 98 98 LYS H H 1 9.657872 . . . . . . . . 210 LYS H . 50283 1 168 . 1 . 1 98 98 LYS N N 15 123.5698 . . . . . . . . 210 LYS N . 50283 1 169 . 1 . 1 99 99 VAL H H 1 9.063460 . . . . . . . . 211 VAL H . 50283 1 170 . 1 . 1 99 99 VAL N N 15 123.3569 . . . . . . . . 211 VAL N . 50283 1 171 . 1 . 1 100 100 ALA H H 1 9.229257 . . . . . . . . 212 ALA H . 50283 1 172 . 1 . 1 100 100 ALA N N 15 130.4346 . . . . . . . . 212 ALA N . 50283 1 173 . 1 . 1 101 101 VAL H H 1 8.436335 . . . . . . . . 213 VAL H . 50283 1 174 . 1 . 1 101 101 VAL N N 15 121.0287 . . . . . . . . 213 VAL N . 50283 1 175 . 1 . 1 102 102 ASN H H 1 9.855972 . . . . . . . . 214 ASN H . 50283 1 176 . 1 . 1 102 102 ASN N N 15 127.4204 . . . . . . . . 214 ASN N . 50283 1 177 . 1 . 1 103 103 ASP H H 1 8.933136 . . . . . . . . 215 ASP H . 50283 1 178 . 1 . 1 103 103 ASP N N 15 107.7880 . . . . . . . . 215 ASP N . 50283 1 179 . 1 . 1 104 104 ALA H H 1 7.631555 . . . . . . . . 216 ALA H . 50283 1 180 . 1 . 1 104 104 ALA N N 15 121.6517 . . . . . . . . 216 ALA N . 50283 1 181 . 1 . 1 106 106 LEU H H 1 8.883370 . . . . . . . . 218 LEU H . 50283 1 182 . 1 . 1 106 106 LEU N N 15 127.9318 . . . . . . . . 218 LEU N . 50283 1 183 . 1 . 1 107 107 LEU H H 1 7.521457 . . . . . . . . 219 LEU H . 50283 1 184 . 1 . 1 107 107 LEU N N 15 110.0839 . . . . . . . . 219 LEU N . 50283 1 185 . 1 . 1 108 108 GLN H H 1 8.725882 . . . . . . . . 220 GLN H . 50283 1 186 . 1 . 1 108 108 GLN N N 15 119.0878 . . . . . . . . 220 GLN N . 50283 1 187 . 1 . 1 109 109 TYR H H 1 8.890291 . . . . . . . . 221 TYR H . 50283 1 188 . 1 . 1 109 109 TYR N N 15 125.5925 . . . . . . . . 221 TYR N . 50283 1 189 . 1 . 1 110 110 ASN H H 1 9.278335 . . . . . . . . 222 ASN H . 50283 1 190 . 1 . 1 110 110 ASN N N 15 129.8011 . . . . . . . . 222 ASN N . 50283 1 191 . 1 . 1 111 111 HIS H H 1 7.117794 . . . . . . . . 223 HIS H . 50283 1 192 . 1 . 1 111 111 HIS N N 15 117.2075 . . . . . . . . 223 HIS N . 50283 1 193 . 1 . 1 112 112 ARG H H 1 9.436021 . . . . . . . . 224 ARG H . 50283 1 194 . 1 . 1 112 112 ARG N N 15 125.4071 . . . . . . . . 224 ARG N . 50283 1 195 . 1 . 1 113 113 VAL H H 1 8.320661 . . . . . . . . 225 VAL H . 50283 1 196 . 1 . 1 113 113 VAL N N 15 120.5308 . . . . . . . . 225 VAL N . 50283 1 197 . 1 . 1 115 115 LYS H H 1 7.049996 . . . . . . . . 227 LYS H . 50283 1 198 . 1 . 1 115 115 LYS N N 15 120.7195 . . . . . . . . 227 LYS N . 50283 1 199 . 1 . 1 116 116 LEU H H 1 7.596728 . . . . . . . . 228 LEU H . 50283 1 200 . 1 . 1 116 116 LEU N N 15 122.8666 . . . . . . . . 228 LEU N . 50283 1 201 . 1 . 1 117 117 ASN H H 1 8.348247 . . . . . . . . 229 ASN H . 50283 1 202 . 1 . 1 117 117 ASN N N 15 112.8399 . . . . . . . . 229 ASN N . 50283 1 203 . 1 . 1 118 118 GLU H H 1 7.363735 . . . . . . . . 230 GLU H . 50283 1 204 . 1 . 1 118 118 GLU N N 15 116.3923 . . . . . . . . 230 GLU N . 50283 1 205 . 1 . 1 119 119 ILE H H 1 7.656382 . . . . . . . . 231 ILE H . 50283 1 206 . 1 . 1 119 119 ILE N N 15 122.1931 . . . . . . . . 231 ILE N . 50283 1 207 . 1 . 1 120 120 SER H H 1 7.656860 . . . . . . . . 232 SER H . 50283 1 208 . 1 . 1 120 120 SER N N 15 116.1748 . . . . . . . . 232 SER N . 50283 1 209 . 1 . 1 121 121 LYS H H 1 7.823141 . . . . . . . . 233 LYS H . 50283 1 210 . 1 . 1 121 121 LYS N N 15 120.9149 . . . . . . . . 233 LYS N . 50283 1 211 . 1 . 1 122 122 LEU H H 1 8.554547 . . . . . . . . 234 LEU H . 50283 1 212 . 1 . 1 122 122 LEU N N 15 124.5334 . . . . . . . . 234 LEU N . 50283 1 213 . 1 . 1 123 123 GLY H H 1 9.301619 . . . . . . . . 235 GLY H . 50283 1 214 . 1 . 1 123 123 GLY N N 15 114.4329 . . . . . . . . 235 GLY N . 50283 1 215 . 1 . 1 124 124 ILE H H 1 9.156308 . . . . . . . . 236 ILE H . 50283 1 216 . 1 . 1 124 124 ILE N N 15 126.4686 . . . . . . . . 236 ILE N . 50283 1 217 . 1 . 1 125 125 SER H H 1 9.166786 . . . . . . . . 237 SER H . 50283 1 218 . 1 . 1 125 125 SER N N 15 119.9517 . . . . . . . . 237 SER N . 50283 1 219 . 1 . 1 126 126 GLY H H 1 9.023146 . . . . . . . . 238 GLY H . 50283 1 220 . 1 . 1 126 126 GLY N N 15 106.4531 . . . . . . . . 238 GLY N . 50283 1 221 . 1 . 1 127 127 ASP H H 1 8.709250 . . . . . . . . 239 ASP H . 50283 1 222 . 1 . 1 127 127 ASP N N 15 122.3486 . . . . . . . . 239 ASP N . 50283 1 223 . 1 . 1 128 128 ILE H H 1 7.962929 . . . . . . . . 240 ILE H . 50283 1 224 . 1 . 1 128 128 ILE N N 15 112.4889 . . . . . . . . 240 ILE N . 50283 1 225 . 1 . 1 129 129 ASP H H 1 8.858115 . . . . . . . . 241 ASP H . 50283 1 226 . 1 . 1 129 129 ASP N N 15 121.1119 . . . . . . . . 241 ASP N . 50283 1 227 . 1 . 1 130 130 LEU H H 1 9.231255 . . . . . . . . 242 LEU H . 50283 1 228 . 1 . 1 130 130 LEU N N 15 126.3878 . . . . . . . . 242 LEU N . 50283 1 229 . 1 . 1 131 131 THR H H 1 8.984450 . . . . . . . . 243 THR H . 50283 1 230 . 1 . 1 131 131 THR N N 15 121.3257 . . . . . . . . 243 THR N . 50283 1 231 . 1 . 1 132 132 SER H H 1 7.739711 . . . . . . . . 244 SER H . 50283 1 232 . 1 . 1 132 132 SER N N 15 111.9680 . . . . . . . . 244 SER N . 50283 1 233 . 1 . 1 133 133 ALA H H 1 8.268457 . . . . . . . . 245 ALA H . 50283 1 234 . 1 . 1 133 133 ALA N N 15 125.8765 . . . . . . . . 245 ALA N . 50283 1 235 . 1 . 1 134 134 SER H H 1 8.537204 . . . . . . . . 246 SER H . 50283 1 236 . 1 . 1 134 134 SER N N 15 115.2226 . . . . . . . . 246 SER N . 50283 1 237 . 1 . 1 135 135 TYR H H 1 8.323666 . . . . . . . . 247 TYR H . 50283 1 238 . 1 . 1 135 135 TYR N N 15 115.1978 . . . . . . . . 247 TYR N . 50283 1 239 . 1 . 1 136 136 THR H H 1 8.845192 . . . . . . . . 248 THR H . 50283 1 240 . 1 . 1 136 136 THR N N 15 115.1348 . . . . . . . . 248 THR N . 50283 1 241 . 1 . 1 137 137 MET H H 1 8.081929 . . . . . . . . 249 MET H . 50283 1 242 . 1 . 1 137 137 MET N N 15 120.7794 . . . . . . . . 249 MET N . 50283 1 243 . 1 . 1 138 138 ILE H H 1 8.568969 . . . . . . . . 250 ILE H . 50283 1 244 . 1 . 1 138 138 ILE N N 15 125.1898 . . . . . . . . 250 ILE N . 50283 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 50283 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'M-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 1 '2D 1H-15N HSQC' . . . 50283 2 12 '2D 1H-13C HSQC aliphatic' . . . 50283 2 13 '3D HNCACB' . . . 50283 2 14 '3D CBCA(CO)NH' . . . 50283 2 15 '3D HCCH-TOCSY' . . . 50283 2 24 '3D CCH-TOCSY' . . . 50283 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 . . 50283 2 3 $software_3 . . 50283 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 HD11 H 1 0.2294766 . . . . . . . . 114 LEU HD1 . 50283 2 2 . 1 . 1 2 2 LEU HD12 H 1 0.2294766 . . . . . . . . 114 LEU HD1 . 50283 2 3 . 1 . 1 2 2 LEU HD13 H 1 0.2294766 . . . . . . . . 114 LEU HD1 . 50283 2 4 . 1 . 1 2 2 LEU HD21 H 1 0.6965514 . . . . . . . . 114 LEU HD2 . 50283 2 5 . 1 . 1 2 2 LEU HD22 H 1 0.6965514 . . . . . . . . 114 LEU HD2 . 50283 2 6 . 1 . 1 2 2 LEU HD23 H 1 0.6965514 . . . . . . . . 114 LEU HD2 . 50283 2 7 . 1 . 1 2 2 LEU CD1 C 13 23.7178100 . . . . . . . . 114 LEU CD1 . 50283 2 8 . 1 . 1 2 2 LEU CD2 C 13 21.9914900 . . . . . . . . 114 LEU CD2 . 50283 2 9 . 1 . 1 3 3 ILE HG21 H 1 0.9439086 . . . . . . . . 115 ILE HG2 . 50283 2 10 . 1 . 1 3 3 ILE HG22 H 1 0.9439086 . . . . . . . . 115 ILE HG2 . 50283 2 11 . 1 . 1 3 3 ILE HG23 H 1 0.9439086 . . . . . . . . 115 ILE HG2 . 50283 2 12 . 1 . 1 3 3 ILE HD11 H 1 0.9119507 . . . . . . . . 115 ILE HD1 . 50283 2 13 . 1 . 1 3 3 ILE HD12 H 1 0.9119507 . . . . . . . . 115 ILE HD1 . 50283 2 14 . 1 . 1 3 3 ILE HD13 H 1 0.9119507 . . . . . . . . 115 ILE HD1 . 50283 2 15 . 1 . 1 3 3 ILE CG2 C 13 17.3005600 . . . . . . . . 115 ILE CG2 . 50283 2 16 . 1 . 1 3 3 ILE CD1 C 13 12.2881400 . . . . . . . . 115 ILE CD1 . 50283 2 17 . 1 . 1 4 4 VAL HG11 H 1 1.0831720 . . . . . . . . 116 VAL HG1 . 50283 2 18 . 1 . 1 4 4 VAL HG12 H 1 1.0831720 . . . . . . . . 116 VAL HG1 . 50283 2 19 . 1 . 1 4 4 VAL HG13 H 1 1.0831720 . . . . . . . . 116 VAL HG1 . 50283 2 20 . 1 . 1 4 4 VAL HG21 H 1 1.1639240 . . . . . . . . 116 VAL HG2 . 50283 2 21 . 1 . 1 4 4 VAL HG22 H 1 1.1639240 . . . . . . . . 116 VAL HG2 . 50283 2 22 . 1 . 1 4 4 VAL HG23 H 1 1.1639240 . . . . . . . . 116 VAL HG2 . 50283 2 23 . 1 . 1 4 4 VAL CG1 C 13 21.6527100 . . . . . . . . 116 VAL CG1 . 50283 2 24 . 1 . 1 4 4 VAL CG2 C 13 21.3711900 . . . . . . . . 116 VAL CG2 . 50283 2 25 . 1 . 1 8 8 LEU HD11 H 1 0.8393768 . . . . . . . . 120 LEU HD1 . 50283 2 26 . 1 . 1 8 8 LEU HD12 H 1 0.8393768 . . . . . . . . 120 LEU HD1 . 50283 2 27 . 1 . 1 8 8 LEU HD13 H 1 0.8393768 . . . . . . . . 120 LEU HD1 . 50283 2 28 . 1 . 1 8 8 LEU HD21 H 1 1.1852820 . . . . . . . . 120 LEU HD2 . 50283 2 29 . 1 . 1 8 8 LEU HD22 H 1 1.1852820 . . . . . . . . 120 LEU HD2 . 50283 2 30 . 1 . 1 8 8 LEU HD23 H 1 1.1852820 . . . . . . . . 120 LEU HD2 . 50283 2 31 . 1 . 1 8 8 LEU CD1 C 13 26.4736800 . . . . . . . . 120 LEU CD1 . 50283 2 32 . 1 . 1 8 8 LEU CD2 C 13 24.0574100 . . . . . . . . 120 LEU CD2 . 50283 2 33 . 1 . 1 10 10 LEU HD11 H 1 0.5011606 . . . . . . . . 122 LEU HD1 . 50283 2 34 . 1 . 1 10 10 LEU HD12 H 1 0.5011606 . . . . . . . . 122 LEU HD1 . 50283 2 35 . 1 . 1 10 10 LEU HD13 H 1 0.5011606 . . . . . . . . 122 LEU HD1 . 50283 2 36 . 1 . 1 10 10 LEU HD21 H 1 0.6961561 . . . . . . . . 122 LEU HD2 . 50283 2 37 . 1 . 1 10 10 LEU HD22 H 1 0.6961561 . . . . . . . . 122 LEU HD2 . 50283 2 38 . 1 . 1 10 10 LEU HD23 H 1 0.6961561 . . . . . . . . 122 LEU HD2 . 50283 2 39 . 1 . 1 10 10 LEU CD1 C 13 23.1649900 . . . . . . . . 122 LEU CD1 . 50283 2 40 . 1 . 1 10 10 LEU CD2 C 13 26.1145000 . . . . . . . . 122 LEU CD2 . 50283 2 41 . 1 . 1 14 14 VAL HG11 H 1 0.9791759 . . . . . . . . 126 VAL HG1 . 50283 2 42 . 1 . 1 14 14 VAL HG12 H 1 0.9791759 . . . . . . . . 126 VAL HG1 . 50283 2 43 . 1 . 1 14 14 VAL HG13 H 1 0.9791759 . . . . . . . . 126 VAL HG1 . 50283 2 44 . 1 . 1 14 14 VAL HG21 H 1 0.9918865 . . . . . . . . 126 VAL HG2 . 50283 2 45 . 1 . 1 14 14 VAL HG22 H 1 0.9918865 . . . . . . . . 126 VAL HG2 . 50283 2 46 . 1 . 1 14 14 VAL HG23 H 1 0.9918865 . . . . . . . . 126 VAL HG2 . 50283 2 47 . 1 . 1 14 14 VAL CG1 C 13 22.1413500 . . . . . . . . 126 VAL CG1 . 50283 2 48 . 1 . 1 14 14 VAL CG2 C 13 23.5181700 . . . . . . . . 126 VAL CG2 . 50283 2 49 . 1 . 1 15 15 VAL HG11 H 1 0.7910982 . . . . . . . . 127 VAL HG1 . 50283 2 50 . 1 . 1 15 15 VAL HG12 H 1 0.7910982 . . . . . . . . 127 VAL HG1 . 50283 2 51 . 1 . 1 15 15 VAL HG13 H 1 0.7910982 . . . . . . . . 127 VAL HG1 . 50283 2 52 . 1 . 1 15 15 VAL HG21 H 1 0.8748535 . . . . . . . . 127 VAL HG2 . 50283 2 53 . 1 . 1 15 15 VAL HG22 H 1 0.8748535 . . . . . . . . 127 VAL HG2 . 50283 2 54 . 1 . 1 15 15 VAL HG23 H 1 0.8748535 . . . . . . . . 127 VAL HG2 . 50283 2 55 . 1 . 1 15 15 VAL CG1 C 13 19.5037200 . . . . . . . . 127 VAL CG1 . 50283 2 56 . 1 . 1 15 15 VAL CG2 C 13 21.0821100 . . . . . . . . 127 VAL CG2 . 50283 2 57 . 1 . 1 18 18 MET HE1 H 1 1.7407580 . . . . . . . . 130 MET HE . 50283 2 58 . 1 . 1 18 18 MET HE2 H 1 1.7407580 . . . . . . . . 130 MET HE . 50283 2 59 . 1 . 1 18 18 MET HE3 H 1 1.7407580 . . . . . . . . 130 MET HE . 50283 2 60 . 1 . 1 18 18 MET CE C 13 17.3532900 . . . . . . . . 130 MET CE . 50283 2 61 . 1 . 1 19 19 LEU HD11 H 1 0.7829450 . . . . . . . . 131 LEU HD1 . 50283 2 62 . 1 . 1 19 19 LEU HD12 H 1 0.7829450 . . . . . . . . 131 LEU HD1 . 50283 2 63 . 1 . 1 19 19 LEU HD13 H 1 0.7829450 . . . . . . . . 131 LEU HD1 . 50283 2 64 . 1 . 1 19 19 LEU HD21 H 1 0.8162248 . . . . . . . . 131 LEU HD2 . 50283 2 65 . 1 . 1 19 19 LEU HD22 H 1 0.8162248 . . . . . . . . 131 LEU HD2 . 50283 2 66 . 1 . 1 19 19 LEU HD23 H 1 0.8162248 . . . . . . . . 131 LEU HD2 . 50283 2 67 . 1 . 1 19 19 LEU CD1 C 13 25.9089200 . . . . . . . . 131 LEU CD1 . 50283 2 68 . 1 . 1 19 19 LEU CD2 C 13 23.7588700 . . . . . . . . 131 LEU CD2 . 50283 2 69 . 1 . 1 20 20 ILE HG21 H 1 0.8879150 . . . . . . . . 132 ILE HG2 . 50283 2 70 . 1 . 1 20 20 ILE HG22 H 1 0.8879150 . . . . . . . . 132 ILE HG2 . 50283 2 71 . 1 . 1 20 20 ILE HG23 H 1 0.8879150 . . . . . . . . 132 ILE HG2 . 50283 2 72 . 1 . 1 20 20 ILE HD11 H 1 1.1594370 . . . . . . . . 132 ILE HD1 . 50283 2 73 . 1 . 1 20 20 ILE HD12 H 1 1.1594370 . . . . . . . . 132 ILE HD1 . 50283 2 74 . 1 . 1 20 20 ILE HD13 H 1 1.1594370 . . . . . . . . 132 ILE HD1 . 50283 2 75 . 1 . 1 20 20 ILE CG2 C 13 17.7598500 . . . . . . . . 132 ILE CG2 . 50283 2 76 . 1 . 1 20 20 ILE CD1 C 13 15.1877100 . . . . . . . . 132 ILE CD1 . 50283 2 77 . 1 . 1 21 21 THR HG21 H 1 1.0707720 . . . . . . . . 133 THR HG2 . 50283 2 78 . 1 . 1 21 21 THR HG22 H 1 1.0707720 . . . . . . . . 133 THR HG2 . 50283 2 79 . 1 . 1 21 21 THR HG23 H 1 1.0707720 . . . . . . . . 133 THR HG2 . 50283 2 80 . 1 . 1 21 21 THR CG2 C 13 21.0462300 . . . . . . . . 133 THR CG2 . 50283 2 81 . 1 . 1 22 22 ILE HG21 H 1 0.9695021 . . . . . . . . 134 ILE HG2 . 50283 2 82 . 1 . 1 22 22 ILE HG22 H 1 0.9695021 . . . . . . . . 134 ILE HG2 . 50283 2 83 . 1 . 1 22 22 ILE HG23 H 1 0.9695021 . . . . . . . . 134 ILE HG2 . 50283 2 84 . 1 . 1 22 22 ILE HD11 H 1 0.7799303 . . . . . . . . 134 ILE HD1 . 50283 2 85 . 1 . 1 22 22 ILE HD12 H 1 0.7799303 . . . . . . . . 134 ILE HD1 . 50283 2 86 . 1 . 1 22 22 ILE HD13 H 1 0.7799303 . . . . . . . . 134 ILE HD1 . 50283 2 87 . 1 . 1 22 22 ILE CG2 C 13 18.4550800 . . . . . . . . 134 ILE CG2 . 50283 2 88 . 1 . 1 22 22 ILE CD1 C 13 14.4022500 . . . . . . . . 134 ILE CD1 . 50283 2 89 . 1 . 1 23 23 LEU HD11 H 1 0.7916446 . . . . . . . . 135 LEU HD1 . 50283 2 90 . 1 . 1 23 23 LEU HD12 H 1 0.7916446 . . . . . . . . 135 LEU HD1 . 50283 2 91 . 1 . 1 23 23 LEU HD13 H 1 0.7916446 . . . . . . . . 135 LEU HD1 . 50283 2 92 . 1 . 1 23 23 LEU HD21 H 1 0.8653741 . . . . . . . . 135 LEU HD2 . 50283 2 93 . 1 . 1 23 23 LEU HD22 H 1 0.8653741 . . . . . . . . 135 LEU HD2 . 50283 2 94 . 1 . 1 23 23 LEU HD23 H 1 0.8653741 . . . . . . . . 135 LEU HD2 . 50283 2 95 . 1 . 1 23 23 LEU CD1 C 13 24.7675100 . . . . . . . . 135 LEU CD1 . 50283 2 96 . 1 . 1 23 23 LEU CD2 C 13 23.7674000 . . . . . . . . 135 LEU CD2 . 50283 2 97 . 1 . 1 25 25 THR HG21 H 1 0.9520733 . . . . . . . . 137 THR HG2 . 50283 2 98 . 1 . 1 25 25 THR HG22 H 1 0.9520733 . . . . . . . . 137 THR HG2 . 50283 2 99 . 1 . 1 25 25 THR HG23 H 1 0.9520733 . . . . . . . . 137 THR HG2 . 50283 2 100 . 1 . 1 25 25 THR CG2 C 13 21.3129600 . . . . . . . . 137 THR CG2 . 50283 2 101 . 1 . 1 26 26 VAL HG11 H 1 1.0396720 . . . . . . . . 138 VAL HG1 . 50283 2 102 . 1 . 1 26 26 VAL HG12 H 1 1.0396720 . . . . . . . . 138 VAL HG1 . 50283 2 103 . 1 . 1 26 26 VAL HG13 H 1 1.0396720 . . . . . . . . 138 VAL HG1 . 50283 2 104 . 1 . 1 26 26 VAL HG21 H 1 1.2640800 . . . . . . . . 138 VAL HG2 . 50283 2 105 . 1 . 1 26 26 VAL HG22 H 1 1.2640800 . . . . . . . . 138 VAL HG2 . 50283 2 106 . 1 . 1 26 26 VAL HG23 H 1 1.2640800 . . . . . . . . 138 VAL HG2 . 50283 2 107 . 1 . 1 26 26 VAL CG1 C 13 23.8817300 . . . . . . . . 138 VAL CG1 . 50283 2 108 . 1 . 1 26 26 VAL CG2 C 13 24.2197500 . . . . . . . . 138 VAL CG2 . 50283 2 109 . 1 . 1 30 30 ALA HB1 H 1 0.5688312 . . . . . . . . 142 ALA HB . 50283 2 110 . 1 . 1 30 30 ALA HB2 H 1 0.5688312 . . . . . . . . 142 ALA HB . 50283 2 111 . 1 . 1 30 30 ALA HB3 H 1 0.5688312 . . . . . . . . 142 ALA HB . 50283 2 112 . 1 . 1 30 30 ALA CB C 13 19.9972500 . . . . . . . . 142 ALA CB . 50283 2 113 . 1 . 1 33 33 ILE HG21 H 1 0.5373672 . . . . . . . . 145 ILE HG2 . 50283 2 114 . 1 . 1 33 33 ILE HG22 H 1 0.5373672 . . . . . . . . 145 ILE HG2 . 50283 2 115 . 1 . 1 33 33 ILE HG23 H 1 0.5373672 . . . . . . . . 145 ILE HG2 . 50283 2 116 . 1 . 1 33 33 ILE HD11 H 1 -0.0460345 . . . . . . . . 145 ILE HD1 . 50283 2 117 . 1 . 1 33 33 ILE HD12 H 1 -0.0460345 . . . . . . . . 145 ILE HD1 . 50283 2 118 . 1 . 1 33 33 ILE HD13 H 1 -0.0460345 . . . . . . . . 145 ILE HD1 . 50283 2 119 . 1 . 1 33 33 ILE CG2 C 13 15.1278000 . . . . . . . . 145 ILE CG2 . 50283 2 120 . 1 . 1 33 33 ILE CD1 C 13 13.3110600 . . . . . . . . 145 ILE CD1 . 50283 2 121 . 1 . 1 34 34 ALA HB1 H 1 0.6558717 . . . . . . . . 146 ALA HB . 50283 2 122 . 1 . 1 34 34 ALA HB2 H 1 0.6558717 . . . . . . . . 146 ALA HB . 50283 2 123 . 1 . 1 34 34 ALA HB3 H 1 0.6558717 . . . . . . . . 146 ALA HB . 50283 2 124 . 1 . 1 34 34 ALA CB C 13 21.4631800 . . . . . . . . 146 ALA CB . 50283 2 125 . 1 . 1 35 35 LEU HD11 H 1 0.6166753 . . . . . . . . 147 LEU HD1 . 50283 2 126 . 1 . 1 35 35 LEU HD12 H 1 0.6166753 . . . . . . . . 147 LEU HD1 . 50283 2 127 . 1 . 1 35 35 LEU HD13 H 1 0.6166753 . . . . . . . . 147 LEU HD1 . 50283 2 128 . 1 . 1 35 35 LEU HD21 H 1 0.6968152 . . . . . . . . 147 LEU HD2 . 50283 2 129 . 1 . 1 35 35 LEU HD22 H 1 0.6968152 . . . . . . . . 147 LEU HD2 . 50283 2 130 . 1 . 1 35 35 LEU HD23 H 1 0.6968152 . . . . . . . . 147 LEU HD2 . 50283 2 131 . 1 . 1 35 35 LEU CD1 C 13 23.6860400 . . . . . . . . 147 LEU CD1 . 50283 2 132 . 1 . 1 35 35 LEU CD2 C 13 24.9980600 . . . . . . . . 147 LEU CD2 . 50283 2 133 . 1 . 1 43 43 VAL HG11 H 1 0.7097891 . . . . . . . . 155 VAL HG1 . 50283 2 134 . 1 . 1 43 43 VAL HG12 H 1 0.7097891 . . . . . . . . 155 VAL HG1 . 50283 2 135 . 1 . 1 43 43 VAL HG13 H 1 0.7097891 . . . . . . . . 155 VAL HG1 . 50283 2 136 . 1 . 1 43 43 VAL HG21 H 1 1.1119490 . . . . . . . . 155 VAL HG2 . 50283 2 137 . 1 . 1 43 43 VAL HG22 H 1 1.1119490 . . . . . . . . 155 VAL HG2 . 50283 2 138 . 1 . 1 43 43 VAL HG23 H 1 1.1119490 . . . . . . . . 155 VAL HG2 . 50283 2 139 . 1 . 1 43 43 VAL CG1 C 13 19.8137900 . . . . . . . . 155 VAL CG1 . 50283 2 140 . 1 . 1 43 43 VAL CG2 C 13 22.3837900 . . . . . . . . 155 VAL CG2 . 50283 2 141 . 1 . 1 44 44 ALA HB1 H 1 1.5180680 . . . . . . . . 156 ALA HB . 50283 2 142 . 1 . 1 44 44 ALA HB2 H 1 1.5180680 . . . . . . . . 156 ALA HB . 50283 2 143 . 1 . 1 44 44 ALA HB3 H 1 1.5180680 . . . . . . . . 156 ALA HB . 50283 2 144 . 1 . 1 44 44 ALA CB C 13 19.1196500 . . . . . . . . 156 ALA CB . 50283 2 145 . 1 . 1 58 58 VAL HG11 H 1 0.7034513 . . . . . . . . 170 VAL HG1 . 50283 2 146 . 1 . 1 58 58 VAL HG12 H 1 0.7034513 . . . . . . . . 170 VAL HG1 . 50283 2 147 . 1 . 1 58 58 VAL HG13 H 1 0.7034513 . . . . . . . . 170 VAL HG1 . 50283 2 148 . 1 . 1 58 58 VAL HG21 H 1 0.8443906 . . . . . . . . 170 VAL HG2 . 50283 2 149 . 1 . 1 58 58 VAL HG22 H 1 0.8443906 . . . . . . . . 170 VAL HG2 . 50283 2 150 . 1 . 1 58 58 VAL HG23 H 1 0.8443906 . . . . . . . . 170 VAL HG2 . 50283 2 151 . 1 . 1 58 58 VAL CG1 C 13 18.9671400 . . . . . . . . 170 VAL CG1 . 50283 2 152 . 1 . 1 58 58 VAL CG2 C 13 20.8116100 . . . . . . . . 170 VAL CG2 . 50283 2 153 . 1 . 1 59 59 ILE HG21 H 1 0.1045916 . . . . . . . . 171 ILE HG2 . 50283 2 154 . 1 . 1 59 59 ILE HG22 H 1 0.1045916 . . . . . . . . 171 ILE HG2 . 50283 2 155 . 1 . 1 59 59 ILE HG23 H 1 0.1045916 . . . . . . . . 171 ILE HG2 . 50283 2 156 . 1 . 1 59 59 ILE HD11 H 1 0.7928063 . . . . . . . . 171 ILE HD1 . 50283 2 157 . 1 . 1 59 59 ILE HD12 H 1 0.7928063 . . . . . . . . 171 ILE HD1 . 50283 2 158 . 1 . 1 59 59 ILE HD13 H 1 0.7928063 . . . . . . . . 171 ILE HD1 . 50283 2 159 . 1 . 1 59 59 ILE CG2 C 13 17.4194700 . . . . . . . . 171 ILE CG2 . 50283 2 160 . 1 . 1 59 59 ILE CD1 C 13 14.7698200 . . . . . . . . 171 ILE CD1 . 50283 2 161 . 1 . 1 60 60 VAL HG11 H 1 0.7124552 . . . . . . . . 172 VAL HG1 . 50283 2 162 . 1 . 1 60 60 VAL HG12 H 1 0.7124552 . . . . . . . . 172 VAL HG1 . 50283 2 163 . 1 . 1 60 60 VAL HG13 H 1 0.7124552 . . . . . . . . 172 VAL HG1 . 50283 2 164 . 1 . 1 60 60 VAL HG21 H 1 0.8029555 . . . . . . . . 172 VAL HG2 . 50283 2 165 . 1 . 1 60 60 VAL HG22 H 1 0.8029555 . . . . . . . . 172 VAL HG2 . 50283 2 166 . 1 . 1 60 60 VAL HG23 H 1 0.8029555 . . . . . . . . 172 VAL HG2 . 50283 2 167 . 1 . 1 60 60 VAL CG1 C 13 20.9911200 . . . . . . . . 172 VAL CG1 . 50283 2 168 . 1 . 1 60 60 VAL CG2 C 13 21.4770400 . . . . . . . . 172 VAL CG2 . 50283 2 169 . 1 . 1 63 63 THR HG21 H 1 1.4404620 . . . . . . . . 175 THR HG2 . 50283 2 170 . 1 . 1 63 63 THR HG22 H 1 1.4404620 . . . . . . . . 175 THR HG2 . 50283 2 171 . 1 . 1 63 63 THR HG23 H 1 1.4404620 . . . . . . . . 175 THR HG2 . 50283 2 172 . 1 . 1 63 63 THR CG2 C 13 21.1534100 . . . . . . . . 175 THR CG2 . 50283 2 173 . 1 . 1 65 65 LEU HD11 H 1 0.6842209 . . . . . . . . 177 LEU HD1 . 50283 2 174 . 1 . 1 65 65 LEU HD12 H 1 0.6842209 . . . . . . . . 177 LEU HD1 . 50283 2 175 . 1 . 1 65 65 LEU HD13 H 1 0.6842209 . . . . . . . . 177 LEU HD1 . 50283 2 176 . 1 . 1 65 65 LEU HD21 H 1 0.7801568 . . . . . . . . 177 LEU HD2 . 50283 2 177 . 1 . 1 65 65 LEU HD22 H 1 0.7801568 . . . . . . . . 177 LEU HD2 . 50283 2 178 . 1 . 1 65 65 LEU HD23 H 1 0.7801568 . . . . . . . . 177 LEU HD2 . 50283 2 179 . 1 . 1 65 65 LEU CD1 C 13 22.8390400 . . . . . . . . 177 LEU CD1 . 50283 2 180 . 1 . 1 65 65 LEU CD2 C 13 24.6780500 . . . . . . . . 177 LEU CD2 . 50283 2 181 . 1 . 1 77 77 VAL HG11 H 1 0.7947489 . . . . . . . . 189 VAL HG1 . 50283 2 182 . 1 . 1 77 77 VAL HG12 H 1 0.7947489 . . . . . . . . 189 VAL HG1 . 50283 2 183 . 1 . 1 77 77 VAL HG13 H 1 0.7947489 . . . . . . . . 189 VAL HG1 . 50283 2 184 . 1 . 1 77 77 VAL HG21 H 1 0.9911709 . . . . . . . . 189 VAL HG2 . 50283 2 185 . 1 . 1 77 77 VAL HG22 H 1 0.9911709 . . . . . . . . 189 VAL HG2 . 50283 2 186 . 1 . 1 77 77 VAL HG23 H 1 0.9911709 . . . . . . . . 189 VAL HG2 . 50283 2 187 . 1 . 1 77 77 VAL CG1 C 13 20.8453000 . . . . . . . . 189 VAL CG1 . 50283 2 188 . 1 . 1 77 77 VAL CG2 C 13 21.1174600 . . . . . . . . 189 VAL CG2 . 50283 2 189 . 1 . 1 88 88 ILE HG21 H 1 0.6097631 . . . . . . . . 200 ILE HG2 . 50283 2 190 . 1 . 1 88 88 ILE HG22 H 1 0.6097631 . . . . . . . . 200 ILE HG2 . 50283 2 191 . 1 . 1 88 88 ILE HG23 H 1 0.6097631 . . . . . . . . 200 ILE HG2 . 50283 2 192 . 1 . 1 88 88 ILE HD11 H 1 0.6870033 . . . . . . . . 200 ILE HD1 . 50283 2 193 . 1 . 1 88 88 ILE HD12 H 1 0.6870033 . . . . . . . . 200 ILE HD1 . 50283 2 194 . 1 . 1 88 88 ILE HD13 H 1 0.6870033 . . . . . . . . 200 ILE HD1 . 50283 2 195 . 1 . 1 88 88 ILE CG2 C 13 17.0667600 . . . . . . . . 200 ILE CG2 . 50283 2 196 . 1 . 1 88 88 ILE CD1 C 13 13.9092700 . . . . . . . . 200 ILE CD1 . 50283 2 197 . 1 . 1 90 90 VAL HG11 H 1 0.8024028 . . . . . . . . 202 VAL HG1 . 50283 2 198 . 1 . 1 90 90 VAL HG12 H 1 0.8024028 . . . . . . . . 202 VAL HG1 . 50283 2 199 . 1 . 1 90 90 VAL HG13 H 1 0.8024028 . . . . . . . . 202 VAL HG1 . 50283 2 200 . 1 . 1 90 90 VAL HG21 H 1 1.0361890 . . . . . . . . 202 VAL HG2 . 50283 2 201 . 1 . 1 90 90 VAL HG22 H 1 1.0361890 . . . . . . . . 202 VAL HG2 . 50283 2 202 . 1 . 1 90 90 VAL HG23 H 1 1.0361890 . . . . . . . . 202 VAL HG2 . 50283 2 203 . 1 . 1 90 90 VAL CG1 C 13 19.6028100 . . . . . . . . 202 VAL CG1 . 50283 2 204 . 1 . 1 90 90 VAL CG2 C 13 21.6457300 . . . . . . . . 202 VAL CG2 . 50283 2 205 . 1 . 1 91 91 LEU HD11 H 1 0.8415296 . . . . . . . . 203 LEU HD1 . 50283 2 206 . 1 . 1 91 91 LEU HD12 H 1 0.8415296 . . . . . . . . 203 LEU HD1 . 50283 2 207 . 1 . 1 91 91 LEU HD13 H 1 0.8415296 . . . . . . . . 203 LEU HD1 . 50283 2 208 . 1 . 1 91 91 LEU HD21 H 1 0.8562560 . . . . . . . . 203 LEU HD2 . 50283 2 209 . 1 . 1 91 91 LEU HD22 H 1 0.8562560 . . . . . . . . 203 LEU HD2 . 50283 2 210 . 1 . 1 91 91 LEU HD23 H 1 0.8562560 . . . . . . . . 203 LEU HD2 . 50283 2 211 . 1 . 1 91 91 LEU CD1 C 13 22.9102600 . . . . . . . . 203 LEU CD1 . 50283 2 212 . 1 . 1 91 91 LEU CD2 C 13 25.9573600 . . . . . . . . 203 LEU CD2 . 50283 2 213 . 1 . 1 92 92 VAL HG11 H 1 0.3812157 . . . . . . . . 204 VAL HG1 . 50283 2 214 . 1 . 1 92 92 VAL HG12 H 1 0.3812157 . . . . . . . . 204 VAL HG1 . 50283 2 215 . 1 . 1 92 92 VAL HG13 H 1 0.3812157 . . . . . . . . 204 VAL HG1 . 50283 2 216 . 1 . 1 92 92 VAL HG21 H 1 1.0126840 . . . . . . . . 204 VAL HG2 . 50283 2 217 . 1 . 1 92 92 VAL HG22 H 1 1.0126840 . . . . . . . . 204 VAL HG2 . 50283 2 218 . 1 . 1 92 92 VAL HG23 H 1 1.0126840 . . . . . . . . 204 VAL HG2 . 50283 2 219 . 1 . 1 92 92 VAL CG1 C 13 20.9662900 . . . . . . . . 204 VAL CG1 . 50283 2 220 . 1 . 1 92 92 VAL CG2 C 13 20.0750300 . . . . . . . . 204 VAL CG2 . 50283 2 221 . 1 . 1 99 99 VAL HG11 H 1 0.4158283 . . . . . . . . 211 VAL HG1 . 50283 2 222 . 1 . 1 99 99 VAL HG12 H 1 0.4158283 . . . . . . . . 211 VAL HG1 . 50283 2 223 . 1 . 1 99 99 VAL HG13 H 1 0.4158283 . . . . . . . . 211 VAL HG1 . 50283 2 224 . 1 . 1 99 99 VAL HG21 H 1 0.7702119 . . . . . . . . 211 VAL HG2 . 50283 2 225 . 1 . 1 99 99 VAL HG22 H 1 0.7702119 . . . . . . . . 211 VAL HG2 . 50283 2 226 . 1 . 1 99 99 VAL HG23 H 1 0.7702119 . . . . . . . . 211 VAL HG2 . 50283 2 227 . 1 . 1 99 99 VAL CG1 C 13 20.7487900 . . . . . . . . 211 VAL CG1 . 50283 2 228 . 1 . 1 99 99 VAL CG2 C 13 21.0224500 . . . . . . . . 211 VAL CG2 . 50283 2 229 . 1 . 1 100 100 ALA HB1 H 1 1.2627510 . . . . . . . . 212 ALA HB . 50283 2 230 . 1 . 1 100 100 ALA HB2 H 1 1.2627510 . . . . . . . . 212 ALA HB . 50283 2 231 . 1 . 1 100 100 ALA HB3 H 1 1.2627510 . . . . . . . . 212 ALA HB . 50283 2 232 . 1 . 1 100 100 ALA CB C 13 21.8336500 . . . . . . . . 212 ALA CB . 50283 2 233 . 1 . 1 101 101 VAL HG11 H 1 0.2815232 . . . . . . . . 213 VAL HG1 . 50283 2 234 . 1 . 1 101 101 VAL HG12 H 1 0.2815232 . . . . . . . . 213 VAL HG1 . 50283 2 235 . 1 . 1 101 101 VAL HG13 H 1 0.2815232 . . . . . . . . 213 VAL HG1 . 50283 2 236 . 1 . 1 101 101 VAL HG21 H 1 0.6980905 . . . . . . . . 213 VAL HG2 . 50283 2 237 . 1 . 1 101 101 VAL HG22 H 1 0.6980905 . . . . . . . . 213 VAL HG2 . 50283 2 238 . 1 . 1 101 101 VAL HG23 H 1 0.6980905 . . . . . . . . 213 VAL HG2 . 50283 2 239 . 1 . 1 101 101 VAL CG1 C 13 20.1635400 . . . . . . . . 213 VAL CG1 . 50283 2 240 . 1 . 1 101 101 VAL CG2 C 13 22.9467700 . . . . . . . . 213 VAL CG2 . 50283 2 241 . 1 . 1 104 104 ALA HB1 H 1 1.3383700 . . . . . . . . 216 ALA HB . 50283 2 242 . 1 . 1 104 104 ALA HB2 H 1 1.3383700 . . . . . . . . 216 ALA HB . 50283 2 243 . 1 . 1 104 104 ALA HB3 H 1 1.3383700 . . . . . . . . 216 ALA HB . 50283 2 244 . 1 . 1 104 104 ALA CB C 13 20.6652900 . . . . . . . . 216 ALA CB . 50283 2 245 . 1 . 1 106 106 LEU HD11 H 1 0.8102577 . . . . . . . . 218 LEU HD1 . 50283 2 246 . 1 . 1 106 106 LEU HD12 H 1 0.8102577 . . . . . . . . 218 LEU HD1 . 50283 2 247 . 1 . 1 106 106 LEU HD13 H 1 0.8102577 . . . . . . . . 218 LEU HD1 . 50283 2 248 . 1 . 1 106 106 LEU HD21 H 1 0.8243623 . . . . . . . . 218 LEU HD2 . 50283 2 249 . 1 . 1 106 106 LEU HD22 H 1 0.8243623 . . . . . . . . 218 LEU HD2 . 50283 2 250 . 1 . 1 106 106 LEU HD23 H 1 0.8243623 . . . . . . . . 218 LEU HD2 . 50283 2 251 . 1 . 1 106 106 LEU CD1 C 13 21.9107100 . . . . . . . . 218 LEU CD1 . 50283 2 252 . 1 . 1 106 106 LEU CD2 C 13 26.1101100 . . . . . . . . 218 LEU CD2 . 50283 2 253 . 1 . 1 107 107 LEU HD11 H 1 0.9319137 . . . . . . . . 219 LEU HD1 . 50283 2 254 . 1 . 1 107 107 LEU HD12 H 1 0.9319137 . . . . . . . . 219 LEU HD1 . 50283 2 255 . 1 . 1 107 107 LEU HD13 H 1 0.9319137 . . . . . . . . 219 LEU HD1 . 50283 2 256 . 1 . 1 107 107 LEU HD21 H 1 0.9597736 . . . . . . . . 219 LEU HD2 . 50283 2 257 . 1 . 1 107 107 LEU HD22 H 1 0.9597736 . . . . . . . . 219 LEU HD2 . 50283 2 258 . 1 . 1 107 107 LEU HD23 H 1 0.9597736 . . . . . . . . 219 LEU HD2 . 50283 2 259 . 1 . 1 107 107 LEU CD1 C 13 24.3367800 . . . . . . . . 219 LEU CD1 . 50283 2 260 . 1 . 1 107 107 LEU CD2 C 13 8.1807800 . . . . . . . . 219 LEU CD2 . 50283 2 261 . 1 . 1 113 113 VAL HG11 H 1 0.8078247 . . . . . . . . 225 VAL HG1 . 50283 2 262 . 1 . 1 113 113 VAL HG12 H 1 0.8078247 . . . . . . . . 225 VAL HG1 . 50283 2 263 . 1 . 1 113 113 VAL HG13 H 1 0.8078247 . . . . . . . . 225 VAL HG1 . 50283 2 264 . 1 . 1 113 113 VAL HG21 H 1 0.9883964 . . . . . . . . 225 VAL HG2 . 50283 2 265 . 1 . 1 113 113 VAL HG22 H 1 0.9883964 . . . . . . . . 225 VAL HG2 . 50283 2 266 . 1 . 1 113 113 VAL HG23 H 1 0.9883964 . . . . . . . . 225 VAL HG2 . 50283 2 267 . 1 . 1 113 113 VAL CG1 C 13 20.4503200 . . . . . . . . 225 VAL CG1 . 50283 2 268 . 1 . 1 113 113 VAL CG2 C 13 21.4735800 . . . . . . . . 225 VAL CG2 . 50283 2 269 . 1 . 1 116 116 LEU HD11 H 1 -0.2945375 . . . . . . . . 228 LEU HD1 . 50283 2 270 . 1 . 1 116 116 LEU HD12 H 1 -0.2945375 . . . . . . . . 228 LEU HD1 . 50283 2 271 . 1 . 1 116 116 LEU HD13 H 1 -0.2945375 . . . . . . . . 228 LEU HD1 . 50283 2 272 . 1 . 1 116 116 LEU HD21 H 1 0.2838736 . . . . . . . . 228 LEU HD2 . 50283 2 273 . 1 . 1 116 116 LEU HD22 H 1 0.2838736 . . . . . . . . 228 LEU HD2 . 50283 2 274 . 1 . 1 116 116 LEU HD23 H 1 0.2838736 . . . . . . . . 228 LEU HD2 . 50283 2 275 . 1 . 1 116 116 LEU CD1 C 13 19.5964100 . . . . . . . . 228 LEU CD1 . 50283 2 276 . 1 . 1 116 116 LEU CD2 C 13 23.8779500 . . . . . . . . 228 LEU CD2 . 50283 2 277 . 1 . 1 119 119 ILE HG21 H 1 1.0761740 . . . . . . . . 231 ILE HG2 . 50283 2 278 . 1 . 1 119 119 ILE HG22 H 1 1.0761740 . . . . . . . . 231 ILE HG2 . 50283 2 279 . 1 . 1 119 119 ILE HG23 H 1 1.0761740 . . . . . . . . 231 ILE HG2 . 50283 2 280 . 1 . 1 119 119 ILE HD11 H 1 0.8887918 . . . . . . . . 231 ILE HD1 . 50283 2 281 . 1 . 1 119 119 ILE HD12 H 1 0.8887918 . . . . . . . . 231 ILE HD1 . 50283 2 282 . 1 . 1 119 119 ILE HD13 H 1 0.8887918 . . . . . . . . 231 ILE HD1 . 50283 2 283 . 1 . 1 119 119 ILE CG2 C 13 18.8437000 . . . . . . . . 231 ILE CG2 . 50283 2 284 . 1 . 1 119 119 ILE CD1 C 13 14.6867800 . . . . . . . . 231 ILE CD1 . 50283 2 285 . 1 . 1 122 122 LEU HD11 H 1 -0.3784634 . . . . . . . . 234 LEU HD1 . 50283 2 286 . 1 . 1 122 122 LEU HD12 H 1 -0.3784634 . . . . . . . . 234 LEU HD1 . 50283 2 287 . 1 . 1 122 122 LEU HD13 H 1 -0.3784634 . . . . . . . . 234 LEU HD1 . 50283 2 288 . 1 . 1 122 122 LEU HD21 H 1 0.5366071 . . . . . . . . 234 LEU HD2 . 50283 2 289 . 1 . 1 122 122 LEU HD22 H 1 0.5366071 . . . . . . . . 234 LEU HD2 . 50283 2 290 . 1 . 1 122 122 LEU HD23 H 1 0.5366071 . . . . . . . . 234 LEU HD2 . 50283 2 291 . 1 . 1 122 122 LEU CD1 C 13 21.6777200 . . . . . . . . 234 LEU CD1 . 50283 2 292 . 1 . 1 122 122 LEU CD2 C 13 26.3316600 . . . . . . . . 234 LEU CD2 . 50283 2 293 . 1 . 1 124 124 ILE HG21 H 1 0.8788126 . . . . . . . . 236 ILE HG2 . 50283 2 294 . 1 . 1 124 124 ILE HG22 H 1 0.8788126 . . . . . . . . 236 ILE HG2 . 50283 2 295 . 1 . 1 124 124 ILE HG23 H 1 0.8788126 . . . . . . . . 236 ILE HG2 . 50283 2 296 . 1 . 1 124 124 ILE HD11 H 1 0.8728719 . . . . . . . . 236 ILE HD1 . 50283 2 297 . 1 . 1 124 124 ILE HD12 H 1 0.8728719 . . . . . . . . 236 ILE HD1 . 50283 2 298 . 1 . 1 124 124 ILE HD13 H 1 0.8728719 . . . . . . . . 236 ILE HD1 . 50283 2 299 . 1 . 1 124 124 ILE CG2 C 13 18.2871900 . . . . . . . . 236 ILE CG2 . 50283 2 300 . 1 . 1 124 124 ILE CD1 C 13 15.5405800 . . . . . . . . 236 ILE CD1 . 50283 2 301 . 1 . 1 128 128 ILE HG21 H 1 0.7891977 . . . . . . . . 240 ILE HG2 . 50283 2 302 . 1 . 1 128 128 ILE HG22 H 1 0.7891977 . . . . . . . . 240 ILE HG2 . 50283 2 303 . 1 . 1 128 128 ILE HG23 H 1 0.7891977 . . . . . . . . 240 ILE HG2 . 50283 2 304 . 1 . 1 128 128 ILE HD11 H 1 0.6682023 . . . . . . . . 240 ILE HD1 . 50283 2 305 . 1 . 1 128 128 ILE HD12 H 1 0.6682023 . . . . . . . . 240 ILE HD1 . 50283 2 306 . 1 . 1 128 128 ILE HD13 H 1 0.6682023 . . . . . . . . 240 ILE HD1 . 50283 2 307 . 1 . 1 128 128 ILE CG2 C 13 19.3057200 . . . . . . . . 240 ILE CG2 . 50283 2 308 . 1 . 1 128 128 ILE CD1 C 13 13.8348200 . . . . . . . . 240 ILE CD1 . 50283 2 309 . 1 . 1 130 130 LEU HD11 H 1 0.4850317 . . . . . . . . 242 LEU HD1 . 50283 2 310 . 1 . 1 130 130 LEU HD12 H 1 0.4850317 . . . . . . . . 242 LEU HD1 . 50283 2 311 . 1 . 1 130 130 LEU HD13 H 1 0.4850317 . . . . . . . . 242 LEU HD1 . 50283 2 312 . 1 . 1 130 130 LEU HD21 H 1 0.8421842 . . . . . . . . 242 LEU HD2 . 50283 2 313 . 1 . 1 130 130 LEU HD22 H 1 0.8421842 . . . . . . . . 242 LEU HD2 . 50283 2 314 . 1 . 1 130 130 LEU HD23 H 1 0.8421842 . . . . . . . . 242 LEU HD2 . 50283 2 315 . 1 . 1 130 130 LEU CD1 C 13 27.1092100 . . . . . . . . 242 LEU CD1 . 50283 2 316 . 1 . 1 130 130 LEU CD2 C 13 26.4760300 . . . . . . . . 242 LEU CD2 . 50283 2 317 . 1 . 1 131 131 THR HG21 H 1 1.0724380 . . . . . . . . 243 THR HG2 . 50283 2 318 . 1 . 1 131 131 THR HG22 H 1 1.0724380 . . . . . . . . 243 THR HG2 . 50283 2 319 . 1 . 1 131 131 THR HG23 H 1 1.0724380 . . . . . . . . 243 THR HG2 . 50283 2 320 . 1 . 1 131 131 THR CG2 C 13 21.7838400 . . . . . . . . 243 THR CG2 . 50283 2 321 . 1 . 1 133 133 ALA HB1 H 1 1.1983860 . . . . . . . . 245 ALA HB . 50283 2 322 . 1 . 1 133 133 ALA HB2 H 1 1.1983860 . . . . . . . . 245 ALA HB . 50283 2 323 . 1 . 1 133 133 ALA HB3 H 1 1.1983860 . . . . . . . . 245 ALA HB . 50283 2 324 . 1 . 1 133 133 ALA CB C 13 21.3245800 . . . . . . . . 245 ALA CB . 50283 2 325 . 1 . 1 136 136 THR HG21 H 1 1.1282470 . . . . . . . . 248 THR HG2 . 50283 2 326 . 1 . 1 136 136 THR HG22 H 1 1.1282470 . . . . . . . . 248 THR HG2 . 50283 2 327 . 1 . 1 136 136 THR HG23 H 1 1.1282470 . . . . . . . . 248 THR HG2 . 50283 2 328 . 1 . 1 136 136 THR CG2 C 13 19.1181500 . . . . . . . . 248 THR CG2 . 50283 2 329 . 1 . 1 137 137 MET HE1 H 1 2.0481620 . . . . . . . . 249 MET HE . 50283 2 330 . 1 . 1 137 137 MET HE2 H 1 2.0481620 . . . . . . . . 249 MET HE . 50283 2 331 . 1 . 1 137 137 MET HE3 H 1 2.0481620 . . . . . . . . 249 MET HE . 50283 2 332 . 1 . 1 137 137 MET CE C 13 15.9355900 . . . . . . . . 249 MET CE . 50283 2 333 . 1 . 1 138 138 ILE HG21 H 1 0.8727566 . . . . . . . . 250 ILE HG2 . 50283 2 334 . 1 . 1 138 138 ILE HG22 H 1 0.8727566 . . . . . . . . 250 ILE HG2 . 50283 2 335 . 1 . 1 138 138 ILE HG23 H 1 0.8727566 . . . . . . . . 250 ILE HG2 . 50283 2 336 . 1 . 1 138 138 ILE HD11 H 1 0.8395961 . . . . . . . . 250 ILE HD1 . 50283 2 337 . 1 . 1 138 138 ILE HD12 H 1 0.8395961 . . . . . . . . 250 ILE HD1 . 50283 2 338 . 1 . 1 138 138 ILE HD13 H 1 0.8395961 . . . . . . . . 250 ILE HD1 . 50283 2 339 . 1 . 1 138 138 ILE CG2 C 13 19.1365400 . . . . . . . . 250 ILE CG2 . 50283 2 340 . 1 . 1 138 138 ILE CD1 C 13 14.5136500 . . . . . . . . 250 ILE CD1 . 50283 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 50283 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Methyl relaxation M-Galectin3-C' _Other_data_type_list.Definition M_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 22.91 1.0684 71.426 3.2357 18 1.8513 64.256 3.7898 19.494 0.48228 70.214 1.0799 15.653 0.19423 56.445 1.1462 114 Leu Cd2 16.231 0.51665 65.5 1.5976 14.618 0.32735 52.892 3.3795 14.846 0.2467 61.991 0.5145 12.11 0.1689 50.199 1.1096 115 Ile Cd1 14.069 0.91321 35.567 1.8038 11.267 2.0581 26.172 5.4838 11.58 0.087393 33.433 0.19976 9.4689 0.11032 26.699 0.26342 115 Ile Cg2 25.899 0.53391 69.511 1.5009 22.219 0.75023 52.889 1.7415 21.645 0.51475 67.057 0.66709 18.42 0.19071 53.445 0.97045 116 Val Cg1 30.046 0.61515 65.029 4.5013 21.607 1.1088 54.39 5.3366 23.548 0.5714 67.49 4.6846 22.857 0.80205 53.505 1.7163 120 Leu Cd2 20.984 2.5704 102.17 5.9588 15.943 2.1875 72.768 12.513 16.068 1.022 78.422 8.3885 13.221 0.52974 73.139 4.3354 122 Leu Cd1 16.537 1.5872 94.694 3.2193 15.973 4.639 74.551 4.5828 16.314 1.2604 81.817 2.5286 13.044 0.78532 71.957 1.0958 126 Val Cg1 38.494 5.748 113.53 3.3896 34.787 3.4323 87.634 10.457 30.14 1.5146 99.39 2.2472 23.406 2.0396 82.329 3.9149 127 Val Cg2 40.053 2.7552 62.596 1.4619 33.201 2.1773 50.43 1.8734 34.912 0.8543 59.895 0.2225 26.131 0.26946 42.516 0.57949 130 Met Ce 6.4452 0.071986 54.203 0.9526 7.9875 0.19894 47.795 0.62839 4.8402 0.084139 50.84 0.4978 6.0593 0.098099 47.584 1.1704 131 Leu Cd1 24.64 4.1781 86.123 13.23 31.656 7.6613 58.646 21.111 20.48 1.0907 81.956 4.6002 17.348 1.264 79.663 4.2723 131 Leu Cd2 18.392 0.94293 78.663 1.9897 19.488 3.2399 74.446 5.0321 14.51 0.315 74.687 1.2508 13.261 0.29258 64.446 0.59928 132 Ile Cd1 8.1385 0.26483 42.904 0.78032 8.3214 1.1026 39.217 2.1125 6.8368 0.10117 39.044 0.99797 6.2848 0.15199 35.438 0.90213 132 Ile Cg2 19.855 2.2943 105.98 5.397 23.019 2.5423 90.178 5.5862 16.228 0.49012 94.878 2.261 15.477 0.83635 82.722 3.2211 133 Thr Cg2 23.173 2.901 118.81 3.8056 30.599 2.2736 96.173 10.928 19.931 1.139 105.58 8.7894 17.709 0.72843 97.815 2.8578 134 Ile Cd1 13.711 0.76717 44.864 0.89082 18.31 1.0603 33.506 2.3501 11.216 0.19083 40.488 0.86442 12.367 0.20656 33.734 1.0501 134 Ile Cg2 18.113 1.2614 98.617 2.5412 17.09 1.173 83.552 4.1769 16.122 0.41091 100.7 0.98634 15.154 0.61027 85.248 1.7899 135 Leu Cd1 15.928 0.99677 55.614 3.134 13.654 0.59844 49.649 2.6355 14.601 0.27268 53.491 0.6515 11.921 0.29703 43.271 2.4409 135 Leu Cd2 18.877 0.53833 55.072 1.3135 15.278 0.52412 44.437 1.8134 17.322 0.12075 50.533 0.76267 13.078 0.18288 40.773 0.69576 137 Thr Cg1 32.092 1.5821 90.034 5.4073 26.464 3.4286 70.023 6.0544 29.695 0.89551 83.665 1.9693 24.255 0.57122 67.748 2.0496 138 Val Cg1 18.201 1.2049 109.56 8.4047 20.256 2.3692 89.954 12.907 15.963 0.57765 103.23 3.5861 14.823 0.37434 97.595 3.1682 142 Ala Cb 31.852 2.4988 122.35 15.516 28.052 3.0721 100.8 15.867 31.184 1.4268 120.34 2.4923 25.482 1.7722 101.78 3.2227 145 Ile Cd1 17.061 2.2684 107.94 5.8726 11.904 3.3595 78.554 10.987 11.02 0.23425 87.373 2.2686 13.201 0.30434 81.787 4.0348 145 Ile Cg2 22.099 0.79872 92.574 5.023 20.695 2.7221 84.057 6.3905 18.929 0.20097 87.835 0.76808 15.944 0.47779 77.398 2.7499 146 Ala Cb 33.347 1.3457 129.49 5.3834 29.135 4.0673 106.48 13.894 30.278 1.4905 120.74 1.22 23.389 0.76532 106.56 5.4022 147 Leu Cd1 29.466 1.0293 54.863 1.9424 24.348 2.8031 40.112 2.2796 27.654 0.29819 53.385 0.58953 19.719 0.55696 38.059 1.3401 147 Leu Cd2 31.317 1.0722 58.205 1.4622 19.251 3.2845 41.954 3.5415 28.662 0.64155 55.8 1.3159 20.948 0.47394 38.888 1.2859 155 Val Cg1 37.607 3.5379 119.36 14.004 20.439 7.1379 126.1 9.4938 38.523 2.853 128.94 4.8076 32.808 2.094 103.08 5.1973 155 Val Cg2 21.367 0.8146 101.69 5.3163 22.772 1.2699 93.061 6.8274 18.42 0.30857 100.64 2.2056 16.583 0.56518 89.158 1.7774 156 Ala Cb 45.811 4.8498 150.3 12.753 50.004 19.578 106.02 15.629 41.759 4.2413 136.32 3.4973 26.481 3.5313 124.92 8.3081 170 Val Cg1 34.51 1.1594 77.116 2.5488 27.316 1.9167 58.724 4.4345 28.319 1.074 70.679 0.91774 22.045 0.72868 55.615 0.92915 170 Val Cg2 39.842 4.5068 93.874 1.637 33.745 4.1118 81.279 9.8622 38.024 0.80148 82.675 2.3415 28.081 0.97095 64.53 3.6744 171 Ile Cd1 16.351 1.0689 67.13 6.336 11.66 2.2699 54.082 4.2747 14.98 0.41665 53.902 1.9601 11.933 0.28304 43.561 1.7972 171 Ile Cg2 18.264 1.0258 105.9 4.8059 18.645 3.1616 97.707 5.8796 15.092 0.47025 102.04 1.0362 14.247 0.15247 87.68 1.9042 172 Val Cg1 17.069 1.5043 98.091 4.6269 23.963 1.6488 90.756 6.1672 15.061 0.39471 106.03 4.0116 13.87 0.59521 86.195 4.8263 172 Val Cg2 35.381 2.6463 118.65 5.9398 22.793 4.0479 108.1 18.282 29.652 1.2462 109.43 4.2724 24.064 1.7176 100.27 2.4502 177 Leu Cd1 16.11 0.6503 52.575 4.0253 12.53 0.9408 43.634 1.9782 14.162 0.4466 49.074 0.86777 11.567 0.3733 41.477 2.3029 177 Leu Cd2 13.276 0.79295 53.279 3.6824 12.695 1.8765 46.757 4.4119 11.004 0.37437 53.551 1.6196 9.5089 0.38602 45.015 1.4256 189 Val Cg1 29.314 0.68968 98.404 3.8527 30.085 1.738 81.318 4.5384 25.094 0.35736 92.746 1.6117 21.67 0.3688 78.081 1.2247 189 Val Cg2 22.848 0.88017 89.05 4.0094 17.771 1.277 82.705 3.9074 17.491 0.35877 84.058 0.8896 16.254 0.52521 70.786 1.6017 200 Ile Cd1 15.948 5.107 89.729 4.2639 13.903 2.1837 71.622 4.8294 9.8743 0.15833 76.074 0.51227 10.813 0.67527 73.851 1.5025 200 Ile Cg2 17.592 0.97672 99.232 3.1219 16.191 1.3138 78.806 6.0883 14.117 0.23771 90.778 0.79287 14.074 0.27678 81.391 2.1424 202 Val Cg1 19.46 0.77268 86.643 5.2614 18.294 1.3463 82.879 8.0996 15.65 0.51241 100.63 2.139 14.442 0.45406 83.12 1.3377 203 Leu Cd1 17.458 1.9742 81.518 2.2152 15.244 1.1911 68.445 5.7712 14.907 0.45155 72.252 1.2061 12.484 0.40141 63.836 1.3348 203 Leu Cd2 24.926 3.1445 96.493 8.3121 27.333 7.5302 93.917 38.702 18.799 0.50152 74.93 2.7812 15.893 0.32572 77.999 3.2675 204 Val Cg1 21.801 1.4541 106.41 4.5001 23.386 4.7425 93.304 12.104 17.856 0.75294 105.8 2.6752 16.79 0.42175 96.229 0.92112 204 Val Cg2 14.206 1.146 108.12 17.87 17.002 2.8408 95.358 7.4043 13.704 0.37501 102.97 3.2525 14.164 0.30637 91.832 2.3051 211 Val Cg1 21.092 2.0679 102.33 4.2892 20.767 2.4138 91.031 2.9452 19.333 1.0303 105.69 1.2835 17.887 0.51076 88.897 2.834 211 Val Cg2 21.222 1.1255 105.38 7.4673 22.086 1.7162 94.232 5.0642 15.3 0.88823 102.38 0.9204 14.888 0.75692 93.115 3.0498 212 Ala Cb 24.01 1.1418 122.43 3.175 24.133 2.684 104.46 8.4785 20.806 0.44295 113.85 1.6439 19.057 0.73144 98.875 2.3013 213 Val Cg1 31.874 3.0715 127.68 4.0049 27.907 3.2252 105.29 13.654 30.483 0.8782 113.16 2.7567 24.715 1.3633 98.577 3.0112 213 Val Cg2 18.032 1.169 75.123 2.8002 14.261 1.3683 54.108 2.4721 16.353 0.43789 73.368 1.3424 13.185 0.39809 57.397 1.9624 216 Ala Cb 22.242 0.53899 114.33 3.1008 22.019 0.50833 99.734 3.9863 18.886 0.25723 109.46 1.1575 17.023 0.20438 95.431 3.2813 218 Leu Cd1 28.086 4.5247 120.38 10.195 23.453 5.2862 101.82 33.857 29.275 1.7432 106.67 7.6747 21.627 2.9035 93.587 4.2686 218 Leu Cd2 21.407 3.5394 101.51 6.7619 26.222 3.2777 67.326 14.997 17.771 2.519 78.557 3.6396 15.888 1.5323 75.639 4.4471 219 Leu Cd1 28.953 4.7971 128.27 22.554 16.024 6.3113 54.673 17.48 19.808 1.5733 111.97 10.065 19.684 1.5923 104.53 12.768 225 Val Cg1 30.804 1.1358 111.23 4.7163 25.889 3.7544 91.748 6.1085 22.841 0.60858 100.35 1.8517 19.237 0.68267 86.357 2.2076 225 Val Cg2 28.196 1.6921 102.12 3.3367 17.431 2.3831 86.725 9.7754 23.892 0.66321 101.27 1.8833 20.863 1.1016 83.884 1.7527 228 Leu Cd1 30.822 3.137 92.043 3.3312 25.322 3.2614 85.113 10.273 30.695 0.9194 92.857 2.9881 23.417 1.4236 81.569 3.3147 228 Leu Cd2 32.904 4.6388 95.837 3.4848 30.171 4.66 89.013 9.6885 24.285 1.6466 90.766 2.8574 19.739 0.93714 77.328 2.9479 231 Ile Cd1 16.72 0.93268 81.809 7.8958 12.85 0.89973 63.426 2.9811 14.319 0.3557 80.594 1.4176 11.977 0.43781 74.435 2.3818 231 Ile Cg2 13.437 1.9922 103.16 6.2718 16.591 1.9013 96.106 12.765 12.144 0.33515 98.964 2.6966 12.525 0.6214 91.786 2.2064 234 Leu Cd1 13.453 1.5294 82.601 5.3633 17.075 1.5536 76.626 6.5409 11.428 0.95773 74.719 5.9171 12.185 1.3629 70.01 1.8385 234 Leu Cd2 30.818 5.4597 82.574 9.7204 17.191 6.3734 78.306 14.605 20.182 0.9049 78.869 3.142 17.147 2.2647 72.008 8.1186 236 Ile Cd1 12.483 0.3907 67.282 6.0208 15.318 2.0267 59.804 3.2601 9.5018 0.18181 63.301 0.95562 9.7969 0.22616 56.572 1.6342 236 Ile Cg2 16.52 1.209 108.28 3.6824 19.84 1.5522 89.476 4.1864 12.905 0.47403 98.847 2.2201 14.04 0.33395 86.867 2.8348 240 Ile Cd1 10.199 0.65886 56.401 6.9124 10.107 1.8382 45.309 6.027 10.005 0.4779 57.23 1.1933 9.2059 0.36546 51.287 3.8958 243 Thr Cg2 27.05 2.4229 78.923 0.64019 26.504 2.4046 58.295 1.9812 25.014 0.46156 72.692 1.4155 21.728 0.48476 57.165 1.9454 245 Ala Cb 40.472 3.4687 132.98 4.4055 42.529 11.699 91.085 10.437 40.881 2.3962 126.66 2.0678 30.75 1.1201 118.22 10.365 248 Thr Cg1 26.57 1.873 89.794 2.9169 28.347 3.4643 74.972 4.9083 24.157 0.78574 86.162 1.0558 20.785 0.59801 68.904 1.5264 249 Met Ce 10.029 0.23002 57.408 1.0401 10.306 0.13694 52.613 1.6444 7.7837 0.12273 53.758 0.60275 7.9568 0.069852 48.193 2.0983 250 Ile Cd1 9.6626 0.29836 50.218 1.6437 9.2371 0.88368 45.611 1.38 8.0258 0.21658 45.427 0.11248 8.3289 0.068619 40.267 0.88371 250 Ile Cg2 21.707 0.55065 81.668 1.7208 22.488 1.1683 63.532 2.2535 18.086 0.33965 73.617 0.36515 15.954 0.26275 62.335 1.3529 ; 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' . . . 50283 1 17 'R1(Dz)_methyl 600' . . . 50283 1 18 'R2(D+)_methyl 500' . . . 50283 1 19 'R2(D+)_methyl 600' . . . 50283 1 20 'R(3Dz^2-2)_methyl 500' . . . 50283 1 21 'R(3Dz^2-2)_methyl 600' . . . 50283 1 22 'R(D+Dz + DzD+)_methyl 500' . . . 50283 1 23 'R(D+Dz + DzD+)_methyl 600' . . . 50283 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 . . 50283 1 3 $software_3 . . 50283 1 4 $software_4 . . 50283 1 7 $software_7 . . 50283 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 50283 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'M-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' . . . 50283 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 . . 50283 1 3 $software_3 . . 50283 1 4 $software_4 . . 50283 1 5 $software_5 . . 50283 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 0.278235 0.115462 . . . 114 LEU N . 114 LEU H 50283 1 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.649568 0.018262 . . . 115 ILE N . 115 ILE H 50283 1 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.650948 0.021673 . . . 116 VAL N . 116 VAL H 50283 1 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.775783 0.027499 . . . 118 TYR N . 118 TYR H 50283 1 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.773483 0.028453 . . . 119 ASN N . 119 ASN H 50283 1 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.758635 0.026050 . . . 120 LEU N . 120 LEU H 50283 1 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.741855 0.023591 . . . 122 LEU N . 122 LEU H 50283 1 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.653176 0.145174 . . . 124 GLY N . 124 GLY H 50283 1 9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.779455 0.021648 . . . 125 GLY N . 125 GLY H 50283 1 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.714593 0.023865 . . . 126 VAL N . 126 VAL H 50283 1 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.746768 0.025069 . . . 127 VAL N . 127 VAL H 50283 1 12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.802197 0.029914 . . . 129 ARG N . 129 ARG H 50283 1 13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.765210 0.022023 . . . 130 MET N . 130 MET H 50283 1 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.794320 0.032165 . . . 131 LEU N . 131 LEU H 50283 1 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.756012 0.028252 . . . 132 ILE N . 132 ILE H 50283 1 16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.771674 0.025457 . . . 133 THR N . 133 THR H 50283 1 17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.754446 0.025657 . . . 134 ILE N . 134 ILE H 50283 1 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.753434 0.026541 . . . 135 LEU N . 135 LEU H 50283 1 19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.784499 0.019796 . . . 136 GLY N . 136 GLY H 50283 1 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.772810 0.024895 . . . 137 THR N . 137 THR H 50283 1 21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.800410 0.022800 . . . 138 VAL N . 138 VAL H 50283 1 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.742412 0.026064 . . . 139 LYS N . 139 LYS H 50283 1 23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.757855 0.157165 . . . 141 ASN N . 141 ASN H 50283 1 24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.686653 0.014371 . . . 142 ALA N . 142 ALA H 50283 1 25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.747359 0.032021 . . . 143 ASN N . 143 ASN H 50283 1 26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.750950 0.024699 . . . 144 ARG N . 144 ARG H 50283 1 27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.776267 0.027245 . . . 145 ILE N . 145 ILE H 50283 1 28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.776371 0.021896 . . . 146 ALA N . 146 ALA H 50283 1 29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.768384 0.029559 . . . 147 LEU N . 147 LEU H 50283 1 30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.744543 0.024668 . . . 148 ASP N . 148 ASP H 50283 1 31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.758617 0.028195 . . . 149 PHE N . 149 PHE H 50283 1 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.766501 0.026694 . . . 150 GLN N . 150 GLN H 50283 1 33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.754221 0.027835 . . . 151 ARG N . 151 ARG H 50283 1 34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.764673 0.021840 . . . 154 ASP N . 154 ASP H 50283 1 35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.793162 0.030907 . . . 155 VAL N . 155 VAL H 50283 1 36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.739587 0.035509 . . . 156 ALA N . 156 ALA H 50283 1 37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.783042 0.024335 . . . 157 PHE N . 157 PHE H 50283 1 38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.796746 0.036876 . . . 158 HIS N . 158 HIS H 50283 1 39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.746944 0.029121 . . . 159 PHE N . 159 PHE H 50283 1 40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.821633 0.029547 . . . 160 ASN N . 160 ASN H 50283 1 41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.754881 0.030359 . . . 162 ARG N . 162 ARG H 50283 1 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.742945 0.030625 . . . 163 PHE N . 163 PHE H 50283 1 43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.772912 0.023103 . . . 164 ASN N . 164 ASN H 50283 1 44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.739507 0.021287 . . . 165 GLU N . 165 GLU H 50283 1 45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.747622 0.022416 . . . 167 ASN N . 167 ASN H 50283 1 46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.731728 0.018845 . . . 168 ARG N . 168 ARG H 50283 1 47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.724580 0.022911 . . . 169 ARG N . 169 ARG H 50283 1 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.765993 0.024364 . . . 170 VAL N . 170 VAL H 50283 1 49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.732190 0.025718 . . . 171 ILE N . 171 ILE H 50283 1 50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.766603 0.027564 . . . 172 VAL N . 172 VAL H 50283 1 51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.763200 0.031045 . . . 173 CYS N . 173 CYS H 50283 1 52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.792343 0.022490 . . . 174 ASN N . 174 ASN H 50283 1 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.811704 0.027209 . . . 175 THR N . 175 THR H 50283 1 54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.745765 0.029493 . . . 176 LYS N . 176 LYS H 50283 1 55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.762747 0.023639 . . . 177 LEU N . 177 LEU H 50283 1 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.732755 0.021131 . . . 178 ASP N . 178 ASP H 50283 1 57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.803593 0.023235 . . . 179 ASN N . 179 ASN H 50283 1 58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.763662 0.018737 . . . 180 ASN N . 180 ASN H 50283 1 59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.778350 0.026407 . . . 181 TRP N . 181 TRP H 50283 1 60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.767094 0.026496 . . . 182 GLY N . 182 GLY H 50283 1 61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.792797 0.027676 . . . 183 ARG N . 183 ARG H 50283 1 62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.761498 0.021539 . . . 184 GLU N . 184 GLU H 50283 1 63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.771791 0.027502 . . . 185 GLU N . 185 GLU H 50283 1 64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.777201 0.050626 . . . 186 ARG N . 186 ARG H 50283 1 65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.762796 0.026578 . . . 187 GLN N . 187 GLN H 50283 1 66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.753513 0.022736 . . . 189 VAL N . 189 VAL H 50283 1 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.842756 0.033967 . . . 190 PHE N . 190 PHE H 50283 1 68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.742073 0.019314 . . . 192 PHE N . 192 PHE H 50283 1 69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.834300 0.072313 . . . 193 GLU N . 193 GLU H 50283 1 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.736364 0.033608 . . . 194 SER N . 194 SER H 50283 1 71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.759130 0.027328 . . . 195 GLY N . 195 GLY H 50283 1 72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.761019 0.022347 . . . 196 LYS N . 196 LYS H 50283 1 73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.774163 0.023114 . . . 198 PHE N . 198 PHE H 50283 1 74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.780179 0.026781 . . . 199 LYS N . 199 LYS H 50283 1 75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.797405 0.025959 . . . 200 ILE N . 200 ILE H 50283 1 76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.765682 0.013371 . . . 201 GLN N . 201 GLN H 50283 1 77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.772061 0.027198 . . . 202 VAL N . 202 VAL H 50283 1 78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.772294 0.029644 . . . 203 LEU N . 203 LEU H 50283 1 79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.785037 0.029426 . . . 204 VAL N . 204 VAL H 50283 1 80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.780381 0.025367 . . . 205 GLU N . 205 GLU H 50283 1 81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.761852 0.037297 . . . 207 ASP N . 207 ASP H 50283 1 82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.781058 0.022771 . . . 208 HIS N . 208 HIS H 50283 1 83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.767316 0.030523 . . . 209 PHE N . 209 PHE H 50283 1 84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.773764 0.027171 . . . 210 LYS N . 210 LYS H 50283 1 85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.766501 0.021351 . . . 211 VAL N . 211 VAL H 50283 1 86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.773729 0.025619 . . . 212 ALA N . 212 ALA H 50283 1 87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.734986 0.024855 . . . 213 VAL N . 213 VAL H 50283 1 88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.747978 0.023802 . . . 214 ASN N . 214 ASN H 50283 1 89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.801932 0.025056 . . . 215 ASP N . 215 ASP H 50283 1 90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.760787 0.017851 . . . 216 ALA N . 216 ALA H 50283 1 91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.785736 0.018119 . . . 218 LEU N . 218 LEU H 50283 1 92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.780899 0.030295 . . . 219 LEU N . 219 LEU H 50283 1 93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.758127 0.026933 . . . 220 GLN N . 220 GLN H 50283 1 94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.756340 0.023763 . . . 221 TYR N . 221 TYR H 50283 1 95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.789756 0.021549 . . . 222 ASN N . 222 ASN H 50283 1 96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.780527 0.022080 . . . 223 HIS N . 223 HIS H 50283 1 97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.780221 0.042405 . . . 224 ARG N . 224 ARG H 50283 1 98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.762410 0.033790 . . . 225 VAL N . 225 VAL H 50283 1 99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.721827 0.045940 . . . 227 LYS N . 227 LYS H 50283 1 100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.702600 0.022083 . . . 228 LEU N . 228 LEU H 50283 1 101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.765042 0.018682 . . . 229 ASN N . 229 ASN H 50283 1 102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.784354 0.024438 . . . 230 GLU N . 230 GLU H 50283 1 103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.742875 0.022586 . . . 231 ILE N . 231 ILE H 50283 1 104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.659953 0.023156 . . . 232 SER N . 232 SER H 50283 1 105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.742144 0.019474 . . . 233 LYS N . 233 LYS H 50283 1 106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.739834 0.025686 . . . 234 LEU N . 234 LEU H 50283 1 107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.777656 0.028544 . . . 235 GLY N . 235 GLY H 50283 1 108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.796205 0.031537 . . . 236 ILE N . 236 ILE H 50283 1 109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.765323 0.016888 . . . 237 SER N . 237 SER H 50283 1 110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.779100 0.028936 . . . 238 GLY N . 238 GLY H 50283 1 111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.801213 0.026368 . . . 239 ASP N . 239 ASP H 50283 1 112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.768683 0.025168 . . . 240 ILE N . 240 ILE H 50283 1 113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.775508 0.029903 . . . 241 ASP N . 241 ASP H 50283 1 114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.737983 0.025318 . . . 242 LEU N . 242 LEU H 50283 1 115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.754400 0.037262 . . . 243 THR N . 243 THR H 50283 1 116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.772816 0.021833 . . . 244 SER N . 244 SER H 50283 1 117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.800289 0.022940 . . . 245 ALA N . 245 ALA H 50283 1 118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.775636 0.020615 . . . 246 SER N . 246 SER H 50283 1 119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.760044 0.020205 . . . 247 TYR N . 247 TYR H 50283 1 120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.765377 0.023028 . . . 248 THR N . 248 THR H 50283 1 121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.717221 0.021332 . . . 249 MET N . 249 MET H 50283 1 122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.731790 0.024227 . . . 250 ILE N . 250 ILE H 50283 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 50283 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Name 'M-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' . . . 50283 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 . . 50283 2 3 $software_3 . . 50283 2 4 $software_4 . . 50283 2 5 $software_5 . . 50283 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 0.305650 0.159987 . . . 114 LEU N . 114 LEU H 50283 2 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.666885 0.013699 . . . 115 ILE N . 115 ILE H 50283 2 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.678138 0.017528 . . . 116 VAL N . 116 VAL H 50283 2 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.806908 0.023324 . . . 118 TYR N . 118 TYR H 50283 2 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.780260 0.025208 . . . 119 ASN N . 119 ASN H 50283 2 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.784416 0.019456 . . . 120 LEU N . 120 LEU H 50283 2 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.777434 0.019668 . . . 122 LEU N . 122 LEU H 50283 2 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.751529 0.390056 . . . 124 GLY N . 124 GLY H 50283 2 9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.785726 0.016041 . . . 125 GLY N . 125 GLY H 50283 2 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.727217 0.017168 . . . 126 VAL N . 126 VAL H 50283 2 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.790036 0.020106 . . . 127 VAL N . 127 VAL H 50283 2 12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.800242 0.022086 . . . 129 ARG N . 129 ARG H 50283 2 13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.796371 0.017580 . . . 130 MET N . 130 MET H 50283 2 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.794033 0.022263 . . . 131 LEU N . 131 LEU H 50283 2 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.812570 0.023882 . . . 132 ILE N . 132 ILE H 50283 2 16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.813720 0.018819 . . . 133 THR N . 133 THR H 50283 2 17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.795467 0.020627 . . . 134 ILE N . 134 ILE H 50283 2 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.784223 0.020406 . . . 135 LEU N . 135 LEU H 50283 2 19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.795545 0.014960 . . . 136 GLY N . 136 GLY H 50283 2 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.805936 0.018804 . . . 137 THR N . 137 THR H 50283 2 21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.764597 0.017774 . . . 138 VAL N . 138 VAL H 50283 2 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.794233 0.021474 . . . 139 LYS N . 139 LYS H 50283 2 23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.763488 0.184079 . . . 141 ASN N . 141 ASN H 50283 2 24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.682819 0.010593 . . . 142 ALA N . 142 ALA H 50283 2 25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.797125 0.027643 . . . 143 ASN N . 143 ASN H 50283 2 26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.797342 0.019968 . . . 144 ARG N . 144 ARG H 50283 2 27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.796890 0.021003 . . . 145 ILE N . 145 ILE H 50283 2 28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.794217 0.017515 . . . 146 ALA N . 146 ALA H 50283 2 29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.789615 0.026897 . . . 147 LEU N . 147 LEU H 50283 2 30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.806823 0.019397 . . . 148 ASP N . 148 ASP H 50283 2 31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.894624 0.138006 . . . 149 PHE N . 149 PHE H 50283 2 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.797192 0.020872 . . . 150 GLN N . 150 GLN H 50283 2 33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.810591 0.023339 . . . 151 ARG N . 151 ARG H 50283 2 34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.787548 0.016464 . . . 154 ASP N . 154 ASP H 50283 2 35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.778239 0.022230 . . . 155 VAL N . 155 VAL H 50283 2 36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.790099 0.017701 . . . 156 ALA N . 156 ALA H 50283 2 37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.804373 0.019154 . . . 157 PHE N . 157 PHE H 50283 2 38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.818719 0.028719 . . . 158 HIS N . 158 HIS H 50283 2 39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.797563 0.023688 . . . 159 PHE N . 159 PHE H 50283 2 40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.767855 0.022285 . . . 160 ASN N . 160 ASN H 50283 2 41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.816173 0.030659 . . . 162 ARG N . 162 ARG H 50283 2 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.772738 0.025973 . . . 163 PHE N . 163 PHE H 50283 2 43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.760964 0.019574 . . . 164 ASN N . 164 ASN H 50283 2 44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.740087 0.015670 . . . 165 GLU N . 165 GLU H 50283 2 45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.774026 0.018572 . . . 167 ASN N . 167 ASN H 50283 2 46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.740696 0.015047 . . . 168 ARG N . 168 ARG H 50283 2 47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.736153 0.017710 . . . 169 ARG N . 169 ARG H 50283 2 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.785838 0.017587 . . . 170 VAL N . 170 VAL H 50283 2 49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.788620 0.021471 . . . 171 ILE N . 171 ILE H 50283 2 50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.777154 0.021093 . . . 172 VAL N . 172 VAL H 50283 2 51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.802900 0.025172 . . . 173 CYS N . 173 CYS H 50283 2 52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.818753 0.017458 . . . 174 ASN N . 174 ASN H 50283 2 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.808777 0.022745 . . . 175 THR N . 175 THR H 50283 2 54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.802832 0.021943 . . . 176 LYS N . 176 LYS H 50283 2 55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.795370 0.020085 . . . 177 LEU N . 177 LEU H 50283 2 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.801508 0.017699 . . . 178 ASP N . 178 ASP H 50283 2 57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.785903 0.017416 . . . 179 ASN N . 179 ASN H 50283 2 58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.767972 0.009219 . . . 180 ASN N . 180 ASN H 50283 2 59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.809074 0.024703 . . . 181 TRP N . 181 TRP H 50283 2 60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.797668 0.019870 . . . 182 GLY N . 182 GLY H 50283 2 61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.843071 0.027549 . . . 183 ARG N . 183 ARG H 50283 2 62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.777191 0.016438 . . . 184 GLU N . 184 GLU H 50283 2 63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.800777 0.020581 . . . 185 GLU N . 185 GLU H 50283 2 64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.757342 0.071227 . . . 186 ARG N . 186 ARG H 50283 2 65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.799777 0.021099 . . . 187 GLN N . 187 GLN H 50283 2 66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.783543 0.019748 . . . 189 VAL N . 189 VAL H 50283 2 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.794904 0.033846 . . . 190 PHE N . 190 PHE H 50283 2 68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.751265 0.014498 . . . 192 PHE N . 192 PHE H 50283 2 69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.799697 0.015478 . . . 193 GLU N . 193 GLU H 50283 2 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.750119 0.039171 . . . 194 SER N . 194 SER H 50283 2 71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.804190 0.021889 . . . 195 GLY N . 195 GLY H 50283 2 72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.703645 0.015203 . . . 196 LYS N . 196 LYS H 50283 2 73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.783583 0.016473 . . . 198 PHE N . 198 PHE H 50283 2 74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.783067 0.021749 . . . 199 LYS N . 199 LYS H 50283 2 75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.823587 0.021453 . . . 200 ILE N . 200 ILE H 50283 2 76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.812999 0.012695 . . . 201 GLN N . 201 GLN H 50283 2 77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.794541 0.022727 . . . 202 VAL N . 202 VAL H 50283 2 78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.799231 0.025023 . . . 203 LEU N . 203 LEU H 50283 2 79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.801569 0.022974 . . . 204 VAL N . 204 VAL H 50283 2 80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.836482 0.022114 . . . 205 GLU N . 205 GLU H 50283 2 81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.813325 0.047295 . . . 207 ASP N . 207 ASP H 50283 2 82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.804117 0.022157 . . . 208 HIS N . 208 HIS H 50283 2 83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.795996 0.023432 . . . 209 PHE N . 209 PHE H 50283 2 84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.794016 0.026340 . . . 210 LYS N . 210 LYS H 50283 2 85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.823199 0.052486 . . . 211 VAL N . 211 VAL H 50283 2 86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.825634 0.019835 . . . 212 ALA N . 212 ALA H 50283 2 87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.788363 0.020199 . . . 213 VAL N . 213 VAL H 50283 2 88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.809685 0.021172 . . . 214 ASN N . 214 ASN H 50283 2 89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.817418 0.019465 . . . 215 ASP N . 215 ASP H 50283 2 90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.782989 0.013938 . . . 216 ALA N . 216 ALA H 50283 2 91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.785147 0.017219 . . . 218 LEU N . 218 LEU H 50283 2 92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.843206 0.026868 . . . 219 LEU N . 219 LEU H 50283 2 93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.814586 0.021525 . . . 220 GLN N . 220 GLN H 50283 2 94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.807813 0.022957 . . . 221 TYR N . 221 TYR H 50283 2 95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.811920 0.015521 . . . 222 ASN N . 222 ASN H 50283 2 96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.783593 0.016503 . . . 223 HIS N . 223 HIS H 50283 2 97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.817939 0.035548 . . . 224 ARG N . 224 ARG H 50283 2 98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.740176 0.000530 . . . 225 VAL N . 225 VAL H 50283 2 99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.720362 0.060525 . . . 227 LYS N . 227 LYS H 50283 2 100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.739767 0.018167 . . . 228 LEU N . 228 LEU H 50283 2 101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.789782 0.015478 . . . 229 ASN N . 229 ASN H 50283 2 102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.849646 0.020536 . . . 230 GLU N . 230 GLU H 50283 2 103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.811357 0.019781 . . . 231 ILE N . 231 ILE H 50283 2 104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.678548 0.017495 . . . 232 SER N . 232 SER H 50283 2 105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.815601 0.015974 . . . 233 LYS N . 233 LYS H 50283 2 106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.775681 0.022302 . . . 234 LEU N . 234 LEU H 50283 2 107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.774284 0.021693 . . . 235 GLY N . 235 GLY H 50283 2 108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.809744 0.025093 . . . 236 ILE N . 236 ILE H 50283 2 109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.794123 0.013928 . . . 237 SER N . 237 SER H 50283 2 110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.787230 0.022704 . . . 238 GLY N . 238 GLY H 50283 2 111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.781441 0.019880 . . . 239 ASP N . 239 ASP H 50283 2 112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.809564 0.021252 . . . 240 ILE N . 240 ILE H 50283 2 113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.775422 0.022441 . . . 241 ASP N . 241 ASP H 50283 2 114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.769024 0.021830 . . . 242 LEU N . 242 LEU H 50283 2 115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.777623 0.027119 . . . 243 THR N . 243 THR H 50283 2 116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.792272 0.017789 . . . 244 SER N . 244 SER H 50283 2 117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.790564 0.018238 . . . 245 ALA N . 245 ALA H 50283 2 118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.810656 0.015708 . . . 246 SER N . 246 SER H 50283 2 119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.807212 0.016206 . . . 247 TYR N . 247 TYR H 50283 2 120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.794220 0.016575 . . . 248 THR N . 248 THR H 50283 2 121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.741177 0.018361 . . . 249 MET N . 249 MET H 50283 2 122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.782030 0.019638 . . . 250 ILE N . 250 ILE H 50283 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 50283 _Heteronucl_NOE_list.ID 3 _Heteronucl_NOE_list.Name 'M-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' . . . 50283 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 . . 50283 3 3 $software_3 . . 50283 3 4 $software_4 . . 50283 3 5 $software_5 . . 50283 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 0.456006 0.038271 . . . 114 LEU N . 114 LEU H 50283 3 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.706855 0.006088 . . . 115 ILE N . 115 ILE H 50283 3 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.722726 0.007435 . . . 116 VAL N . 116 VAL H 50283 3 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.840101 0.008798 . . . 118 TYR N . 118 TYR H 50283 3 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.839421 0.011274 . . . 119 ASN N . 119 ASN H 50283 3 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.833870 0.008368 . . . 120 LEU N . 120 LEU H 50283 3 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.831063 0.008077 . . . 122 LEU N . 122 LEU H 50283 3 8 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.842474 0.007495 . . . 125 GLY N . 125 GLY H 50283 3 9 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.802334 0.007796 . . . 126 VAL N . 126 VAL H 50283 3 10 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.812767 0.008340 . . . 127 VAL N . 127 VAL H 50283 3 11 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.842794 0.009319 . . . 129 ARG N . 129 ARG H 50283 3 12 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.835777 0.007533 . . . 130 MET N . 130 MET H 50283 3 13 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.848024 0.009682 . . . 131 LEU N . 131 LEU H 50283 3 14 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.848460 0.009357 . . . 132 ILE N . 132 ILE H 50283 3 15 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.861594 0.007578 . . . 133 THR N . 133 THR H 50283 3 16 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.846631 0.008438 . . . 134 ILE N . 134 ILE H 50283 3 17 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.861781 0.008451 . . . 135 LEU N . 135 LEU H 50283 3 18 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.826284 0.007114 . . . 136 GLY N . 136 GLY H 50283 3 19 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.836189 0.008052 . . . 137 THR N . 137 THR H 50283 3 20 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.862256 0.008095 . . . 138 VAL N . 138 VAL H 50283 3 21 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.854336 0.009137 . . . 139 LYS N . 139 LYS H 50283 3 22 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.762770 0.055824 . . . 141 ASN N . 141 ASN H 50283 3 23 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.739673 0.005515 . . . 142 ALA N . 142 ALA H 50283 3 24 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.829000 0.010603 . . . 143 ASN N . 143 ASN H 50283 3 25 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.853202 0.008637 . . . 144 ARG N . 144 ARG H 50283 3 26 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.849498 0.008630 . . . 145 ILE N . 145 ILE H 50283 3 27 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.861780 0.007699 . . . 146 ALA N . 146 ALA H 50283 3 28 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.839418 0.009827 . . . 147 LEU N . 147 LEU H 50283 3 29 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.842378 0.008133 . . . 148 ASP N . 148 ASP H 50283 3 30 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.835098 0.007803 . . . 149 PHE N . 149 PHE H 50283 3 31 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.839791 0.008432 . . . 150 GLN N . 150 GLN H 50283 3 32 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.835906 0.008807 . . . 151 ARG N . 151 ARG H 50283 3 33 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.842327 0.007032 . . . 154 ASP N . 154 ASP H 50283 3 34 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.842628 0.009438 . . . 155 VAL N . 155 VAL H 50283 3 35 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.819443 0.006299 . . . 156 ALA N . 156 ALA H 50283 3 36 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.853078 0.008053 . . . 157 PHE N . 157 PHE H 50283 3 37 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.845235 0.011853 . . . 158 HIS N . 158 HIS H 50283 3 38 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.855319 0.009159 . . . 159 PHE N . 159 PHE H 50283 3 39 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.861723 0.009371 . . . 160 ASN N . 160 ASN H 50283 3 40 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.839481 0.009207 . . . 162 ARG N . 162 ARG H 50283 3 41 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.852043 0.010768 . . . 163 PHE N . 163 PHE H 50283 3 42 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.815726 0.008665 . . . 164 ASN N . 164 ASN H 50283 3 43 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.802512 0.006952 . . . 165 GLU N . 165 GLU H 50283 3 44 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.789756 0.008154 . . . 167 ASN N . 167 ASN H 50283 3 45 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.805483 0.006335 . . . 168 ARG N . 168 ARG H 50283 3 46 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.792654 0.007481 . . . 169 ARG N . 169 ARG H 50283 3 47 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.836868 0.007796 . . . 170 VAL N . 170 VAL H 50283 3 48 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.821819 0.008205 . . . 171 ILE N . 171 ILE H 50283 3 49 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.859340 0.009026 . . . 172 VAL N . 172 VAL H 50283 3 50 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.867695 0.010954 . . . 173 CYS N . 173 CYS H 50283 3 51 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.871583 0.007848 . . . 174 ASN N . 174 ASN H 50283 3 52 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.842661 0.008993 . . . 175 THR N . 175 THR H 50283 3 53 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.870375 0.009921 . . . 176 LYS N . 176 LYS H 50283 3 54 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.834496 0.007959 . . . 177 LEU N . 177 LEU H 50283 3 55 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.842870 0.007644 . . . 178 ASP N . 178 ASP H 50283 3 56 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.836590 0.008480 . . . 179 ASN N . 179 ASN H 50283 3 57 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.820704 0.006068 . . . 180 ASN N . 180 ASN H 50283 3 58 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.853909 0.010566 . . . 181 TRP N . 181 TRP H 50283 3 59 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.849223 0.008248 . . . 182 GLY N . 182 GLY H 50283 3 60 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.861269 0.010794 . . . 183 ARG N . 183 ARG H 50283 3 61 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.836571 0.007373 . . . 184 GLU N . 184 GLU H 50283 3 62 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.835691 0.008531 . . . 185 GLU N . 185 GLU H 50283 3 63 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.817087 0.030307 . . . 186 ARG N . 186 ARG H 50283 3 64 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.834970 0.008406 . . . 187 GLN N . 187 GLN H 50283 3 65 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.814092 0.008607 . . . 189 VAL N . 189 VAL H 50283 3 66 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.812020 0.012080 . . . 190 PHE N . 190 PHE H 50283 3 67 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.811134 0.009362 . . . 192 PHE N . 192 PHE H 50283 3 68 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.861497 0.007070 . . . 193 GLU N . 193 GLU H 50283 3 69 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.783711 0.017058 . . . 194 SER N . 194 SER H 50283 3 70 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.783208 0.008436 . . . 195 GLY N . 195 GLY H 50283 3 71 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.836328 0.007455 . . . 196 LYS N . 196 LYS H 50283 3 72 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.832730 0.007342 . . . 198 PHE N . 198 PHE H 50283 3 73 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.837324 0.008583 . . . 199 LYS N . 199 LYS H 50283 3 74 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.857280 0.008621 . . . 200 ILE N . 200 ILE H 50283 3 75 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.851706 0.004554 . . . 201 GLN N . 201 GLN H 50283 3 76 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.837326 0.009133 . . . 202 VAL N . 202 VAL H 50283 3 77 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.855980 0.012744 . . . 203 LEU N . 203 LEU H 50283 3 78 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.854889 0.011222 . . . 204 VAL N . 204 VAL H 50283 3 79 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.833552 0.009371 . . . 205 GLU N . 205 GLU H 50283 3 80 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.857397 0.025317 . . . 207 ASP N . 207 ASP H 50283 3 81 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.867805 0.013315 . . . 208 HIS N . 208 HIS H 50283 3 82 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.835638 0.010144 . . . 209 PHE N . 209 PHE H 50283 3 83 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.841736 0.011087 . . . 210 LYS N . 210 LYS H 50283 3 84 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.842030 0.012110 . . . 211 VAL N . 211 VAL H 50283 3 85 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.854892 0.008446 . . . 212 ALA N . 212 ALA H 50283 3 86 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.835337 0.008441 . . . 213 VAL N . 213 VAL H 50283 3 87 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.848033 0.008610 . . . 214 ASN N . 214 ASN H 50283 3 88 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.852795 0.008989 . . . 215 ASP N . 215 ASP H 50283 3 89 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.834434 0.006297 . . . 216 ALA N . 216 ALA H 50283 3 90 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.885715 0.007544 . . . 218 LEU N . 218 LEU H 50283 3 91 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.857039 0.011456 . . . 219 LEU N . 219 LEU H 50283 3 92 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.851676 0.008932 . . . 220 GLN N . 220 GLN H 50283 3 93 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.818638 0.008598 . . . 221 TYR N . 221 TYR H 50283 3 94 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.854379 0.007858 . . . 222 ASN N . 222 ASN H 50283 3 95 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.866951 0.008002 . . . 223 HIS N . 223 HIS H 50283 3 96 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.829154 0.012319 . . . 224 ARG N . 224 ARG H 50283 3 97 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.795348 0.009539 . . . 225 VAL N . 225 VAL H 50283 3 98 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.859605 0.026416 . . . 227 LYS N . 227 LYS H 50283 3 99 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.805129 0.008039 . . . 228 LEU N . 228 LEU H 50283 3 100 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.842087 0.006895 . . . 229 ASN N . 229 ASN H 50283 3 101 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.840772 0.007872 . . . 230 GLU N . 230 GLU H 50283 3 102 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.846450 0.008346 . . . 231 ILE N . 231 ILE H 50283 3 103 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.726877 0.007501 . . . 232 SER N . 232 SER H 50283 3 104 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.843309 0.006750 . . . 233 LYS N . 233 LYS H 50283 3 105 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.853915 0.008770 . . . 234 LEU N . 234 LEU H 50283 3 106 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.834924 0.009492 . . . 235 GLY N . 235 GLY H 50283 3 107 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.840168 0.009613 . . . 236 ILE N . 236 ILE H 50283 3 108 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.833527 0.006795 . . . 237 SER N . 237 SER H 50283 3 109 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.844041 0.009961 . . . 238 GLY N . 238 GLY H 50283 3 110 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.842287 0.008636 . . . 239 ASP N . 239 ASP H 50283 3 111 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.843312 0.008554 . . . 240 ILE N . 240 ILE H 50283 3 112 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.854157 0.009159 . . . 241 ASP N . 241 ASP H 50283 3 113 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.820518 0.008578 . . . 242 LEU N . 242 LEU H 50283 3 114 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.830440 0.011019 . . . 243 THR N . 243 THR H 50283 3 115 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.837834 0.007649 . . . 244 SER N . 244 SER H 50283 3 116 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.842942 0.007587 . . . 245 ALA N . 245 ALA H 50283 3 117 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.841068 0.006811 . . . 246 SER N . 246 SER H 50283 3 118 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.868700 0.007362 . . . 247 TYR N . 247 TYR H 50283 3 119 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.842348 0.007286 . . . 248 THR N . 248 THR H 50283 3 120 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.794543 0.007830 . . . 249 MET N . 249 MET H 50283 3 121 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.806459 0.007679 . . . 250 ILE N . 250 ILE H 50283 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 50283 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'T1 M-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' . . . 50283 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 . . 50283 1 4 $software_4 . . 50283 1 5 $software_5 . . 50283 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 1.674628 0.030275 . . 114 LEU N 50283 1 2 . 1 1 3 3 ILE N N 15 1.600671 0.005149 . . 115 ILE N 50283 1 3 . 1 1 4 4 VAL N N 15 1.724531 0.008868 . . 116 VAL N 50283 1 4 . 1 1 6 6 TYR N N 15 2.012323 0.010609 . . 118 TYR N 50283 1 5 . 1 1 7 7 ASN N N 15 1.812311 0.019251 . . 119 ASN N 50283 1 6 . 1 1 8 8 LEU N N 15 1.900957 0.006528 . . 120 LEU N 50283 1 7 . 1 1 10 10 LEU N N 15 1.879930 0.009937 . . 122 LEU N 50283 1 8 . 1 1 12 12 GLY N N 15 1.749580 0.096707 . . 124 GLY N 50283 1 9 . 1 1 13 13 GLY N N 15 1.911466 0.014839 . . 125 GLY N 50283 1 10 . 1 1 14 14 VAL N N 15 1.760063 0.005891 . . 126 VAL N 50283 1 11 . 1 1 15 15 VAL N N 15 1.876445 0.007216 . . 127 VAL N 50283 1 12 . 1 1 17 17 ARG N N 15 1.929626 0.005300 . . 129 ARG N 50283 1 13 . 1 1 18 18 MET N N 15 1.942235 0.004638 . . 130 MET N 50283 1 14 . 1 1 19 19 LEU N N 15 1.999076 0.009860 . . 131 LEU N 50283 1 15 . 1 1 20 20 ILE N N 15 1.968742 0.006872 . . 132 ILE N 50283 1 16 . 1 1 21 21 THR N N 15 1.918326 0.007326 . . 133 THR N 50283 1 17 . 1 1 22 22 ILE N N 15 1.952088 0.009286 . . 134 ILE N 50283 1 18 . 1 1 23 23 LEU N N 15 1.973090 0.009210 . . 135 LEU N 50283 1 19 . 1 1 24 24 GLY N N 15 1.989496 0.006015 . . 136 GLY N 50283 1 20 . 1 1 25 25 THR N N 15 1.933505 0.008275 . . 137 THR N 50283 1 21 . 1 1 26 26 VAL N N 15 2.021569 0.015628 . . 138 VAL N 50283 1 22 . 1 1 27 27 LYS N N 15 1.964076 0.006067 . . 139 LYS N 50283 1 23 . 1 1 29 29 ASN N N 15 1.772188 0.025493 . . 141 ASN N 50283 1 24 . 1 1 30 30 ALA N N 15 1.714441 0.003896 . . 142 ALA N 50283 1 25 . 1 1 31 31 ASN N N 15 1.872769 0.015027 . . 143 ASN N 50283 1 26 . 1 1 32 32 ARG N N 15 1.971201 0.009035 . . 144 ARG N 50283 1 27 . 1 1 33 33 ILE N N 15 1.927854 0.006080 . . 145 ILE N 50283 1 28 . 1 1 34 34 ALA N N 15 1.973610 0.005665 . . 146 ALA N 50283 1 29 . 1 1 35 35 LEU N N 15 1.934347 0.008382 . . 147 LEU N 50283 1 30 . 1 1 36 36 ASP N N 15 1.885781 0.007825 . . 148 ASP N 50283 1 31 . 1 1 37 37 PHE N N 15 2.062834 0.029233 . . 149 PHE N 50283 1 32 . 1 1 38 38 GLN N N 15 1.938848 0.011581 . . 150 GLN N 50283 1 33 . 1 1 39 39 ARG N N 15 1.871194 0.006997 . . 151 ARG N 50283 1 34 . 1 1 42 42 ASP N N 15 1.847389 0.004807 . . 154 ASP N 50283 1 35 . 1 1 43 43 VAL N N 15 1.897091 0.006388 . . 155 VAL N 50283 1 36 . 1 1 44 44 ALA N N 15 1.939647 0.006858 . . 156 ALA N 50283 1 37 . 1 1 45 45 PHE N N 15 2.027026 0.011597 . . 157 PHE N 50283 1 38 . 1 1 46 46 HIS N N 15 2.005703 0.016805 . . 158 HIS N 50283 1 39 . 1 1 47 47 PHE N N 15 1.954421 0.013046 . . 159 PHE N 50283 1 40 . 1 1 48 48 ASN N N 15 1.940863 0.006895 . . 160 ASN N 50283 1 41 . 1 1 50 50 ARG N N 15 1.917900 0.018706 . . 162 ARG N 50283 1 42 . 1 1 51 51 PHE N N 15 1.999841 0.005011 . . 163 PHE N 50283 1 43 . 1 1 52 52 ASN N N 15 1.874106 0.014674 . . 164 ASN N 50283 1 44 . 1 1 53 53 GLU N N 15 1.862692 0.009185 . . 165 GLU N 50283 1 45 . 1 1 55 55 ASN N N 15 1.866979 0.009175 . . 167 ASN N 50283 1 46 . 1 1 56 56 ARG N N 15 1.794857 0.004118 . . 168 ARG N 50283 1 47 . 1 1 57 57 ARG N N 15 1.815825 0.010381 . . 169 ARG N 50283 1 48 . 1 1 58 58 VAL N N 15 1.984191 0.009530 . . 170 VAL N 50283 1 49 . 1 1 59 59 ILE N N 15 1.984972 0.007405 . . 171 ILE N 50283 1 50 . 1 1 60 60 VAL N N 15 1.953390 0.008294 . . 172 VAL N 50283 1 51 . 1 1 61 61 CYS N N 15 1.953651 0.010455 . . 173 CYS N 50283 1 52 . 1 1 62 62 ASN N N 15 1.941763 0.011318 . . 174 ASN N 50283 1 53 . 1 1 63 63 THR N N 15 1.826970 0.004098 . . 175 THR N 50283 1 54 . 1 1 64 64 LYS N N 15 1.946767 0.012050 . . 176 LYS N 50283 1 55 . 1 1 65 65 LEU N N 15 1.882960 0.007222 . . 177 LEU N 50283 1 56 . 1 1 66 66 ASP N N 15 1.898613 0.005939 . . 178 ASP N 50283 1 57 . 1 1 67 67 ASN N N 15 1.856987 0.010375 . . 179 ASN N 50283 1 58 . 1 1 68 68 ASN N N 15 1.765048 0.009286 . . 180 ASN N 50283 1 59 . 1 1 69 69 TRP N N 15 1.850839 0.019083 . . 181 TRP N 50283 1 60 . 1 1 70 70 GLY N N 15 1.869882 0.012447 . . 182 GLY N 50283 1 61 . 1 1 71 71 ARG N N 15 1.893292 0.020937 . . 183 ARG N 50283 1 62 . 1 1 72 72 GLU N N 15 1.831435 0.005764 . . 184 GLU N 50283 1 63 . 1 1 73 73 GLU N N 15 1.903717 0.007827 . . 185 GLU N 50283 1 64 . 1 1 74 74 ARG N N 15 1.773598 0.029486 . . 186 ARG N 50283 1 65 . 1 1 75 75 GLN N N 15 1.905294 0.009310 . . 187 GLN N 50283 1 66 . 1 1 77 77 VAL N N 15 1.759070 0.005079 . . 189 VAL N 50283 1 67 . 1 1 78 78 PHE N N 15 1.863365 0.019933 . . 190 PHE N 50283 1 68 . 1 1 80 80 PHE N N 15 1.494351 0.005137 . . 192 PHE N 50283 1 69 . 1 1 81 81 GLU N N 15 1.905894 0.024601 . . 193 GLU N 50283 1 70 . 1 1 82 82 SER N N 15 1.800416 0.030256 . . 194 SER N 50283 1 71 . 1 1 83 83 GLY N N 15 1.877715 0.010669 . . 195 GLY N 50283 1 72 . 1 1 84 84 LYS N N 15 1.886746 0.009006 . . 196 LYS N 50283 1 73 . 1 1 86 86 PHE N N 15 1.940704 0.013397 . . 198 PHE N 50283 1 74 . 1 1 87 87 LYS N N 15 1.943768 0.010644 . . 199 LYS N 50283 1 75 . 1 1 88 88 ILE N N 15 1.933612 0.004602 . . 200 ILE N 50283 1 76 . 1 1 89 89 GLN N N 15 1.918842 0.006703 . . 201 GLN N 50283 1 77 . 1 1 90 90 VAL N N 15 1.887396 0.005913 . . 202 VAL N 50283 1 78 . 1 1 91 91 LEU N N 15 1.968552 0.008508 . . 203 LEU N 50283 1 79 . 1 1 92 92 VAL N N 15 1.986976 0.009499 . . 204 VAL N 50283 1 80 . 1 1 93 93 GLU N N 15 1.915106 0.017028 . . 205 GLU N 50283 1 81 . 1 1 95 95 ASP N N 15 1.953120 0.014903 . . 207 ASP N 50283 1 82 . 1 1 96 96 HIS N N 15 1.948232 0.009753 . . 208 HIS N 50283 1 83 . 1 1 97 97 PHE N N 15 1.917617 0.010416 . . 209 PHE N 50283 1 84 . 1 1 98 98 LYS N N 15 1.906247 0.008236 . . 210 LYS N 50283 1 85 . 1 1 99 99 VAL N N 15 1.918290 0.007114 . . 211 VAL N 50283 1 86 . 1 1 100 100 ALA N N 15 1.980117 0.009358 . . 212 ALA N 50283 1 87 . 1 1 101 101 VAL N N 15 1.940397 0.007611 . . 213 VAL N 50283 1 88 . 1 1 102 102 ASN N N 15 2.010584 0.007851 . . 214 ASN N 50283 1 89 . 1 1 103 103 ASP N N 15 1.938261 0.012072 . . 215 ASP N 50283 1 90 . 1 1 104 104 ALA N N 15 1.829661 0.006958 . . 216 ALA N 50283 1 91 . 1 1 106 106 LEU N N 15 1.987363 0.011929 . . 218 LEU N 50283 1 92 . 1 1 107 107 LEU N N 15 1.962850 0.012357 . . 219 LEU N 50283 1 93 . 1 1 108 108 GLN N N 15 1.927621 0.005155 . . 220 GLN N 50283 1 94 . 1 1 109 109 TYR N N 15 1.859966 0.020282 . . 221 TYR N 50283 1 95 . 1 1 110 110 ASN N N 15 1.881114 0.010842 . . 222 ASN N 50283 1 96 . 1 1 111 111 HIS N N 15 1.883082 0.006002 . . 223 HIS N 50283 1 97 . 1 1 112 112 ARG N N 15 1.834067 0.012893 . . 224 ARG N 50283 1 98 . 1 1 113 113 VAL N N 15 1.616095 0.010563 . . 225 VAL N 50283 1 99 . 1 1 115 115 LYS N N 15 1.673611 0.020827 . . 227 LYS N 50283 1 100 . 1 1 116 116 LEU N N 15 1.867708 0.007586 . . 228 LEU N 50283 1 101 . 1 1 117 117 ASN N N 15 1.945927 0.006097 . . 229 ASN N 50283 1 102 . 1 1 118 118 GLU N N 15 1.981592 0.004847 . . 230 GLU N 50283 1 103 . 1 1 119 119 ILE N N 15 1.953866 0.011025 . . 231 ILE N 50283 1 104 . 1 1 120 120 SER N N 15 1.729475 0.006414 . . 232 SER N 50283 1 105 . 1 1 121 121 LYS N N 15 2.046583 0.005959 . . 233 LYS N 50283 1 106 . 1 1 122 122 LEU N N 15 1.940497 0.005013 . . 234 LEU N 50283 1 107 . 1 1 123 123 GLY N N 15 1.970316 0.006527 . . 235 GLY N 50283 1 108 . 1 1 124 124 ILE N N 15 1.944878 0.012664 . . 236 ILE N 50283 1 109 . 1 1 125 125 SER N N 15 1.886599 0.011661 . . 237 SER N 50283 1 110 . 1 1 126 126 GLY N N 15 1.958205 0.009290 . . 238 GLY N 50283 1 111 . 1 1 127 127 ASP N N 15 1.905031 0.011870 . . 239 ASP N 50283 1 112 . 1 1 128 128 ILE N N 15 1.974839 0.009027 . . 240 ILE N 50283 1 113 . 1 1 129 129 ASP N N 15 2.000251 0.009559 . . 241 ASP N 50283 1 114 . 1 1 130 130 LEU N N 15 1.868790 0.009589 . . 242 LEU N 50283 1 115 . 1 1 131 131 THR N N 15 1.992083 0.011887 . . 243 THR N 50283 1 116 . 1 1 132 132 SER N N 15 1.902788 0.005364 . . 244 SER N 50283 1 117 . 1 1 133 133 ALA N N 15 1.913845 0.007478 . . 245 ALA N 50283 1 118 . 1 1 134 134 SER N N 15 1.926042 0.007990 . . 246 SER N 50283 1 119 . 1 1 135 135 TYR N N 15 1.877874 0.008049 . . 247 TYR N 50283 1 120 . 1 1 136 136 THR N N 15 1.936715 0.004758 . . 248 THR N 50283 1 121 . 1 1 137 137 MET N N 15 1.693089 0.007968 . . 249 MET N 50283 1 122 . 1 1 138 138 ILE N N 15 1.857760 0.008910 . . 250 ILE N 50283 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 50283 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name 'T1 M-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' . . . 50283 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 . . 50283 2 4 $software_4 . . 50283 2 5 $software_5 . . 50283 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 1.552767 0.060502 . . 114 LEU N 50283 2 2 . 1 1 3 3 ILE N N 15 1.351993 0.005075 . . 115 ILE N 50283 2 3 . 1 1 4 4 VAL N N 15 1.447631 0.008612 . . 116 VAL N 50283 2 4 . 1 1 6 6 TYR N N 15 1.662819 0.007381 . . 118 TYR N 50283 2 5 . 1 1 7 7 ASN N N 15 1.579797 0.026867 . . 119 ASN N 50283 2 6 . 1 1 8 8 LEU N N 15 1.595986 0.008354 . . 120 LEU N 50283 2 7 . 1 1 10 10 LEU N N 15 1.554451 0.008075 . . 122 LEU N 50283 2 8 . 1 1 13 13 GLY N N 15 1.656227 0.008284 . . 125 GLY N 50283 2 9 . 1 1 14 14 VAL N N 15 1.496006 0.007063 . . 126 VAL N 50283 2 10 . 1 1 15 15 VAL N N 15 1.545026 0.008406 . . 127 VAL N 50283 2 11 . 1 1 17 17 ARG N N 15 1.585379 0.008298 . . 129 ARG N 50283 2 12 . 1 1 18 18 MET N N 15 1.616053 0.006489 . . 130 MET N 50283 2 13 . 1 1 19 19 LEU N N 15 1.659670 0.006826 . . 131 LEU N 50283 2 14 . 1 1 20 20 ILE N N 15 1.639930 0.010124 . . 132 ILE N 50283 2 15 . 1 1 21 21 THR N N 15 1.597671 0.006269 . . 133 THR N 50283 2 16 . 1 1 22 22 ILE N N 15 1.651805 0.009169 . . 134 ILE N 50283 2 17 . 1 1 23 23 LEU N N 15 1.641656 0.005101 . . 135 LEU N 50283 2 18 . 1 1 24 24 GLY N N 15 1.652785 0.007080 . . 136 GLY N 50283 2 19 . 1 1 25 25 THR N N 15 1.619213 0.008526 . . 137 THR N 50283 2 20 . 1 1 26 26 VAL N N 15 1.707039 0.019028 . . 138 VAL N 50283 2 21 . 1 1 27 27 LYS N N 15 1.653554 0.006966 . . 139 LYS N 50283 2 22 . 1 1 29 29 ASN N N 15 1.651039 0.055875 . . 141 ASN N 50283 2 23 . 1 1 30 30 ALA N N 15 1.508506 0.005764 . . 142 ALA N 50283 2 24 . 1 1 31 31 ASN N N 15 1.562163 0.007921 . . 143 ASN N 50283 2 25 . 1 1 32 32 ARG N N 15 1.652217 0.007118 . . 144 ARG N 50283 2 26 . 1 1 33 33 ILE N N 15 1.615564 0.007242 . . 145 ILE N 50283 2 27 . 1 1 34 34 ALA N N 15 1.636467 0.006018 . . 146 ALA N 50283 2 28 . 1 1 35 35 LEU N N 15 1.593211 0.010464 . . 147 LEU N 50283 2 29 . 1 1 36 36 ASP N N 15 1.552659 0.006294 . . 148 ASP N 50283 2 30 . 1 1 37 37 PHE N N 15 2.830942 0.864968 . . 149 PHE N 50283 2 31 . 1 1 38 38 GLN N N 15 1.608810 0.008260 . . 150 GLN N 50283 2 32 . 1 1 39 39 ARG N N 15 1.556500 0.006972 . . 151 ARG N 50283 2 33 . 1 1 42 42 ASP N N 15 1.602250 0.009426 . . 154 ASP N 50283 2 34 . 1 1 43 43 VAL N N 15 1.588544 0.008815 . . 155 VAL N 50283 2 35 . 1 1 44 44 ALA N N 15 1.611721 0.010296 . . 156 ALA N 50283 2 36 . 1 1 45 45 PHE N N 15 1.695352 0.007606 . . 157 PHE N 50283 2 37 . 1 1 46 46 HIS N N 15 1.711013 0.012541 . . 158 HIS N 50283 2 38 . 1 1 47 47 PHE N N 15 1.644806 0.009977 . . 159 PHE N 50283 2 39 . 1 1 48 48 ASN N N 15 1.633959 0.010212 . . 160 ASN N 50283 2 40 . 1 1 50 50 ARG N N 15 1.748637 0.036266 . . 162 ARG N 50283 2 41 . 1 1 51 51 PHE N N 15 1.671188 0.009479 . . 163 PHE N 50283 2 42 . 1 1 52 52 ASN N N 15 1.639664 0.022206 . . 164 ASN N 50283 2 43 . 1 1 53 53 GLU N N 15 1.596033 0.013212 . . 165 GLU N 50283 2 44 . 1 1 55 55 ASN N N 15 1.655231 0.015212 . . 167 ASN N 50283 2 45 . 1 1 56 56 ARG N N 15 1.550460 0.005425 . . 168 ARG N 50283 2 46 . 1 1 57 57 ARG N N 15 1.534364 0.008530 . . 169 ARG N 50283 2 47 . 1 1 58 58 VAL N N 15 1.656621 0.007870 . . 170 VAL N 50283 2 48 . 1 1 59 59 ILE N N 15 1.668733 0.007903 . . 171 ILE N 50283 2 49 . 1 1 60 60 VAL N N 15 1.647890 0.008627 . . 172 VAL N 50283 2 50 . 1 1 61 61 CYS N N 15 1.642551 0.006665 . . 173 CYS N 50283 2 51 . 1 1 62 62 ASN N N 15 1.650710 0.009617 . . 174 ASN N 50283 2 52 . 1 1 63 63 THR N N 15 1.556194 0.004364 . . 175 THR N 50283 2 53 . 1 1 64 64 LYS N N 15 1.661673 0.006726 . . 176 LYS N 50283 2 54 . 1 1 65 65 LEU N N 15 1.564766 0.008900 . . 177 LEU N 50283 2 55 . 1 1 66 66 ASP N N 15 1.612574 0.008193 . . 178 ASP N 50283 2 56 . 1 1 67 67 ASN N N 15 1.602629 0.008537 . . 179 ASN N 50283 2 57 . 1 1 68 68 ASN N N 15 1.502217 0.006586 . . 180 ASN N 50283 2 58 . 1 1 69 69 TRP N N 15 1.612938 0.023048 . . 181 TRP N 50283 2 59 . 1 1 70 70 GLY N N 15 1.600962 0.009208 . . 182 GLY N 50283 2 60 . 1 1 71 71 ARG N N 15 1.644755 0.027026 . . 183 ARG N 50283 2 61 . 1 1 72 72 GLU N N 15 1.576877 0.005332 . . 184 GLU N 50283 2 62 . 1 1 73 73 GLU N N 15 1.612525 0.007541 . . 185 GLU N 50283 2 63 . 1 1 74 74 ARG N N 15 1.557706 0.035582 . . 186 ARG N 50283 2 64 . 1 1 75 75 GLN N N 15 1.608713 0.003328 . . 187 GLN N 50283 2 65 . 1 1 77 77 VAL N N 15 1.527567 0.004325 . . 189 VAL N 50283 2 66 . 1 1 78 78 PHE N N 15 1.622289 0.031591 . . 190 PHE N 50283 2 67 . 1 1 80 80 PHE N N 15 1.291923 0.006295 . . 192 PHE N 50283 2 68 . 1 1 81 81 GLU N N 15 1.579515 0.043164 . . 193 GLU N 50283 2 69 . 1 1 82 82 SER N N 15 1.585088 0.032707 . . 194 SER N 50283 2 70 . 1 1 83 83 GLY N N 15 1.590097 0.004874 . . 195 GLY N 50283 2 71 . 1 1 84 84 LYS N N 15 1.521294 0.005337 . . 196 LYS N 50283 2 72 . 1 1 86 86 PHE N N 15 1.638948 0.010549 . . 198 PHE N 50283 2 73 . 1 1 87 87 LYS N N 15 1.630179 0.008066 . . 199 LYS N 50283 2 74 . 1 1 88 88 ILE N N 15 1.612583 0.005584 . . 200 ILE N 50283 2 75 . 1 1 89 89 GLN N N 15 1.639161 0.022920 . . 201 GLN N 50283 2 76 . 1 1 90 90 VAL N N 15 1.560011 0.008836 . . 202 VAL N 50283 2 77 . 1 1 91 91 LEU N N 15 1.641412 0.008406 . . 203 LEU N 50283 2 78 . 1 1 92 92 VAL N N 15 1.655485 0.010249 . . 204 VAL N 50283 2 79 . 1 1 93 93 GLU N N 15 1.585212 0.010167 . . 205 GLU N 50283 2 80 . 1 1 95 95 ASP N N 15 1.688189 0.020759 . . 207 ASP N 50283 2 81 . 1 1 96 96 HIS N N 15 1.672918 0.008312 . . 208 HIS N 50283 2 82 . 1 1 97 97 PHE N N 15 1.610556 0.007307 . . 209 PHE N 50283 2 83 . 1 1 98 98 LYS N N 15 1.583927 0.009281 . . 210 LYS N 50283 2 84 . 1 1 99 99 VAL N N 15 1.507654 0.010189 . . 211 VAL N 50283 2 85 . 1 1 100 100 ALA N N 15 1.668180 0.009175 . . 212 ALA N 50283 2 86 . 1 1 101 101 VAL N N 15 1.602052 0.007573 . . 213 VAL N 50283 2 87 . 1 1 102 102 ASN N N 15 1.710485 0.007041 . . 214 ASN N 50283 2 88 . 1 1 103 103 ASP N N 15 1.681095 0.008420 . . 215 ASP N 50283 2 89 . 1 1 104 104 ALA N N 15 1.563292 0.004900 . . 216 ALA N 50283 2 90 . 1 1 106 106 LEU N N 15 1.684573 0.022555 . . 218 LEU N 50283 2 91 . 1 1 107 107 LEU N N 15 1.616041 0.008890 . . 219 LEU N 50283 2 92 . 1 1 108 108 GLN N N 15 1.636730 0.007722 . . 220 GLN N 50283 2 93 . 1 1 109 109 TYR N N 15 1.545683 0.025405 . . 221 TYR N 50283 2 94 . 1 1 110 110 ASN N N 15 1.629278 0.007830 . . 222 ASN N 50283 2 95 . 1 1 111 111 HIS N N 15 1.614748 0.005122 . . 223 HIS N 50283 2 96 . 1 1 112 112 ARG N N 15 1.596108 0.010245 . . 224 ARG N 50283 2 97 . 1 1 113 113 VAL N N 15 1.411109 0.004447 . . 225 VAL N 50283 2 98 . 1 1 115 115 LYS N N 15 1.520479 0.025496 . . 227 LYS N 50283 2 99 . 1 1 116 116 LEU N N 15 1.588613 0.006581 . . 228 LEU N 50283 2 100 . 1 1 117 117 ASN N N 15 1.693764 0.009926 . . 229 ASN N 50283 2 101 . 1 1 118 118 GLU N N 15 1.670867 0.007107 . . 230 GLU N 50283 2 102 . 1 1 119 119 ILE N N 15 1.645204 0.007553 . . 231 ILE N 50283 2 103 . 1 1 120 120 SER N N 15 1.485523 0.006858 . . 232 SER N 50283 2 104 . 1 1 121 121 LYS N N 15 1.726023 0.006614 . . 233 LYS N 50283 2 105 . 1 1 122 122 LEU N N 15 1.614532 0.008618 . . 234 LEU N 50283 2 106 . 1 1 123 123 GLY N N 15 1.627186 0.006875 . . 235 GLY N 50283 2 107 . 1 1 124 124 ILE N N 15 1.610978 0.007162 . . 236 ILE N 50283 2 108 . 1 1 125 125 SER N N 15 1.611958 0.053011 . . 237 SER N 50283 2 109 . 1 1 126 126 GLY N N 15 1.660938 0.010775 . . 238 GLY N 50283 2 110 . 1 1 127 127 ASP N N 15 1.582210 0.009008 . . 239 ASP N 50283 2 111 . 1 1 128 128 ILE N N 15 1.633192 0.006453 . . 240 ILE N 50283 2 112 . 1 1 129 129 ASP N N 15 1.644473 0.006954 . . 241 ASP N 50283 2 113 . 1 1 130 130 LEU N N 15 1.573521 0.007809 . . 242 LEU N 50283 2 114 . 1 1 131 131 THR N N 15 1.694376 0.009093 . . 243 THR N 50283 2 115 . 1 1 132 132 SER N N 15 1.610710 0.005529 . . 244 SER N 50283 2 116 . 1 1 133 133 ALA N N 15 1.636959 0.007161 . . 245 ALA N 50283 2 117 . 1 1 134 134 SER N N 15 1.595998 0.004812 . . 246 SER N 50283 2 118 . 1 1 135 135 TYR N N 15 1.633504 0.005046 . . 247 TYR N 50283 2 119 . 1 1 136 136 THR N N 15 1.628003 0.006390 . . 248 THR N 50283 2 120 . 1 1 137 137 MET N N 15 1.481415 0.014884 . . 249 MET N 50283 2 121 . 1 1 138 138 ILE N N 15 1.562050 0.005286 . . 250 ILE N 50283 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 50283 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Name 'T1 M-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' . . . 50283 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 . . 50283 3 4 $software_4 . . 50283 3 5 $software_5 . . 50283 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 1.046109 0.079316 . . 114 LEU N 50283 3 2 . 1 1 3 3 ILE N N 15 0.977257 0.002293 . . 115 ILE N 50283 3 3 . 1 1 4 4 VAL N N 15 1.055330 0.004170 . . 116 VAL N 50283 3 4 . 1 1 6 6 TYR N N 15 1.177591 0.005637 . . 118 TYR N 50283 3 5 . 1 1 7 7 ASN N N 15 1.099777 0.000447 . . 119 ASN N 50283 3 6 . 1 1 8 8 LEU N N 15 1.109121 0.001973 . . 120 LEU N 50283 3 7 . 1 1 10 10 LEU N N 15 1.052455 0.009076 . . 122 LEU N 50283 3 8 . 1 1 12 12 GLY N N 15 1.090449 0.005369 . . 124 GLY N 50283 3 9 . 1 1 13 13 GLY N N 15 1.156010 0.001400 . . 125 GLY N 50283 3 10 . 1 1 14 14 VAL N N 15 1.066767 0.005462 . . 126 VAL N 50283 3 11 . 1 1 15 15 VAL N N 15 1.092321 0.005284 . . 127 VAL N 50283 3 12 . 1 1 17 17 ARG N N 15 1.090449 0.005369 . . 129 ARG N 50283 3 13 . 1 1 18 18 MET N N 15 1.158994 0.002355 . . 130 MET N 50283 3 14 . 1 1 19 19 LEU N N 15 1.164897 0.002478 . . 131 LEU N 50283 3 15 . 1 1 20 20 ILE N N 15 1.141077 0.004790 . . 132 ILE N 50283 3 16 . 1 1 21 21 THR N N 15 1.095485 0.005136 . . 133 THR N 50283 3 17 . 1 1 22 22 ILE N N 15 1.134285 0.002302 . . 134 ILE N 50283 3 18 . 1 1 23 23 LEU N N 15 1.137473 0.003133 . . 135 LEU N 50283 3 19 . 1 1 24 24 GLY N N 15 1.146521 0.005460 . . 136 GLY N 50283 3 20 . 1 1 25 25 THR N N 15 1.119627 0.007061 . . 137 THR N 50283 3 21 . 1 1 26 26 VAL N N 15 1.188555 0.001794 . . 138 VAL N 50283 3 22 . 1 1 27 27 LYS N N 15 1.172375 0.004196 . . 139 LYS N 50283 3 23 . 1 1 29 29 ASN N N 15 1.013172 0.113224 . . 141 ASN N 50283 3 24 . 1 1 30 30 ALA N N 15 1.096443 0.002894 . . 142 ALA N 50283 3 25 . 1 1 31 31 ASN N N 15 1.081632 0.007793 . . 143 ASN N 50283 3 26 . 1 1 32 32 ARG N N 15 1.174644 0.005083 . . 144 ARG N 50283 3 27 . 1 1 33 33 ILE N N 15 1.098616 0.004751 . . 145 ILE N 50283 3 28 . 1 1 34 34 ALA N N 15 1.159189 0.006178 . . 146 ALA N 50283 3 29 . 1 1 35 35 LEU N N 15 1.091005 0.008499 . . 147 LEU N 50283 3 30 . 1 1 36 36 ASP N N 15 1.044250 0.002752 . . 148 ASP N 50283 3 31 . 1 1 37 37 PHE N N 15 1.107951 0.001165 . . 149 PHE N 50283 3 32 . 1 1 38 38 GLN N N 15 1.107146 0.002488 . . 150 GLN N 50283 3 33 . 1 1 39 39 ARG N N 15 1.075625 0.002009 . . 151 ARG N 50283 3 34 . 1 1 42 42 ASP N N 15 1.117222 0.003968 . . 154 ASP N 50283 3 35 . 1 1 43 43 VAL N N 15 1.069052 0.000072 . . 155 VAL N 50283 3 36 . 1 1 44 44 ALA N N 15 1.132233 0.005506 . . 156 ALA N 50283 3 37 . 1 1 45 45 PHE N N 15 1.184476 0.009205 . . 157 PHE N 50283 3 38 . 1 1 46 46 HIS N N 15 1.170657 0.005233 . . 158 HIS N 50283 3 39 . 1 1 47 47 PHE N N 15 1.126988 0.003844 . . 159 PHE N 50283 3 40 . 1 1 48 48 ASN N N 15 1.103182 0.003850 . . 160 ASN N 50283 3 41 . 1 1 50 50 ARG N N 15 1.106858 0.007662 . . 162 ARG N 50283 3 42 . 1 1 51 51 PHE N N 15 1.126476 0.001153 . . 163 PHE N 50283 3 43 . 1 1 52 52 ASN N N 15 1.158409 0.007282 . . 164 ASN N 50283 3 44 . 1 1 53 53 GLU N N 15 1.153872 0.009377 . . 165 GLU N 50283 3 45 . 1 1 55 55 ASN N N 15 1.168174 0.006805 . . 167 ASN N 50283 3 46 . 1 1 56 56 ARG N N 15 1.101801 0.006231 . . 168 ARG N 50283 3 47 . 1 1 57 57 ARG N N 15 1.074587 0.004356 . . 169 ARG N 50283 3 48 . 1 1 58 58 VAL N N 15 1.169045 0.000182 . . 170 VAL N 50283 3 49 . 1 1 59 59 ILE N N 15 1.162290 0.009137 . . 171 ILE N 50283 3 50 . 1 1 60 60 VAL N N 15 1.116722 0.001093 . . 172 VAL N 50283 3 51 . 1 1 61 61 CYS N N 15 1.125180 0.003134 . . 173 CYS N 50283 3 52 . 1 1 62 62 ASN N N 15 1.120793 0.000988 . . 174 ASN N 50283 3 53 . 1 1 63 63 THR N N 15 1.040080 0.005342 . . 175 THR N 50283 3 54 . 1 1 64 64 LYS N N 15 1.138307 0.000970 . . 176 LYS N 50283 3 55 . 1 1 65 65 LEU N N 15 1.069826 0.007673 . . 177 LEU N 50283 3 56 . 1 1 66 66 ASP N N 15 1.118430 0.003198 . . 178 ASP N 50283 3 57 . 1 1 67 67 ASN N N 15 1.124479 0.001186 . . 179 ASN N 50283 3 58 . 1 1 68 68 ASN N N 15 1.047161 0.003031 . . 180 ASN N 50283 3 59 . 1 1 69 69 TRP N N 15 1.105413 0.011258 . . 181 TRP N 50283 3 60 . 1 1 70 70 GLY N N 15 1.084702 0.003517 . . 182 GLY N 50283 3 61 . 1 1 71 71 ARG N N 15 1.150430 0.018637 . . 183 ARG N 50283 3 62 . 1 1 72 72 GLU N N 15 1.129898 0.007214 . . 184 GLU N 50283 3 63 . 1 1 73 73 GLU N N 15 1.106869 0.006641 . . 185 GLU N 50283 3 64 . 1 1 74 74 ARG N N 15 1.064854 0.002478 . . 186 ARG N 50283 3 65 . 1 1 75 75 GLN N N 15 1.116557 0.003187 . . 187 GLN N 50283 3 66 . 1 1 77 77 VAL N N 15 1.134729 0.000040 . . 189 VAL N 50283 3 67 . 1 1 78 78 PHE N N 15 1.177389 0.013406 . . 190 PHE N 50283 3 68 . 1 1 80 80 PHE N N 15 0.907129 0.009533 . . 192 PHE N 50283 3 69 . 1 1 81 81 GLU N N 15 1.092809 0.004909 . . 193 GLU N 50283 3 70 . 1 1 82 82 SER N N 15 1.127536 0.003978 . . 194 SER N 50283 3 71 . 1 1 83 83 GLY N N 15 1.098578 0.004629 . . 195 GLY N 50283 3 72 . 1 1 84 84 LYS N N 15 1.138701 0.007171 . . 196 LYS N 50283 3 73 . 1 1 86 86 PHE N N 15 1.157194 0.006582 . . 198 PHE N 50283 3 74 . 1 1 87 87 LYS N N 15 1.113966 0.001110 . . 199 LYS N 50283 3 75 . 1 1 88 88 ILE N N 15 1.115371 0.002749 . . 200 ILE N 50283 3 76 . 1 1 89 89 GLN N N 15 1.097370 0.000856 . . 201 GLN N 50283 3 77 . 1 1 90 90 VAL N N 15 1.064843 0.001881 . . 202 VAL N 50283 3 78 . 1 1 91 91 LEU N N 15 1.132725 0.014298 . . 203 LEU N 50283 3 79 . 1 1 92 92 VAL N N 15 1.134346 0.000927 . . 204 VAL N 50283 3 80 . 1 1 93 93 GLU N N 15 1.119874 0.002214 . . 205 GLU N 50283 3 81 . 1 1 95 95 ASP N N 15 1.190263 0.005452 . . 207 ASP N 50283 3 82 . 1 1 96 96 HIS N N 15 1.168864 0.003115 . . 208 HIS N 50283 3 83 . 1 1 97 97 PHE N N 15 1.103223 0.001045 . . 209 PHE N 50283 3 84 . 1 1 98 98 LYS N N 15 1.098133 0.000095 . . 210 LYS N 50283 3 85 . 1 1 99 99 VAL N N 15 1.126098 0.011447 . . 211 VAL N 50283 3 86 . 1 1 100 100 ALA N N 15 1.163824 0.000339 . . 212 ALA N 50283 3 87 . 1 1 101 101 VAL N N 15 1.101991 0.006262 . . 213 VAL N 50283 3 88 . 1 1 102 102 ASN N N 15 1.201816 0.002242 . . 214 ASN N 50283 3 89 . 1 1 103 103 ASP N N 15 1.172977 0.003220 . . 215 ASP N 50283 3 90 . 1 1 104 104 ALA N N 15 1.105527 0.001369 . . 216 ALA N 50283 3 91 . 1 1 106 106 LEU N N 15 1.182986 0.002182 . . 218 LEU N 50283 3 92 . 1 1 107 107 LEU N N 15 1.135580 0.000835 . . 219 LEU N 50283 3 93 . 1 1 108 108 GLN N N 15 1.159212 0.008413 . . 220 GLN N 50283 3 94 . 1 1 109 109 TYR N N 15 1.096701 0.001549 . . 221 TYR N 50283 3 95 . 1 1 110 110 ASN N N 15 1.116123 0.002435 . . 222 ASN N 50283 3 96 . 1 1 111 111 HIS N N 15 1.104883 0.005487 . . 223 HIS N 50283 3 97 . 1 1 112 112 ARG N N 15 1.108511 0.001869 . . 224 ARG N 50283 3 98 . 1 1 113 113 VAL N N 15 0.949524 0.005120 . . 225 VAL N 50283 3 99 . 1 1 115 115 LYS N N 15 1.057542 0.009690 . . 227 LYS N 50283 3 100 . 1 1 116 116 LEU N N 15 1.141062 0.001325 . . 228 LEU N 50283 3 101 . 1 1 117 117 ASN N N 15 1.230387 0.004981 . . 229 ASN N 50283 3 102 . 1 1 118 118 GLU N N 15 1.177384 0.010412 . . 230 GLU N 50283 3 103 . 1 1 119 119 ILE N N 15 1.117821 0.003468 . . 231 ILE N 50283 3 104 . 1 1 120 120 SER N N 15 1.034161 0.003421 . . 232 SER N 50283 3 105 . 1 1 121 121 LYS N N 15 1.240871 0.007526 . . 233 LYS N 50283 3 106 . 1 1 122 122 LEU N N 15 1.125871 0.000547 . . 234 LEU N 50283 3 107 . 1 1 123 123 GLY N N 15 1.135862 0.004692 . . 235 GLY N 50283 3 108 . 1 1 124 124 ILE N N 15 1.107850 0.002311 . . 236 ILE N 50283 3 109 . 1 1 125 125 SER N N 15 1.121526 0.001073 . . 237 SER N 50283 3 110 . 1 1 126 126 GLY N N 15 1.174100 0.001118 . . 238 GLY N 50283 3 111 . 1 1 127 127 ASP N N 15 1.079826 0.003883 . . 239 ASP N 50283 3 112 . 1 1 128 128 ILE N N 15 1.137100 0.003792 . . 240 ILE N 50283 3 113 . 1 1 129 129 ASP N N 15 1.138686 0.011105 . . 241 ASP N 50283 3 114 . 1 1 130 130 LEU N N 15 1.115451 0.002752 . . 242 LEU N 50283 3 115 . 1 1 131 131 THR N N 15 1.174066 0.001725 . . 243 THR N 50283 3 116 . 1 1 132 132 SER N N 15 1.138881 0.000890 . . 244 SER N 50283 3 117 . 1 1 133 133 ALA N N 15 1.160869 0.008656 . . 245 ALA N 50283 3 118 . 1 1 134 134 SER N N 15 1.103395 0.006422 . . 246 SER N 50283 3 119 . 1 1 135 135 TYR N N 15 1.167392 0.001578 . . 247 TYR N 50283 3 120 . 1 1 136 136 THR N N 15 1.123549 0.002007 . . 248 THR N 50283 3 121 . 1 1 137 137 MET N N 15 1.063910 0.005913 . . 249 MET N 50283 3 122 . 1 1 138 138 ILE N N 15 1.117355 0.001931 . . 250 ILE N 50283 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 50283 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'T2 M-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' . . . 50283 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 . . 50283 1 4 $software_4 . . 50283 1 5 $software_5 . . 50283 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 8.637470 0.386238 . . . . 114 LEU N 50283 1 2 . 1 1 3 3 ILE N N 15 7.603614 0.025519 . . . . 115 ILE N 50283 1 3 . 1 1 4 4 VAL N N 15 8.143566 0.027015 . . . . 116 VAL N 50283 1 4 . 1 1 6 6 TYR N N 15 9.392473 0.078221 . . . . 118 TYR N 50283 1 5 . 1 1 7 7 ASN N N 15 9.125473 0.078719 . . . . 119 ASN N 50283 1 6 . 1 1 8 8 LEU N N 15 9.075658 0.083931 . . . . 120 LEU N 50283 1 7 . 1 1 10 10 LEU N N 15 8.891617 0.060273 . . . . 122 LEU N 50283 1 8 . 1 1 12 12 GLY N N 15 11.51119 0.256796 . . . . 124 GLY N 50283 1 9 . 1 1 13 13 GLY N N 15 9.376913 0.069459 . . . . 125 GLY N 50283 1 10 . 1 1 14 14 VAL N N 15 8.538497 0.098461 . . . . 126 VAL N 50283 1 11 . 1 1 15 15 VAL N N 15 9.805729 0.062177 . . . . 127 VAL N 50283 1 12 . 1 1 17 17 ARG N N 15 9.487088 0.040765 . . . . 129 ARG N 50283 1 13 . 1 1 18 18 MET N N 15 9.385733 0.054565 . . . . 130 MET N 50283 1 14 . 1 1 19 19 LEU N N 15 9.924463 0.067193 . . . . 131 LEU N 50283 1 15 . 1 1 20 20 ILE N N 15 9.346216 0.071500 . . . . 132 ILE N 50283 1 16 . 1 1 21 21 THR N N 15 10.25985 0.099432 . . . . 133 THR N 50283 1 17 . 1 1 22 22 ILE N N 15 9.243909 0.064914 . . . . 134 ILE N 50283 1 18 . 1 1 23 23 LEU N N 15 9.332025 0.037413 . . . . 135 LEU N 50283 1 19 . 1 1 24 24 GLY N N 15 8.948103 0.110670 . . . . 136 GLY N 50283 1 20 . 1 1 25 25 THR N N 15 8.975025 0.067722 . . . . 137 THR N 50283 1 21 . 1 1 26 26 VAL N N 15 9.431955 0.046444 . . . . 138 VAL N 50283 1 22 . 1 1 27 27 LYS N N 15 9.721223 0.106826 . . . . 139 LYS N 50283 1 23 . 1 1 29 29 ASN N N 15 10.21278 0.256433 . . . . 141 ASN N 50283 1 24 . 1 1 30 30 ALA N N 15 8.265845 0.060412 . . . . 142 ALA N 50283 1 25 . 1 1 31 31 ASN N N 15 8.968055 0.093948 . . . . 143 ASN N 50283 1 26 . 1 1 32 32 ARG N N 15 9.501830 0.074281 . . . . 144 ARG N 50283 1 27 . 1 1 33 33 ILE N N 15 9.189882 0.034289 . . . . 145 ILE N 50283 1 28 . 1 1 34 34 ALA N N 15 9.335926 0.062460 . . . . 146 ALA N 50283 1 29 . 1 1 35 35 LEU N N 15 9.324865 0.066990 . . . . 147 LEU N 50283 1 30 . 1 1 36 36 ASP N N 15 8.870333 0.042222 . . . . 148 ASP N 50283 1 31 . 1 1 37 37 PHE N N 15 9.446808 0.093435 . . . . 149 PHE N 50283 1 32 . 1 1 38 38 GLN N N 15 9.248963 0.083520 . . . . 150 GLN N 50283 1 33 . 1 1 39 39 ARG N N 15 9.637583 0.040172 . . . . 151 ARG N 50283 1 34 . 1 1 42 42 ASP N N 15 9.779875 0.118876 . . . . 154 ASP N 50283 1 35 . 1 1 43 43 VAL N N 15 9.285571 0.092051 . . . . 155 VAL N 50283 1 36 . 1 1 44 44 ALA N N 15 9.892333 0.040867 . . . . 156 ALA N 50283 1 37 . 1 1 45 45 PHE N N 15 9.502218 0.079871 . . . . 157 PHE N 50283 1 38 . 1 1 46 46 HIS N N 15 9.848423 0.114844 . . . . 158 HIS N 50283 1 39 . 1 1 47 47 PHE N N 15 9.301881 0.091831 . . . . 159 PHE N 50283 1 40 . 1 1 48 48 ASN N N 15 9.567417 0.064846 . . . . 160 ASN N 50283 1 41 . 1 1 50 50 ARG N N 15 9.617738 0.109447 . . . . 162 ARG N 50283 1 42 . 1 1 51 51 PHE N N 15 9.328223 0.090166 . . . . 163 PHE N 50283 1 43 . 1 1 52 52 ASN N N 15 9.639323 0.098673 . . . . 164 ASN N 50283 1 44 . 1 1 53 53 GLU N N 15 8.779031 0.064827 . . . . 165 GLU N 50283 1 45 . 1 1 55 55 ASN N N 15 8.868139 0.129181 . . . . 167 ASN N 50283 1 46 . 1 1 56 56 ARG N N 15 8.656765 0.063701 . . . . 168 ARG N 50283 1 47 . 1 1 57 57 ARG N N 15 8.319611 0.068658 . . . . 169 ARG N 50283 1 48 . 1 1 58 58 VAL N N 15 9.236187 0.055589 . . . . 170 VAL N 50283 1 49 . 1 1 59 59 ILE N N 15 9.130043 0.061746 . . . . 171 ILE N 50283 1 50 . 1 1 60 60 VAL N N 15 9.255808 0.067248 . . . . 172 VAL N 50283 1 51 . 1 1 61 61 CYS N N 15 9.606431 0.094553 . . . . 173 CYS N 50283 1 52 . 1 1 62 62 ASN N N 15 9.645903 0.089327 . . . . 174 ASN N 50283 1 53 . 1 1 63 63 THR N N 15 9.470445 0.107960 . . . . 175 THR N 50283 1 54 . 1 1 64 64 LYS N N 15 9.736423 0.090770 . . . . 176 LYS N 50283 1 55 . 1 1 65 65 LEU N N 15 9.478846 0.025190 . . . . 177 LEU N 50283 1 56 . 1 1 66 66 ASP N N 15 9.275319 0.075193 . . . . 178 ASP N 50283 1 57 . 1 1 67 67 ASN N N 15 9.744968 0.041390 . . . . 179 ASN N 50283 1 58 . 1 1 68 68 ASN N N 15 9.107745 0.088139 . . . . 180 ASN N 50283 1 59 . 1 1 69 69 TRP N N 15 9.640377 0.141905 . . . . 181 TRP N 50283 1 60 . 1 1 70 70 GLY N N 15 9.289180 0.091806 . . . . 182 GLY N 50283 1 61 . 1 1 71 71 ARG N N 15 10.38537 0.115360 . . . . 183 ARG N 50283 1 62 . 1 1 72 72 GLU N N 15 9.371665 0.073763 . . . . 184 GLU N 50283 1 63 . 1 1 73 73 GLU N N 15 9.325890 0.094179 . . . . 185 GLU N 50283 1 64 . 1 1 74 74 ARG N N 15 9.749098 0.215189 . . . . 186 ARG N 50283 1 65 . 1 1 75 75 GLN N N 15 9.243349 0.046232 . . . . 187 GLN N 50283 1 66 . 1 1 77 77 VAL N N 15 10.78914 0.068177 . . . . 189 VAL N 50283 1 67 . 1 1 78 78 PHE N N 15 9.941128 0.172863 . . . . 190 PHE N 50283 1 68 . 1 1 80 80 PHE N N 15 7.137878 0.073638 . . . . 192 PHE N 50283 1 69 . 1 1 81 81 GLU N N 15 9.206531 0.068803 . . . . 193 GLU N 50283 1 70 . 1 1 82 82 SER N N 15 9.673655 0.145464 . . . . 194 SER N 50283 1 71 . 1 1 83 83 GLY N N 15 9.134520 0.050046 . . . . 195 GLY N 50283 1 72 . 1 1 84 84 LYS N N 15 9.059133 0.060554 . . . . 196 LYS N 50283 1 73 . 1 1 86 86 PHE N N 15 9.095080 0.062679 . . . . 198 PHE N 50283 1 74 . 1 1 87 87 LYS N N 15 9.302039 0.049831 . . . . 199 LYS N 50283 1 75 . 1 1 88 88 ILE N N 15 9.108265 0.041372 . . . . 200 ILE N 50283 1 76 . 1 1 89 89 GLN N N 15 9.157444 0.073229 . . . . 201 GLN N 50283 1 77 . 1 1 90 90 VAL N N 15 9.506090 0.029082 . . . . 202 VAL N 50283 1 78 . 1 1 91 91 LEU N N 15 9.605842 0.094024 . . . . 203 LEU N 50283 1 79 . 1 1 92 92 VAL N N 15 10.03034 0.109298 . . . . 204 VAL N 50283 1 80 . 1 1 93 93 GLU N N 15 10.06152 0.135089 . . . . 205 GLU N 50283 1 81 . 1 1 95 95 ASP N N 15 11.63109 0.179424 . . . . 207 ASP N 50283 1 82 . 1 1 96 96 HIS N N 15 11.16506 0.089510 . . . . 208 HIS N 50283 1 83 . 1 1 97 97 PHE N N 15 9.580739 0.052524 . . . . 209 PHE N 50283 1 84 . 1 1 98 98 LYS N N 15 12.53465 0.097638 . . . . 210 LYS N 50283 1 85 . 1 1 99 99 VAL N N 15 18.73453 0.193623 . . . . 211 VAL N 50283 1 86 . 1 1 100 100 ALA N N 15 9.432894 0.109176 . . . . 212 ALA N 50283 1 87 . 1 1 101 101 VAL N N 15 9.668601 0.064924 . . . . 213 VAL N 50283 1 88 . 1 1 102 102 ASN N N 15 9.366815 0.093009 . . . . 214 ASN N 50283 1 89 . 1 1 103 103 ASP N N 15 10.04104 0.100851 . . . . 215 ASP N 50283 1 90 . 1 1 104 104 ALA N N 15 8.766996 0.081154 . . . . 216 ALA N 50283 1 91 . 1 1 106 106 LEU N N 15 9.476894 0.175920 . . . . 218 LEU N 50283 1 92 . 1 1 107 107 LEU N N 15 13.83424 0.150837 . . . . 219 LEU N 50283 1 93 . 1 1 108 108 GLN N N 15 9.820088 0.072874 . . . . 220 GLN N 50283 1 94 . 1 1 109 109 TYR N N 15 9.983706 0.100925 . . . . 221 TYR N 50283 1 95 . 1 1 110 110 ASN N N 15 9.588054 0.128554 . . . . 222 ASN N 50283 1 96 . 1 1 111 111 HIS N N 15 9.367445 0.103883 . . . . 223 HIS N 50283 1 97 . 1 1 112 112 ARG N N 15 9.907006 0.153233 . . . . 224 ARG N 50283 1 98 . 1 1 113 113 VAL N N 15 8.811301 0.096466 . . . . 225 VAL N 50283 1 99 . 1 1 115 115 LYS N N 15 9.409623 0.196479 . . . . 227 LYS N 50283 1 100 . 1 1 116 116 LEU N N 15 8.948763 0.063763 . . . . 228 LEU N 50283 1 101 . 1 1 117 117 ASN N N 15 9.717920 0.090499 . . . . 229 ASN N 50283 1 102 . 1 1 118 118 GLU N N 15 9.435051 0.042669 . . . . 230 GLU N 50283 1 103 . 1 1 119 119 ILE N N 15 9.650272 0.058532 . . . . 231 ILE N 50283 1 104 . 1 1 120 120 SER N N 15 8.301754 0.073567 . . . . 232 SER N 50283 1 105 . 1 1 121 121 LYS N N 15 9.813340 0.045282 . . . . 233 LYS N 50283 1 106 . 1 1 122 122 LEU N N 15 9.219679 0.045377 . . . . 234 LEU N 50283 1 107 . 1 1 123 123 GLY N N 15 9.308339 0.063760 . . . . 235 GLY N 50283 1 108 . 1 1 124 124 ILE N N 15 9.211369 0.047809 . . . . 236 ILE N 50283 1 109 . 1 1 125 125 SER N N 15 9.060378 0.065040 . . . . 237 SER N 50283 1 110 . 1 1 126 126 GLY N N 15 9.040354 0.096798 . . . . 238 GLY N 50283 1 111 . 1 1 127 127 ASP N N 15 9.039530 0.066903 . . . . 239 ASP N 50283 1 112 . 1 1 128 128 ILE N N 15 9.257888 0.040745 . . . . 240 ILE N 50283 1 113 . 1 1 129 129 ASP N N 15 9.155610 0.026430 . . . . 241 ASP N 50283 1 114 . 1 1 130 130 LEU N N 15 8.554686 0.032636 . . . . 242 LEU N 50283 1 115 . 1 1 131 131 THR N N 15 9.502151 0.064291 . . . . 243 THR N 50283 1 116 . 1 1 132 132 SER N N 15 9.024879 0.051005 . . . . 244 SER N 50283 1 117 . 1 1 133 133 ALA N N 15 9.182296 0.052960 . . . . 245 ALA N 50283 1 118 . 1 1 134 134 SER N N 15 9.100136 0.060063 . . . . 246 SER N 50283 1 119 . 1 1 135 135 TYR N N 15 9.062681 0.056654 . . . . 247 TYR N 50283 1 120 . 1 1 136 136 THR N N 15 9.389009 0.039063 . . . . 248 THR N 50283 1 121 . 1 1 137 137 MET N N 15 8.459792 0.114913 . . . . 249 MET N 50283 1 122 . 1 1 138 138 ILE N N 15 8.593906 0.032136 . . . . 250 ILE N 50283 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 50283 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 'T2 M-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' . . . 50283 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 . . 50283 2 4 $software_4 . . 50283 2 5 $software_5 . . 50283 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 7.476001 0.561000 . . . . 114 LEU N 50283 2 2 . 1 1 3 3 ILE N N 15 7.864255 0.041416 . . . . 115 ILE N 50283 2 3 . 1 1 4 4 VAL N N 15 8.381891 0.022140 . . . . 116 VAL N 50283 2 4 . 1 1 6 6 TYR N N 15 9.527678 0.081641 . . . . 118 TYR N 50283 2 5 . 1 1 7 7 ASN N N 15 9.195915 0.112201 . . . . 119 ASN N 50283 2 6 . 1 1 8 8 LEU N N 15 9.240766 0.050327 . . . . 120 LEU N 50283 2 7 . 1 1 10 10 LEU N N 15 9.038690 0.039893 . . . . 122 LEU N 50283 2 8 . 1 1 12 12 GLY N N 15 18.214570 1.448568 . . . . 124 GLY N 50283 2 9 . 1 1 13 13 GLY N N 15 9.607167 0.049908 . . . . 125 GLY N 50283 2 10 . 1 1 14 14 VAL N N 15 9.036715 0.058801 . . . . 126 VAL N 50283 2 11 . 1 1 15 15 VAL N N 15 10.418790 0.031545 . . . . 127 VAL N 50283 2 12 . 1 1 17 17 ARG N N 15 9.659440 0.036685 . . . . 129 ARG N 50283 2 13 . 1 1 18 18 MET N N 15 9.848050 0.034824 . . . . 130 MET N 50283 2 14 . 1 1 19 19 LEU N N 15 10.306130 0.072023 . . . . 131 LEU N 50283 2 15 . 1 1 20 20 ILE N N 15 9.557575 0.025031 . . . . 132 ILE N 50283 2 16 . 1 1 21 21 THR N N 15 10.9535 0.202013 . . . . 133 THR N 50283 2 17 . 1 1 22 22 ILE N N 15 9.377279 0.030953 . . . . 134 ILE N 50283 2 18 . 1 1 23 23 LEU N N 15 9.628485 0.045186 . . . . 135 LEU N 50283 2 19 . 1 1 24 24 GLY N N 15 9.157577 0.080684 . . . . 136 GLY N 50283 2 20 . 1 1 25 25 THR N N 15 9.259241 0.020654 . . . . 137 THR N 50283 2 21 . 1 1 26 26 VAL N N 15 9.946862 0.081255 . . . . 138 VAL N 50283 2 22 . 1 1 27 27 LYS N N 15 10.178030 0.062641 . . . . 139 LYS N 50283 2 23 . 1 1 29 29 ASN N N 15 12.795210 0.576619 . . . . 141 ASN N 50283 2 24 . 1 1 30 30 ALA N N 15 8.658348 0.049701 . . . . 142 ALA N 50283 2 25 . 1 1 31 31 ASN N N 15 9.289363 0.020477 . . . . 143 ASN N 50283 2 26 . 1 1 32 32 ARG N N 15 9.595214 0.051956 . . . . 144 ARG N 50283 2 27 . 1 1 33 33 ILE N N 15 9.368077 0.066199 . . . . 145 ILE N 50283 2 28 . 1 1 34 34 ALA N N 15 9.566975 0.093976 . . . . 146 ALA N 50283 2 29 . 1 1 35 35 LEU N N 15 9.612195 0.054794 . . . . 147 LEU N 50283 2 30 . 1 1 36 36 ASP N N 15 9.089702 0.032629 . . . . 148 ASP N 50283 2 31 . 1 1 37 37 PHE N N 15 9.255008 0.721878 . . . . 149 PHE N 50283 2 32 . 1 1 38 38 GLN N N 15 9.482092 0.040886 . . . . 150 GLN N 50283 2 33 . 1 1 39 39 ARG N N 15 9.856353 0.064243 . . . . 151 ARG N 50283 2 34 . 1 1 42 42 ASP N N 15 10.060040 0.061776 . . . . 154 ASP N 50283 2 35 . 1 1 43 43 VAL N N 15 9.754732 0.074788 . . . . 155 VAL N 50283 2 36 . 1 1 44 44 ALA N N 15 9.98984 0.0923184 . . . . 156 ALA N 50283 2 37 . 1 1 45 45 PHE N N 15 9.995407 0.062946 . . . . 157 PHE N 50283 2 38 . 1 1 46 46 HIS N N 15 10.076240 0.074476 . . . . 158 HIS N 50283 2 39 . 1 1 47 47 PHE N N 15 9.421149 0.089174 . . . . 159 PHE N 50283 2 40 . 1 1 48 48 ASN N N 15 9.666522 0.051709 . . . . 160 ASN N 50283 2 41 . 1 1 50 50 ARG N N 15 10.288260 0.36 . . . . 162 ARG N 50283 2 42 . 1 1 51 51 PHE N N 15 9.415176 0.092066 . . . . 163 PHE N 50283 2 43 . 1 1 52 52 ASN N N 15 10.199140 0.076954 . . . . 164 ASN N 50283 2 44 . 1 1 53 53 GLU N N 15 9.011820 0.109518 . . . . 165 GLU N 50283 2 45 . 1 1 55 55 ASN N N 15 9.048783 0.101943 . . . . 167 ASN N 50283 2 46 . 1 1 56 56 ARG N N 15 8.837369 0.048334 . . . . 168 ARG N 50283 2 47 . 1 1 57 57 ARG N N 15 8.565181 0.042060 . . . . 169 ARG N 50283 2 48 . 1 1 58 58 VAL N N 15 9.477069 0.048642 . . . . 170 VAL N 50283 2 49 . 1 1 59 59 ILE N N 15 9.316867 0.053388 . . . . 171 ILE N 50283 2 50 . 1 1 60 60 VAL N N 15 9.581840 0.027841 . . . . 172 VAL N 50283 2 51 . 1 1 61 61 CYS N N 15 9.549967 0.155044 . . . . 173 CYS N 50283 2 52 . 1 1 62 62 ASN N N 15 9.857067 0.052932 . . . . 174 ASN N 50283 2 53 . 1 1 63 63 THR N N 15 9.535584 0.070461 . . . . 175 THR N 50283 2 54 . 1 1 64 64 LYS N N 15 9.967395 0.062380 . . . . 176 LYS N 50283 2 55 . 1 1 65 65 LEU N N 15 9.606858 0.058606 . . . . 177 LEU N 50283 2 56 . 1 1 66 66 ASP N N 15 9.673383 0.056761 . . . . 178 ASP N 50283 2 57 . 1 1 67 67 ASN N N 15 10.233520 0.075256 . . . . 179 ASN N 50283 2 58 . 1 1 68 68 ASN N N 15 9.393936 0.051337 . . . . 180 ASN N 50283 2 59 . 1 1 69 69 TRP N N 15 10.076140 0.116857 . . . . 181 TRP N 50283 2 60 . 1 1 70 70 GLY N N 15 9.444284 0.046830 . . . . 182 GLY N 50283 2 61 . 1 1 71 71 ARG N N 15 10.786880 0.115542 . . . . 183 ARG N 50283 2 62 . 1 1 72 72 GLU N N 15 9.399518 0.104427 . . . . 184 GLU N 50283 2 63 . 1 1 73 73 GLU N N 15 9.343336 0.060640 . . . . 185 GLU N 50283 2 64 . 1 1 74 74 ARG N N 15 8.974388 0.492019 . . . . 186 ARG N 50283 2 65 . 1 1 75 75 GLN N N 15 9.424944 0.051939 . . . . 187 GLN N 50283 2 66 . 1 1 77 77 VAL N N 15 11.769430 0.115442 . . . . 189 VAL N 50283 2 67 . 1 1 78 78 PHE N N 15 9.841951 0.185644 . . . . 190 PHE N 50283 2 68 . 1 1 80 80 PHE N N 15 7.548348 0.034386 . . . . 192 PHE N 50283 2 69 . 1 1 81 81 GLU N N 15 9.945100 0.105600 . . . . 193 GLU N 50283 2 70 . 1 1 82 82 SER N N 15 9.691596 0.135146 . . . . 194 SER N 50283 2 71 . 1 1 83 83 GLY N N 15 9.393344 0.079114 . . . . 195 GLY N 50283 2 72 . 1 1 84 84 LYS N N 15 9.804515 0.044067 . . . . 196 LYS N 50283 2 73 . 1 1 86 86 PHE N N 15 9.350544 0.053999 . . . . 198 PHE N 50283 2 74 . 1 1 87 87 LYS N N 15 9.789960 0.053511 . . . . 199 LYS N 50283 2 75 . 1 1 88 88 ILE N N 15 9.313919 0.052007 . . . . 200 ILE N 50283 2 76 . 1 1 89 89 GLN N N 15 8.86497 0.257912 . . . . 201 GLN N 50283 2 77 . 1 1 90 90 VAL N N 15 9.914812 0.031610 . . . . 202 VAL N 50283 2 78 . 1 1 91 91 LEU N N 15 9.965231 0.033983 . . . . 203 LEU N 50283 2 79 . 1 1 92 92 VAL N N 15 10.755930 0.039972 . . . . 204 VAL N 50283 2 80 . 1 1 93 93 GLU N N 15 10.442370 0.141654 . . . . 205 GLU N 50283 2 81 . 1 1 95 95 ASP N N 15 13.743140 0.142142 . . . . 207 ASP N 50283 2 82 . 1 1 96 96 HIS N N 15 12.119800 0.061241 . . . . 208 HIS N 50283 2 83 . 1 1 97 97 PHE N N 15 9.838570 0.065007 . . . . 209 PHE N 50283 2 84 . 1 1 98 98 LYS N N 15 15.003040 0.065070 . . . . 210 LYS N 50283 2 85 . 1 1 99 99 VAL N N 15 11.704130 0.286235 . . . . 211 VAL N 50283 2 86 . 1 1 100 100 ALA N N 15 9.801151 0.057793 . . . . 212 ALA N 50283 2 87 . 1 1 101 101 VAL N N 15 10.248580 0.074876 . . . . 213 VAL N 50283 2 88 . 1 1 102 102 ASN N N 15 9.755984 0.085879 . . . . 214 ASN N 50283 2 89 . 1 1 103 103 ASP N N 15 10.651640 0.072669 . . . . 215 ASP N 50283 2 90 . 1 1 104 104 ALA N N 15 9.064412 0.055828 . . . . 216 ALA N 50283 2 91 . 1 1 106 106 LEU N N 15 9.269192 0.273006 . . . . 218 LEU N 50283 2 92 . 1 1 107 107 LEU N N 15 15.392610 0.096741 . . . . 219 LEU N 50283 2 93 . 1 1 108 108 GLN N N 15 10.503450 0.048785 . . . . 220 GLN N 50283 2 94 . 1 1 109 109 TYR N N 15 10.588350 0.223175 . . . . 221 TYR N 50283 2 95 . 1 1 110 110 ASN N N 15 9.895713 0.059912 . . . . 222 ASN N 50283 2 96 . 1 1 111 111 HIS N N 15 9.583161 0.050859 . . . . 223 HIS N 50283 2 97 . 1 1 112 112 ARG N N 15 9.879001 0.101437 . . . . 224 ARG N 50283 2 98 . 1 1 113 113 VAL N N 15 8.811690 0.053109 . . . . 225 VAL N 50283 2 99 . 1 1 115 115 LYS N N 15 9.476026 0.170403 . . . . 227 LYS N 50283 2 100 . 1 1 116 116 LEU N N 15 9.278226 0.058534 . . . . 228 LEU N 50283 2 101 . 1 1 117 117 ASN N N 15 10.009650 0.065442 . . . . 229 ASN N 50283 2 102 . 1 1 118 118 GLU N N 15 9.409670 0.047643 . . . . 230 GLU N 50283 2 103 . 1 1 119 119 ILE N N 15 9.965205 0.079718 . . . . 231 ILE N 50283 2 104 . 1 1 120 120 SER N N 15 8.456033 0.046911 . . . . 232 SER N 50283 2 105 . 1 1 121 121 LYS N N 15 10.304480 0.030551 . . . . 233 LYS N 50283 2 106 . 1 1 122 122 LEU N N 15 9.293074 0.103136 . . . . 234 LEU N 50283 2 107 . 1 1 123 123 GLY N N 15 9.631516 0.035321 . . . . 235 GLY N 50283 2 108 . 1 1 124 124 ILE N N 15 9.478385 0.037235 . . . . 236 ILE N 50283 2 109 . 1 1 125 125 SER N N 15 8.895051 0.156458 . . . . 237 SER N 50283 2 110 . 1 1 126 126 GLY N N 15 9.394015 0.042191 . . . . 238 GLY N 50283 2 111 . 1 1 127 127 ASP N N 15 9.318134 0.045303 . . . . 239 ASP N 50283 2 112 . 1 1 128 128 ILE N N 15 9.607744 0.026025 . . . . 240 ILE N 50283 2 113 . 1 1 129 129 ASP N N 15 9.224947 0.055844 . . . . 241 ASP N 50283 2 114 . 1 1 130 130 LEU N N 15 8.797102 0.053670 . . . . 242 LEU N 50283 2 115 . 1 1 131 131 THR N N 15 9.855020 0.046705 . . . . 243 THR N 50283 2 116 . 1 1 132 132 SER N N 15 9.408918 0.034761 . . . . 244 SER N 50283 2 117 . 1 1 133 133 ALA N N 15 9.443545 0.070046 . . . . 245 ALA N 50283 2 118 . 1 1 134 134 SER N N 15 9.360842 0.048694 . . . . 246 SER N 50283 2 119 . 1 1 135 135 TYR N N 15 9.401270 0.057605 . . . . 247 TYR N 50283 2 120 . 1 1 136 136 THR N N 15 9.629921 0.064043 . . . . 248 THR N 50283 2 121 . 1 1 137 137 MET N N 15 8.648962 0.070489 . . . . 249 MET N 50283 2 122 . 1 1 138 138 ILE N N 15 8.924203 0.056979 . . . . 250 ILE N 50283 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 50283 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Name 'T2 M-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' . . . 50283 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 . . 50283 3 4 $software_4 . . 50283 3 5 $software_5 . . 50283 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 9.007236 0.289648 . . . . 114 LEU N 50283 3 2 . 1 1 3 3 ILE N N 15 8.985443 0.077440 . . . . 115 ILE N 50283 3 3 . 1 1 4 4 VAL N N 15 9.652235 0.029817 . . . . 116 VAL N 50283 3 4 . 1 1 6 6 TYR N N 15 10.497600 0.078123 . . . . 118 TYR N 50283 3 5 . 1 1 7 7 ASN N N 15 10.108150 0.224850 . . . . 119 ASN N 50283 3 6 . 1 1 8 8 LEU N N 15 10.450130 0.230146 . . . . 120 LEU N 50283 3 7 . 1 1 10 10 LEU N N 15 9.999876 0.041615 . . . . 122 LEU N 50283 3 8 . 1 1 13 13 GLY N N 15 11.367050 0.194736 . . . . 125 GLY N 50283 3 9 . 1 1 14 14 VAL N N 15 10.815130 0.157249 . . . . 126 VAL N 50283 3 10 . 1 1 15 15 VAL N N 15 12.198490 0.095973 . . . . 127 VAL N 50283 3 11 . 1 1 17 17 ARG N N 15 10.695780 0.048784 . . . . 129 ARG N 50283 3 12 . 1 1 18 18 MET N N 15 11.445390 0.049010 . . . . 130 MET N 50283 3 13 . 1 1 19 19 LEU N N 15 11.883820 0.444090 . . . . 131 LEU N 50283 3 14 . 1 1 20 20 ILE N N 15 10.764630 0.045149 . . . . 132 ILE N 50283 3 15 . 1 1 21 21 THR N N 15 11.363440 0.417449 . . . . 133 THR N 50283 3 16 . 1 1 22 22 ILE N N 15 11.096750 0.965147 . . . . 134 ILE N 50283 3 17 . 1 1 23 23 LEU N N 15 10.575950 0.073682 . . . . 135 LEU N 50283 3 18 . 1 1 24 24 GLY N N 15 10.877840 0.140488 . . . . 136 GLY N 50283 3 19 . 1 1 25 25 THR N N 15 10.282640 0.105631 . . . . 137 THR N 50283 3 20 . 1 1 26 26 VAL N N 15 11.242860 0.453232 . . . . 138 VAL N 50283 3 21 . 1 1 27 27 LYS N N 15 12.012130 0.404244 . . . . 139 LYS N 50283 3 22 . 1 1 29 29 ASN N N 15 11.330490 0.686372 . . . . 141 ASN N 50283 3 23 . 1 1 30 30 ALA N N 15 10.174580 0.129774 . . . . 142 ALA N 50283 3 24 . 1 1 31 31 ASN N N 15 10.127160 0.100310 . . . . 143 ASN N 50283 3 25 . 1 1 32 32 ARG N N 15 11.077900 0.091128 . . . . 144 ARG N 50283 3 26 . 1 1 33 33 ILE N N 15 10.413830 0.117496 . . . . 145 ILE N 50283 3 27 . 1 1 34 34 ALA N N 15 10.682870 0.125635 . . . . 146 ALA N 50283 3 28 . 1 1 35 35 LEU N N 15 10.473900 0.199151 . . . . 147 LEU N 50283 3 29 . 1 1 36 36 ASP N N 15 10.119190 0.193901 . . . . 148 ASP N 50283 3 30 . 1 1 37 37 PHE N N 15 10.300220 0.266848 . . . . 149 PHE N 50283 3 31 . 1 1 38 38 GLN N N 15 10.409090 0.094785 . . . . 150 GLN N 50283 3 32 . 1 1 39 39 ARG N N 15 10.459640 0.103100 . . . . 151 ARG N 50283 3 33 . 1 1 42 42 ASP N N 15 11.471640 0.207856 . . . . 154 ASP N 50283 3 34 . 1 1 43 43 VAL N N 15 10.605100 0.119100 . . . . 155 VAL N 50283 3 35 . 1 1 44 44 ALA N N 15 11.490410 0.431077 . . . . 156 ALA N 50283 3 36 . 1 1 45 45 PHE N N 15 11.037160 0.182815 . . . . 157 PHE N 50283 3 37 . 1 1 46 46 HIS N N 15 12.104930 1.085739 . . . . 158 HIS N 50283 3 38 . 1 1 47 47 PHE N N 15 10.515500 0.031127 . . . . 159 PHE N 50283 3 39 . 1 1 48 48 ASN N N 15 10.623900 0.069034 . . . . 160 ASN N 50283 3 40 . 1 1 50 50 ARG N N 15 10.451950 0.539073 . . . . 162 ARG N 50283 3 41 . 1 1 51 51 PHE N N 15 10.471020 0.243249 . . . . 163 PHE N 50283 3 42 . 1 1 52 52 ASN N N 15 10.721000 0.265867 . . . . 164 ASN N 50283 3 43 . 1 1 53 53 GLU N N 15 9.804106 0.162757 . . . . 165 GLU N 50283 3 44 . 1 1 55 55 ASN N N 15 10.114300 0.197391 . . . . 167 ASN N 50283 3 45 . 1 1 56 56 ARG N N 15 9.860988 0.160031 . . . . 168 ARG N 50283 3 46 . 1 1 57 57 ARG N N 15 9.660259 0.139076 . . . . 169 ARG N 50283 3 47 . 1 1 58 58 VAL N N 15 10.840220 0.096375 . . . . 170 VAL N 50283 3 48 . 1 1 59 59 ILE N N 15 10.313530 0.103611 . . . . 171 ILE N 50283 3 49 . 1 1 60 60 VAL N N 15 10.717490 0.182866 . . . . 172 VAL N 50283 3 50 . 1 1 61 61 CYS N N 15 10.821680 0.128091 . . . . 173 CYS N 50283 3 51 . 1 1 62 62 ASN N N 15 10.992020 0.110872 . . . . 174 ASN N 50283 3 52 . 1 1 63 63 THR N N 15 10.057510 0.265525 . . . . 175 THR N 50283 3 53 . 1 1 64 64 LYS N N 15 11.803560 0.903231 . . . . 176 LYS N 50283 3 54 . 1 1 65 65 LEU N N 15 10.492840 0.157686 . . . . 177 LEU N 50283 3 55 . 1 1 66 66 ASP N N 15 10.305370 0.322911 . . . . 178 ASP N 50283 3 56 . 1 1 67 67 ASN N N 15 12.188430 0.087295 . . . . 179 ASN N 50283 3 57 . 1 1 68 68 ASN N N 15 10.837900 0.105531 . . . . 180 ASN N 50283 3 58 . 1 1 69 69 TRP N N 15 10.741960 0.367143 . . . . 181 TRP N 50283 3 59 . 1 1 70 70 GLY N N 15 10.651010 0.589149 . . . . 182 GLY N 50283 3 60 . 1 1 71 71 ARG N N 15 11.635900 0.234351 . . . . 183 ARG N 50283 3 61 . 1 1 72 72 GLU N N 15 10.685370 0.153152 . . . . 184 GLU N 50283 3 62 . 1 1 73 73 GLU N N 15 10.357190 0.184574 . . . . 185 GLU N 50283 3 63 . 1 1 74 74 ARG N N 15 10.805770 0.768958 . . . . 186 ARG N 50283 3 64 . 1 1 75 75 GLN N N 15 10.461650 0.097368 . . . . 187 GLN N 50283 3 65 . 1 1 77 77 VAL N N 15 13.663000 0.075190 . . . . 189 VAL N 50283 3 66 . 1 1 78 78 PHE N N 15 10.682250 0.220248 . . . . 190 PHE N 50283 3 67 . 1 1 80 80 PHE N N 15 8.290358 0.154913 . . . . 192 PHE N 50283 3 68 . 1 1 81 81 GLU N N 15 10.710640 0.169959 . . . . 193 GLU N 50283 3 69 . 1 1 82 82 SER N N 15 10.888570 0.168816 . . . . 194 SER N 50283 3 70 . 1 1 83 83 GLY N N 15 10.394450 0.090159 . . . . 195 GLY N 50283 3 71 . 1 1 84 84 LYS N N 15 10.781660 0.162925 . . . . 196 LYS N 50283 3 72 . 1 1 86 86 PHE N N 15 10.559910 0.047718 . . . . 198 PHE N 50283 3 73 . 1 1 87 87 LYS N N 15 10.630190 0.139572 . . . . 199 LYS N 50283 3 74 . 1 1 88 88 ILE N N 15 10.493590 0.096957 . . . . 200 ILE N 50283 3 75 . 1 1 89 89 GLN N N 15 10.604620 0.067182 . . . . 201 GLN N 50283 3 76 . 1 1 90 90 VAL N N 15 11.606490 0.097207 . . . . 202 VAL N 50283 3 77 . 1 1 91 91 LEU N N 15 11.927780 1.038204 . . . . 203 LEU N 50283 3 78 . 1 1 92 92 VAL N N 15 12.781910 0.358218 . . . . 204 VAL N 50283 3 79 . 1 1 93 93 GLU N N 15 12.993910 0.507781 . . . . 205 GLU N 50283 3 80 . 1 1 95 95 ASP N N 15 19.921870 0.520897 . . . . 207 ASP N 50283 3 81 . 1 1 96 96 HIS N N 15 15.647170 0.368890 . . . . 208 HIS N 50283 3 82 . 1 1 97 97 PHE N N 15 10.742800 0.102689 . . . . 209 PHE N 50283 3 83 . 1 1 98 98 LYS N N 15 22.489370 0.359004 . . . . 210 LYS N 50283 3 84 . 1 1 99 99 VAL N N 15 23.982960 5.328160 . . . . 211 VAL N 50283 3 85 . 1 1 100 100 ALA N N 15 11.918510 1.143183 . . . . 212 ALA N 50283 3 86 . 1 1 101 101 VAL N N 15 11.447420 0.053011 . . . . 213 VAL N 50283 3 87 . 1 1 102 102 ASN N N 15 11.057860 0.062152 . . . . 214 ASN N 50283 3 88 . 1 1 103 103 ASP N N 15 12.118970 0.096889 . . . . 215 ASP N 50283 3 89 . 1 1 104 104 ALA N N 15 10.521860 0.137691 . . . . 216 ALA N 50283 3 90 . 1 1 106 106 LEU N N 15 11.280120 0.048424 . . . . 218 LEU N 50283 3 91 . 1 1 107 107 LEU N N 15 17.660350 1.253419 . . . . 219 LEU N 50283 3 92 . 1 1 108 108 GLN N N 15 12.151720 0.199910 . . . . 220 GLN N 50283 3 93 . 1 1 109 109 TYR N N 15 12.374100 0.320485 . . . . 221 TYR N 50283 3 94 . 1 1 110 110 ASN N N 15 12.021990 0.972082 . . . . 222 ASN N 50283 3 95 . 1 1 111 111 HIS N N 15 10.574580 0.146308 . . . . 223 HIS N 50283 3 96 . 1 1 112 112 ARG N N 15 10.502250 0.152327 . . . . 224 ARG N 50283 3 97 . 1 1 113 113 VAL N N 15 9.624330 0.253679 . . . . 225 VAL N 50283 3 98 . 1 1 115 115 LYS N N 15 10.253760 0.333520 . . . . 227 LYS N 50283 3 99 . 1 1 116 116 LEU N N 15 10.233450 0.114058 . . . . 228 LEU N 50283 3 100 . 1 1 117 117 ASN N N 15 11.272960 0.126396 . . . . 229 ASN N 50283 3 101 . 1 1 118 118 GLU N N 15 10.688470 0.113718 . . . . 230 GLU N 50283 3 102 . 1 1 119 119 ILE N N 15 10.865980 0.106207 . . . . 231 ILE N 50283 3 103 . 1 1 120 120 SER N N 15 9.224765 0.119435 . . . . 232 SER N 50283 3 104 . 1 1 121 121 LYS N N 15 11.985370 0.139465 . . . . 233 LYS N 50283 3 105 . 1 1 122 122 LEU N N 15 10.504720 0.060762 . . . . 234 LEU N 50283 3 106 . 1 1 123 123 GLY N N 15 10.664740 0.070818 . . . . 235 GLY N 50283 3 107 . 1 1 124 124 ILE N N 15 10.213130 0.082526 . . . . 236 ILE N 50283 3 108 . 1 1 125 125 SER N N 15 10.677220 0.085371 . . . . 237 SER N 50283 3 109 . 1 1 126 126 GLY N N 15 11.448480 0.978064 . . . . 238 GLY N 50283 3 110 . 1 1 127 127 ASP N N 15 10.426090 0.075779 . . . . 239 ASP N 50283 3 111 . 1 1 128 128 ILE N N 15 10.627500 0.063837 . . . . 240 ILE N 50283 3 112 . 1 1 129 129 ASP N N 15 10.398660 0.208790 . . . . 241 ASP N 50283 3 113 . 1 1 130 130 LEU N N 15 9.398583 0.138058 . . . . 242 LEU N 50283 3 114 . 1 1 131 131 THR N N 15 11.062680 0.161266 . . . . 243 THR N 50283 3 115 . 1 1 132 132 SER N N 15 10.692990 0.208576 . . . . 244 SER N 50283 3 116 . 1 1 133 133 ALA N N 15 10.263330 0.126781 . . . . 245 ALA N 50283 3 117 . 1 1 134 134 SER N N 15 10.333800 0.099040 . . . . 246 SER N 50283 3 118 . 1 1 135 135 TYR N N 15 10.568560 0.095750 . . . . 247 TYR N 50283 3 119 . 1 1 136 136 THR N N 15 10.617640 0.112851 . . . . 248 THR N 50283 3 120 . 1 1 137 137 MET N N 15 9.769341 0.286141 . . . . 249 MET N 50283 3 121 . 1 1 138 138 ILE N N 15 9.883733 0.182444 . . . . 250 ILE N 50283 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 50283 _Order_parameter_list.ID 1 _Order_parameter_list.Name 'backbone order param M-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' . . . 50283 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 . . 50283 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 0.704342207798386 0.00120197876214989 . . . . . . . . . . . . . . . . . . . . 115 ILE N 50283 1 2 . 1 1 4 4 VAL N N 15 0.753633726080992 0.00114415720875657 . . . . . . . . . . . . . . . . . . . . 116 VAL N 50283 1 3 . 1 1 6 6 TYR N N 15 0.869362991234851 0.00232289465267326 . . . . . . . . . . . . . . . . . . . . 118 TYR N 50283 1 4 . 1 1 7 7 ASN N N 15 0.823831890613918 0.0020721447378782 . . . . . . . . . . . . . . . . . . . . 119 ASN N 50283 1 5 . 1 1 8 8 LEU N N 15 0.833869275629164 0.00168574868628958 . . . . . . . . . . . . . . . . . . . . 120 LEU N 50283 1 6 . 1 1 10 10 LEU N N 15 0.80686925211583 0.00184920799079202 . . . . . . . . . . . . . . . . . . . . 122 LEU N 50283 1 7 . 1 1 13 13 GLY N N 15 0.866778123608824 0.00181652531297944 . . . . . . . . . . . . . . . . . . . . 125 GLY N 50283 1 8 . 1 1 14 14 VAL N N 15 0.771287854782118 0.00208607569017363 . . . . . . . . . . . . . . . . . . . . 126 VAL N 50283 1 9 . 1 1 15 15 VAL N N 15 0.80260597396754 0.00237910572253497 . . . . . . . . . . . . . . . . . . . . 127 VAL N 50283 1 10 . 1 1 17 17 ARG N N 15 0.84626993315276 0.00159340868534816 . . . . . . . . . . . . . . . . . . . . 129 ARG N 50283 1 11 . 1 1 18 18 MET N N 15 0.843364566387532 0.00168117783062189 . . . . . . . . . . . . . . . . . . . . 130 MET N 50283 1 12 . 1 1 19 19 LEU N N 15 0.892088825464269 0.00225846733519776 . . . . . . . . . . . . . . . . . . . . 131 LEU N 50283 1 13 . 1 1 20 20 ILE N N 15 0.852762765977051 0.00143755999201868 . . . . . . . . . . . . . . . . . . . . 132 ILE N 50283 1 14 . 1 1 21 21 THR N N 15 0.841251399441912 0.00196316304703547 . . . . . . . . . . . . . . . . . . . . 133 THR N 50283 1 15 . 1 1 22 22 ILE N N 15 0.852798846910183 0.0015802895866862 . . . . . . . . . . . . . . . . . . . . 134 ILE N 50283 1 16 . 1 1 23 23 LEU N N 15 0.866406409371124 0.00137653473740471 . . . . . . . . . . . . . . . . . . . . 135 LEU N 50283 1 17 . 1 1 24 24 GLY N N 15 0.851382462201773 0.00195134651832461 . . . . . . . . . . . . . . . . . . . . 136 GLY N 50283 1 18 . 1 1 25 25 THR N N 15 0.836304511839793 0.00257172822842487 . . . . . . . . . . . . . . . . . . . . 137 THR N 50283 1 19 . 1 1 26 26 VAL N N 15 0.885655079160418 0.00129377624279234 . . . . . . . . . . . . . . . . . . . . 138 VAL N 50283 1 20 . 1 1 27 27 LYS N N 15 0.847604411929625 0.00205983938575842 . . . . . . . . . . . . . . . . . . . . 139 LYS N 50283 1 21 . 1 1 30 30 ALA N N 15 0.752624548671198 0.00133677383890067 . . . . . . . . . . . . . . . . . . . . 142 ALA N 50283 1 22 . 1 1 31 31 ASN N N 15 0.828371281158237 0.00321674762823495 . . . . . . . . . . . . . . . . . . . . 143 ASN N 50283 1 23 . 1 1 32 32 ARG N N 15 0.871787284596358 0.00196044110652667 . . . . . . . . . . . . . . . . . . . . 144 ARG N 50283 1 24 . 1 1 33 33 ILE N N 15 0.837489283262275 0.00185717274177589 . . . . . . . . . . . . . . . . . . . . 145 ILE N 50283 1 25 . 1 1 34 34 ALA N N 15 0.862309421538846 0.00164321995251553 . . . . . . . . . . . . . . . . . . . . 146 ALA N 50283 1 26 . 1 1 35 35 LEU N N 15 0.833578539538549 0.003020043944974 . . . . . . . . . . . . . . . . . . . . 147 LEU N 50283 1 27 . 1 1 36 36 ASP N N 15 0.806909359479293 0.00156170248687664 . . . . . . . . . . . . . . . . . . . . 148 ASP N 50283 1 28 . 1 1 38 38 GLN N N 15 0.843817920445757 0.00174720548366658 . . . . . . . . . . . . . . . . . . . . 150 GLN N 50283 1 29 . 1 1 39 39 ARG N N 15 0.835232394005565 0.00127160828885881 . . . . . . . . . . . . . . . . . . . . 151 ARG N 50283 1 30 . 1 1 42 42 ASP N N 15 0.822832178597531 0.00177601245561154 . . . . . . . . . . . . . . . . . . . . 154 ASP N 50283 1 31 . 1 1 43 43 VAL N N 15 0.820312005810885 0.00005143419872368 . . . . . . . . . . . . . . . . . . . . 155 VAL N 50283 1 32 . 1 1 44 44 ALA N N 15 0.848593882228106 0.00239570049723077 . . . . . . . . . . . . . . . . . . . . 156 ALA N 50283 1 33 . 1 1 45 45 PHE N N 15 0.895549666024465 0.00241317546810718 . . . . . . . . . . . . . . . . . . . . 157 PHE N 50283 1 34 . 1 1 46 46 HIS N N 15 0.88854527434855 0.00279320503374994 . . . . . . . . . . . . . . . . . . . . 158 HIS N 50283 1 35 . 1 1 47 47 PHE N N 15 0.833730031487054 0.00177635258832114 . . . . . . . . . . . . . . . . . . . . 159 PHE N 50283 1 36 . 1 1 48 48 ASN N N 15 0.839787260095122 0.00186624186833597 . . . . . . . . . . . . . . . . . . . . 160 ASN N 50283 1 37 . 1 1 50 50 ARG N N 15 0.830733712042387 0.00479769165602021 . . . . . . . . . . . . . . . . . . . . 162 ARG N 50283 1 38 . 1 1 51 51 PHE N N 15 0.845420902236449 0.000801310266223256 . . . . . . . . . . . . . . . . . . . . 163 PHE N 50283 1 39 . 1 1 52 52 ASN N N 15 0.83292516908091 0.00420530551582633 . . . . . . . . . . . . . . . . . . . . 164 ASN N 50283 1 40 . 1 1 53 53 GLU N N 15 0.816227325581389 0.00272980520325942 . . . . . . . . . . . . . . . . . . . . 165 GLU N 50283 1 41 . 1 1 55 55 ASN N N 15 0.822507936227833 0.00271876172303737 . . . . . . . . . . . . . . . . . . . . 167 ASN N 50283 1 42 . 1 1 56 56 ARG N N 15 0.77082616563886 0.00150649978338715 . . . . . . . . . . . . . . . . . . . . 168 ARG N 50283 1 43 . 1 1 57 57 ARG N N 15 0.784453229262014 0.00191768432802265 . . . . . . . . . . . . . . . . . . . . 169 ARG N 50283 1 44 . 1 1 58 58 VAL N N 15 0.868548305189454 0.00140241118309532 . . . . . . . . . . . . . . . . . . . . 170 VAL N 50283 1 45 . 1 1 59 59 ILE N N 15 0.854388803190136 0.00200513904669452 . . . . . . . . . . . . . . . . . . . . 171 ILE N 50283 1 46 . 1 1 60 60 VAL N N 15 0.839972020014751 0.000808932942697676 . . . . . . . . . . . . . . . . . . . . 172 VAL N 50283 1 47 . 1 1 61 61 CYS N N 15 0.858011759847337 0.00166817315987726 . . . . . . . . . . . . . . . . . . . . 173 CYS N 50283 1 48 . 1 1 62 62 ASN N N 15 0.856161139558304 0.000717788604356228 . . . . . . . . . . . . . . . . . . . . 174 ASN N 50283 1 49 . 1 1 63 63 THR N N 15 0.807166133903525 0.00171458648215801 . . . . . . . . . . . . . . . . . . . . 175 THR N 50283 1 50 . 1 1 64 64 LYS N N 15 0.877374815781658 0.000692221834749361 . . . . . . . . . . . . . . . . . . . . 176 LYS N 50283 1 51 . 1 1 65 65 LEU N N 15 0.837719765437147 0.0025714108037312 . . . . . . . . . . . . . . . . . . . . 177 LEU N 50283 1 52 . 1 1 66 66 ASP N N 15 0.850352554586568 0.00184011988787817 . . . . . . . . . . . . . . . . . . . . 178 ASP N 50283 1 53 . 1 1 67 67 ASN N N 15 0.853292881721655 0.0018720710893008 . . . . . . . . . . . . . . . . . . . . 179 ASN N 50283 1 54 . 1 1 68 68 ASN N N 15 0.799155935772739 0.00200101043123242 . . . . . . . . . . . . . . . . . . . . 180 ASN N 50283 1 55 . 1 1 69 69 TRP N N 15 0.842819309027025 0.00527896775776254 . . . . . . . . . . . . . . . . . . . . 181 TRP N 50283 1 56 . 1 1 70 70 GLY N N 15 0.83221098189804 0.00215450202545324 . . . . . . . . . . . . . . . . . . . . 182 GLY N 50283 1 57 . 1 1 71 71 ARG N N 15 0.863253345645574 0.00648705316329932 . . . . . . . . . . . . . . . . . . . . 183 ARG N 50283 1 58 . 1 1 72 72 GLU N N 15 0.833477562340104 0.00189262825368629 . . . . . . . . . . . . . . . . . . . . 184 GLU N 50283 1 59 . 1 1 73 73 GLU N N 15 0.838863008084997 0.00223079076574932 . . . . . . . . . . . . . . . . . . . . 185 GLU N 50283 1 60 . 1 1 74 74 ARG N N 15 0.790875311243993 0.00525456489333202 . . . . . . . . . . . . . . . . . . . . 186 ARG N 50283 1 61 . 1 1 75 75 GLN N N 15 0.852392408876319 0.00123290865034491 . . . . . . . . . . . . . . . . . . . . 187 GLN N 50283 1 62 . 1 1 77 77 VAL N N 15 0.817535987907253 0.00153352579406902 . . . . . . . . . . . . . . . . . . . . 189 VAL N 50283 1 63 . 1 1 78 78 PHE N N 15 0.828828389813613 0.00576314371681975 . . . . . . . . . . . . . . . . . . . . 190 PHE N 50283 1 64 . 1 1 80 80 PHE N N 15 0.649427631609619 0.00183107008712336 . . . . . . . . . . . . . . . . . . . . 192 PHE N 50283 1 65 . 1 1 81 81 GLU N N 15 0.842440270153197 0.00332891709354339 . . . . . . . . . . . . . . . . . . . . 193 GLU N 50283 1 66 . 1 1 82 82 SER N N 15 0.849130055640794 0.00378641301104109 . . . . . . . . . . . . . . . . . . . . 194 SER N 50283 1 67 . 1 1 83 83 GLY N N 15 0.820110174936077 0.00223565787304469 . . . . . . . . . . . . . . . . . . . . 195 GLY N 50283 1 68 . 1 1 86 86 PHE N N 15 0.84602825237354 0.00211517119816876 . . . . . . . . . . . . . . . . . . . . 198 PHE N 50283 1 69 . 1 1 87 87 LYS N N 15 0.839754424004632 0.000777702190261931 . . . . . . . . . . . . . . . . . . . . 199 LYS N 50283 1 70 . 1 1 88 88 ILE N N 15 0.838160967523887 0.00130877475812412 . . . . . . . . . . . . . . . . . . . . 200 ILE N 50283 1 71 . 1 1 89 89 GLN N N 15 0.827813574768161 0.00102899048145188 . . . . . . . . . . . . . . . . . . . . 201 GLN N 50283 1 72 . 1 1 90 90 VAL N N 15 0.812787506217532 0.0011946326952833 . . . . . . . . . . . . . . . . . . . . 202 VAL N 50283 1 73 . 1 1 91 91 LEU N N 15 0.865629827543577 0.00272065744202884 . . . . . . . . . . . . . . . . . . . . 203 LEU N 50283 1 74 . 1 1 92 92 VAL N N 15 0.866760322985435 0.000665630928173263 . . . . . . . . . . . . . . . . . . . . 204 VAL N 50283 1 75 . 1 1 93 93 GLU N N 15 0.865831991710025 0.00246038507231587 . . . . . . . . . . . . . . . . . . . . 205 GLU N 50283 1 76 . 1 1 95 95 ASP N N 15 0.855747389672595 0.00472165344187446 . . . . . . . . . . . . . . . . . . . . 207 ASP N 50283 1 77 . 1 1 96 96 HIS N N 15 0.887058034664657 0.00270522458311862 . . . . . . . . . . . . . . . . . . . . 208 HIS N 50283 1 78 . 1 1 97 97 PHE N N 15 0.847583906347627 0.000790302859326105 . . . . . . . . . . . . . . . . . . . . 209 PHE N 50283 1 79 . 1 1 98 98 LYS N N 15 0.841521241289463 0.00200156679694156 . . . . . . . . . . . . . . . . . . . . 210 LYS N 50283 1 80 . 1 1 100 100 ALA N N 15 0.882389807797756 0.00156351200311182 . . . . . . . . . . . . . . . . . . . . 212 ALA N 50283 1 81 . 1 1 101 101 VAL N N 15 0.841623960302362 0.00244208147826186 . . . . . . . . . . . . . . . . . . . . 213 VAL N 50283 1 82 . 1 1 102 102 ASN N N 15 0.885736106118859 0.00189317124399266 . . . . . . . . . . . . . . . . . . . . 214 ASN N 50283 1 83 . 1 1 103 103 ASP N N 15 0.868770798939018 0.00196669376796751 . . . . . . . . . . . . . . . . . . . . 215 ASP N 50283 1 84 . 1 1 104 104 ALA N N 15 0.826168606215512 0.001361295356394 . . . . . . . . . . . . . . . . . . . . 216 ALA N 50283 1 85 . 1 1 106 106 LEU N N 15 0.888675253640083 0.00148581615693081 . . . . . . . . . . . . . . . . . . . . 218 LEU N 50283 1 86 . 1 1 107 107 LEU N N 15 0.872340482762298 0.000616884800035518 . . . . . . . . . . . . . . . . . . . . 219 LEU N 50283 1 87 . 1 1 108 108 GLN N N 15 0.847561511297353 0.00211504542832892 . . . . . . . . . . . . . . . . . . . . 220 GLN N 50283 1 88 . 1 1 109 109 TYR N N 15 0.84066958685182 0.00204394762951032 . . . . . . . . . . . . . . . . . . . . 221 TYR N 50283 1 89 . 1 1 110 110 ASN N N 15 0.860500779393574 0.0016128259026341 . . . . . . . . . . . . . . . . . . . . 222 ASN N 50283 1 90 . 1 1 111 111 HIS N N 15 0.847643087290572 0.00156895340282943 . . . . . . . . . . . . . . . . . . . . 223 HIS N 50283 1 91 . 1 1 112 112 ARG N N 15 0.825208255716341 0.00269426637307249 . . . . . . . . . . . . . . . . . . . . 224 ARG N 50283 1 92 . 1 1 113 113 VAL N N 15 0.716765395514898 0.00176646977802142 . . . . . . . . . . . . . . . . . . . . 225 VAL N 50283 1 93 . 1 1 115 115 LYS N N 15 0.784263923663791 0.00603432065268461 . . . . . . . . . . . . . . . . . . . . 227 LYS N 50283 1 94 . 1 1 116 116 LEU N N 15 0.83821006468248 0.00148096999236696 . . . . . . . . . . . . . . . . . . . . 228 LEU N 50283 1 95 . 1 1 117 117 ASN N N 15 0.862121597071786 0.00211823984706341 . . . . . . . . . . . . . . . . . . . . 229 ASN N 50283 1 96 . 1 1 118 118 GLU N N 15 0.863443275561757 0.00170378503901266 . . . . . . . . . . . . . . . . . . . . 230 GLU N 50283 1 97 . 1 1 119 119 ILE N N 15 0.860767911113805 0.00196667280342783 . . . . . . . . . . . . . . . . . . . . 231 ILE N 50283 1 98 . 1 1 120 120 SER N N 15 0.751650408284712 0.00173528312067934 . . . . . . . . . . . . . . . . . . . . 232 SER N 50283 1 99 . 1 1 121 121 LYS N N 15 0.901518053395489 0.0020979252521384 . . . . . . . . . . . . . . . . . . . . 233 LYS N 50283 1 100 . 1 1 122 122 LEU N N 15 0.846039307885812 0.0014492626882989 . . . . . . . . . . . . . . . . . . . . 234 LEU N 50283 1 101 . 1 1 123 123 GLY N N 15 0.854011898541783 0.0021781790687054 . . . . . . . . . . . . . . . . . . . . 235 GLY N 50283 1 102 . 1 1 124 124 ILE N N 15 0.841069640542723 0.00151669267150928 . . . . . . . . . . . . . . . . . . . . 236 ILE N 50283 1 103 . 1 1 125 125 SER N N 15 0.835474713025798 0.00152727821896163 . . . . . . . . . . . . . . . . . . . . 237 SER N 50283 1 104 . 1 1 126 126 GLY N N 15 0.865935438394072 0.00181804676519438 . . . . . . . . . . . . . . . . . . . . 238 GLY N 50283 1 105 . 1 1 127 127 ASP N N 15 0.824540929619617 0.00224454657686273 . . . . . . . . . . . . . . . . . . . . 239 ASP N 50283 1 106 . 1 1 128 128 ILE N N 15 0.855022154053313 0.00188412969981184 . . . . . . . . . . . . . . . . . . . . 240 ILE N 50283 1 107 . 1 1 129 129 ASP N N 15 0.864514570181732 0.00249018689060175 . . . . . . . . . . . . . . . . . . . . 241 ASP N 50283 1 108 . 1 1 130 130 LEU N N 15 0.816014553158455 0.00185052632809356 . . . . . . . . . . . . . . . . . . . . 242 LEU N 50283 1 109 . 1 1 131 131 THR N N 15 0.876584384580902 0.00236407698192863 . . . . . . . . . . . . . . . . . . . . 243 THR N 50283 1 110 . 1 1 132 132 SER N N 15 0.850267515694088 0.00127048273848185 . . . . . . . . . . . . . . . . . . . . 244 SER N 50283 1 111 . 1 1 133 133 ALA N N 15 0.851281050561132 0.00205547445514547 . . . . . . . . . . . . . . . . . . . . 245 ALA N 50283 1 112 . 1 1 134 134 SER N N 15 0.843105645430281 0.00170690641921704 . . . . . . . . . . . . . . . . . . . . 246 SER N 50283 1 113 . 1 1 135 135 TYR N N 15 0.871726868596658 0.00150947038107528 . . . . . . . . . . . . . . . . . . . . 247 TYR N 50283 1 114 . 1 1 136 136 THR N N 15 0.850524499613593 0.0017044821510649 . . . . . . . . . . . . . . . . . . . . 248 THR N 50283 1 115 . 1 1 137 137 MET N N 15 0.76195229582657 0.00240313302045677 . . . . . . . . . . . . . . . . . . . . 249 MET N 50283 1 116 . 1 1 138 138 ILE N N 15 0.823215756733695 0.00147112361863798 . . . . . . . . . . . . . . . . . . . . 250 ILE N 50283 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 50283 _Order_parameter_list.ID 2 _Order_parameter_list.Name 'methyl side chain order param M-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' . . . 50283 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 . . 50283 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 0.489 0.000 . . . . . . . . . . . . . . . . . . . . 114 LEU CD1 50283 2 2 . 1 1 2 2 LEU CD2 C 13 0.461 0.000 . . . . . . . . . . . . . . . . . . . . 114 LEU CD2 50283 2 3 . 1 1 3 3 ILE CD1 C 13 0.300 0.045 . . . . . . . . . . . . . . . . . . . . 115 ILE CD1 50283 2 4 . 1 1 3 3 ILE CG2 C 13 0.605 0.064 . . . . . . . . . . . . . . . . . . . . 115 ILE CG2 50283 2 5 . 1 1 4 4 VAL CG1 C 13 0.408 0.001 . . . . . . . . . . . . . . . . . . . . 116 VAL CG1 50283 2 6 . 1 1 8 8 LEU CD2 C 13 0.705 0.001 . . . . . . . . . . . . . . . . . . . . 120 LEU CD2 50283 2 7 . 1 1 10 10 LEU CD1 C 13 0.664 0.001 . . . . . . . . . . . . . . . . . . . . 122 LEU CD1 50283 2 8 . 1 1 14 14 VAL CG1 C 13 0.704 0.002 . . . . . . . . . . . . . . . . . . . . 126 VAL CG1 50283 2 9 . 1 1 15 15 VAL CG2 C 13 0.489 0.042 . . . . . . . . . . . . . . . . . . . . 127 VAL CG2 50283 2 10 . 1 1 18 18 MET CE C 13 0.467 0.000 . . . . . . . . . . . . . . . . . . . . 130 MET CE 50283 2 11 . 1 1 19 19 LEU CD1 C 13 0.648 0.002 . . . . . . . . . . . . . . . . . . . . 131 LEU CD1 50283 2 12 . 1 1 19 19 LEU CD2 C 13 0.587 0.000 . . . . . . . . . . . . . . . . . . . . 131 LEU CD2 50283 2 13 . 1 1 20 20 ILE CD1 C 13 0.337 0.000 . . . . . . . . . . . . . . . . . . . . 132 ILE CD1 50283 2 14 . 1 1 20 20 ILE CG2 C 13 0.800 0.001 . . . . . . . . . . . . . . . . . . . . 132 ILE CG2 50283 2 15 . 1 1 21 21 THR CG2 C 13 0.912 0.001 . . . . . . . . . . . . . . . . . . . . 133 THR CG2 50283 2 16 . 1 1 22 22 ILE CD1 C 13 0.554 0.048 . . . . . . . . . . . . . . . . . . . . 134 ILE CD1 50283 2 17 . 1 1 22 22 ILE CG2 C 13 0.833 0.001 . . . . . . . . . . . . . . . . . . . . 134 ILE CG2 50283 2 18 . 1 1 23 23 LEU CD1 C 13 0.431 0.045 . . . . . . . . . . . . . . . . . . . . 135 LEU CD1 50283 2 19 . 1 1 23 23 LEU CD2 C 13 0.383 0.088 . . . . . . . . . . . . . . . . . . . . 135 LEU CD2 50283 2 20 . 1 1 25 25 THR CG1 C 13 0.751 0.007 . . . . . . . . . . . . . . . . . . . . 137 THR CG1 50283 2 21 . 1 1 26 26 VAL CG1 C 13 0.873 0.001 . . . . . . . . . . . . . . . . . . . . 138 VAL CG1 50283 2 22 . 1 1 30 30 ALA CB C 13 0.857 0.002 . . . . . . . . . . . . . . . . . . . . 142 ALA CB 50283 2 23 . 1 1 33 33 ILE CD1 C 13 0.898 0.001 . . . . . . . . . . . . . . . . . . . . 145 ILE CD1 50283 2 24 . 1 1 33 33 ILE CG2 C 13 0.674 0.000 . . . . . . . . . . . . . . . . . . . . 145 ILE CG2 50283 2 25 . 1 1 34 34 ALA CB C 13 0.912 0.002 . . . . . . . . . . . . . . . . . . . . 146 ALA CB 50283 2 26 . 1 1 35 35 LEU CD1 C 13 0.380 0.001 . . . . . . . . . . . . . . . . . . . . 147 LEU CD1 50283 2 27 . 1 1 35 35 LEU CD2 C 13 0.407 0.005 . . . . . . . . . . . . . . . . . . . . 147 LEU CD2 50283 2 28 . 1 1 43 43 VAL CG1 C 13 0.897 0.004 . . . . . . . . . . . . . . . . . . . . 155 VAL CG1 50283 2 29 . 1 1 43 43 VAL CG2 C 13 0.825 0.000 . . . . . . . . . . . . . . . . . . . . 155 VAL CG2 50283 2 30 . 1 1 44 44 ALA CB C 13 0.934 0.006 . . . . . . . . . . . . . . . . . . . . 156 ALA CB 50283 2 31 . 1 1 58 58 VAL CG1 C 13 0.394 0.001 . . . . . . . . . . . . . . . . . . . . 170 VAL CG1 50283 2 32 . 1 1 58 58 VAL CG2 C 13 0.496 0.001 . . . . . . . . . . . . . . . . . . . . 170 VAL CG2 50283 2 33 . 1 1 59 59 ILE CD1 C 13 0.383 0.000 . . . . . . . . . . . . . . . . . . . . 171 ILE CD1 50283 2 34 . 1 1 59 59 ILE CG2 C 13 0.844 0.000 . . . . . . . . . . . . . . . . . . . . 171 ILE CG2 50283 2 35 . 1 1 60 60 VAL CG1 C 13 0.858 0.001 . . . . . . . . . . . . . . . . . . . . 172 VAL CG1 50283 2 36 . 1 1 60 60 VAL CG2 C 13 0.819 0.002 . . . . . . . . . . . . . . . . . . . . 172 VAL CG2 50283 2 37 . 1 1 65 65 LEU CD1 C 13 0.351 0.000 . . . . . . . . . . . . . . . . . . . . 177 LEU CD1 50283 2 38 . 1 1 65 65 LEU CD2 C 13 0.400 0.000 . . . . . . . . . . . . . . . . . . . . 177 LEU CD2 50283 2 39 . 1 1 77 77 VAL CG1 C 13 0.864 0.024 . . . . . . . . . . . . . . . . . . . . 189 VAL CG1 50283 2 40 . 1 1 77 77 VAL CG2 C 13 0.664 0.001 . . . . . . . . . . . . . . . . . . . . 189 VAL CG2 50283 2 41 . 1 1 88 88 ILE CD1 C 13 0.664 0.000 . . . . . . . . . . . . . . . . . . . . 200 ILE CD1 50283 2 42 . 1 1 88 88 ILE CG2 C 13 0.770 0.000 . . . . . . . . . . . . . . . . . . . . 200 ILE CG2 50283 2 43 . 1 1 90 90 VAL CG1 C 13 0.793 0.001 . . . . . . . . . . . . . . . . . . . . 202 VAL CG1 50283 2 44 . 1 1 91 91 LEU CD1 C 13 0.575 0.001 . . . . . . . . . . . . . . . . . . . . 203 LEU CD1 50283 2 45 . 1 1 91 91 LEU CD2 C 13 0.634 0.001 . . . . . . . . . . . . . . . . . . . . 203 LEU CD2 50283 2 46 . 1 1 92 92 VAL CG1 C 13 0.898 0.001 . . . . . . . . . . . . . . . . . . . . 204 VAL CG1 50283 2 47 . 1 1 92 92 VAL CG2 C 13 0.882 0.000 . . . . . . . . . . . . . . . . . . . . 204 VAL CG2 50283 2 48 . 1 1 99 99 VAL CG1 C 13 0.843 0.001 . . . . . . . . . . . . . . . . . . . . 211 VAL CG1 50283 2 49 . 1 1 99 99 VAL CG2 C 13 0.869 0.001 . . . . . . . . . . . . . . . . . . . . 211 VAL CG2 50283 2 50 . 1 1 100 100 ALA CB C 13 0.910 0.001 . . . . . . . . . . . . . . . . . . . . 212 ALA CB 50283 2 51 . 1 1 101 101 VAL CG1 C 13 0.856 0.001 . . . . . . . . . . . . . . . . . . . . 213 VAL CG1 50283 2 52 . 1 1 101 101 VAL CG2 C 13 0.541 0.001 . . . . . . . . . . . . . . . . . . . . 213 VAL CG2 50283 2 53 . 1 1 104 104 ALA CB C 13 0.882 0.000 . . . . . . . . . . . . . . . . . . . . 216 ALA CB 50283 2 54 . 1 1 106 106 LEU CD1 C 13 0.791 0.003 . . . . . . . . . . . . . . . . . . . . 218 LEU CD1 50283 2 55 . 1 1 106 106 LEU CD2 C 13 0.656 0.003 . . . . . . . . . . . . . . . . . . . . 218 LEU CD2 50283 2 56 . 1 1 107 107 LEU CD1 C 13 0.876 0.002 . . . . . . . . . . . . . . . . . . . . 219 LEU CD1 50283 2 57 . 1 1 113 113 VAL CG1 C 13 0.758 0.001 . . . . . . . . . . . . . . . . . . . . 225 VAL CG1 50283 2 58 . 1 1 113 113 VAL CG2 C 13 0.723 0.001 . . . . . . . . . . . . . . . . . . . . 225 VAL CG2 50283 2 59 . 1 1 116 116 LEU CD1 C 13 0.624 0.002 . . . . . . . . . . . . . . . . . . . . 228 LEU CD1 50283 2 60 . 1 1 116 116 LEU CD2 C 13 0.636 0.002 . . . . . . . . . . . . . . . . . . . . 228 LEU CD2 50283 2 61 . 1 1 119 119 ILE CD1 C 13 0.644 0.000 . . . . . . . . . . . . . . . . . . . . 231 ILE CD1 50283 2 62 . 1 1 119 119 ILE CG2 C 13 0.863 0.001 . . . . . . . . . . . . . . . . . . . . 231 ILE CG2 50283 2 63 . 1 1 122 122 LEU CD1 C 13 0.789 0.016 . . . . . . . . . . . . . . . . . . . . 234 LEU CD1 50283 2 64 . 1 1 122 122 LEU CD2 C 13 0.594 0.001 . . . . . . . . . . . . . . . . . . . . 234 LEU CD2 50283 2 65 . 1 1 124 124 ILE CD1 C 13 0.594 0.040 . . . . . . . . . . . . . . . . . . . . 236 ILE CD1 50283 2 66 . 1 1 124 124 ILE CG2 C 13 0.869 0.001 . . . . . . . . . . . . . . . . . . . . 236 ILE CG2 50283 2 67 . 1 1 128 128 ILE CD1 C 13 0.472 0.001 . . . . . . . . . . . . . . . . . . . . 240 ILE CD1 50283 2 68 . 1 1 131 131 THR CG2 C 13 0.764 0.111 . . . . . . . . . . . . . . . . . . . . 243 THR CG2 50283 2 69 . 1 1 133 133 ALA CB C 13 0.855 0.003 . . . . . . . . . . . . . . . . . . . . 245 ALA CB 50283 2 70 . 1 1 136 136 THR CG1 C 13 0.812 0.128 . . . . . . . . . . . . . . . . . . . . 248 THR CG1 50283 2 71 . 1 1 137 137 MET CE C 13 0.470 0.000 . . . . . . . . . . . . . . . . . . . . 249 MET CE 50283 2 72 . 1 1 138 138 ILE CD1 C 13 0.455 0.074 . . . . . . . . . . . . . . . . . . . . 250 ILE CD1 50283 2 73 . 1 1 138 138 ILE CG2 C 13 0.691 0.072 . . . . . . . . . . . . . . . . . . . . 250 ILE CG2 50283 2 stop_ save_