data_50284 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50284 _Entry.Title ; Backbone and methyl chemical shift assignments, relaxation data and order parameters of Galectin-3C in complex with para-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 . . . . 50284 2 Majda 'Misini Ignjatovic' . . . . 50284 3 Rohit Kumar . . . . 50284 4 Octav Caldararu . . . . 50284 5 Kristoffer Peterson . . . . 50284 6 Hakon Leffler . . . . 50284 7 Derek Logan . . . . 50284 8 Ulf Nilsson . J. . . 50284 9 Ulf Ryde . . . . 50284 10 Mikael Akke . . . . 50284 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50284 heteronucl_NOEs 3 50284 heteronucl_T1_relaxation 3 50284 heteronucl_T2_relaxation 3 50284 order_parameters 2 50284 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 50284 '15N chemical shifts' 122 50284 '1H chemical shifts' 377 50284 'T1 relaxation values' 366 50284 'T2 relaxation values' 366 50284 'heteronuclear NOE values' 366 50284 'order parameters' 189 50284 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' 50284 1 . . 2020-12-02 2020-05-20 original author 'original release' 50284 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50283 'Galectin-3C in complex with ligand M (KOW)' 50284 BMRB 50285 'Galectin-3C in complex with ligand O (KP5)' 50284 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50284 _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 . . . . 50284 1 2 Vilhelm Ekberg . . . . 50284 1 3 Majda 'Misini Ignjatovic' . . . . 50284 1 4 Rohit Kumar . . . . 50284 1 5 Octav Caldararu . . . . 50284 1 6 Kristoffer Peterson . . . . 50284 1 7 Sven Wernersson . . . . 50284 1 8 Ulrika Brath . . . . 50284 1 9 Hakon Leffler . . . . 50284 1 10 Esko Oksanen . . . . 50284 1 11 Derek Logan . . . . 50284 1 12 Ulf Nilsson . J. . . 50284 1 13 Ulf Ryde . . . . 50284 1 14 Mikael Akke . . . . 50284 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50284 _Assembly.ID 1 _Assembly.Name P-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 P is: 3'-[4-(4-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 . . . 50284 1 2 'ligand P' 2 $entity_KOQ . . no native yes yes . . . 50284 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 6RZH . . X-ray 0.9 . . 50284 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50284 _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 . 50284 1 2 114 LEU . 50284 1 3 115 ILE . 50284 1 4 116 VAL . 50284 1 5 117 PRO . 50284 1 6 118 TYR . 50284 1 7 119 ASN . 50284 1 8 120 LEU . 50284 1 9 121 PRO . 50284 1 10 122 LEU . 50284 1 11 123 PRO . 50284 1 12 124 GLY . 50284 1 13 125 GLY . 50284 1 14 126 VAL . 50284 1 15 127 VAL . 50284 1 16 128 PRO . 50284 1 17 129 ARG . 50284 1 18 130 MET . 50284 1 19 131 LEU . 50284 1 20 132 ILE . 50284 1 21 133 THR . 50284 1 22 134 ILE . 50284 1 23 135 LEU . 50284 1 24 136 GLY . 50284 1 25 137 THR . 50284 1 26 138 VAL . 50284 1 27 139 LYS . 50284 1 28 140 PRO . 50284 1 29 141 ASN . 50284 1 30 142 ALA . 50284 1 31 143 ASN . 50284 1 32 144 ARG . 50284 1 33 145 ILE . 50284 1 34 146 ALA . 50284 1 35 147 LEU . 50284 1 36 148 ASP . 50284 1 37 149 PHE . 50284 1 38 150 GLN . 50284 1 39 151 ARG . 50284 1 40 152 GLY . 50284 1 41 153 ASN . 50284 1 42 154 ASP . 50284 1 43 155 VAL . 50284 1 44 156 ALA . 50284 1 45 157 PHE . 50284 1 46 158 HIS . 50284 1 47 159 PHE . 50284 1 48 160 ASN . 50284 1 49 161 PRO . 50284 1 50 162 ARG . 50284 1 51 163 PHE . 50284 1 52 164 ASN . 50284 1 53 165 GLU . 50284 1 54 166 ASN . 50284 1 55 167 ASN . 50284 1 56 168 ARG . 50284 1 57 169 ARG . 50284 1 58 170 VAL . 50284 1 59 171 ILE . 50284 1 60 172 VAL . 50284 1 61 173 CYS . 50284 1 62 174 ASN . 50284 1 63 175 THR . 50284 1 64 176 LYS . 50284 1 65 177 LEU . 50284 1 66 178 ASP . 50284 1 67 179 ASN . 50284 1 68 180 ASN . 50284 1 69 181 TRP . 50284 1 70 182 GLY . 50284 1 71 183 ARG . 50284 1 72 184 GLU . 50284 1 73 185 GLU . 50284 1 74 186 ARG . 50284 1 75 187 GLN . 50284 1 76 188 SER . 50284 1 77 189 VAL . 50284 1 78 190 PHE . 50284 1 79 191 PRO . 50284 1 80 192 PHE . 50284 1 81 193 GLU . 50284 1 82 194 SER . 50284 1 83 195 GLY . 50284 1 84 196 LYS . 50284 1 85 197 PRO . 50284 1 86 198 PHE . 50284 1 87 199 LYS . 50284 1 88 200 ILE . 50284 1 89 201 GLN . 50284 1 90 202 VAL . 50284 1 91 203 LEU . 50284 1 92 204 VAL . 50284 1 93 205 GLU . 50284 1 94 206 PRO . 50284 1 95 207 ASP . 50284 1 96 208 HIS . 50284 1 97 209 PHE . 50284 1 98 210 LYS . 50284 1 99 211 VAL . 50284 1 100 212 ALA . 50284 1 101 213 VAL . 50284 1 102 214 ASN . 50284 1 103 215 ASP . 50284 1 104 216 ALA . 50284 1 105 217 HIS . 50284 1 106 218 LEU . 50284 1 107 219 LEU . 50284 1 108 220 GLN . 50284 1 109 221 TYR . 50284 1 110 222 ASN . 50284 1 111 223 HIS . 50284 1 112 224 ARG . 50284 1 113 225 VAL . 50284 1 114 226 LYS . 50284 1 115 227 LYS . 50284 1 116 228 LEU . 50284 1 117 229 ASN . 50284 1 118 230 GLU . 50284 1 119 231 ILE . 50284 1 120 232 SER . 50284 1 121 233 LYS . 50284 1 122 234 LEU . 50284 1 123 235 GLY . 50284 1 124 236 ILE . 50284 1 125 237 SER . 50284 1 126 238 GLY . 50284 1 127 239 ASP . 50284 1 128 240 ILE . 50284 1 129 241 ASP . 50284 1 130 242 LEU . 50284 1 131 243 THR . 50284 1 132 244 SER . 50284 1 133 245 ALA . 50284 1 134 246 SER . 50284 1 135 247 TYR . 50284 1 136 248 THR . 50284 1 137 249 MET . 50284 1 138 250 ILE . 50284 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 50284 1 . LEU 2 2 50284 1 . ILE 3 3 50284 1 . VAL 4 4 50284 1 . PRO 5 5 50284 1 . TYR 6 6 50284 1 . ASN 7 7 50284 1 . LEU 8 8 50284 1 . PRO 9 9 50284 1 . LEU 10 10 50284 1 . PRO 11 11 50284 1 . GLY 12 12 50284 1 . GLY 13 13 50284 1 . VAL 14 14 50284 1 . VAL 15 15 50284 1 . PRO 16 16 50284 1 . ARG 17 17 50284 1 . MET 18 18 50284 1 . LEU 19 19 50284 1 . ILE 20 20 50284 1 . THR 21 21 50284 1 . ILE 22 22 50284 1 . LEU 23 23 50284 1 . GLY 24 24 50284 1 . THR 25 25 50284 1 . VAL 26 26 50284 1 . LYS 27 27 50284 1 . PRO 28 28 50284 1 . ASN 29 29 50284 1 . ALA 30 30 50284 1 . ASN 31 31 50284 1 . ARG 32 32 50284 1 . ILE 33 33 50284 1 . ALA 34 34 50284 1 . LEU 35 35 50284 1 . ASP 36 36 50284 1 . PHE 37 37 50284 1 . GLN 38 38 50284 1 . ARG 39 39 50284 1 . GLY 40 40 50284 1 . ASN 41 41 50284 1 . ASP 42 42 50284 1 . VAL 43 43 50284 1 . ALA 44 44 50284 1 . PHE 45 45 50284 1 . HIS 46 46 50284 1 . PHE 47 47 50284 1 . ASN 48 48 50284 1 . PRO 49 49 50284 1 . ARG 50 50 50284 1 . PHE 51 51 50284 1 . ASN 52 52 50284 1 . GLU 53 53 50284 1 . ASN 54 54 50284 1 . ASN 55 55 50284 1 . ARG 56 56 50284 1 . ARG 57 57 50284 1 . VAL 58 58 50284 1 . ILE 59 59 50284 1 . VAL 60 60 50284 1 . CYS 61 61 50284 1 . ASN 62 62 50284 1 . THR 63 63 50284 1 . LYS 64 64 50284 1 . LEU 65 65 50284 1 . ASP 66 66 50284 1 . ASN 67 67 50284 1 . ASN 68 68 50284 1 . TRP 69 69 50284 1 . GLY 70 70 50284 1 . ARG 71 71 50284 1 . GLU 72 72 50284 1 . GLU 73 73 50284 1 . ARG 74 74 50284 1 . GLN 75 75 50284 1 . SER 76 76 50284 1 . VAL 77 77 50284 1 . PHE 78 78 50284 1 . PRO 79 79 50284 1 . PHE 80 80 50284 1 . GLU 81 81 50284 1 . SER 82 82 50284 1 . GLY 83 83 50284 1 . LYS 84 84 50284 1 . PRO 85 85 50284 1 . PHE 86 86 50284 1 . LYS 87 87 50284 1 . ILE 88 88 50284 1 . GLN 89 89 50284 1 . VAL 90 90 50284 1 . LEU 91 91 50284 1 . VAL 92 92 50284 1 . GLU 93 93 50284 1 . PRO 94 94 50284 1 . ASP 95 95 50284 1 . HIS 96 96 50284 1 . PHE 97 97 50284 1 . LYS 98 98 50284 1 . VAL 99 99 50284 1 . ALA 100 100 50284 1 . VAL 101 101 50284 1 . ASN 102 102 50284 1 . ASP 103 103 50284 1 . ALA 104 104 50284 1 . HIS 105 105 50284 1 . LEU 106 106 50284 1 . LEU 107 107 50284 1 . GLN 108 108 50284 1 . TYR 109 109 50284 1 . ASN 110 110 50284 1 . HIS 111 111 50284 1 . ARG 112 112 50284 1 . VAL 113 113 50284 1 . LYS 114 114 50284 1 . LYS 115 115 50284 1 . LEU 116 116 50284 1 . ASN 117 117 50284 1 . GLU 118 118 50284 1 . ILE 119 119 50284 1 . SER 120 120 50284 1 . LYS 121 121 50284 1 . LEU 122 122 50284 1 . GLY 123 123 50284 1 . ILE 124 124 50284 1 . SER 125 125 50284 1 . GLY 126 126 50284 1 . ASP 127 127 50284 1 . ILE 128 128 50284 1 . ASP 129 129 50284 1 . LEU 130 130 50284 1 . THR 131 131 50284 1 . SER 132 132 50284 1 . ALA 133 133 50284 1 . SER 134 134 50284 1 . TYR 135 135 50284 1 . THR 136 136 50284 1 . MET 137 137 50284 1 . ILE 138 138 50284 1 stop_ save_ save_entity_KOQ _Entity.Sf_category entity _Entity.Sf_framecode entity_KOQ _Entity.Entry_ID 50284 _Entity.ID 2 _Entity.BMRB_code KOQ _Entity.Name entity_KOQ _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 KOQ _Entity.Nonpolymer_comp_label $chem_comp_KOQ _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-(4-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 50284 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-(4-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 50284 2 KOQ 'Three letter code' 50284 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 KOQ $chem_comp_KOQ 50284 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 50284 _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 . . . . . . . . . . . . . 50284 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 50284 _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' . . . 50284 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_KOQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KOQ _Chem_comp.Entry_ID 50284 _Chem_comp.ID KOQ _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-(4-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 KOQ _Chem_comp.PDB_code KOQ _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 KOQ _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/c21-9-3-1-8(2-4-9)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 6RZH _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 GENRCHHKNABMLO-CPMKIQJPSA-N InChIKey InChI 1.03 50284 KOQ ; InChI=1S/C20H26FN3O9S/c21-9-3-1-8(2-4-9)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 50284 KOQ OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.385 50284 KOQ OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.385 50284 KOQ c1cc(ccc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O)F SMILES 'OpenEye OEToolkits' 2.0.7 50284 KOQ c1cc(ccc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 50284 KOQ 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-(4-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 50284 KOQ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C10 C10 C10 C1 . C . . N 0 . . . 1 no no . . . . -20.537 . 5.647 . -0.418 . 0.815 -3.053 -2.445 1 . 50284 KOQ C14 C14 C14 C2 . C . . S 0 . . . 1 no no . . . . -17.822 . 8.057 . -1.734 . -1.164 -1.524 0.481 2 . 50284 KOQ C12 C12 C12 C3 . C . . R 0 . . . 1 no no . . . . -18.396 . 6.858 . -0.921 . -0.931 -2.260 -0.842 3 . 50284 KOQ C23 C23 C23 C4 . C . . N 0 . . . 1 yes no . . . . -11.956 . 8.653 . -0.427 . -7.064 -0.106 0.900 4 . 50284 KOQ C18 C18 C18 C5 . C . . N 0 . . . 1 yes no . . . . -13.234 . 8.571 . 0.099 . -5.830 0.258 0.368 5 . 50284 KOQ C17 C17 C17 C6 . C . . N 0 . . . 1 yes no . . . . -14.389 . 8.375 . -0.701 . -4.627 -0.568 0.644 6 . 50284 KOQ C16 C16 C16 C7 . C . . N 0 . . . 1 yes no . . . . -15.722 . 8.467 . -0.386 . -3.358 -0.343 0.197 7 . 50284 KOQ C22 C22 C22 C8 . C . . N 0 . . . 1 yes no . . . . -10.845 . 8.815 . 0.370 . -8.180 0.664 0.640 8 . 50284 KOQ C21 C21 C21 C9 . C . . N 0 . . . 1 yes no . . . . -10.993 . 8.886 . 1.747 . -8.072 1.798 -0.148 9 . 50284 KOQ C20 C20 C20 C10 . C . . N 0 . . . 1 yes no . . . . -12.247 . 8.795 . 2.312 . -6.846 2.164 -0.679 10 . 50284 KOQ C19 C19 C19 C11 . C . . N 0 . . . 1 yes no . . . . -13.329 . 8.624 . 1.487 . -5.726 1.399 -0.424 11 . 50284 KOQ C02 C02 C02 C12 . C . . N 0 . . . 1 no no . . . . -24.671 . 10.673 . -4.314 . 5.797 -0.865 2.207 12 . 50284 KOQ C03 C03 C03 C13 . C . . R 0 . . . 1 no no . . . . -24.369 . 10.240 . -2.895 . 5.406 -0.184 0.894 13 . 50284 KOQ C05 C05 C05 C14 . C . . S 0 . . . 1 no no . . . . -22.684 . 10.075 . -1.266 . 3.559 0.846 -0.237 14 . 50284 KOQ C07 C07 C07 C15 . C . . S 0 . . . 1 no no . . . . -20.066 . 9.110 . -1.547 . 1.006 -0.346 0.113 15 . 50284 KOQ C09 C09 C09 C16 . C . . R 0 . . . 1 no no . . . . -19.879 . 6.755 . -1.188 . 0.575 -2.372 -1.097 16 . 50284 KOQ C26 C26 C26 C17 . C . . R 0 . . . 1 no no . . . . -18.591 . 9.357 . -1.370 . -0.482 -0.154 0.417 17 . 50284 KOQ C28 C28 C28 C18 . C . . R 0 . . . 1 no no . . . . -23.576 . 10.469 . -0.087 . 4.368 2.118 -0.502 18 . 50284 KOQ C30 C30 C30 C19 . C . . S 0 . . . 1 no no . . . . -25.041 . 10.152 . -0.447 . 5.853 1.756 -0.611 19 . 50284 KOQ C32 C32 C32 C20 . C . . S 0 . . . 1 no no . . . . -25.392 . 10.768 . -1.841 . 6.290 1.047 0.674 20 . 50284 KOQ F34 F34 F34 F1 . F . . N 0 . . . 1 no no . . . . -9.921 . 9.050 . 2.516 . -9.166 2.550 -0.400 21 . 50284 KOQ N15 N15 N15 N1 . N . . N 0 . . . 1 yes no . . . . -16.415 . 8.154 . -1.530 . -2.602 -1.347 0.697 22 . 50284 KOQ N24 N24 N24 N2 . N . . N 0 . . . 1 yes no . . . . -14.351 . 7.982 . -2.040 . -4.569 -1.686 1.389 23 . 50284 KOQ N25 N25 N25 N3 . N . . N 0 . . . 1 yes no . . . . -15.541 . 7.858 . -2.504 . -3.359 -2.120 1.393 24 . 50284 KOQ O01 O01 O01 O1 . O . . N 0 . . . 1 no no . . . . -24.600 . 12.037 . -4.291 . 5.053 -2.076 2.356 25 . 50284 KOQ O04 O04 O04 O2 . O . . N 0 . . . 1 no no . . . . -23.079 . 10.664 . -2.488 . 4.037 0.219 0.955 26 . 50284 KOQ O08 O08 O08 O3 . O . . N 0 . . . 1 no no . . . . -20.488 . 7.978 . -0.841 . 1.151 -1.064 -1.113 27 . 50284 KOQ O11 O11 O11 O4 . O . . N 0 . . . 1 no no . . . . -21.898 . 5.554 . -0.723 . 2.216 -3.261 -2.631 28 . 50284 KOQ O13 O13 O13 O5 . O . . N 0 . . . 1 no no . . . . -18.152 . 7.079 . 0.460 . -1.543 -1.532 -1.908 29 . 50284 KOQ O27 O27 O27 O6 . O . . N 0 . . . 1 no no . . . . -18.158 . 10.351 . -2.264 . -0.631 0.513 1.672 30 . 50284 KOQ O29 O29 O29 O7 . O . . N 0 . . . 1 no no . . . . -23.196 . 9.751 . 1.055 . 3.931 2.716 -1.724 31 . 50284 KOQ O31 O31 O31 O8 . O . . N 0 . . . 1 no no . . . . -25.840 . 10.756 . 0.527 . 6.623 2.947 -0.786 32 . 50284 KOQ O33 O33 O33 O9 . O . . N 0 . . . 1 no no . . . . -26.685 . 10.343 . -2.197 . 7.654 0.640 0.554 33 . 50284 KOQ S06 S06 S06 S1 . S . . N 0 . . . 1 no no . . . . -20.961 . 10.530 . -0.942 . 1.808 1.274 -0.035 34 . 50284 KOQ H101 H101 H101 H1 . H . . N 0 . . . 0 no no . . . . -20.047 . 4.695 . -0.671 . 0.299 -4.013 -2.465 35 . 50284 KOQ H102 H102 H102 H2 . H . . N 0 . . . 0 no no . . . . -20.424 . 5.843 . 0.659 . 0.433 -2.419 -3.246 36 . 50284 KOQ H141 H141 H141 H3 . H . . N 0 . . . 0 no no . . . . -18.014 . 7.851 . -2.797 . -0.741 -2.103 1.302 37 . 50284 KOQ H121 H121 H121 H4 . H . . N 0 . . . 0 no no . . . . -17.901 . 5.935 . -1.258 . -1.366 -3.258 -0.785 38 . 50284 KOQ H231 H231 H231 H5 . H . . N 0 . . . 0 no no . . . . -11.826 . 8.588 . -1.497 . -7.150 -0.993 1.510 39 . 50284 KOQ H161 H161 H161 H6 . H . . N 0 . . . 0 no no . . . . -16.143 . 8.733 . 0.572 . -3.024 0.472 -0.428 40 . 50284 KOQ H221 H221 H221 H7 . H . . N 0 . . . 0 no no . . . . -9.863 . 8.886 . -0.075 . -9.137 0.383 1.052 41 . 50284 KOQ H201 H201 H201 H8 . H . . N 0 . . . 0 no no . . . . -12.375 . 8.857 . 3.383 . -6.766 3.049 -1.293 42 . 50284 KOQ H191 H191 H191 H9 . H . . N 0 . . . 0 no no . . . . -14.306 . 8.525 . 1.937 . -4.770 1.685 -0.839 43 . 50284 KOQ H022 H022 H022 H10 . H . . N 0 . . . 0 no no . . . . -25.677 . 10.343 . -4.613 . 6.863 -1.092 2.195 44 . 50284 KOQ H021 H021 H021 H11 . H . . N 0 . . . 0 no no . . . . -23.927 . 10.259 . -5.011 . 5.577 -0.198 3.041 45 . 50284 KOQ H031 H031 H031 H12 . H . . N 0 . . . 0 no no . . . . -24.410 . 9.141 . -2.865 . 5.543 -0.882 0.068 46 . 50284 KOQ H051 H051 H051 H13 . H . . N 0 . . . 0 no no . . . . -22.688 . 8.979 . -1.356 . 3.671 0.162 -1.077 47 . 50284 KOQ H071 H071 H071 H14 . H . . N 0 . . . 0 no no . . . . -20.302 . 9.024 . -2.618 . 1.472 -0.910 0.922 48 . 50284 KOQ H091 H091 H091 H15 . H . . N 0 . . . 0 no no . . . . -20.023 . 6.563 . -2.262 . 1.035 -2.962 -0.304 49 . 50284 KOQ H261 H261 H261 H16 . H . . N 0 . . . 0 no no . . . . -18.376 . 9.630 . -0.326 . -0.940 0.444 -0.371 50 . 50284 KOQ H281 H281 H281 H17 . H . . N 0 . . . 0 no no . . . . -23.481 . 11.551 . 0.085 . 4.223 2.820 0.319 51 . 50284 KOQ H301 H301 H301 H18 . H . . N 0 . . . 0 no no . . . . -25.188 . 9.062 . -0.480 . 6.005 1.095 -1.464 52 . 50284 KOQ H321 H321 H321 H19 . H . . N 0 . . . 0 no no . . . . -25.326 . 11.865 . -1.783 . 6.184 1.727 1.519 53 . 50284 KOQ H011 H011 H011 H20 . H . . N 0 . . . 0 no no . . . . -24.781 . 12.379 . -5.159 . 5.250 -2.561 3.169 54 . 50284 KOQ H111 H111 H111 H21 . H . . N 0 . . . 0 no no . . . . -22.287 . 4.847 . -0.223 . 2.443 -3.690 -3.467 55 . 50284 KOQ H131 H131 H131 H22 . H . . N 0 . . . 0 no no . . . . -18.499 . 6.352 . 0.964 . -1.435 -1.942 -2.777 56 . 50284 KOQ H271 H271 H271 H23 . H . . N 0 . . . 0 no no . . . . -18.607 . 11.166 . -2.074 . -0.222 1.389 1.703 57 . 50284 KOQ H291 H291 H291 H24 . H . . N 0 . . . 0 no no . . . . -23.752 . 9.998 . 1.785 . 2.997 2.967 -1.727 58 . 50284 KOQ H311 H311 H311 H25 . H . . N 0 . . . 0 no no . . . . -25.634 . 10.388 . 1.379 . 6.394 3.451 -1.579 59 . 50284 KOQ H331 H331 H331 H26 . H . . N 0 . . . 0 no no . . . . -27.311 . 10.662 . -1.558 . 8.272 1.370 0.413 60 . 50284 KOQ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C02 O01 no N 1 . 50284 KOQ 2 . SING C02 C03 no N 2 . 50284 KOQ 3 . SING C03 O04 no N 3 . 50284 KOQ 4 . SING C03 C32 no N 4 . 50284 KOQ 5 . DOUB N25 N24 yes N 5 . 50284 KOQ 6 . SING N25 N15 yes N 6 . 50284 KOQ 7 . SING O04 C05 no N 7 . 50284 KOQ 8 . SING O27 C26 no N 8 . 50284 KOQ 9 . SING O33 C32 no N 9 . 50284 KOQ 10 . SING N24 C17 yes N 10 . 50284 KOQ 11 . SING C32 C30 no N 11 . 50284 KOQ 12 . SING C14 N15 no N 12 . 50284 KOQ 13 . SING C14 C26 no N 13 . 50284 KOQ 14 . SING C14 C12 no N 14 . 50284 KOQ 15 . SING C07 C26 no N 15 . 50284 KOQ 16 . SING C07 S06 no N 16 . 50284 KOQ 17 . SING C07 O08 no N 17 . 50284 KOQ 18 . SING N15 C16 yes N 18 . 50284 KOQ 19 . SING C05 S06 no N 19 . 50284 KOQ 20 . SING C05 C28 no N 20 . 50284 KOQ 21 . SING C09 C12 no N 21 . 50284 KOQ 22 . SING C09 O08 no N 22 . 50284 KOQ 23 . SING C09 C10 no N 23 . 50284 KOQ 24 . SING C12 O13 no N 24 . 50284 KOQ 25 . SING O11 C10 no N 25 . 50284 KOQ 26 . DOUB C17 C16 yes N 26 . 50284 KOQ 27 . SING C17 C18 no N 27 . 50284 KOQ 28 . SING C30 C28 no N 28 . 50284 KOQ 29 . SING C30 O31 no N 29 . 50284 KOQ 30 . DOUB C23 C18 yes N 30 . 50284 KOQ 31 . SING C23 C22 yes N 31 . 50284 KOQ 32 . SING C28 O29 no N 32 . 50284 KOQ 33 . SING C18 C19 yes N 33 . 50284 KOQ 34 . DOUB C22 C21 yes N 34 . 50284 KOQ 35 . DOUB C19 C20 yes N 35 . 50284 KOQ 36 . SING C21 C20 yes N 36 . 50284 KOQ 37 . SING C21 F34 no N 37 . 50284 KOQ 38 . SING C10 H101 no N 38 . 50284 KOQ 39 . SING C10 H102 no N 39 . 50284 KOQ 40 . SING C14 H141 no N 40 . 50284 KOQ 41 . SING C12 H121 no N 41 . 50284 KOQ 42 . SING C23 H231 no N 42 . 50284 KOQ 43 . SING C16 H161 no N 43 . 50284 KOQ 44 . SING C22 H221 no N 44 . 50284 KOQ 45 . SING C20 H201 no N 45 . 50284 KOQ 46 . SING C19 H191 no N 46 . 50284 KOQ 47 . SING C02 H022 no N 47 . 50284 KOQ 48 . SING C02 H021 no N 48 . 50284 KOQ 49 . SING C03 H031 no N 49 . 50284 KOQ 50 . SING C05 H051 no N 50 . 50284 KOQ 51 . SING C07 H071 no N 51 . 50284 KOQ 52 . SING C09 H091 no N 52 . 50284 KOQ 53 . SING C26 H261 no N 53 . 50284 KOQ 54 . SING C28 H281 no N 54 . 50284 KOQ 55 . SING C30 H301 no N 55 . 50284 KOQ 56 . SING C32 H321 no N 56 . 50284 KOQ 57 . SING O01 H011 no N 57 . 50284 KOQ 58 . SING O11 H111 no N 58 . 50284 KOQ 59 . SING O13 H131 no N 59 . 50284 KOQ 60 . SING O27 H271 no N 60 . 50284 KOQ 61 . SING O29 H291 no N 61 . 50284 KOQ 62 . SING O31 H311 no N 62 . 50284 KOQ 63 . SING O33 H331 no N 63 . 50284 KOQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50284 _Sample.ID 1 _Sample.Name 'Gal3C-P 15N' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Galectin-3C '[U-100% 15N]' . . 1 $entity_1 . . 0.85 0.8 0.9 mM . . . . 50284 1 2 'ligand P' 'natural abundance' . . 2 $entity_KOQ . . 0.36 . . mM 0.02 . . . 50284 1 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50284 1 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50284 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50284 _Sample.ID 2 _Sample.Name 'Gal3C-P 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 . . . . 50284 2 2 'ligand P' 'natural abundance' . . 2 $entity_KOQ . . 0.36 . . mM 0.02 . . . 50284 2 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50284 2 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50284 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50284 _Sample.ID 3 _Sample.Name 'Gal3C-P 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 . . . . 50284 3 2 'ligand P' 'natural abundance' . . 2 $entity_KOQ . . 0.32 . . mM 0.02 . . . 50284 3 3 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 50284 3 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50284 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 50284 _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 50284 1 temperature 301 0.3 K 50284 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50284 _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' . 50284 1 'data analysis' . 50284 1 'peak picking' . 50284 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50284 _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' . 50284 2 'geometry optimization' . 50284 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50284 _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' . 50284 3 processing . 50284 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50284 _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' . 50284 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50284 _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' . 50284 5 'peak picking' . 50284 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 50284 _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' . 50284 6 refinement . 50284 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 50284 _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' . 50284 7 'model-free fitting' . 50284 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 50284 _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 50284 _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 50284 _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 50284 _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 . . . . . . . . . . . . . . . . . 50284 1 2 'T1/R1 relaxation 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50284 1 3 'T1/R1 relaxation 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 4 'T1/R1 relaxation 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50284 1 5 'T2/R2 relaxation 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50284 1 6 'T2/R2 relaxation 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 7 'T2/R2 relaxation 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50284 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 9 '1H-15N heteronoe 500' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50284 1 10 '1H-15N heteronoe 600' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 11 '1H-15N heteronoe 800' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50284 1 12 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50284 1 13 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 14 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 15 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 16 'R1(Dz)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50284 1 17 'R1(Dz)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 18 'R2(D+)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50284 1 19 'R2(D+)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 20 'R(3Dz^2-2)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50284 1 21 'R(3Dz^2-2)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 22 'R(D+Dz + DzD+)_methyl 500' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50284 1 23 'R(D+Dz + DzD+)_methyl 600' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 1 24 '3D CCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50284 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 50284 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '15N-HSQC P-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 . . . . . 50284 1 N 15 water protons . . . . ppm 4.746 internal indirect 0.1013 . . . . . 50284 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 50284 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name '13C-HSQC P-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 . . . . . 50284 2 H 1 water protons . . . . ppm 4.746 internal indirect 1 . . . . . 50284 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 50284 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'P-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' . . . 50284 1 12 '2D 1H-13C HSQC aliphatic' . . . 50284 1 13 '3D HNCACB' . . . 50284 1 14 '3D CBCA(CO)NH' . . . 50284 1 15 '3D HCCH-TOCSY' . . . 50284 1 24 '3D CCH-TOCSY' . . . 50284 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 . . 50284 1 3 $software_3 . . 50284 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 LEU HD11 H 1 0.2233909 . . . . . . . . 114 LEU HD1 . 50284 1 2 . 1 . 1 2 2 LEU HD12 H 1 0.2233909 . . . . . . . . 114 LEU HD1 . 50284 1 3 . 1 . 1 2 2 LEU HD13 H 1 0.2233909 . . . . . . . . 114 LEU HD1 . 50284 1 4 . 1 . 1 2 2 LEU HD21 H 1 0.6920571 . . . . . . . . 114 LEU HD2 . 50284 1 5 . 1 . 1 2 2 LEU HD22 H 1 0.6920571 . . . . . . . . 114 LEU HD2 . 50284 1 6 . 1 . 1 2 2 LEU HD23 H 1 0.6920571 . . . . . . . . 114 LEU HD2 . 50284 1 7 . 1 . 1 2 2 LEU CD1 C 13 23.6937900 . . . . . . . . 114 LEU CD1 . 50284 1 8 . 1 . 1 2 2 LEU CD2 C 13 21.9760400 . . . . . . . . 114 LEU CD2 . 50284 1 9 . 1 . 1 3 3 ILE HG21 H 1 0.9441638 . . . . . . . . 115 ILE HG2 . 50284 1 10 . 1 . 1 3 3 ILE HG22 H 1 0.9441638 . . . . . . . . 115 ILE HG2 . 50284 1 11 . 1 . 1 3 3 ILE HG23 H 1 0.9441638 . . . . . . . . 115 ILE HG2 . 50284 1 12 . 1 . 1 3 3 ILE HD11 H 1 0.9132430 . . . . . . . . 115 ILE HD1 . 50284 1 13 . 1 . 1 3 3 ILE HD12 H 1 0.9132430 . . . . . . . . 115 ILE HD1 . 50284 1 14 . 1 . 1 3 3 ILE HD13 H 1 0.9132430 . . . . . . . . 115 ILE HD1 . 50284 1 15 . 1 . 1 3 3 ILE CG2 C 13 17.2972300 . . . . . . . . 115 ILE CG2 . 50284 1 16 . 1 . 1 3 3 ILE CD1 C 13 12.2945400 . . . . . . . . 115 ILE CD1 . 50284 1 17 . 1 . 1 4 4 VAL HG11 H 1 1.0813250 . . . . . . . . 116 VAL HG1 . 50284 1 18 . 1 . 1 4 4 VAL HG12 H 1 1.0813250 . . . . . . . . 116 VAL HG1 . 50284 1 19 . 1 . 1 4 4 VAL HG13 H 1 1.0813250 . . . . . . . . 116 VAL HG1 . 50284 1 20 . 1 . 1 4 4 VAL HG21 H 1 1.1752730 . . . . . . . . 116 VAL HG2 . 50284 1 21 . 1 . 1 4 4 VAL HG22 H 1 1.1752730 . . . . . . . . 116 VAL HG2 . 50284 1 22 . 1 . 1 4 4 VAL HG23 H 1 1.1752730 . . . . . . . . 116 VAL HG2 . 50284 1 23 . 1 . 1 4 4 VAL CG1 C 13 21.8817500 . . . . . . . . 116 VAL CG1 . 50284 1 24 . 1 . 1 4 4 VAL CG2 C 13 21.2931400 . . . . . . . . 116 VAL CG2 . 50284 1 25 . 1 . 1 8 8 LEU HD11 H 1 0.8271370 . . . . . . . . 120 LEU HD1 . 50284 1 26 . 1 . 1 8 8 LEU HD12 H 1 0.8271370 . . . . . . . . 120 LEU HD1 . 50284 1 27 . 1 . 1 8 8 LEU HD13 H 1 0.8271370 . . . . . . . . 120 LEU HD1 . 50284 1 28 . 1 . 1 8 8 LEU HD21 H 1 1.1849010 . . . . . . . . 120 LEU HD2 . 50284 1 29 . 1 . 1 8 8 LEU HD22 H 1 1.1849010 . . . . . . . . 120 LEU HD2 . 50284 1 30 . 1 . 1 8 8 LEU HD23 H 1 1.1849010 . . . . . . . . 120 LEU HD2 . 50284 1 31 . 1 . 1 8 8 LEU CD1 C 13 26.4345500 . . . . . . . . 120 LEU CD1 . 50284 1 32 . 1 . 1 8 8 LEU CD2 C 13 24.0657900 . . . . . . . . 120 LEU CD2 . 50284 1 33 . 1 . 1 10 10 LEU HD11 H 1 0.5047494 . . . . . . . . 122 LEU HD1 . 50284 1 34 . 1 . 1 10 10 LEU HD12 H 1 0.5047494 . . . . . . . . 122 LEU HD1 . 50284 1 35 . 1 . 1 10 10 LEU HD13 H 1 0.5047494 . . . . . . . . 122 LEU HD1 . 50284 1 36 . 1 . 1 10 10 LEU HD21 H 1 0.6997718 . . . . . . . . 122 LEU HD2 . 50284 1 37 . 1 . 1 10 10 LEU HD22 H 1 0.6997718 . . . . . . . . 122 LEU HD2 . 50284 1 38 . 1 . 1 10 10 LEU HD23 H 1 0.6997718 . . . . . . . . 122 LEU HD2 . 50284 1 39 . 1 . 1 10 10 LEU CD1 C 13 23.1720200 . . . . . . . . 122 LEU CD1 . 50284 1 40 . 1 . 1 10 10 LEU CD2 C 13 26.1198200 . . . . . . . . 122 LEU CD2 . 50284 1 41 . 1 . 1 14 14 VAL HG11 H 1 0.9778151 . . . . . . . . 126 VAL HG1 . 50284 1 42 . 1 . 1 14 14 VAL HG12 H 1 0.9778151 . . . . . . . . 126 VAL HG1 . 50284 1 43 . 1 . 1 14 14 VAL HG13 H 1 0.9778151 . . . . . . . . 126 VAL HG1 . 50284 1 44 . 1 . 1 14 14 VAL HG21 H 1 0.9921709 . . . . . . . . 126 VAL HG2 . 50284 1 45 . 1 . 1 14 14 VAL HG22 H 1 0.9921709 . . . . . . . . 126 VAL HG2 . 50284 1 46 . 1 . 1 14 14 VAL HG23 H 1 0.9921709 . . . . . . . . 126 VAL HG2 . 50284 1 47 . 1 . 1 14 14 VAL CG1 C 13 22.1239800 . . . . . . . . 126 VAL CG1 . 50284 1 48 . 1 . 1 14 14 VAL CG2 C 13 23.5108300 . . . . . . . . 126 VAL CG2 . 50284 1 49 . 1 . 1 15 15 VAL HG11 H 1 0.7894360 . . . . . . . . 127 VAL HG1 . 50284 1 50 . 1 . 1 15 15 VAL HG12 H 1 0.7894360 . . . . . . . . 127 VAL HG1 . 50284 1 51 . 1 . 1 15 15 VAL HG13 H 1 0.7894360 . . . . . . . . 127 VAL HG1 . 50284 1 52 . 1 . 1 15 15 VAL HG21 H 1 0.8747921 . . . . . . . . 127 VAL HG2 . 50284 1 53 . 1 . 1 15 15 VAL HG22 H 1 0.8747921 . . . . . . . . 127 VAL HG2 . 50284 1 54 . 1 . 1 15 15 VAL HG23 H 1 0.8747921 . . . . . . . . 127 VAL HG2 . 50284 1 55 . 1 . 1 15 15 VAL CG1 C 13 19.4763800 . . . . . . . . 127 VAL CG1 . 50284 1 56 . 1 . 1 15 15 VAL CG2 C 13 21.0742800 . . . . . . . . 127 VAL CG2 . 50284 1 57 . 1 . 1 18 18 MET HE1 H 1 1.7363390 . . . . . . . . 130 MET HE . 50284 1 58 . 1 . 1 18 18 MET HE2 H 1 1.7363390 . . . . . . . . 130 MET HE . 50284 1 59 . 1 . 1 18 18 MET HE3 H 1 1.7363390 . . . . . . . . 130 MET HE . 50284 1 60 . 1 . 1 18 18 MET CE C 13 17.3386700 . . . . . . . . 130 MET CE . 50284 1 61 . 1 . 1 19 19 LEU HD11 H 1 0.7835548 . . . . . . . . 131 LEU HD1 . 50284 1 62 . 1 . 1 19 19 LEU HD12 H 1 0.7835548 . . . . . . . . 131 LEU HD1 . 50284 1 63 . 1 . 1 19 19 LEU HD13 H 1 0.7835548 . . . . . . . . 131 LEU HD1 . 50284 1 64 . 1 . 1 19 19 LEU HD21 H 1 0.8127212 . . . . . . . . 131 LEU HD2 . 50284 1 65 . 1 . 1 19 19 LEU HD22 H 1 0.8127212 . . . . . . . . 131 LEU HD2 . 50284 1 66 . 1 . 1 19 19 LEU HD23 H 1 0.8127212 . . . . . . . . 131 LEU HD2 . 50284 1 67 . 1 . 1 19 19 LEU CD1 C 13 25.9145400 . . . . . . . . 131 LEU CD1 . 50284 1 68 . 1 . 1 19 19 LEU CD2 C 13 23.7334500 . . . . . . . . 131 LEU CD2 . 50284 1 69 . 1 . 1 20 20 ILE HG21 H 1 0.8843624 . . . . . . . . 132 ILE HG2 . 50284 1 70 . 1 . 1 20 20 ILE HG22 H 1 0.8843624 . . . . . . . . 132 ILE HG2 . 50284 1 71 . 1 . 1 20 20 ILE HG23 H 1 0.8843624 . . . . . . . . 132 ILE HG2 . 50284 1 72 . 1 . 1 20 20 ILE HD11 H 1 1.1581990 . . . . . . . . 132 ILE HD1 . 50284 1 73 . 1 . 1 20 20 ILE HD12 H 1 1.1581990 . . . . . . . . 132 ILE HD1 . 50284 1 74 . 1 . 1 20 20 ILE HD13 H 1 1.1581990 . . . . . . . . 132 ILE HD1 . 50284 1 75 . 1 . 1 20 20 ILE CG2 C 13 17.6930000 . . . . . . . . 132 ILE CG2 . 50284 1 76 . 1 . 1 20 20 ILE CD1 C 13 15.1596100 . . . . . . . . 132 ILE CD1 . 50284 1 77 . 1 . 1 21 21 THR HG21 H 1 1.0713370 . . . . . . . . 133 THR HG2 . 50284 1 78 . 1 . 1 21 21 THR HG22 H 1 1.0713370 . . . . . . . . 133 THR HG2 . 50284 1 79 . 1 . 1 21 21 THR HG23 H 1 1.0713370 . . . . . . . . 133 THR HG2 . 50284 1 80 . 1 . 1 21 21 THR CG2 C 13 21.0628700 . . . . . . . . 133 THR CG2 . 50284 1 81 . 1 . 1 22 22 ILE HG21 H 1 0.9751888 . . . . . . . . 134 ILE HG2 . 50284 1 82 . 1 . 1 22 22 ILE HG22 H 1 0.9751888 . . . . . . . . 134 ILE HG2 . 50284 1 83 . 1 . 1 22 22 ILE HG23 H 1 0.9751888 . . . . . . . . 134 ILE HG2 . 50284 1 84 . 1 . 1 22 22 ILE HD11 H 1 0.7770864 . . . . . . . . 134 ILE HD1 . 50284 1 85 . 1 . 1 22 22 ILE HD12 H 1 0.7770864 . . . . . . . . 134 ILE HD1 . 50284 1 86 . 1 . 1 22 22 ILE HD13 H 1 0.7770864 . . . . . . . . 134 ILE HD1 . 50284 1 87 . 1 . 1 22 22 ILE CG2 C 13 18.4847300 . . . . . . . . 134 ILE CG2 . 50284 1 88 . 1 . 1 22 22 ILE CD1 C 13 14.3960800 . . . . . . . . 134 ILE CD1 . 50284 1 89 . 1 . 1 23 23 LEU HD11 H 1 0.7898547 . . . . . . . . 135 LEU HD1 . 50284 1 90 . 1 . 1 23 23 LEU HD12 H 1 0.7898547 . . . . . . . . 135 LEU HD1 . 50284 1 91 . 1 . 1 23 23 LEU HD13 H 1 0.7898547 . . . . . . . . 135 LEU HD1 . 50284 1 92 . 1 . 1 23 23 LEU HD21 H 1 0.8637573 . . . . . . . . 135 LEU HD2 . 50284 1 93 . 1 . 1 23 23 LEU HD22 H 1 0.8637573 . . . . . . . . 135 LEU HD2 . 50284 1 94 . 1 . 1 23 23 LEU HD23 H 1 0.8637573 . . . . . . . . 135 LEU HD2 . 50284 1 95 . 1 . 1 23 23 LEU CD1 C 13 24.7678400 . . . . . . . . 135 LEU CD1 . 50284 1 96 . 1 . 1 23 23 LEU CD2 C 13 23.7855500 . . . . . . . . 135 LEU CD2 . 50284 1 97 . 1 . 1 25 25 THR HG21 H 1 0.9569541 . . . . . . . . 137 THR HG2 . 50284 1 98 . 1 . 1 25 25 THR HG22 H 1 0.9569541 . . . . . . . . 137 THR HG2 . 50284 1 99 . 1 . 1 25 25 THR HG23 H 1 0.9569541 . . . . . . . . 137 THR HG2 . 50284 1 100 . 1 . 1 25 25 THR CG2 C 13 21.3084100 . . . . . . . . 137 THR CG2 . 50284 1 101 . 1 . 1 26 26 VAL HG11 H 1 1.0570170 . . . . . . . . 138 VAL HG1 . 50284 1 102 . 1 . 1 26 26 VAL HG12 H 1 1.0570170 . . . . . . . . 138 VAL HG1 . 50284 1 103 . 1 . 1 26 26 VAL HG13 H 1 1.0570170 . . . . . . . . 138 VAL HG1 . 50284 1 104 . 1 . 1 26 26 VAL HG21 H 1 1.2570190 . . . . . . . . 138 VAL HG2 . 50284 1 105 . 1 . 1 26 26 VAL HG22 H 1 1.2570190 . . . . . . . . 138 VAL HG2 . 50284 1 106 . 1 . 1 26 26 VAL HG23 H 1 1.2570190 . . . . . . . . 138 VAL HG2 . 50284 1 107 . 1 . 1 26 26 VAL CG1 C 13 23.9143200 . . . . . . . . 138 VAL CG1 . 50284 1 108 . 1 . 1 26 26 VAL CG2 C 13 24.2372200 . . . . . . . . 138 VAL CG2 . 50284 1 109 . 1 . 1 30 30 ALA HB1 H 1 0.5530279 . . . . . . . . 142 ALA HB . 50284 1 110 . 1 . 1 30 30 ALA HB2 H 1 0.5530279 . . . . . . . . 142 ALA HB . 50284 1 111 . 1 . 1 30 30 ALA HB3 H 1 0.5530279 . . . . . . . . 142 ALA HB . 50284 1 112 . 1 . 1 30 30 ALA CB C 13 19.8973100 . . . . . . . . 142 ALA CB . 50284 1 113 . 1 . 1 33 33 ILE HG21 H 1 0.5478448 . . . . . . . . 145 ILE HG2 . 50284 1 114 . 1 . 1 33 33 ILE HG22 H 1 0.5478448 . . . . . . . . 145 ILE HG2 . 50284 1 115 . 1 . 1 33 33 ILE HG23 H 1 0.5478448 . . . . . . . . 145 ILE HG2 . 50284 1 116 . 1 . 1 33 33 ILE HD11 H 1 -0.0442266 . . . . . . . . 145 ILE HD1 . 50284 1 117 . 1 . 1 33 33 ILE HD12 H 1 -0.0442266 . . . . . . . . 145 ILE HD1 . 50284 1 118 . 1 . 1 33 33 ILE HD13 H 1 -0.0442266 . . . . . . . . 145 ILE HD1 . 50284 1 119 . 1 . 1 33 33 ILE CG2 C 13 14.9835000 . . . . . . . . 145 ILE CG2 . 50284 1 120 . 1 . 1 33 33 ILE CD1 C 13 13.2344300 . . . . . . . . 145 ILE CD1 . 50284 1 121 . 1 . 1 34 34 ALA HB1 H 1 0.5307367 . . . . . . . . 146 ALA HB . 50284 1 122 . 1 . 1 34 34 ALA HB2 H 1 0.5307367 . . . . . . . . 146 ALA HB . 50284 1 123 . 1 . 1 34 34 ALA HB3 H 1 0.5307367 . . . . . . . . 146 ALA HB . 50284 1 124 . 1 . 1 34 34 ALA CB C 13 21.4164200 . . . . . . . . 146 ALA CB . 50284 1 125 . 1 . 1 35 35 LEU HD11 H 1 0.6067462 . . . . . . . . 147 LEU HD1 . 50284 1 126 . 1 . 1 35 35 LEU HD12 H 1 0.6067462 . . . . . . . . 147 LEU HD1 . 50284 1 127 . 1 . 1 35 35 LEU HD13 H 1 0.6067462 . . . . . . . . 147 LEU HD1 . 50284 1 128 . 1 . 1 35 35 LEU HD21 H 1 0.6862704 . . . . . . . . 147 LEU HD2 . 50284 1 129 . 1 . 1 35 35 LEU HD22 H 1 0.6862704 . . . . . . . . 147 LEU HD2 . 50284 1 130 . 1 . 1 35 35 LEU HD23 H 1 0.6862704 . . . . . . . . 147 LEU HD2 . 50284 1 131 . 1 . 1 35 35 LEU CD1 C 13 23.6521200 . . . . . . . . 147 LEU CD1 . 50284 1 132 . 1 . 1 35 35 LEU CD2 C 13 25.0051600 . . . . . . . . 147 LEU CD2 . 50284 1 133 . 1 . 1 43 43 VAL HG11 H 1 0.7190432 . . . . . . . . 155 VAL HG1 . 50284 1 134 . 1 . 1 43 43 VAL HG12 H 1 0.7190432 . . . . . . . . 155 VAL HG1 . 50284 1 135 . 1 . 1 43 43 VAL HG13 H 1 0.7190432 . . . . . . . . 155 VAL HG1 . 50284 1 136 . 1 . 1 43 43 VAL HG21 H 1 1.1012570 . . . . . . . . 155 VAL HG2 . 50284 1 137 . 1 . 1 43 43 VAL HG22 H 1 1.1012570 . . . . . . . . 155 VAL HG2 . 50284 1 138 . 1 . 1 43 43 VAL HG23 H 1 1.1012570 . . . . . . . . 155 VAL HG2 . 50284 1 139 . 1 . 1 43 43 VAL CG1 C 13 19.8323900 . . . . . . . . 155 VAL CG1 . 50284 1 140 . 1 . 1 43 43 VAL CG2 C 13 22.3982400 . . . . . . . . 155 VAL CG2 . 50284 1 141 . 1 . 1 44 44 ALA HB1 H 1 1.5149540 . . . . . . . . 156 ALA HB . 50284 1 142 . 1 . 1 44 44 ALA HB2 H 1 1.5149540 . . . . . . . . 156 ALA HB . 50284 1 143 . 1 . 1 44 44 ALA HB3 H 1 1.5149540 . . . . . . . . 156 ALA HB . 50284 1 144 . 1 . 1 44 44 ALA CB C 13 19.1251900 . . . . . . . . 156 ALA CB . 50284 1 145 . 1 . 1 58 58 VAL HG11 H 1 0.7067266 . . . . . . . . 170 VAL HG1 . 50284 1 146 . 1 . 1 58 58 VAL HG12 H 1 0.7067266 . . . . . . . . 170 VAL HG1 . 50284 1 147 . 1 . 1 58 58 VAL HG13 H 1 0.7067266 . . . . . . . . 170 VAL HG1 . 50284 1 148 . 1 . 1 58 58 VAL HG21 H 1 0.8463544 . . . . . . . . 170 VAL HG2 . 50284 1 149 . 1 . 1 58 58 VAL HG22 H 1 0.8463544 . . . . . . . . 170 VAL HG2 . 50284 1 150 . 1 . 1 58 58 VAL HG23 H 1 0.8463544 . . . . . . . . 170 VAL HG2 . 50284 1 151 . 1 . 1 58 58 VAL CG1 C 13 18.9619100 . . . . . . . . 170 VAL CG1 . 50284 1 152 . 1 . 1 58 58 VAL CG2 C 13 20.8036500 . . . . . . . . 170 VAL CG2 . 50284 1 153 . 1 . 1 59 59 ILE HG21 H 1 0.0831962 . . . . . . . . 171 ILE HG2 . 50284 1 154 . 1 . 1 59 59 ILE HG22 H 1 0.0831962 . . . . . . . . 171 ILE HG2 . 50284 1 155 . 1 . 1 59 59 ILE HG23 H 1 0.0831962 . . . . . . . . 171 ILE HG2 . 50284 1 156 . 1 . 1 59 59 ILE HD11 H 1 0.7750227 . . . . . . . . 171 ILE HD1 . 50284 1 157 . 1 . 1 59 59 ILE HD12 H 1 0.7750227 . . . . . . . . 171 ILE HD1 . 50284 1 158 . 1 . 1 59 59 ILE HD13 H 1 0.7750227 . . . . . . . . 171 ILE HD1 . 50284 1 159 . 1 . 1 59 59 ILE CG2 C 13 17.3881000 . . . . . . . . 171 ILE CG2 . 50284 1 160 . 1 . 1 59 59 ILE CD1 C 13 14.7060100 . . . . . . . . 171 ILE CD1 . 50284 1 161 . 1 . 1 60 60 VAL HG11 H 1 0.7063641 . . . . . . . . 172 VAL HG1 . 50284 1 162 . 1 . 1 60 60 VAL HG12 H 1 0.7063641 . . . . . . . . 172 VAL HG1 . 50284 1 163 . 1 . 1 60 60 VAL HG13 H 1 0.7063641 . . . . . . . . 172 VAL HG1 . 50284 1 164 . 1 . 1 60 60 VAL HG21 H 1 0.7995847 . . . . . . . . 172 VAL HG2 . 50284 1 165 . 1 . 1 60 60 VAL HG22 H 1 0.7995847 . . . . . . . . 172 VAL HG2 . 50284 1 166 . 1 . 1 60 60 VAL HG23 H 1 0.7995847 . . . . . . . . 172 VAL HG2 . 50284 1 167 . 1 . 1 60 60 VAL CG1 C 13 20.9307300 . . . . . . . . 172 VAL CG1 . 50284 1 168 . 1 . 1 60 60 VAL CG2 C 13 21.4620800 . . . . . . . . 172 VAL CG2 . 50284 1 169 . 1 . 1 63 63 THR HG21 H 1 1.4399990 . . . . . . . . 175 THR HG2 . 50284 1 170 . 1 . 1 63 63 THR HG22 H 1 1.4399990 . . . . . . . . 175 THR HG2 . 50284 1 171 . 1 . 1 63 63 THR HG23 H 1 1.4399990 . . . . . . . . 175 THR HG2 . 50284 1 172 . 1 . 1 63 63 THR CG2 C 13 21.1498500 . . . . . . . . 175 THR CG2 . 50284 1 173 . 1 . 1 65 65 LEU HD11 H 1 0.6851638 . . . . . . . . 177 LEU HD1 . 50284 1 174 . 1 . 1 65 65 LEU HD12 H 1 0.6851638 . . . . . . . . 177 LEU HD1 . 50284 1 175 . 1 . 1 65 65 LEU HD13 H 1 0.6851638 . . . . . . . . 177 LEU HD1 . 50284 1 176 . 1 . 1 65 65 LEU HD21 H 1 0.7787449 . . . . . . . . 177 LEU HD2 . 50284 1 177 . 1 . 1 65 65 LEU HD22 H 1 0.7787449 . . . . . . . . 177 LEU HD2 . 50284 1 178 . 1 . 1 65 65 LEU HD23 H 1 0.7787449 . . . . . . . . 177 LEU HD2 . 50284 1 179 . 1 . 1 65 65 LEU CD1 C 13 22.8343500 . . . . . . . . 177 LEU CD1 . 50284 1 180 . 1 . 1 65 65 LEU CD2 C 13 24.6744000 . . . . . . . . 177 LEU CD2 . 50284 1 181 . 1 . 1 77 77 VAL HG11 H 1 0.7884376 . . . . . . . . 189 VAL HG1 . 50284 1 182 . 1 . 1 77 77 VAL HG12 H 1 0.7884376 . . . . . . . . 189 VAL HG1 . 50284 1 183 . 1 . 1 77 77 VAL HG13 H 1 0.7884376 . . . . . . . . 189 VAL HG1 . 50284 1 184 . 1 . 1 77 77 VAL HG21 H 1 0.9884352 . . . . . . . . 189 VAL HG2 . 50284 1 185 . 1 . 1 77 77 VAL HG22 H 1 0.9884352 . . . . . . . . 189 VAL HG2 . 50284 1 186 . 1 . 1 77 77 VAL HG23 H 1 0.9884352 . . . . . . . . 189 VAL HG2 . 50284 1 187 . 1 . 1 77 77 VAL CG1 C 13 20.8408400 . . . . . . . . 189 VAL CG1 . 50284 1 188 . 1 . 1 77 77 VAL CG2 C 13 21.1107000 . . . . . . . . 189 VAL CG2 . 50284 1 189 . 1 . 1 88 88 ILE HG21 H 1 0.6086874 . . . . . . . . 200 ILE HG2 . 50284 1 190 . 1 . 1 88 88 ILE HG22 H 1 0.6086874 . . . . . . . . 200 ILE HG2 . 50284 1 191 . 1 . 1 88 88 ILE HG23 H 1 0.6086874 . . . . . . . . 200 ILE HG2 . 50284 1 192 . 1 . 1 88 88 ILE HD11 H 1 0.6896991 . . . . . . . . 200 ILE HD1 . 50284 1 193 . 1 . 1 88 88 ILE HD12 H 1 0.6896991 . . . . . . . . 200 ILE HD1 . 50284 1 194 . 1 . 1 88 88 ILE HD13 H 1 0.6896991 . . . . . . . . 200 ILE HD1 . 50284 1 195 . 1 . 1 88 88 ILE CG2 C 13 17.0356300 . . . . . . . . 200 ILE CG2 . 50284 1 196 . 1 . 1 88 88 ILE CD1 C 13 13.8515800 . . . . . . . . 200 ILE CD1 . 50284 1 197 . 1 . 1 90 90 VAL HG11 H 1 0.7997027 . . . . . . . . 202 VAL HG1 . 50284 1 198 . 1 . 1 90 90 VAL HG12 H 1 0.7997027 . . . . . . . . 202 VAL HG1 . 50284 1 199 . 1 . 1 90 90 VAL HG13 H 1 0.7997027 . . . . . . . . 202 VAL HG1 . 50284 1 200 . 1 . 1 90 90 VAL HG21 H 1 1.0345520 . . . . . . . . 202 VAL HG2 . 50284 1 201 . 1 . 1 90 90 VAL HG22 H 1 1.0345520 . . . . . . . . 202 VAL HG2 . 50284 1 202 . 1 . 1 90 90 VAL HG23 H 1 1.0345520 . . . . . . . . 202 VAL HG2 . 50284 1 203 . 1 . 1 90 90 VAL CG1 C 13 19.6010400 . . . . . . . . 202 VAL CG1 . 50284 1 204 . 1 . 1 90 90 VAL CG2 C 13 21.6255600 . . . . . . . . 202 VAL CG2 . 50284 1 205 . 1 . 1 91 91 LEU HD11 H 1 0.8415453 . . . . . . . . 203 LEU HD1 . 50284 1 206 . 1 . 1 91 91 LEU HD12 H 1 0.8415453 . . . . . . . . 203 LEU HD1 . 50284 1 207 . 1 . 1 91 91 LEU HD13 H 1 0.8415453 . . . . . . . . 203 LEU HD1 . 50284 1 208 . 1 . 1 91 91 LEU HD21 H 1 0.8579964 . . . . . . . . 203 LEU HD2 . 50284 1 209 . 1 . 1 91 91 LEU HD22 H 1 0.8579964 . . . . . . . . 203 LEU HD2 . 50284 1 210 . 1 . 1 91 91 LEU HD23 H 1 0.8579964 . . . . . . . . 203 LEU HD2 . 50284 1 211 . 1 . 1 91 91 LEU CD1 C 13 22.9000000 . . . . . . . . 203 LEU CD1 . 50284 1 212 . 1 . 1 91 91 LEU CD2 C 13 25.9951100 . . . . . . . . 203 LEU CD2 . 50284 1 213 . 1 . 1 92 92 VAL HG11 H 1 0.3815074 . . . . . . . . 204 VAL HG1 . 50284 1 214 . 1 . 1 92 92 VAL HG12 H 1 0.3815074 . . . . . . . . 204 VAL HG1 . 50284 1 215 . 1 . 1 92 92 VAL HG13 H 1 0.3815074 . . . . . . . . 204 VAL HG1 . 50284 1 216 . 1 . 1 92 92 VAL HG21 H 1 1.0124100 . . . . . . . . 204 VAL HG2 . 50284 1 217 . 1 . 1 92 92 VAL HG22 H 1 1.0124100 . . . . . . . . 204 VAL HG2 . 50284 1 218 . 1 . 1 92 92 VAL HG23 H 1 1.0124100 . . . . . . . . 204 VAL HG2 . 50284 1 219 . 1 . 1 92 92 VAL CG1 C 13 20.9626800 . . . . . . . . 204 VAL CG1 . 50284 1 220 . 1 . 1 92 92 VAL CG2 C 13 20.0659000 . . . . . . . . 204 VAL CG2 . 50284 1 221 . 1 . 1 99 99 VAL HG11 H 1 0.4263661 . . . . . . . . 211 VAL HG1 . 50284 1 222 . 1 . 1 99 99 VAL HG12 H 1 0.4263661 . . . . . . . . 211 VAL HG1 . 50284 1 223 . 1 . 1 99 99 VAL HG13 H 1 0.4263661 . . . . . . . . 211 VAL HG1 . 50284 1 224 . 1 . 1 99 99 VAL HG21 H 1 0.7759149 . . . . . . . . 211 VAL HG2 . 50284 1 225 . 1 . 1 99 99 VAL HG22 H 1 0.7759149 . . . . . . . . 211 VAL HG2 . 50284 1 226 . 1 . 1 99 99 VAL HG23 H 1 0.7759149 . . . . . . . . 211 VAL HG2 . 50284 1 227 . 1 . 1 99 99 VAL CG1 C 13 20.7414300 . . . . . . . . 211 VAL CG1 . 50284 1 228 . 1 . 1 99 99 VAL CG2 C 13 21.0371500 . . . . . . . . 211 VAL CG2 . 50284 1 229 . 1 . 1 100 100 ALA HB1 H 1 1.2626850 . . . . . . . . 212 ALA HB . 50284 1 230 . 1 . 1 100 100 ALA HB2 H 1 1.2626850 . . . . . . . . 212 ALA HB . 50284 1 231 . 1 . 1 100 100 ALA HB3 H 1 1.2626850 . . . . . . . . 212 ALA HB . 50284 1 232 . 1 . 1 100 100 ALA CB C 13 21.8307400 . . . . . . . . 212 ALA CB . 50284 1 233 . 1 . 1 101 101 VAL HG11 H 1 0.2851770 . . . . . . . . 213 VAL HG1 . 50284 1 234 . 1 . 1 101 101 VAL HG12 H 1 0.2851770 . . . . . . . . 213 VAL HG1 . 50284 1 235 . 1 . 1 101 101 VAL HG13 H 1 0.2851770 . . . . . . . . 213 VAL HG1 . 50284 1 236 . 1 . 1 101 101 VAL HG21 H 1 0.6972991 . . . . . . . . 213 VAL HG2 . 50284 1 237 . 1 . 1 101 101 VAL HG22 H 1 0.6972991 . . . . . . . . 213 VAL HG2 . 50284 1 238 . 1 . 1 101 101 VAL HG23 H 1 0.6972991 . . . . . . . . 213 VAL HG2 . 50284 1 239 . 1 . 1 101 101 VAL CG1 C 13 20.1808500 . . . . . . . . 213 VAL CG1 . 50284 1 240 . 1 . 1 101 101 VAL CG2 C 13 22.9503300 . . . . . . . . 213 VAL CG2 . 50284 1 241 . 1 . 1 104 104 ALA HB1 H 1 1.3376640 . . . . . . . . 216 ALA HB . 50284 1 242 . 1 . 1 104 104 ALA HB2 H 1 1.3376640 . . . . . . . . 216 ALA HB . 50284 1 243 . 1 . 1 104 104 ALA HB3 H 1 1.3376640 . . . . . . . . 216 ALA HB . 50284 1 244 . 1 . 1 104 104 ALA CB C 13 20.6572300 . . . . . . . . 216 ALA CB . 50284 1 245 . 1 . 1 106 106 LEU HD11 H 1 0.8101370 . . . . . . . . 218 LEU HD1 . 50284 1 246 . 1 . 1 106 106 LEU HD12 H 1 0.8101370 . . . . . . . . 218 LEU HD1 . 50284 1 247 . 1 . 1 106 106 LEU HD13 H 1 0.8101370 . . . . . . . . 218 LEU HD1 . 50284 1 248 . 1 . 1 106 106 LEU HD21 H 1 0.8269951 . . . . . . . . 218 LEU HD2 . 50284 1 249 . 1 . 1 106 106 LEU HD22 H 1 0.8269951 . . . . . . . . 218 LEU HD2 . 50284 1 250 . 1 . 1 106 106 LEU HD23 H 1 0.8269951 . . . . . . . . 218 LEU HD2 . 50284 1 251 . 1 . 1 106 106 LEU CD1 C 13 21.8957900 . . . . . . . . 218 LEU CD1 . 50284 1 252 . 1 . 1 106 106 LEU CD2 C 13 26.1373500 . . . . . . . . 218 LEU CD2 . 50284 1 253 . 1 . 1 107 107 LEU HD11 H 1 0.9320894 . . . . . . . . 219 LEU HD1 . 50284 1 254 . 1 . 1 107 107 LEU HD12 H 1 0.9320894 . . . . . . . . 219 LEU HD1 . 50284 1 255 . 1 . 1 107 107 LEU HD13 H 1 0.9320894 . . . . . . . . 219 LEU HD1 . 50284 1 256 . 1 . 1 107 107 LEU HD21 H 1 0.9581139 . . . . . . . . 219 LEU HD2 . 50284 1 257 . 1 . 1 107 107 LEU HD22 H 1 0.9581139 . . . . . . . . 219 LEU HD2 . 50284 1 258 . 1 . 1 107 107 LEU HD23 H 1 0.9581139 . . . . . . . . 219 LEU HD2 . 50284 1 259 . 1 . 1 107 107 LEU CD1 C 13 24.3591700 . . . . . . . . 219 LEU CD1 . 50284 1 260 . 1 . 1 107 107 LEU CD2 C 13 8.1765930 . . . . . . . . 219 LEU CD2 . 50284 1 261 . 1 . 1 113 113 VAL HG11 H 1 0.8073706 . . . . . . . . 225 VAL HG1 . 50284 1 262 . 1 . 1 113 113 VAL HG12 H 1 0.8073706 . . . . . . . . 225 VAL HG1 . 50284 1 263 . 1 . 1 113 113 VAL HG13 H 1 0.8073706 . . . . . . . . 225 VAL HG1 . 50284 1 264 . 1 . 1 113 113 VAL HG21 H 1 0.9866185 . . . . . . . . 225 VAL HG2 . 50284 1 265 . 1 . 1 113 113 VAL HG22 H 1 0.9866185 . . . . . . . . 225 VAL HG2 . 50284 1 266 . 1 . 1 113 113 VAL HG23 H 1 0.9866185 . . . . . . . . 225 VAL HG2 . 50284 1 267 . 1 . 1 113 113 VAL CG1 C 13 20.4526600 . . . . . . . . 225 VAL CG1 . 50284 1 268 . 1 . 1 113 113 VAL CG2 C 13 21.4713300 . . . . . . . . 225 VAL CG2 . 50284 1 269 . 1 . 1 116 116 LEU HD11 H 1 -0.2943037 . . . . . . . . 228 LEU HD1 . 50284 1 270 . 1 . 1 116 116 LEU HD12 H 1 -0.2943037 . . . . . . . . 228 LEU HD1 . 50284 1 271 . 1 . 1 116 116 LEU HD13 H 1 -0.2943037 . . . . . . . . 228 LEU HD1 . 50284 1 272 . 1 . 1 116 116 LEU HD21 H 1 0.2835348 . . . . . . . . 228 LEU HD2 . 50284 1 273 . 1 . 1 116 116 LEU HD22 H 1 0.2835348 . . . . . . . . 228 LEU HD2 . 50284 1 274 . 1 . 1 116 116 LEU HD23 H 1 0.2835348 . . . . . . . . 228 LEU HD2 . 50284 1 275 . 1 . 1 116 116 LEU CD1 C 13 19.5877300 . . . . . . . . 228 LEU CD1 . 50284 1 276 . 1 . 1 116 116 LEU CD2 C 13 23.8701800 . . . . . . . . 228 LEU CD2 . 50284 1 277 . 1 . 1 119 119 ILE HG21 H 1 1.0765180 . . . . . . . . 231 ILE HG2 . 50284 1 278 . 1 . 1 119 119 ILE HG22 H 1 1.0765180 . . . . . . . . 231 ILE HG2 . 50284 1 279 . 1 . 1 119 119 ILE HG23 H 1 1.0765180 . . . . . . . . 231 ILE HG2 . 50284 1 280 . 1 . 1 119 119 ILE HD11 H 1 0.8759871 . . . . . . . . 231 ILE HD1 . 50284 1 281 . 1 . 1 119 119 ILE HD12 H 1 0.8759871 . . . . . . . . 231 ILE HD1 . 50284 1 282 . 1 . 1 119 119 ILE HD13 H 1 0.8759871 . . . . . . . . 231 ILE HD1 . 50284 1 283 . 1 . 1 119 119 ILE CG2 C 13 18.8387400 . . . . . . . . 231 ILE CG2 . 50284 1 284 . 1 . 1 119 119 ILE CD1 C 13 14.6668700 . . . . . . . . 231 ILE CD1 . 50284 1 285 . 1 . 1 122 122 LEU HD11 H 1 -0.3843426 . . . . . . . . 234 LEU HD1 . 50284 1 286 . 1 . 1 122 122 LEU HD12 H 1 -0.3843426 . . . . . . . . 234 LEU HD1 . 50284 1 287 . 1 . 1 122 122 LEU HD13 H 1 -0.3843426 . . . . . . . . 234 LEU HD1 . 50284 1 288 . 1 . 1 122 122 LEU HD21 H 1 0.5358739 . . . . . . . . 234 LEU HD2 . 50284 1 289 . 1 . 1 122 122 LEU HD22 H 1 0.5358739 . . . . . . . . 234 LEU HD2 . 50284 1 290 . 1 . 1 122 122 LEU HD23 H 1 0.5358739 . . . . . . . . 234 LEU HD2 . 50284 1 291 . 1 . 1 122 122 LEU CD1 C 13 21.6446200 . . . . . . . . 234 LEU CD1 . 50284 1 292 . 1 . 1 122 122 LEU CD2 C 13 26.3127700 . . . . . . . . 234 LEU CD2 . 50284 1 293 . 1 . 1 124 124 ILE HG21 H 1 0.8705270 . . . . . . . . 236 ILE HG2 . 50284 1 294 . 1 . 1 124 124 ILE HG22 H 1 0.8705270 . . . . . . . . 236 ILE HG2 . 50284 1 295 . 1 . 1 124 124 ILE HG23 H 1 0.8705270 . . . . . . . . 236 ILE HG2 . 50284 1 296 . 1 . 1 124 124 ILE HD11 H 1 0.8754726 . . . . . . . . 236 ILE HD1 . 50284 1 297 . 1 . 1 124 124 ILE HD12 H 1 0.8754726 . . . . . . . . 236 ILE HD1 . 50284 1 298 . 1 . 1 124 124 ILE HD13 H 1 0.8754726 . . . . . . . . 236 ILE HD1 . 50284 1 299 . 1 . 1 124 124 ILE CG2 C 13 18.2108800 . . . . . . . . 236 ILE CG2 . 50284 1 300 . 1 . 1 124 124 ILE CD1 C 13 15.5518100 . . . . . . . . 236 ILE CD1 . 50284 1 301 . 1 . 1 128 128 ILE HG21 H 1 0.7750466 . . . . . . . . 240 ILE HG2 . 50284 1 302 . 1 . 1 128 128 ILE HG22 H 1 0.7750466 . . . . . . . . 240 ILE HG2 . 50284 1 303 . 1 . 1 128 128 ILE HG23 H 1 0.7750466 . . . . . . . . 240 ILE HG2 . 50284 1 304 . 1 . 1 128 128 ILE HD11 H 1 0.6565255 . . . . . . . . 240 ILE HD1 . 50284 1 305 . 1 . 1 128 128 ILE HD12 H 1 0.6565255 . . . . . . . . 240 ILE HD1 . 50284 1 306 . 1 . 1 128 128 ILE HD13 H 1 0.6565255 . . . . . . . . 240 ILE HD1 . 50284 1 307 . 1 . 1 128 128 ILE CG2 C 13 19.3146700 . . . . . . . . 240 ILE CG2 . 50284 1 308 . 1 . 1 128 128 ILE CD1 C 13 13.7731800 . . . . . . . . 240 ILE CD1 . 50284 1 309 . 1 . 1 130 130 LEU HD11 H 1 0.4990223 . . . . . . . . 242 LEU HD1 . 50284 1 310 . 1 . 1 130 130 LEU HD12 H 1 0.4990223 . . . . . . . . 242 LEU HD1 . 50284 1 311 . 1 . 1 130 130 LEU HD13 H 1 0.4990223 . . . . . . . . 242 LEU HD1 . 50284 1 312 . 1 . 1 130 130 LEU HD21 H 1 0.8465013 . . . . . . . . 242 LEU HD2 . 50284 1 313 . 1 . 1 130 130 LEU HD22 H 1 0.8465013 . . . . . . . . 242 LEU HD2 . 50284 1 314 . 1 . 1 130 130 LEU HD23 H 1 0.8465013 . . . . . . . . 242 LEU HD2 . 50284 1 315 . 1 . 1 130 130 LEU CD1 C 13 27.0515100 . . . . . . . . 242 LEU CD1 . 50284 1 316 . 1 . 1 130 130 LEU CD2 C 13 26.4978000 . . . . . . . . 242 LEU CD2 . 50284 1 317 . 1 . 1 131 131 THR HG21 H 1 1.0755760 . . . . . . . . 243 THR HG2 . 50284 1 318 . 1 . 1 131 131 THR HG22 H 1 1.0755760 . . . . . . . . 243 THR HG2 . 50284 1 319 . 1 . 1 131 131 THR HG23 H 1 1.0755760 . . . . . . . . 243 THR HG2 . 50284 1 320 . 1 . 1 131 131 THR CG2 C 13 21.7483100 . . . . . . . . 243 THR CG2 . 50284 1 321 . 1 . 1 133 133 ALA HB1 H 1 1.1877540 . . . . . . . . 245 ALA HB . 50284 1 322 . 1 . 1 133 133 ALA HB2 H 1 1.1877540 . . . . . . . . 245 ALA HB . 50284 1 323 . 1 . 1 133 133 ALA HB3 H 1 1.1877540 . . . . . . . . 245 ALA HB . 50284 1 324 . 1 . 1 133 133 ALA CB C 13 21.3166100 . . . . . . . . 245 ALA CB . 50284 1 325 . 1 . 1 136 136 THR HG21 H 1 1.1283130 . . . . . . . . 248 THR HG2 . 50284 1 326 . 1 . 1 136 136 THR HG22 H 1 1.1283130 . . . . . . . . 248 THR HG2 . 50284 1 327 . 1 . 1 136 136 THR HG23 H 1 1.1283130 . . . . . . . . 248 THR HG2 . 50284 1 328 . 1 . 1 136 136 THR CG2 C 13 19.1234500 . . . . . . . . 248 THR CG2 . 50284 1 329 . 1 . 1 137 137 MET HE1 H 1 2.0475670 . . . . . . . . 249 MET HE . 50284 1 330 . 1 . 1 137 137 MET HE2 H 1 2.0475670 . . . . . . . . 249 MET HE . 50284 1 331 . 1 . 1 137 137 MET HE3 H 1 2.0475670 . . . . . . . . 249 MET HE . 50284 1 332 . 1 . 1 137 137 MET CE C 13 15.9344600 . . . . . . . . 249 MET CE . 50284 1 333 . 1 . 1 138 138 ILE HG21 H 1 0.8717911 . . . . . . . . 250 ILE HG2 . 50284 1 334 . 1 . 1 138 138 ILE HG22 H 1 0.8717911 . . . . . . . . 250 ILE HG2 . 50284 1 335 . 1 . 1 138 138 ILE HG23 H 1 0.8717911 . . . . . . . . 250 ILE HG2 . 50284 1 336 . 1 . 1 138 138 ILE HD11 H 1 0.8378210 . . . . . . . . 250 ILE HD1 . 50284 1 337 . 1 . 1 138 138 ILE HD12 H 1 0.8378210 . . . . . . . . 250 ILE HD1 . 50284 1 338 . 1 . 1 138 138 ILE HD13 H 1 0.8378210 . . . . . . . . 250 ILE HD1 . 50284 1 339 . 1 . 1 138 138 ILE CG2 C 13 19.1347800 . . . . . . . . 250 ILE CG2 . 50284 1 340 . 1 . 1 138 138 ILE CD1 C 13 14.5071200 . . . . . . . . 250 ILE CD1 . 50284 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 50284 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'P-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' . . . 50284 2 13 '3D HNCACB' . . . 50284 2 14 '3D CBCA(CO)NH' . . . 50284 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 . . 50284 2 3 $software_3 . . 50284 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 LEU H H 1 8.307562 . . . . . . . . 114 LEU H . 50284 2 2 . 1 . 1 2 2 LEU N N 15 123.7746 . . . . . . . . 114 LEU N . 50284 2 3 . 1 . 1 3 3 ILE H H 1 8.228554 . . . . . . . . 115 ILE H . 50284 2 4 . 1 . 1 3 3 ILE N N 15 123.0520 . . . . . . . . 115 ILE N . 50284 2 5 . 1 . 1 4 4 VAL H H 1 7.876591 . . . . . . . . 116 VAL H . 50284 2 6 . 1 . 1 4 4 VAL N N 15 122.6716 . . . . . . . . 116 VAL N . 50284 2 7 . 1 . 1 6 6 TYR H H 1 9.120239 . . . . . . . . 118 TYR H . 50284 2 8 . 1 . 1 6 6 TYR N N 15 125.8980 . . . . . . . . 118 TYR N . 50284 2 9 . 1 . 1 7 7 ASN H H 1 7.699856 . . . . . . . . 119 ASN H . 50284 2 10 . 1 . 1 7 7 ASN N N 15 126.0312 . . . . . . . . 119 ASN N . 50284 2 11 . 1 . 1 8 8 LEU H H 1 9.344487 . . . . . . . . 120 LEU H . 50284 2 12 . 1 . 1 8 8 LEU N N 15 128.0489 . . . . . . . . 120 LEU N . 50284 2 13 . 1 . 1 10 10 LEU H H 1 7.782965 . . . . . . . . 122 LEU H . 50284 2 14 . 1 . 1 10 10 LEU N N 15 122.3782 . . . . . . . . 122 LEU N . 50284 2 15 . 1 . 1 12 12 GLY H H 1 8.782723 . . . . . . . . 124 GLY H . 50284 2 16 . 1 . 1 12 12 GLY N N 15 112.7792 . . . . . . . . 124 GLY N . 50284 2 17 . 1 . 1 13 13 GLY H H 1 8.203973 . . . . . . . . 125 GLY H . 50284 2 18 . 1 . 1 13 13 GLY N N 15 108.8851 . . . . . . . . 125 GLY N . 50284 2 19 . 1 . 1 14 14 VAL H H 1 7.100236 . . . . . . . . 126 VAL H . 50284 2 20 . 1 . 1 14 14 VAL N N 15 113.5414 . . . . . . . . 126 VAL N . 50284 2 21 . 1 . 1 15 15 VAL H H 1 6.476530 . . . . . . . . 127 VAL H . 50284 2 22 . 1 . 1 15 15 VAL N N 15 116.8101 . . . . . . . . 127 VAL N . 50284 2 23 . 1 . 1 17 17 ARG H H 1 8.682987 . . . . . . . . 129 ARG H . 50284 2 24 . 1 . 1 17 17 ARG N N 15 112.5521 . . . . . . . . 129 ARG N . 50284 2 25 . 1 . 1 18 18 MET H H 1 7.818416 . . . . . . . . 130 MET H . 50284 2 26 . 1 . 1 18 18 MET N N 15 119.2175 . . . . . . . . 130 MET N . 50284 2 27 . 1 . 1 19 19 LEU H H 1 9.136769 . . . . . . . . 131 LEU H . 50284 2 28 . 1 . 1 19 19 LEU N N 15 128.4996 . . . . . . . . 131 LEU N . 50284 2 29 . 1 . 1 20 20 ILE H H 1 9.861630 . . . . . . . . 132 ILE H . 50284 2 30 . 1 . 1 20 20 ILE N N 15 132.3371 . . . . . . . . 132 ILE N . 50284 2 31 . 1 . 1 21 21 THR H H 1 9.062058 . . . . . . . . 133 THR H . 50284 2 32 . 1 . 1 21 21 THR N N 15 123.6197 . . . . . . . . 133 THR N . 50284 2 33 . 1 . 1 22 22 ILE H H 1 9.610220 . . . . . . . . 134 ILE H . 50284 2 34 . 1 . 1 22 22 ILE N N 15 130.0856 . . . . . . . . 134 ILE N . 50284 2 35 . 1 . 1 23 23 LEU H H 1 8.747069 . . . . . . . . 135 LEU H . 50284 2 36 . 1 . 1 23 23 LEU N N 15 126.9181 . . . . . . . . 135 LEU N . 50284 2 37 . 1 . 1 24 24 GLY H H 1 6.897615 . . . . . . . . 136 GLY H . 50284 2 38 . 1 . 1 24 24 GLY N N 15 108.3792 . . . . . . . . 136 GLY N . 50284 2 39 . 1 . 1 25 25 THR H H 1 8.906946 . . . . . . . . 137 THR H . 50284 2 40 . 1 . 1 25 25 THR N N 15 116.0157 . . . . . . . . 137 THR N . 50284 2 41 . 1 . 1 26 26 VAL H H 1 8.366960 . . . . . . . . 138 VAL H . 50284 2 42 . 1 . 1 26 26 VAL N N 15 128.3015 . . . . . . . . 138 VAL N . 50284 2 43 . 1 . 1 27 27 LYS H H 1 8.187949 . . . . . . . . 139 LYS H . 50284 2 44 . 1 . 1 27 27 LYS N N 15 128.5889 . . . . . . . . 139 LYS N . 50284 2 45 . 1 . 1 29 29 ASN H H 1 8.393960 . . . . . . . . 141 ASN H . 50284 2 46 . 1 . 1 29 29 ASN N N 15 115.7820 . . . . . . . . 141 ASN N . 50284 2 47 . 1 . 1 30 30 ALA H H 1 6.863322 . . . . . . . . 142 ALA H . 50284 2 48 . 1 . 1 30 30 ALA N N 15 119.4950 . . . . . . . . 142 ALA N . 50284 2 49 . 1 . 1 31 31 ASN H H 1 9.639693 . . . . . . . . 143 ASN H . 50284 2 50 . 1 . 1 31 31 ASN N N 15 116.4301 . . . . . . . . 143 ASN N . 50284 2 51 . 1 . 1 32 32 ARG H H 1 8.719977 . . . . . . . . 144 ARG H . 50284 2 52 . 1 . 1 32 32 ARG N N 15 117.3284 . . . . . . . . 144 ARG N . 50284 2 53 . 1 . 1 33 33 ILE H H 1 8.077967 . . . . . . . . 145 ILE H . 50284 2 54 . 1 . 1 33 33 ILE N N 15 119.4186 . . . . . . . . 145 ILE N . 50284 2 55 . 1 . 1 34 34 ALA H H 1 8.813067 . . . . . . . . 146 ALA H . 50284 2 56 . 1 . 1 34 34 ALA N N 15 126.8484 . . . . . . . . 146 ALA N . 50284 2 57 . 1 . 1 35 35 LEU H H 1 8.239541 . . . . . . . . 147 LEU H . 50284 2 58 . 1 . 1 35 35 LEU N N 15 120.4893 . . . . . . . . 147 LEU N . 50284 2 59 . 1 . 1 36 36 ASP H H 1 8.933248 . . . . . . . . 148 ASP H . 50284 2 60 . 1 . 1 36 36 ASP N N 15 120.6150 . . . . . . . . 148 ASP N . 50284 2 61 . 1 . 1 37 37 PHE H H 1 9.265524 . . . . . . . . 149 PHE H . 50284 2 62 . 1 . 1 37 37 PHE N N 15 125.1641 . . . . . . . . 149 PHE N . 50284 2 63 . 1 . 1 38 38 GLN H H 1 9.083369 . . . . . . . . 150 GLN H . 50284 2 64 . 1 . 1 38 38 GLN N N 15 127.2618 . . . . . . . . 150 GLN N . 50284 2 65 . 1 . 1 39 39 ARG H H 1 8.086584 . . . . . . . . 151 ARG H . 50284 2 66 . 1 . 1 39 39 ARG N N 15 125.4202 . . . . . . . . 151 ARG N . 50284 2 67 . 1 . 1 42 42 ASP H H 1 8.407485 . . . . . . . . 154 ASP H . 50284 2 68 . 1 . 1 42 42 ASP N N 15 119.8954 . . . . . . . . 154 ASP N . 50284 2 69 . 1 . 1 43 43 VAL H H 1 9.186804 . . . . . . . . 155 VAL H . 50284 2 70 . 1 . 1 43 43 VAL N N 15 120.9292 . . . . . . . . 155 VAL N . 50284 2 71 . 1 . 1 44 44 ALA H H 1 8.864773 . . . . . . . . 156 ALA H . 50284 2 72 . 1 . 1 44 44 ALA N N 15 127.9467 . . . . . . . . 156 ALA N . 50284 2 73 . 1 . 1 45 45 PHE H H 1 7.571927 . . . . . . . . 157 PHE H . 50284 2 74 . 1 . 1 45 45 PHE N N 15 118.8417 . . . . . . . . 157 PHE N . 50284 2 75 . 1 . 1 46 46 HIS H H 1 9.235535 . . . . . . . . 158 HIS H . 50284 2 76 . 1 . 1 46 46 HIS N N 15 133.2991 . . . . . . . . 158 HIS N . 50284 2 77 . 1 . 1 47 47 PHE H H 1 8.348385 . . . . . . . . 159 PHE H . 50284 2 78 . 1 . 1 47 47 PHE N N 15 127.2146 . . . . . . . . 159 PHE N . 50284 2 79 . 1 . 1 48 48 ASN H H 1 8.356014 . . . . . . . . 160 ASN H . 50284 2 80 . 1 . 1 48 48 ASN N N 15 122.6612 . . . . . . . . 160 ASN N . 50284 2 81 . 1 . 1 50 50 ARG H H 1 9.277765 . . . . . . . . 162 ARG H . 50284 2 82 . 1 . 1 50 50 ARG N N 15 126.1223 . . . . . . . . 162 ARG N . 50284 2 83 . 1 . 1 51 51 PHE H H 1 8.127681 . . . . . . . . 163 PHE H . 50284 2 84 . 1 . 1 51 51 PHE N N 15 118.7766 . . . . . . . . 163 PHE N . 50284 2 85 . 1 . 1 52 52 ASN H H 1 8.642433 . . . . . . . . 164 ASN H . 50284 2 86 . 1 . 1 52 52 ASN N N 15 117.3395 . . . . . . . . 164 ASN N . 50284 2 87 . 1 . 1 53 53 GLU H H 1 8.964149 . . . . . . . . 165 GLU H . 50284 2 88 . 1 . 1 53 53 GLU N N 15 125.7926 . . . . . . . . 165 GLU N . 50284 2 89 . 1 . 1 55 55 ASN H H 1 8.024040 . . . . . . . . 167 ASN H . 50284 2 90 . 1 . 1 55 55 ASN N N 15 108.0740 . . . . . . . . 167 ASN N . 50284 2 91 . 1 . 1 56 56 ARG H H 1 7.365090 . . . . . . . . 168 ARG H . 50284 2 92 . 1 . 1 56 56 ARG N N 15 117.2812 . . . . . . . . 168 ARG N . 50284 2 93 . 1 . 1 57 57 ARG H H 1 7.869831 . . . . . . . . 169 ARG H . 50284 2 94 . 1 . 1 57 57 ARG N N 15 118.9006 . . . . . . . . 169 ARG N . 50284 2 95 . 1 . 1 58 58 VAL H H 1 8.560123 . . . . . . . . 170 VAL H . 50284 2 96 . 1 . 1 58 58 VAL N N 15 121.7718 . . . . . . . . 170 VAL N . 50284 2 97 . 1 . 1 59 59 ILE H H 1 8.722225 . . . . . . . . 171 ILE H . 50284 2 98 . 1 . 1 59 59 ILE N N 15 124.8606 . . . . . . . . 171 ILE N . 50284 2 99 . 1 . 1 60 60 VAL H H 1 7.398144 . . . . . . . . 172 VAL H . 50284 2 100 . 1 . 1 60 60 VAL N N 15 127.9525 . . . . . . . . 172 VAL N . 50284 2 101 . 1 . 1 61 61 CYS H H 1 8.856404 . . . . . . . . 173 CYS H . 50284 2 102 . 1 . 1 61 61 CYS N N 15 123.8683 . . . . . . . . 173 CYS N . 50284 2 103 . 1 . 1 62 62 ASN H H 1 8.933842 . . . . . . . . 174 ASN H . 50284 2 104 . 1 . 1 62 62 ASN N N 15 119.1642 . . . . . . . . 174 ASN N . 50284 2 105 . 1 . 1 63 63 THR H H 1 10.05828 . . . . . . . . 175 THR H . 50284 2 106 . 1 . 1 63 63 THR N N 15 118.7159 . . . . . . . . 175 THR N . 50284 2 107 . 1 . 1 64 64 LYS H H 1 9.056894 . . . . . . . . 176 LYS H . 50284 2 108 . 1 . 1 64 64 LYS N N 15 130.7233 . . . . . . . . 176 LYS N . 50284 2 109 . 1 . 1 65 65 LEU H H 1 7.889021 . . . . . . . . 177 LEU H . 50284 2 110 . 1 . 1 65 65 LEU N N 15 126.1227 . . . . . . . . 177 LEU N . 50284 2 111 . 1 . 1 66 66 ASP H H 1 8.949312 . . . . . . . . 178 ASP H . 50284 2 112 . 1 . 1 66 66 ASP N N 15 125.9571 . . . . . . . . 178 ASP N . 50284 2 113 . 1 . 1 67 67 ASN H H 1 9.156248 . . . . . . . . 179 ASN H . 50284 2 114 . 1 . 1 67 67 ASN N N 15 108.4311 . . . . . . . . 179 ASN N . 50284 2 115 . 1 . 1 68 68 ASN H H 1 7.757282 . . . . . . . . 180 ASN H . 50284 2 116 . 1 . 1 68 68 ASN N N 15 117.7391 . . . . . . . . 180 ASN N . 50284 2 117 . 1 . 1 69 69 TRP H H 1 8.933081 . . . . . . . . 181 TRP H . 50284 2 118 . 1 . 1 69 69 TRP N N 15 126.7781 . . . . . . . . 181 TRP N . 50284 2 119 . 1 . 1 70 70 GLY H H 1 8.152203 . . . . . . . . 182 GLY H . 50284 2 120 . 1 . 1 70 70 GLY N N 15 110.3041 . . . . . . . . 182 GLY N . 50284 2 121 . 1 . 1 71 71 ARG H H 1 8.680947 . . . . . . . . 183 ARG H . 50284 2 122 . 1 . 1 71 71 ARG N N 15 125.2284 . . . . . . . . 183 ARG N . 50284 2 123 . 1 . 1 72 72 GLU H H 1 8.850592 . . . . . . . . 184 GLU H . 50284 2 124 . 1 . 1 72 72 GLU N N 15 125.1451 . . . . . . . . 184 GLU N . 50284 2 125 . 1 . 1 73 73 GLU H H 1 9.093716 . . . . . . . . 185 GLU H . 50284 2 126 . 1 . 1 73 73 GLU N N 15 122.0750 . . . . . . . . 185 GLU N . 50284 2 127 . 1 . 1 74 74 ARG H H 1 8.902717 . . . . . . . . 186 ARG H . 50284 2 128 . 1 . 1 74 74 ARG N N 15 124.7239 . . . . . . . . 186 ARG N . 50284 2 129 . 1 . 1 75 75 GLN H H 1 8.802191 . . . . . . . . 187 GLN H . 50284 2 130 . 1 . 1 75 75 GLN N N 15 121.8398 . . . . . . . . 187 GLN N . 50284 2 131 . 1 . 1 77 77 VAL H H 1 7.871091 . . . . . . . . 189 VAL H . 50284 2 132 . 1 . 1 77 77 VAL N N 15 125.6095 . . . . . . . . 189 VAL N . 50284 2 133 . 1 . 1 78 78 PHE H H 1 8.319757 . . . . . . . . 190 PHE H . 50284 2 134 . 1 . 1 78 78 PHE N N 15 125.6549 . . . . . . . . 190 PHE N . 50284 2 135 . 1 . 1 80 80 PHE H H 1 5.744863 . . . . . . . . 192 PHE H . 50284 2 136 . 1 . 1 80 80 PHE N N 15 113.8549 . . . . . . . . 192 PHE N . 50284 2 137 . 1 . 1 81 81 GLU H H 1 9.167797 . . . . . . . . 193 GLU H . 50284 2 138 . 1 . 1 81 81 GLU N N 15 120.0284 . . . . . . . . 193 GLU N . 50284 2 139 . 1 . 1 82 82 SER H H 1 9.025975 . . . . . . . . 194 SER H . 50284 2 140 . 1 . 1 82 82 SER N N 15 120.4957 . . . . . . . . 194 SER N . 50284 2 141 . 1 . 1 83 83 GLY H H 1 7.059672 . . . . . . . . 195 GLY H . 50284 2 142 . 1 . 1 83 83 GLY N N 15 112.6507 . . . . . . . . 195 GLY N . 50284 2 143 . 1 . 1 84 84 LYS H H 1 7.747820 . . . . . . . . 196 LYS H . 50284 2 144 . 1 . 1 84 84 LYS N N 15 118.1379 . . . . . . . . 196 LYS N . 50284 2 145 . 1 . 1 86 86 PHE H H 1 8.706011 . . . . . . . . 198 PHE H . 50284 2 146 . 1 . 1 86 86 PHE N N 15 116.3593 . . . . . . . . 198 PHE N . 50284 2 147 . 1 . 1 87 87 LYS H H 1 8.066938 . . . . . . . . 199 LYS H . 50284 2 148 . 1 . 1 87 87 LYS N N 15 121.6401 . . . . . . . . 199 LYS N . 50284 2 149 . 1 . 1 88 88 ILE H H 1 9.770574 . . . . . . . . 200 ILE H . 50284 2 150 . 1 . 1 88 88 ILE N N 15 127.3541 . . . . . . . . 200 ILE N . 50284 2 151 . 1 . 1 89 89 GLN H H 1 9.255402 . . . . . . . . 201 GLN H . 50284 2 152 . 1 . 1 89 89 GLN N N 15 125.2100 . . . . . . . . 201 GLN N . 50284 2 153 . 1 . 1 90 90 VAL H H 1 9.528304 . . . . . . . . 202 VAL H . 50284 2 154 . 1 . 1 90 90 VAL N N 15 124.0570 . . . . . . . . 202 VAL N . 50284 2 155 . 1 . 1 91 91 LEU H H 1 9.401597 . . . . . . . . 203 LEU H . 50284 2 156 . 1 . 1 91 91 LEU N N 15 130.4873 . . . . . . . . 203 LEU N . 50284 2 157 . 1 . 1 92 92 VAL H H 1 8.973301 . . . . . . . . 204 VAL H . 50284 2 158 . 1 . 1 92 92 VAL N N 15 127.4265 . . . . . . . . 204 VAL N . 50284 2 159 . 1 . 1 93 93 GLU H H 1 8.301845 . . . . . . . . 205 GLU H . 50284 2 160 . 1 . 1 93 93 GLU N N 15 128.2074 . . . . . . . . 205 GLU N . 50284 2 161 . 1 . 1 95 95 ASP H H 1 7.952145 . . . . . . . . 207 ASP H . 50284 2 162 . 1 . 1 95 95 ASP N N 15 107.0978 . . . . . . . . 207 ASP N . 50284 2 163 . 1 . 1 96 96 HIS H H 1 6.439036 . . . . . . . . 208 HIS H . 50284 2 164 . 1 . 1 96 96 HIS N N 15 116.1239 . . . . . . . . 208 HIS N . 50284 2 165 . 1 . 1 97 97 PHE H H 1 8.492320 . . . . . . . . 209 PHE H . 50284 2 166 . 1 . 1 97 97 PHE N N 15 114.6506 . . . . . . . . 209 PHE N . 50284 2 167 . 1 . 1 98 98 LYS H H 1 9.659213 . . . . . . . . 210 LYS H . 50284 2 168 . 1 . 1 98 98 LYS N N 15 123.6279 . . . . . . . . 210 LYS N . 50284 2 169 . 1 . 1 99 99 VAL H H 1 9.063473 . . . . . . . . 211 VAL H . 50284 2 170 . 1 . 1 99 99 VAL N N 15 123.5166 . . . . . . . . 211 VAL N . 50284 2 171 . 1 . 1 100 100 ALA H H 1 9.228656 . . . . . . . . 212 ALA H . 50284 2 172 . 1 . 1 100 100 ALA N N 15 130.4545 . . . . . . . . 212 ALA N . 50284 2 173 . 1 . 1 101 101 VAL H H 1 8.429233 . . . . . . . . 213 VAL H . 50284 2 174 . 1 . 1 101 101 VAL N N 15 121.0034 . . . . . . . . 213 VAL N . 50284 2 175 . 1 . 1 102 102 ASN H H 1 9.857730 . . . . . . . . 214 ASN H . 50284 2 176 . 1 . 1 102 102 ASN N N 15 127.4145 . . . . . . . . 214 ASN N . 50284 2 177 . 1 . 1 103 103 ASP H H 1 8.933260 . . . . . . . . 215 ASP H . 50284 2 178 . 1 . 1 103 103 ASP N N 15 107.7982 . . . . . . . . 215 ASP N . 50284 2 179 . 1 . 1 104 104 ALA H H 1 7.625574 . . . . . . . . 216 ALA H . 50284 2 180 . 1 . 1 104 104 ALA N N 15 121.6334 . . . . . . . . 216 ALA N . 50284 2 181 . 1 . 1 106 106 LEU H H 1 8.876576 . . . . . . . . 218 LEU H . 50284 2 182 . 1 . 1 106 106 LEU N N 15 128.0802 . . . . . . . . 218 LEU N . 50284 2 183 . 1 . 1 107 107 LEU H H 1 7.522030 . . . . . . . . 219 LEU H . 50284 2 184 . 1 . 1 107 107 LEU N N 15 110.0805 . . . . . . . . 219 LEU N . 50284 2 185 . 1 . 1 108 108 GLN H H 1 8.728843 . . . . . . . . 220 GLN H . 50284 2 186 . 1 . 1 108 108 GLN N N 15 119.1418 . . . . . . . . 220 GLN N . 50284 2 187 . 1 . 1 109 109 TYR H H 1 8.891903 . . . . . . . . 221 TYR H . 50284 2 188 . 1 . 1 109 109 TYR N N 15 125.6594 . . . . . . . . 221 TYR N . 50284 2 189 . 1 . 1 110 110 ASN H H 1 9.284094 . . . . . . . . 222 ASN H . 50284 2 190 . 1 . 1 110 110 ASN N N 15 129.8328 . . . . . . . . 222 ASN N . 50284 2 191 . 1 . 1 111 111 HIS H H 1 7.120874 . . . . . . . . 223 HIS H . 50284 2 192 . 1 . 1 111 111 HIS N N 15 117.2094 . . . . . . . . 223 HIS N . 50284 2 193 . 1 . 1 112 112 ARG H H 1 9.427008 . . . . . . . . 224 ARG H . 50284 2 194 . 1 . 1 112 112 ARG N N 15 125.3539 . . . . . . . . 224 ARG N . 50284 2 195 . 1 . 1 113 113 VAL H H 1 8.310804 . . . . . . . . 225 VAL H . 50284 2 196 . 1 . 1 113 113 VAL N N 15 120.5211 . . . . . . . . 225 VAL N . 50284 2 197 . 1 . 1 115 115 LYS H H 1 7.053514 . . . . . . . . 227 LYS H . 50284 2 198 . 1 . 1 115 115 LYS N N 15 120.6623 . . . . . . . . 227 LYS N . 50284 2 199 . 1 . 1 116 116 LEU H H 1 7.596242 . . . . . . . . 228 LEU H . 50284 2 200 . 1 . 1 116 116 LEU N N 15 122.8953 . . . . . . . . 228 LEU N . 50284 2 201 . 1 . 1 117 117 ASN H H 1 8.345516 . . . . . . . . 229 ASN H . 50284 2 202 . 1 . 1 117 117 ASN N N 15 112.8553 . . . . . . . . 229 ASN N . 50284 2 203 . 1 . 1 118 118 GLU H H 1 7.360061 . . . . . . . . 230 GLU H . 50284 2 204 . 1 . 1 118 118 GLU N N 15 116.3919 . . . . . . . . 230 GLU N . 50284 2 205 . 1 . 1 119 119 ILE H H 1 7.649812 . . . . . . . . 231 ILE H . 50284 2 206 . 1 . 1 119 119 ILE N N 15 122.1692 . . . . . . . . 231 ILE N . 50284 2 207 . 1 . 1 120 120 SER H H 1 7.654013 . . . . . . . . 232 SER H . 50284 2 208 . 1 . 1 120 120 SER N N 15 116.1463 . . . . . . . . 232 SER N . 50284 2 209 . 1 . 1 121 121 LYS H H 1 7.819101 . . . . . . . . 233 LYS H . 50284 2 210 . 1 . 1 121 121 LYS N N 15 120.9098 . . . . . . . . 233 LYS N . 50284 2 211 . 1 . 1 122 122 LEU H H 1 8.544538 . . . . . . . . 234 LEU H . 50284 2 212 . 1 . 1 122 122 LEU N N 15 124.5378 . . . . . . . . 234 LEU N . 50284 2 213 . 1 . 1 123 123 GLY H H 1 9.289716 . . . . . . . . 235 GLY H . 50284 2 214 . 1 . 1 123 123 GLY N N 15 114.4119 . . . . . . . . 235 GLY N . 50284 2 215 . 1 . 1 124 124 ILE H H 1 9.187121 . . . . . . . . 236 ILE H . 50284 2 216 . 1 . 1 124 124 ILE N N 15 126.8144 . . . . . . . . 236 ILE N . 50284 2 217 . 1 . 1 125 125 SER H H 1 9.124803 . . . . . . . . 237 SER H . 50284 2 218 . 1 . 1 125 125 SER N N 15 120.0277 . . . . . . . . 237 SER N . 50284 2 219 . 1 . 1 126 126 GLY H H 1 8.918703 . . . . . . . . 238 GLY H . 50284 2 220 . 1 . 1 126 126 GLY N N 15 107.6323 . . . . . . . . 238 GLY N . 50284 2 221 . 1 . 1 127 127 ASP H H 1 8.581624 . . . . . . . . 239 ASP H . 50284 2 222 . 1 . 1 127 127 ASP N N 15 122.4200 . . . . . . . . 239 ASP N . 50284 2 223 . 1 . 1 128 128 ILE H H 1 8.009195 . . . . . . . . 240 ILE H . 50284 2 224 . 1 . 1 128 128 ILE N N 15 112.2192 . . . . . . . . 240 ILE N . 50284 2 225 . 1 . 1 129 129 ASP H H 1 8.881957 . . . . . . . . 241 ASP H . 50284 2 226 . 1 . 1 129 129 ASP N N 15 121.0337 . . . . . . . . 241 ASP N . 50284 2 227 . 1 . 1 130 130 LEU H H 1 9.253250 . . . . . . . . 242 LEU H . 50284 2 228 . 1 . 1 130 130 LEU N N 15 126.3666 . . . . . . . . 242 LEU N . 50284 2 229 . 1 . 1 131 131 THR H H 1 8.994957 . . . . . . . . 243 THR H . 50284 2 230 . 1 . 1 131 131 THR N N 15 121.4434 . . . . . . . . 243 THR N . 50284 2 231 . 1 . 1 132 132 SER H H 1 7.732206 . . . . . . . . 244 SER H . 50284 2 232 . 1 . 1 132 132 SER N N 15 112.0140 . . . . . . . . 244 SER N . 50284 2 233 . 1 . 1 133 133 ALA H H 1 8.262674 . . . . . . . . 245 ALA H . 50284 2 234 . 1 . 1 133 133 ALA N N 15 125.8328 . . . . . . . . 245 ALA N . 50284 2 235 . 1 . 1 134 134 SER H H 1 8.530887 . . . . . . . . 246 SER H . 50284 2 236 . 1 . 1 134 134 SER N N 15 115.2376 . . . . . . . . 246 SER N . 50284 2 237 . 1 . 1 135 135 TYR H H 1 8.320823 . . . . . . . . 247 TYR H . 50284 2 238 . 1 . 1 135 135 TYR N N 15 115.1894 . . . . . . . . 247 TYR N . 50284 2 239 . 1 . 1 136 136 THR H H 1 8.840888 . . . . . . . . 248 THR H . 50284 2 240 . 1 . 1 136 136 THR N N 15 115.1250 . . . . . . . . 248 THR N . 50284 2 241 . 1 . 1 137 137 MET H H 1 8.080803 . . . . . . . . 249 MET H . 50284 2 242 . 1 . 1 137 137 MET N N 15 120.7715 . . . . . . . . 249 MET N . 50284 2 243 . 1 . 1 138 138 ILE H H 1 8.571333 . . . . . . . . 250 ILE H . 50284 2 244 . 1 . 1 138 138 ILE N N 15 125.1950 . . . . . . . . 250 ILE N . 50284 2 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_2 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_2 _Other_data_type_list.Entry_ID 50284 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Methyl relaxation P-Galectin3-C' _Other_data_type_list.Definition P_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 22.657 0.43909 70.517 0.39622 18.083 1.2894 58.739 2.7045 19.896 0.51246 71.682 0.79894 15.826 0.63478 57.169 1.5399 114 Leu Cd2 17.035 0.65885 64.248 1.0659 14.679 0.46807 53.185 0.81219 15.227 0.2055 60.766 0.41832 12.393 0.20011 52.96 0.8472 115 Ile Cd1 13.352 0.52049 37.332 0.90503 10.609 0.59387 31.583 5.472 11.591 0.10766 33.553 0.36252 9.6289 0.11375 27.047 0.4065 115 Ile Cg2 25.086 0.34154 69.706 0.39739 22.03 0.59692 54.228 1.3734 22.208 0.15707 65.465 0.52802 18.859 0.21846 53.39 1.2916 116 Val Cg1 29.202 0.24763 76.401 3.4887 26.973 2.0768 56.151 1.4653 26.682 0.8211 69.156 1.8527 23.727 0.80602 51.112 1.9728 120 Leu Cd2 21.988 2.4573 83.815 2.6235 15.577 1.2869 71.541 6.53 17.037 1.437 80.261 3.765 13.543 0.64678 70.655 3.5953 122 Leu Cd1 19.271 1.1658 89.725 9.3426 16.306 1.3309 66.834 9.4559 16.278 0.69688 82.725 5.4764 13.191 0.85174 74.649 2.9704 126 Val Cg1 32.855 2.2195 105.76 4.3661 33.105 9.0625 83.187 10.635 31.585 1.2659 102.11 1.4842 25.561 1.4047 86.598 3.5833 127 Val Cg2 38.709 1.3627 62.869 1.2749 30.068 1.6609 46.958 1.178 36.125 0.33771 59.615 0.33467 24.996 0.4575 42.356 2.0039 130 Met Ce 6.4642 0.10978 53.829 1.0051 8.1221 0.18575 48.239 1.5294 5.1549 0.1765 51.315 0.89179 5.9496 0.12109 48.083 0.43944 131 Leu Cd1 23.23 3.2314 67.122 9.3748 18.706 2.7308 57.425 9.7516 20.443 1.7702 82.694 3.7402 17.355 1.6707 86.292 4.2522 131 Leu Cd2 17.81 0.4869 84.495 1.7397 16.049 0.79625 63.371 2.1711 13.766 0.44431 77.697 2.092 12.888 0.28702 66.347 2.9147 132 Ile Cd1 8.676 0.62268 41.28 1.7739 8.0901 0.48574 39.135 5.7789 6.9626 0.10939 39.691 0.82618 6.2855 0.11602 37.647 0.60582 132 Ile Cg2 18.321 0.75269 103.08 2.2489 18.617 1.6589 85.677 6.5496 16.145 0.2701 96.771 1.3425 14.729 0.41484 86.472 2.4665 133 Thr Cg2 23.261 0.50197 119.11 4.7995 21.947 2.1666 106.32 8.1536 19.19 1.8301 108.5 6.0025 19.238 0.75338 97.459 2.5651 134 Ile Cd1 14.119 0.36512 45.556 1.5577 14.582 0.6312 34.569 4.0556 11.316 0.085878 42.108 0.79954 12.067 0.19908 35.153 0.97071 134 Ile Cg2 17.838 0.46311 96.561 1.5421 21.288 0.52773 81.572 4.918 15.836 0.39824 94.636 2.0678 15.388 0.18976 84.664 3.0665 135 Leu Cd1 16.051 0.50979 55.27 2.985 13.329 0.46807 51.033 3.5282 14.638 0.28678 51.67 0.33034 11.838 0.27267 44.39 1.3252 135 Leu Cd2 19.019 0.12442 53.775 0.87768 15.553 0.3126 41.914 1.4771 17.349 0.11322 52.597 0.90628 13.261 0.21527 40.988 1.9142 137 Thr Cg1 34.231 2.1963 85.592 2.9493 29.714 1.2532 73.906 2.8632 30.927 1.0495 83.582 1.0899 24.733 0.4212 64.843 3.2418 138 Val Cg1 17.873 1.2023 113.11 6.8544 16.971 2.879 96.237 8.7016 14.673 0.35498 103.76 1.9875 15.624 0.53023 94.712 2.7511 142 Ala Cb 33.855 3.417 129.95 4.115 28.525 3.4094 111.89 10.577 31.236 1.8595 123.37 4.9363 25.904 1.0314 102.53 8.1744 145 Ile Cd1 13.976 1.1006 94.938 4.6828 16.913 3.0215 74.757 19.098 11.382 0.21918 86.752 1.4298 12.561 0.18227 81.636 1.9978 145 Ile Cg2 20.294 1.4763 99.714 1.7453 17.536 3.0036 82.525 7.0493 16.85 0.33234 93.47 1.6963 15.194 0.42556 80.126 1.8746 146 Ala Cb 29.566 1.7907 126.51 6.1375 24.883 3.326 108.68 8.915 25.796 0.84431 117 1.2381 21.856 0.80208 100.63 4.7669 147 Leu Cd1 30.51 0.65585 56.653 0.45404 21.954 0.63817 39.257 1.2367 27.996 0.40734 50.892 0.98542 20.685 0.6976 39.347 0.58584 147 Leu Cd2 27.772 1.1467 58.473 1.5833 20.485 1.1811 40.303 4.4687 29.045 1.1214 54.155 0.89522 20.497 0.42261 40.301 1.9163 155 Val Cg1 44.643 4.4346 138.2 3.367 22.928 7.7531 132.42 27.92 43.331 2.2674 121 2.8068 32.941 2.9946 99.295 5.0785 155 Val Cg2 21.332 0.7455 108.44 2.9957 22.009 1.9213 97.624 4.0866 18.289 0.27569 100.34 1.1428 17.151 0.66157 88.642 4.5938 156 Ala Cb 43.714 3.3978 147.73 5.87 39.736 14.389 107.09 11.53 41.255 5.1805 132.26 5.6103 35.768 4.1044 117.6 9.0263 170 Val Cg1 31.514 1.7042 73.323 1.7289 25.762 1.0801 64.839 2.959 29.456 0.68092 73.78 1.3081 22.569 0.46259 56.78 0.74482 170 Val Cg2 38.838 1.3696 87.208 2.0187 29.772 3.1487 58.204 2.0608 37.271 1.3202 84.965 2.9686 27.989 0.93977 67.193 3.0742 171 Ile Cd1 15.87 1.228 55.406 3.2104 14.838 1.1937 50.549 4.8288 14.233 0.33088 48.407 1.1495 11.942 0.16107 42.245 1.6911 171 Ile Cg2 18.207 0.48865 108.03 2.9552 18.395 0.94446 90.206 5.3514 15.437 0.4022 100.64 2.5651 14.39 0.59582 86.778 5.7457 172 Val Cg1 17.757 1.09 106.14 2.8276 20.258 0.99509 94.644 7.5598 14.494 0.53705 99.033 1.1391 13.618 0.56863 90.263 3.2156 172 Val Cg2 30.968 1.051 114.16 4.095 28.999 5.8245 92.487 11.212 27.557 1.003 115.41 5.9633 22.909 1.0179 98.033 9.2236 177 Leu Cd1 15.855 0.60845 50.441 3.1107 12.381 0.65686 46.515 3.1979 14.567 0.44641 49.723 1.2296 11.669 0.30635 42.917 2.0862 177 Leu Cd2 13.498 0.83655 63.794 2.3105 12.366 0.70759 52.646 3.6042 12.936 0.47645 59.065 2.8707 10.5 0.41063 46.183 2.2011 189 Val Cg1 29.883 1.6325 97.765 2.2098 23.715 0.74607 77.322 6.557 24.394 0.57329 92.943 1.1386 20.571 0.43954 79.915 1.8859 189 Val Cg2 21.347 0.54909 89.554 1.5793 19.377 1.0452 77.531 3.0852 18.425 0.38895 85.043 0.50224 16.979 0.24823 73.212 1.9943 200 Ile Cd1 11.621 0.81082 83.334 6.4581 15.365 1.2407 70.941 7.4907 10.076 0.11046 81.518 1.2523 11.52 0.21562 70.003 1.568 200 Ile Cg2 16.904 0.50633 99.181 2.7452 17.151 0.58977 81.847 4.4298 14.056 0.28867 92.228 2.509 13.62 0.27507 81.111 3.793 202 Val Cg1 19.842 1.5684 98.802 3.6883 19.296 1.7548 91.518 6.2203 14.929 0.76226 104.16 2.108 13.911 0.36896 89.373 3.542 203 Leu Cd1 16.337 0.50004 75.783 1.4333 14.016 1.083 68.347 1.5799 14.454 0.36531 72.529 1.0149 13.169 0.28007 62.566 2.6082 203 Leu Cd2 21.056 1.0931 75.124 7.2115 15.638 3.0511 90.307 10.966 18.677 0.51113 74.092 5.6313 15.362 0.85405 65.874 3.7003 204 Val Cg1 21.258 0.86778 119.34 1.8953 20.787 2.3729 99.607 5.8297 18.212 0.58392 107.57 1.7491 16.966 0.53739 88.396 2.2791 204 Val Cg2 14.916 1.1505 107.53 2.9628 18.673 0.85731 97.389 5.1954 13.997 0.51273 103.6 1.4879 13.573 0.49916 87.633 5.0311 211 Val Cg1 22.451 0.41907 109.93 3.0914 21.474 3.1401 85.267 10.436 19.538 0.42598 100.48 2.124 16.504 0.54956 89.13 1.4292 211 Val Cg2 21.704 0.85381 113.99 4.6379 18.504 1.8247 106.1 2.7631 15.108 0.43458 105.3 3.0442 15.096 0.35413 93.189 5.2945 212 Ala Cb 24.833 0.82813 116.69 3.5637 22.636 1.6749 104.28 5.3167 21.435 0.55366 117.5 1.5383 18.555 0.51062 96.867 2.0999 213 Val Cg1 36.225 1.8078 115.36 5.8496 23.382 4.6626 113.83 9.4751 31.741 1.7774 115.16 2.0838 24.154 1.3595 95.342 2.5761 213 Val Cg2 16.804 0.94166 79.56 2.3197 15.921 1.3585 63.586 2.5926 16.197 0.45195 71.97 1.3837 11.913 0.41588 59.086 1.5828 216 Ala Cb 22.145 0.52962 110.93 1.5198 21.013 0.75847 97.838 2.1996 18.883 0.19006 108.9 2.1339 16.711 0.29449 93.742 1.6376 218 Leu Cd1 34.131 4.6895 105.38 4.5473 25.548 3.3915 83.992 10.189 27.106 1.5177 104.58 3.9685 21.401 1.9232 97.517 5.6329 218 Leu Cd2 25.592 2.4761 94.624 10.33 20.182 3.0495 74.627 7.2766 19.204 1.1112 87.247 3.7666 16.986 2.1922 77.936 6.7412 219 Leu Cd1 28.005 2.9093 100.2 10.795 16.457 5.4118 90.754 29.087 22.83 1.2629 90.661 5.5376 18.208 2.1827 100.55 8.5911 225 Val Cg1 26.609 1.1325 108.17 4.4807 21.862 2.4832 81.02 3.4637 22.707 0.66095 99.647 3.9183 19.176 0.38435 88.86 2.0568 225 Val Cg2 27.459 1.2304 98.842 2.5284 28.462 1.398 84.878 10.864 24.72 0.35581 98.142 2.6154 20.918 0.54251 86.844 4.8374 228 Leu Cd1 33.398 2.2602 91.847 2.5041 23.138 3.1216 85.01 12.105 29.897 1.7009 92.745 1.384 23.344 1.3327 76.163 4.4466 228 Leu Cd2 26.729 1.8244 93.163 2.9301 21.988 2.8364 81.653 10.407 25.687 1.0116 88.193 3.6894 20.677 1.2749 79.547 5.4782 231 Ile Cd1 15.922 0.82109 83.84 9.1063 13.957 1.8958 68.329 3.6721 11.959 0.339 74.918 1.1013 12.338 0.35017 63.655 0.94888 231 Ile Cg2 16.727 1.3228 105.51 1.2142 15.481 1.7062 93.852 3.6412 12.748 0.68901 98.908 1.9938 13.024 0.31607 90.593 1.987 234 Leu Cd1 15.177 2.3042 86.967 9.5119 15.05 1.4924 71.431 6.8169 11.334 0.69006 79.106 7.7887 11.745 0.79097 71.17 4.8752 234 Leu Cd2 21.477 2.5333 83.249 5.285 23.738 3.2523 97.056 11.889 20.358 1.185 82.081 4.5703 14.215 0.92358 81.065 4.3459 236 Ile Cd1 11.227 0.65371 66.088 1.7098 12.486 1.0923 54.448 3.9306 8.8695 0.33498 62.459 0.76426 9.4743 0.15709 56.637 2.0336 236 Ile Cg2 15.933 0.38418 103.3 1.7161 18.314 0.82547 92.09 6.1453 14.314 0.31045 98.363 2.5685 13.557 0.28209 86.275 3.4439 240 Ile Cd1 11.437 0.86026 68.942 1.6168 12.251 0.8573 54.863 1.4939 9.5297 0.15938 60.398 1.2638 8.93 0.23206 55.997 0.9447 243 Thr Cg2 23.087 4.4325 74.203 0.91556 22.366 1.4619 58.184 4.1118 24.326 0.25938 71.902 1.1221 21.312 0.66098 58.04 1.2587 245 Ala Cb 31.455 7.389 147.39 35.659 32.421 3.5898 86.622 12.727 42.158 2.5634 110.4 2.3797 32.94 1.2482 80.797 7.3129 248 Thr Cg1 24.899 0.48658 86.405 1.6613 24.674 1.3819 67.498 4.8678 23.382 0.52302 87.393 3.1088 20.554 1.1136 65.201 2.9372 249 Met Ce 9.9011 0.22881 57.499 1.1783 10.796 0.080806 51.874 2.622 7.9333 0.17053 54.279 1.1252 8.4081 0.19434 50.85 1.5291 250 Ile Cd1 9.7009 0.34652 50.209 1.4431 10.038 0.42256 42.386 1.1594 8.4603 0.083701 44.647 0.34365 8.2808 0.10547 39.636 0.75258 250 Ile Cg2 20.642 0.36241 77.722 1.0275 20.287 0.79852 63.34 1.6517 18.419 0.29646 73.959 1.0896 15.57 0.26403 61.959 1.6676 ; 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' . . . 50284 1 17 'R1(Dz)_methyl 600' . . . 50284 1 18 'R2(D+)_methyl 500' . . . 50284 1 19 'R2(D+)_methyl 600' . . . 50284 1 20 'R(3Dz^2-2)_methyl 500' . . . 50284 1 21 'R(3Dz^2-2)_methyl 600' . . . 50284 1 22 'R(D+Dz + DzD+)_methyl 500' . . . 50284 1 23 'R(D+Dz + DzD+)_methyl 600' . . . 50284 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 . . 50284 1 3 $software_3 . . 50284 1 4 $software_4 . . 50284 1 7 $software_7 . . 50284 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 50284 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'P-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' . . . 50284 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 . . 50284 1 3 $software_3 . . 50284 1 4 $software_4 . . 50284 1 5 $software_5 . . 50284 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 0.388457 0.204279 . . . 114 LEU N . 114 LEU H 50284 1 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.686136 0.029093 . . . 115 ILE N . 115 ILE H 50284 1 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.704841 0.035199 . . . 116 VAL N . 116 VAL H 50284 1 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.770775 0.041405 . . . 118 TYR N . 118 TYR H 50284 1 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.858809 0.048435 . . . 119 ASN N . 119 ASN H 50284 1 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.805878 0.039790 . . . 120 LEU N . 120 LEU H 50284 1 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.863788 0.040821 . . . 122 LEU N . 122 LEU H 50284 1 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.872808 0.225647 . . . 124 GLY N . 124 GLY H 50284 1 9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.791084 0.033679 . . . 125 GLY N . 125 GLY H 50284 1 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.731170 0.033597 . . . 126 VAL N . 126 VAL H 50284 1 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.826691 0.041070 . . . 127 VAL N . 127 VAL H 50284 1 12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.810410 0.042168 . . . 129 ARG N . 129 ARG H 50284 1 13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.793267 0.031888 . . . 130 MET N . 130 MET H 50284 1 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.805226 0.044934 . . . 131 LEU N . 131 LEU H 50284 1 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.834257 0.043429 . . . 132 ILE N . 132 ILE H 50284 1 16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.821597 0.037990 . . . 133 THR N . 133 THR H 50284 1 17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.837499 0.039960 . . . 134 ILE N . 134 ILE H 50284 1 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.936462 0.048384 . . . 135 LEU N . 135 LEU H 50284 1 19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.839611 0.030184 . . . 136 GLY N . 136 GLY H 50284 1 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.861068 0.040789 . . . 137 THR N . 137 THR H 50284 1 21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.910714 0.041082 . . . 138 VAL N . 138 VAL H 50284 1 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.900663 0.044223 . . . 139 LYS N . 139 LYS H 50284 1 23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.807673 0.156397 . . . 141 ASN N . 141 ASN H 50284 1 24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.756016 0.023303 . . . 142 ALA N . 142 ALA H 50284 1 25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.816111 0.047599 . . . 143 ASN N . 143 ASN H 50284 1 26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.864591 0.041625 . . . 144 ARG N . 144 ARG H 50284 1 27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.751593 0.038017 . . . 145 ILE N . 145 ILE H 50284 1 28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.874023 0.038374 . . . 146 ALA N . 146 ALA H 50284 1 29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.949766 0.050747 . . . 147 LEU N . 147 LEU H 50284 1 30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.904038 0.042900 . . . 148 ASP N . 148 ASP H 50284 1 31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.762970 0.263396 . . . 149 PHE N . 149 PHE H 50284 1 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.867380 0.044015 . . . 150 GLN N . 150 GLN H 50284 1 33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.825427 0.045714 . . . 151 ARG N . 151 ARG H 50284 1 34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.881354 0.036459 . . . 154 ASP N . 154 ASP H 50284 1 35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.844097 0.044192 . . . 155 VAL N . 155 VAL H 50284 1 36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.867272 0.028862 . . . 156 ALA N . 156 ALA H 50284 1 37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.789427 0.032359 . . . 157 PHE N . 157 PHE H 50284 1 38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.862512 0.053301 . . . 158 HIS N . 158 HIS H 50284 1 39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.831908 0.042082 . . . 159 PHE N . 159 PHE H 50284 1 40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.905485 0.047925 . . . 160 ASN N . 160 ASN H 50284 1 41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.788269 0.040556 . . . 162 ARG N . 162 ARG H 50284 1 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.836079 0.047865 . . . 163 PHE N . 163 PHE H 50284 1 43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.849190 0.038222 . . . 164 ASN N . 164 ASN H 50284 1 44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.790656 0.023102 . . . 165 GLU N . 165 GLU H 50284 1 45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.820686 0.036528 . . . 167 ASN N . 167 ASN H 50284 1 46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.768958 0.029191 . . . 168 ARG N . 168 ARG H 50284 1 47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.798319 0.035372 . . . 169 ARG N . 169 ARG H 50284 1 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.808383 0.033137 . . . 170 VAL N . 170 VAL H 50284 1 49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.819445 0.040255 . . . 171 ILE N . 171 ILE H 50284 1 50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.778991 0.038718 . . . 172 VAL N . 172 VAL H 50284 1 51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.940343 0.054683 . . . 173 CYS N . 173 CYS H 50284 1 52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.826375 0.034634 . . . 174 ASN N . 174 ASN H 50284 1 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.848193 0.041941 . . . 175 THR N . 175 THR H 50284 1 54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.906556 0.051364 . . . 176 LYS N . 176 LYS H 50284 1 55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.855418 0.038804 . . . 177 LEU N . 177 LEU H 50284 1 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.794356 0.032896 . . . 178 ASP N . 178 ASP H 50284 1 57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.825446 0.036195 . . . 179 ASN N . 179 ASN H 50284 1 58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.809269 0.028299 . . . 180 ASN N . 180 ASN H 50284 1 59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.945977 0.050702 . . . 181 TRP N . 181 TRP H 50284 1 60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.822020 0.039854 . . . 182 GLY N . 182 GLY H 50284 1 61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.934017 0.048351 . . . 183 ARG N . 183 ARG H 50284 1 62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.800861 0.032440 . . . 184 GLU N . 184 GLU H 50284 1 63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.757875 0.037945 . . . 185 GLU N . 185 GLU H 50284 1 64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.854623 0.096502 . . . 186 ARG N . 186 ARG H 50284 1 65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.834188 0.042104 . . . 187 GLN N . 187 GLN H 50284 1 66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.874388 0.037719 . . . 189 VAL N . 189 VAL H 50284 1 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.994433 0.067364 . . . 190 PHE N . 190 PHE H 50284 1 68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.779727 0.028129 . . . 192 PHE N . 192 PHE H 50284 1 69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.876677 0.041269 . . . 193 GLU N . 193 GLU H 50284 1 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.909709 0.069710 . . . 194 SER N . 194 SER H 50284 1 71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.782292 0.040519 . . . 195 GLY N . 195 GLY H 50284 1 72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.818222 0.033338 . . . 196 LYS N . 196 LYS H 50284 1 73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.830524 0.035185 . . . 198 PHE N . 198 PHE H 50284 1 74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.862846 0.045147 . . . 199 LYS N . 199 LYS H 50284 1 75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.854864 0.038457 . . . 200 ILE N . 200 ILE H 50284 1 76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.853109 0.020994 . . . 201 GLN N . 201 GLN H 50284 1 77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.891745 0.044928 . . . 202 VAL N . 202 VAL H 50284 1 78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.921900 0.050323 . . . 203 LEU N . 203 LEU H 50284 1 79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.879039 0.047526 . . . 204 VAL N . 204 VAL H 50284 1 80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.947979 0.047293 . . . 205 GLU N . 205 GLU H 50284 1 81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.885560 0.064867 . . . 207 ASP N . 207 ASP H 50284 1 82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.800530 0.035050 . . . 208 HIS N . 208 HIS H 50284 1 83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.846052 0.047653 . . . 209 PHE N . 209 PHE H 50284 1 84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.897980 0.044970 . . . 210 LYS N . 210 LYS H 50284 1 85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.854829 0.030892 . . . 211 VAL N . 211 VAL H 50284 1 86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.874300 0.042024 . . . 212 ALA N . 212 ALA H 50284 1 87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.788596 0.037455 . . . 213 VAL N . 213 VAL H 50284 1 88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.811675 0.037402 . . . 214 ASN N . 214 ASN H 50284 1 89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.799061 0.024283 . . . 215 ASP N . 215 ASP H 50284 1 90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.844638 0.029328 . . . 216 ALA N . 216 ALA H 50284 1 91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.768321 0.039543 . . . 218 LEU N . 218 LEU H 50284 1 92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.796861 0.043455 . . . 219 LEU N . 219 LEU H 50284 1 93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.795074 0.039523 . . . 220 GLN N . 220 GLN H 50284 1 94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.781302 0.038427 . . . 221 TYR N . 221 TYR H 50284 1 95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.745773 0.030880 . . . 222 ASN N . 222 ASN H 50284 1 96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.834577 0.033592 . . . 223 HIS N . 223 HIS H 50284 1 97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.889332 0.062166 . . . 224 ARG N . 224 ARG H 50284 1 98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.897239 0.056549 . . . 225 VAL N . 225 VAL H 50284 1 99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.759856 0.070408 . . . 227 LYS N . 227 LYS H 50284 1 100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.883469 0.039250 . . . 228 LEU N . 228 LEU H 50284 1 101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.833799 0.028993 . . . 229 ASN N . 229 ASN H 50284 1 102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.847053 0.037864 . . . 230 GLU N . 230 GLU H 50284 1 103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.830258 0.036520 . . . 231 ILE N . 231 ILE H 50284 1 104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.728328 0.037955 . . . 232 SER N . 232 SER H 50284 1 105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.857096 0.032397 . . . 233 LYS N . 233 LYS H 50284 1 106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.777806 0.039355 . . . 234 LEU N . 234 LEU H 50284 1 107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.840586 0.044155 . . . 235 GLY N . 235 GLY H 50284 1 108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.841258 0.047605 . . . 236 ILE N . 236 ILE H 50284 1 109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.917196 0.039326 . . . 237 SER N . 237 SER H 50284 1 110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.873170 0.042768 . . . 238 GLY N . 238 GLY H 50284 1 111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.894368 0.038496 . . . 239 ASP N . 239 ASP H 50284 1 112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.803548 0.036598 . . . 240 ILE N . 240 ILE H 50284 1 113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.844512 0.047073 . . . 241 ASP N . 241 ASP H 50284 1 114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.868806 0.040833 . . . 242 LEU N . 242 LEU H 50284 1 115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.905339 0.058543 . . . 243 THR N . 243 THR H 50284 1 116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.805697 0.032090 . . . 244 SER N . 244 SER H 50284 1 117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.876272 0.036278 . . . 245 ALA N . 245 ALA H 50284 1 118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.837904 0.031538 . . . 246 SER N . 246 SER H 50284 1 119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.847393 0.032513 . . . 247 TYR N . 247 TYR H 50284 1 120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.836489 0.036169 . . . 248 THR N . 248 THR H 50284 1 121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.822310 0.037024 . . . 249 MET N . 249 MET H 50284 1 122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.843149 0.038870 . . . 250 ILE N . 250 ILE H 50284 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 50284 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Name 'P-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' . . . 50284 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 . . 50284 2 3 $software_3 . . 50284 2 4 $software_4 . . 50284 2 5 $software_5 . . 50284 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 0.372629 0.103038 . . . 114 LEU N . 114 LEU H 50284 2 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.674677 0.012392 . . . 115 ILE N . 115 ILE H 50284 2 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.666431 0.015965 . . . 116 VAL N . 116 VAL H 50284 2 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.781778 0.020660 . . . 118 TYR N . 118 TYR H 50284 2 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.764018 0.021266 . . . 119 ASN N . 119 ASN H 50284 2 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.807268 0.018406 . . . 120 LEU N . 120 LEU H 50284 2 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.791521 0.019453 . . . 122 LEU N . 122 LEU H 50284 2 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.787056 0.216194 . . . 124 GLY N . 124 GLY H 50284 2 9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.785857 0.015018 . . . 125 GLY N . 125 GLY H 50284 2 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.733496 0.016538 . . . 126 VAL N . 126 VAL H 50284 2 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.786390 0.018975 . . . 127 VAL N . 127 VAL H 50284 2 12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.783647 0.019713 . . . 129 ARG N . 129 ARG H 50284 2 13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.791466 0.015789 . . . 130 MET N . 130 MET H 50284 2 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.802981 0.021398 . . . 131 LEU N . 131 LEU H 50284 2 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.805244 0.020492 . . . 132 ILE N . 132 ILE H 50284 2 16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.811475 0.017269 . . . 133 THR N . 133 THR H 50284 2 17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.804395 0.018572 . . . 134 ILE N . 134 ILE H 50284 2 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.824627 0.019612 . . . 135 LEU N . 135 LEU H 50284 2 19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.790363 0.012761 . . . 136 GLY N . 136 GLY H 50284 2 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.776159 0.016867 . . . 137 THR N . 137 THR H 50284 2 21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.772487 0.018377 . . . 138 VAL N . 138 VAL H 50284 2 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.773081 0.018256 . . . 139 LYS N . 139 LYS H 50284 2 23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.785797 0.104977 . . . 141 ASN N . 141 ASN H 50284 2 24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.701712 0.009725 . . . 142 ALA N . 142 ALA H 50284 2 25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.783934 0.024260 . . . 143 ASN N . 143 ASN H 50284 2 26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.772996 0.018712 . . . 144 ARG N . 144 ARG H 50284 2 27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.783266 0.020068 . . . 145 ILE N . 145 ILE H 50284 2 28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.785243 0.016491 . . . 146 ALA N . 146 ALA H 50284 2 29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.811912 0.023181 . . . 147 LEU N . 147 LEU H 50284 2 30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.816184 0.018774 . . . 148 ASP N . 148 ASP H 50284 2 31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.812007 0.010812 . . . 149 PHE N . 149 PHE H 50284 2 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.791365 0.019189 . . . 150 GLN N . 150 GLN H 50284 2 33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.822126 0.021298 . . . 151 ARG N . 151 ARG H 50284 2 34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.785246 0.016121 . . . 154 ASP N . 154 ASP H 50284 2 35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.766393 0.020358 . . . 155 VAL N . 155 VAL H 50284 2 36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.825990 0.015787 . . . 156 ALA N . 156 ALA H 50284 2 37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.800390 0.016164 . . . 157 PHE N . 157 PHE H 50284 2 38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.815682 0.023929 . . . 158 HIS N . 158 HIS H 50284 2 39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.802670 0.020252 . . . 159 PHE N . 159 PHE H 50284 2 40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.810961 0.021692 . . . 160 ASN N . 160 ASN H 50284 2 41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.779603 0.023020 . . . 162 ARG N . 162 ARG H 50284 2 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.768177 0.023448 . . . 163 PHE N . 163 PHE H 50284 2 43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.773567 0.016590 . . . 164 ASN N . 164 ASN H 50284 2 44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.735406 0.015586 . . . 165 GLU N . 165 GLU H 50284 2 45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.769266 0.015854 . . . 167 ASN N . 167 ASN H 50284 2 46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.800903 0.015835 . . . 168 ARG N . 168 ARG H 50284 2 47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.737005 0.016207 . . . 169 ARG N . 169 ARG H 50284 2 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.789742 0.016183 . . . 170 VAL N . 170 VAL H 50284 2 49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.779365 0.018749 . . . 171 ILE N . 171 ILE H 50284 2 50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.757926 0.017757 . . . 172 VAL N . 172 VAL H 50284 2 51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.803951 0.022591 . . . 173 CYS N . 173 CYS H 50284 2 52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.807903 0.016538 . . . 174 ASN N . 174 ASN H 50284 2 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.778878 0.020055 . . . 175 THR N . 175 THR H 50284 2 54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.816056 0.020954 . . . 176 LYS N . 176 LYS H 50284 2 55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.783188 0.018450 . . . 177 LEU N . 177 LEU H 50284 2 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.818603 0.016925 . . . 178 ASP N . 178 ASP H 50284 2 57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.812567 0.016811 . . . 179 ASN N . 179 ASN H 50284 2 58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.789296 0.014352 . . . 180 ASN N . 180 ASN H 50284 2 59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.784115 0.020736 . . . 181 TRP N . 181 TRP H 50284 2 60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.795652 0.018313 . . . 182 GLY N . 182 GLY H 50284 2 61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.787218 0.021842 . . . 183 ARG N . 183 ARG H 50284 2 62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.784049 0.015635 . . . 184 GLU N . 184 GLU H 50284 2 63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.810342 0.020399 . . . 185 GLU N . 185 GLU H 50284 2 64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.757924 0.055388 . . . 186 ARG N . 186 ARG H 50284 2 65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.767084 0.018499 . . . 187 GLN N . 187 GLN H 50284 2 66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.775490 0.018051 . . . 189 VAL N . 189 VAL H 50284 2 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.789842 0.028844 . . . 190 PHE N . 190 PHE H 50284 2 68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.737695 0.012792 . . . 192 PHE N . 192 PHE H 50284 2 69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.765365 0.017266 . . . 193 GLU N . 193 GLU H 50284 2 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.760555 0.032170 . . . 194 SER N . 194 SER H 50284 2 71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.769392 0.019059 . . . 195 GLY N . 195 GLY H 50284 2 72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 1.023099 0.026452 . . . 196 LYS N . 196 LYS H 50284 2 73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.800714 0.016135 . . . 198 PHE N . 198 PHE H 50284 2 74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.800691 0.020869 . . . 199 LYS N . 199 LYS H 50284 2 75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.807243 0.018722 . . . 200 ILE N . 200 ILE H 50284 2 76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.808517 0.024383 . . . 201 GLN N . 201 GLN H 50284 2 77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.804489 0.020599 . . . 202 VAL N . 202 VAL H 50284 2 78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.774690 0.021684 . . . 203 LEU N . 203 LEU H 50284 2 79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.809431 0.021284 . . . 204 VAL N . 204 VAL H 50284 2 80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.816954 0.021198 . . . 205 GLU N . 205 GLU H 50284 2 81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.774435 0.037319 . . . 207 ASP N . 207 ASP H 50284 2 82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.789217 0.019782 . . . 208 HIS N . 208 HIS H 50284 2 83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.801384 0.022750 . . . 209 PHE N . 209 PHE H 50284 2 84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.817029 0.022100 . . . 210 LYS N . 210 LYS H 50284 2 85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.798283 0.020454 . . . 211 VAL N . 211 VAL H 50284 2 86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.811292 0.017592 . . . 212 ALA N . 212 ALA H 50284 2 87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.794885 0.019042 . . . 213 VAL N . 213 VAL H 50284 2 88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.808250 0.020540 . . . 214 ASN N . 214 ASN H 50284 2 89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.783684 0.016084 . . . 215 ASP N . 215 ASP H 50284 2 90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.810387 0.013007 . . . 216 ALA N . 216 ALA H 50284 2 91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.763897 0.026960 . . . 218 LEU N . 218 LEU H 50284 2 92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.847094 0.026779 . . . 219 LEU N . 219 LEU H 50284 2 93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.791543 0.018039 . . . 220 GLN N . 220 GLN H 50284 2 94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.814603 0.021061 . . . 221 TYR N . 221 TYR H 50284 2 95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.799618 0.014302 . . . 222 ASN N . 222 ASN H 50284 2 96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.801301 0.015184 . . . 223 HIS N . 223 HIS H 50284 2 97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.817378 0.032473 . . . 224 ARG N . 224 ARG H 50284 2 98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.729590 0.020963 . . . 225 VAL N . 225 VAL H 50284 2 99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.729164 0.046297 . . . 227 LYS N . 227 LYS H 50284 2 100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.765717 0.016639 . . . 228 LEU N . 228 LEU H 50284 2 101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.790786 0.013626 . . . 229 ASN N . 229 ASN H 50284 2 102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.800449 0.017891 . . . 230 GLU N . 230 GLU H 50284 2 103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.795224 0.018023 . . . 231 ILE N . 231 ILE H 50284 2 104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.696349 0.017040 . . . 232 SER N . 232 SER H 50284 2 105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.769184 0.014010 . . . 233 LYS N . 233 LYS H 50284 2 106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.789467 0.021443 . . . 234 LEU N . 234 LEU H 50284 2 107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.773991 0.019924 . . . 235 GLY N . 235 GLY H 50284 2 108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.798737 0.022047 . . . 236 ILE N . 236 ILE H 50284 2 109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.834100 0.015920 . . . 237 SER N . 237 SER H 50284 2 110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.817754 0.019686 . . . 238 GLY N . 238 GLY H 50284 2 111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.788128 0.017066 . . . 239 ASP N . 239 ASP H 50284 2 112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.800375 0.019344 . . . 240 ILE N . 240 ILE H 50284 2 113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.803901 0.019544 . . . 241 ASP N . 241 ASP H 50284 2 114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.779009 0.018667 . . . 242 LEU N . 242 LEU H 50284 2 115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.773703 0.024578 . . . 243 THR N . 243 THR H 50284 2 116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.799795 0.014928 . . . 244 SER N . 244 SER H 50284 2 117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.796506 0.016056 . . . 245 ALA N . 245 ALA H 50284 2 118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.799361 0.014288 . . . 246 SER N . 246 SER H 50284 2 119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.799886 0.014474 . . . 247 TYR N . 247 TYR H 50284 2 120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.803665 0.015717 . . . 248 THR N . 248 THR H 50284 2 121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.749023 0.016965 . . . 249 MET N . 249 MET H 50284 2 122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.778819 0.017334 . . . 250 ILE N . 250 ILE H 50284 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 50284 _Heteronucl_NOE_list.ID 3 _Heteronucl_NOE_list.Name 'P-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' . . . 50284 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 . . 50284 3 3 $software_3 . . 50284 3 4 $software_4 . . 50284 3 5 $software_5 . . 50284 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 0.471487 0.026917 . . . 114 LEU N . 114 LEU H 50284 3 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.703677 0.006303 . . . 115 ILE N . 115 ILE H 50284 3 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.739053 0.007599 . . . 116 VAL N . 116 VAL H 50284 3 4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.836641 0.008874 . . . 118 TYR N . 118 TYR H 50284 3 5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.838929 0.009685 . . . 119 ASN N . 119 ASN H 50284 3 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.809082 0.008553 . . . 120 LEU N . 120 LEU H 50284 3 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.822801 0.008273 . . . 122 LEU N . 122 LEU H 50284 3 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.816034 0.040523 . . . 124 GLY N . 124 GLY H 50284 3 9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.843837 0.007810 . . . 125 GLY N . 125 GLY H 50284 3 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.786303 0.007072 . . . 126 VAL N . 126 VAL H 50284 3 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.820393 0.008636 . . . 127 VAL N . 127 VAL H 50284 3 12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.825561 0.009248 . . . 129 ARG N . 129 ARG H 50284 3 13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.849491 0.007794 . . . 130 MET N . 130 MET H 50284 3 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.853806 0.009921 . . . 131 LEU N . 131 LEU H 50284 3 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.854918 0.009172 . . . 132 ILE N . 132 ILE H 50284 3 16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.844654 0.007029 . . . 133 THR N . 133 THR H 50284 3 17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.863522 0.008498 . . . 134 ILE N . 134 ILE H 50284 3 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.855124 0.008354 . . . 135 LEU N . 135 LEU H 50284 3 19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.859379 0.007201 . . . 136 GLY N . 136 GLY H 50284 3 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.847937 0.008422 . . . 137 THR N . 137 THR H 50284 3 21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.841279 0.008877 . . . 138 VAL N . 138 VAL H 50284 3 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.845222 0.008876 . . . 139 LYS N . 139 LYS H 50284 3 23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.795517 0.025730 . . . 141 ASN N . 141 ASN H 50284 3 24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.748350 0.005747 . . . 142 ALA N . 142 ALA H 50284 3 25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.834264 0.010644 . . . 143 ASN N . 143 ASN H 50284 3 26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.858620 0.009253 . . . 144 ARG N . 144 ARG H 50284 3 27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.844637 0.008815 . . . 145 ILE N . 145 ILE H 50284 3 28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.833066 0.007951 . . . 146 ALA N . 146 ALA H 50284 3 29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.846830 0.009903 . . . 147 LEU N . 147 LEU H 50284 3 30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.833144 0.008097 . . . 148 ASP N . 148 ASP H 50284 3 31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.858304 0.005172 . . . 149 PHE N . 149 PHE H 50284 3 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.832192 0.008597 . . . 150 GLN N . 150 GLN H 50284 3 33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.830337 0.009119 . . . 151 ARG N . 151 ARG H 50284 3 34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.849832 0.007381 . . . 154 ASP N . 154 ASP H 50284 3 35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.845382 0.009646 . . . 155 VAL N . 155 VAL H 50284 3 36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.846456 0.006430 . . . 156 ALA N . 156 ALA H 50284 3 37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.845275 0.007666 . . . 157 PHE N . 157 PHE H 50284 3 38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.865503 0.011263 . . . 158 HIS N . 158 HIS H 50284 3 39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.847264 0.008664 . . . 159 PHE N . 159 PHE H 50284 3 40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.853206 0.009514 . . . 160 ASN N . 160 ASN H 50284 3 41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.847680 0.009206 . . . 162 ARG N . 162 ARG H 50284 3 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.842119 0.010149 . . . 163 PHE N . 163 PHE H 50284 3 43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.850826 0.008254 . . . 164 ASN N . 164 ASN H 50284 3 44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.797830 0.006673 . . . 165 GLU N . 165 GLU H 50284 3 45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.819314 0.008017 . . . 167 ASN N . 167 ASN H 50284 3 46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.791270 0.006316 . . . 168 ARG N . 168 ARG H 50284 3 47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.805325 0.007873 . . . 169 ARG N . 169 ARG H 50284 3 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.836503 0.007564 . . . 170 VAL N . 170 VAL H 50284 3 49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.842243 0.008552 . . . 171 ILE N . 171 ILE H 50284 3 50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.851638 0.008646 . . . 172 VAL N . 172 VAL H 50284 3 51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.846545 0.010487 . . . 173 CYS N . 173 CYS H 50284 3 52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.848632 0.007947 . . . 174 ASN N . 174 ASN H 50284 3 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.832747 0.009196 . . . 175 THR N . 175 THR H 50284 3 54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.839090 0.009930 . . . 176 LYS N . 176 LYS H 50284 3 55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.853220 0.008535 . . . 177 LEU N . 177 LEU H 50284 3 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.829028 0.006684 . . . 178 ASP N . 178 ASP H 50284 3 57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.842643 0.008586 . . . 179 ASN N . 179 ASN H 50284 3 58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.819334 0.006513 . . . 180 ASN N . 180 ASN H 50284 3 59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.855761 0.009103 . . . 181 TRP N . 181 TRP H 50284 3 60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.845322 0.008451 . . . 182 GLY N . 182 GLY H 50284 3 61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.855386 0.009431 . . . 183 ARG N . 183 ARG H 50284 3 62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.835226 0.007566 . . . 184 GLU N . 184 GLU H 50284 3 63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.838013 0.008824 . . . 185 GLU N . 185 GLU H 50284 3 64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.860450 0.017292 . . . 186 ARG N . 186 ARG H 50284 3 65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.820390 0.008582 . . . 187 GLN N . 187 GLN H 50284 3 66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.831096 0.008910 . . . 189 VAL N . 189 VAL H 50284 3 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.829185 0.010237 . . . 190 PHE N . 190 PHE H 50284 3 68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.805785 0.009195 . . . 192 PHE N . 192 PHE H 50284 3 69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.827198 0.008468 . . . 193 GLU N . 193 GLU H 50284 3 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.777329 0.011244 . . . 194 SER N . 194 SER H 50284 3 71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.803925 0.008616 . . . 195 GLY N . 195 GLY H 50284 3 72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.841877 0.007573 . . . 196 LYS N . 196 LYS H 50284 3 73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.826557 0.007517 . . . 198 PHE N . 198 PHE H 50284 3 74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.838191 0.008695 . . . 199 LYS N . 199 LYS H 50284 3 75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.847839 0.008485 . . . 200 ILE N . 200 ILE H 50284 3 76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.844230 0.004847 . . . 201 GLN N . 201 GLN H 50284 3 77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.829017 0.008918 . . . 202 VAL N . 202 VAL H 50284 3 78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.840503 0.011331 . . . 203 LEU N . 203 LEU H 50284 3 79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.870298 0.010749 . . . 204 VAL N . 204 VAL H 50284 3 80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.849135 0.009531 . . . 205 GLU N . 205 GLU H 50284 3 81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.876425 0.017992 . . . 207 ASP N . 207 ASP H 50284 3 82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.890725 0.011766 . . . 208 HIS N . 208 HIS H 50284 3 83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.841436 0.009587 . . . 209 PHE N . 209 PHE H 50284 3 84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.832375 0.009975 . . . 210 LYS N . 210 LYS H 50284 3 85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.840013 0.008009 . . . 211 VAL N . 211 VAL H 50284 3 86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.860713 0.008404 . . . 212 ALA N . 212 ALA H 50284 3 87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.827466 0.008665 . . . 213 VAL N . 213 VAL H 50284 3 88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.865078 0.009026 . . . 214 ASN N . 214 ASN H 50284 3 89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.856580 0.007552 . . . 215 ASP N . 215 ASP H 50284 3 90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.845805 0.006604 . . . 216 ALA N . 216 ALA H 50284 3 91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.866275 0.009782 . . . 218 LEU N . 218 LEU H 50284 3 92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.852090 0.011643 . . . 219 LEU N . 219 LEU H 50284 3 93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.845339 0.008866 . . . 220 GLN N . 220 GLN H 50284 3 94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.851545 0.009015 . . . 221 TYR N . 221 TYR H 50284 3 95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.856406 0.008050 . . . 222 ASN N . 222 ASN H 50284 3 96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.853481 0.007905 . . . 223 HIS N . 223 HIS H 50284 3 97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.835720 0.012628 . . . 224 ARG N . 224 ARG H 50284 3 98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.772204 0.009483 . . . 225 VAL N . 225 VAL H 50284 3 99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.742354 0.013874 . . . 227 LYS N . 227 LYS H 50284 3 100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.809516 0.008147 . . . 228 LEU N . 228 LEU H 50284 3 101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.840893 0.006751 . . . 229 ASN N . 229 ASN H 50284 3 102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.846564 0.008147 . . . 230 GLU N . 230 GLU H 50284 3 103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.853421 0.008526 . . . 231 ILE N . 231 ILE H 50284 3 104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.734986 0.007783 . . . 232 SER N . 232 SER H 50284 3 105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.815600 0.006766 . . . 233 LYS N . 233 LYS H 50284 3 106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.853719 0.009145 . . . 234 LEU N . 234 LEU H 50284 3 107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.852271 0.009633 . . . 235 GLY N . 235 GLY H 50284 3 108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.850703 0.009717 . . . 236 ILE N . 236 ILE H 50284 3 109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.854697 0.007957 . . . 237 SER N . 237 SER H 50284 3 110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.844657 0.007744 . . . 238 GLY N . 238 GLY H 50284 3 111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.851537 0.008010 . . . 239 ASP N . 239 ASP H 50284 3 112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.856554 0.008867 . . . 240 ILE N . 240 ILE H 50284 3 113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.842335 0.009069 . . . 241 ASP N . 241 ASP H 50284 3 114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.818176 0.008275 . . . 242 LEU N . 242 LEU H 50284 3 115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.844322 0.010994 . . . 243 THR N . 243 THR H 50284 3 116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.844200 0.007563 . . . 244 SER N . 244 SER H 50284 3 117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.836086 0.007387 . . . 245 ALA N . 245 ALA H 50284 3 118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.879032 0.007346 . . . 246 SER N . 246 SER H 50284 3 119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.864862 0.007503 . . . 247 TYR N . 247 TYR H 50284 3 120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.856634 0.007586 . . . 248 THR N . 248 THR H 50284 3 121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.786966 0.007265 . . . 249 MET N . 249 MET H 50284 3 122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.790603 0.007484 . . . 250 ILE N . 250 ILE H 50284 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 50284 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'T1 P-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' . . . 50284 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 . . 50284 1 4 $software_4 . . 50284 1 5 $software_5 . . 50284 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 1.584124 0.048829 . . 114 LEU N 50284 1 2 . 1 1 3 3 ILE N N 15 1.633363 0.006573 . . 115 ILE N 50284 1 3 . 1 1 4 4 VAL N N 15 1.755716 0.011702 . . 116 VAL N 50284 1 4 . 1 1 6 6 TYR N N 15 2.038020 0.014964 . . 118 TYR N 50284 1 5 . 1 1 7 7 ASN N N 15 1.883584 0.018655 . . 119 ASN N 50284 1 6 . 1 1 8 8 LEU N N 15 1.933411 0.012646 . . 120 LEU N 50284 1 7 . 1 1 10 10 LEU N N 15 1.924082 0.013211 . . 122 LEU N 50284 1 8 . 1 1 12 12 GLY N N 15 1.784401 0.079625 . . 124 GLY N 50284 1 9 . 1 1 13 13 GLY N N 15 1.961059 0.012762 . . 125 GLY N 50284 1 10 . 1 1 14 14 VAL N N 15 1.776918 0.010110 . . 126 VAL N 50284 1 11 . 1 1 15 15 VAL N N 15 1.887817 0.008095 . . 127 VAL N 50284 1 12 . 1 1 17 17 ARG N N 15 1.954757 0.007827 . . 129 ARG N 50284 1 13 . 1 1 18 18 MET N N 15 1.978656 0.009850 . . 130 MET N 50284 1 14 . 1 1 19 19 LEU N N 15 2.042689 0.010562 . . 131 LEU N 50284 1 15 . 1 1 20 20 ILE N N 15 2.009138 0.012130 . . 132 ILE N 50284 1 16 . 1 1 21 21 THR N N 15 1.956315 0.011508 . . 133 THR N 50284 1 17 . 1 1 22 22 ILE N N 15 2.021675 0.012352 . . 134 ILE N 50284 1 18 . 1 1 23 23 LEU N N 15 2.020395 0.007549 . . 135 LEU N 50284 1 19 . 1 1 24 24 GLY N N 15 2.022751 0.009135 . . 136 GLY N 50284 1 20 . 1 1 25 25 THR N N 15 1.987397 0.007841 . . 137 THR N 50284 1 21 . 1 1 26 26 VAL N N 15 2.031452 0.011443 . . 138 VAL N 50284 1 22 . 1 1 27 27 LYS N N 15 2.013084 0.007295 . . 139 LYS N 50284 1 23 . 1 1 29 29 ASN N N 15 1.819927 0.067537 . . 141 ASN N 50284 1 24 . 1 1 30 30 ALA N N 15 1.773196 0.006361 . . 142 ALA N 50284 1 25 . 1 1 31 31 ASN N N 15 1.922245 0.014718 . . 143 ASN N 50284 1 26 . 1 1 32 32 ARG N N 15 2.011431 0.007370 . . 144 ARG N 50284 1 27 . 1 1 33 33 ILE N N 15 1.981266 0.010389 . . 145 ILE N 50284 1 28 . 1 1 34 34 ALA N N 15 2.016944 0.009158 . . 146 ALA N 50284 1 29 . 1 1 35 35 LEU N N 15 1.972575 0.014137 . . 147 LEU N 50284 1 30 . 1 1 36 36 ASP N N 15 1.929132 0.008366 . . 148 ASP N 50284 1 31 . 1 1 37 37 PHE N N 15 1.887112 0.030703 . . 149 PHE N 50284 1 32 . 1 1 38 38 GLN N N 15 1.990004 0.015729 . . 150 GLN N 50284 1 33 . 1 1 39 39 ARG N N 15 1.911068 0.009812 . . 151 ARG N 50284 1 34 . 1 1 42 42 ASP N N 15 1.893432 0.008092 . . 154 ASP N 50284 1 35 . 1 1 43 43 VAL N N 15 1.931460 0.008256 . . 155 VAL N 50284 1 36 . 1 1 44 44 ALA N N 15 2.070042 0.018892 . . 156 ALA N 50284 1 37 . 1 1 45 45 PHE N N 15 2.056438 0.013005 . . 157 PHE N 50284 1 38 . 1 1 46 46 HIS N N 15 2.038736 0.017877 . . 158 HIS N 50284 1 39 . 1 1 47 47 PHE N N 15 2.016943 0.011962 . . 159 PHE N 50284 1 40 . 1 1 48 48 ASN N N 15 2.023921 0.009910 . . 160 ASN N 50284 1 41 . 1 1 50 50 ARG N N 15 2.030746 0.013928 . . 162 ARG N 50284 1 42 . 1 1 51 51 PHE N N 15 2.027599 0.012913 . . 163 PHE N 50284 1 43 . 1 1 52 52 ASN N N 15 1.966658 0.020801 . . 164 ASN N 50284 1 44 . 1 1 53 53 GLU N N 15 1.847819 0.007736 . . 165 GLU N 50284 1 45 . 1 1 55 55 ASN N N 15 1.947065 0.017367 . . 167 ASN N 50284 1 46 . 1 1 56 56 ARG N N 15 1.835824 0.005539 . . 168 ARG N 50284 1 47 . 1 1 57 57 ARG N N 15 1.856051 0.005575 . . 169 ARG N 50284 1 48 . 1 1 58 58 VAL N N 15 2.022820 0.005622 . . 170 VAL N 50284 1 49 . 1 1 59 59 ILE N N 15 2.009350 0.017867 . . 171 ILE N 50284 1 50 . 1 1 60 60 VAL N N 15 2.002433 0.008150 . . 172 VAL N 50284 1 51 . 1 1 61 61 CYS N N 15 1.976574 0.011003 . . 173 CYS N 50284 1 52 . 1 1 62 62 ASN N N 15 2.015025 0.010753 . . 174 ASN N 50284 1 53 . 1 1 63 63 THR N N 15 1.896553 0.012810 . . 175 THR N 50284 1 54 . 1 1 64 64 LYS N N 15 2.024534 0.005292 . . 176 LYS N 50284 1 55 . 1 1 65 65 LEU N N 15 1.916839 0.013409 . . 177 LEU N 50284 1 56 . 1 1 66 66 ASP N N 15 1.959082 0.015800 . . 178 ASP N 50284 1 57 . 1 1 67 67 ASN N N 15 1.925590 0.004346 . . 179 ASN N 50284 1 58 . 1 1 68 68 ASN N N 15 1.798501 0.006069 . . 180 ASN N 50284 1 59 . 1 1 69 69 TRP N N 15 1.931431 0.028292 . . 181 TRP N 50284 1 60 . 1 1 70 70 GLY N N 15 1.916471 0.010545 . . 182 GLY N 50284 1 61 . 1 1 71 71 ARG N N 15 1.993766 0.031663 . . 183 ARG N 50284 1 62 . 1 1 72 72 GLU N N 15 1.886622 0.006276 . . 184 GLU N 50284 1 63 . 1 1 73 73 GLU N N 15 1.967877 0.009117 . . 185 GLU N 50284 1 64 . 1 1 74 74 ARG N N 15 1.842245 0.047832 . . 186 ARG N 50284 1 65 . 1 1 75 75 GLN N N 15 1.952266 0.008242 . . 187 GLN N 50284 1 66 . 1 1 77 77 VAL N N 15 1.801904 0.008775 . . 189 VAL N 50284 1 67 . 1 1 78 78 PHE N N 15 1.906278 0.015210 . . 190 PHE N 50284 1 68 . 1 1 80 80 PHE N N 15 1.509346 0.008145 . . 192 PHE N 50284 1 69 . 1 1 81 81 GLU N N 15 1.809086 0.013727 . . 193 GLU N 50284 1 70 . 1 1 82 82 SER N N 15 1.871187 0.046146 . . 194 SER N 50284 1 71 . 1 1 83 83 GLY N N 15 1.936479 0.010713 . . 195 GLY N 50284 1 72 . 1 1 84 84 LYS N N 15 1.930290 0.007314 . . 196 LYS N 50284 1 73 . 1 1 86 86 PHE N N 15 1.994130 0.007191 . . 198 PHE N 50284 1 74 . 1 1 87 87 LYS N N 15 1.967448 0.009931 . . 199 LYS N 50284 1 75 . 1 1 88 88 ILE N N 15 1.959832 0.010672 . . 200 ILE N 50284 1 76 . 1 1 89 89 GLN N N 15 2.110795 0.031145 . . 201 GLN N 50284 1 77 . 1 1 90 90 VAL N N 15 1.924858 0.009708 . . 202 VAL N 50284 1 78 . 1 1 91 91 LEU N N 15 2.034193 0.013789 . . 203 LEU N 50284 1 79 . 1 1 92 92 VAL N N 15 2.033063 0.011825 . . 204 VAL N 50284 1 80 . 1 1 93 93 GLU N N 15 1.998317 0.012075 . . 205 GLU N 50284 1 81 . 1 1 95 95 ASP N N 15 2.043909 0.030687 . . 207 ASP N 50284 1 82 . 1 1 96 96 HIS N N 15 2.002347 0.010321 . . 208 HIS N 50284 1 83 . 1 1 97 97 PHE N N 15 1.968923 0.005961 . . 209 PHE N 50284 1 84 . 1 1 98 98 LYS N N 15 1.919098 0.012809 . . 210 LYS N 50284 1 85 . 1 1 99 99 VAL N N 15 1.959595 0.012445 . . 211 VAL N 50284 1 86 . 1 1 100 100 ALA N N 15 2.038796 0.009053 . . 212 ALA N 50284 1 87 . 1 1 101 101 VAL N N 15 1.972497 0.010766 . . 213 VAL N 50284 1 88 . 1 1 102 102 ASN N N 15 2.062734 0.007266 . . 214 ASN N 50284 1 89 . 1 1 103 103 ASP N N 15 1.928242 0.014268 . . 215 ASP N 50284 1 90 . 1 1 104 104 ALA N N 15 1.869683 0.006122 . . 216 ALA N 50284 1 91 . 1 1 106 106 LEU N N 15 1.920190 0.026329 . . 218 LEU N 50284 1 92 . 1 1 107 107 LEU N N 15 1.977002 0.019697 . . 219 LEU N 50284 1 93 . 1 1 108 108 GLN N N 15 1.992556 0.013226 . . 220 GLN N 50284 1 94 . 1 1 109 109 TYR N N 15 1.965418 0.013379 . . 221 TYR N 50284 1 95 . 1 1 110 110 ASN N N 15 1.949988 0.009110 . . 222 ASN N 50284 1 96 . 1 1 111 111 HIS N N 15 1.934617 0.017527 . . 223 HIS N 50284 1 97 . 1 1 112 112 ARG N N 15 1.942366 0.016093 . . 224 ARG N 50284 1 98 . 1 1 113 113 VAL N N 15 1.673628 0.013197 . . 225 VAL N 50284 1 99 . 1 1 115 115 LYS N N 15 1.755182 0.067233 . . 227 LYS N 50284 1 100 . 1 1 116 116 LEU N N 15 1.921699 0.009912 . . 228 LEU N 50284 1 101 . 1 1 117 117 ASN N N 15 1.991351 0.009807 . . 229 ASN N 50284 1 102 . 1 1 118 118 GLU N N 15 2.037063 0.011515 . . 230 GLU N 50284 1 103 . 1 1 119 119 ILE N N 15 1.981290 0.009667 . . 231 ILE N 50284 1 104 . 1 1 120 120 SER N N 15 1.772752 0.010057 . . 232 SER N 50284 1 105 . 1 1 121 121 LYS N N 15 2.089835 0.007528 . . 233 LYS N 50284 1 106 . 1 1 122 122 LEU N N 15 1.964262 0.013379 . . 234 LEU N 50284 1 107 . 1 1 123 123 GLY N N 15 1.988753 0.011063 . . 235 GLY N 50284 1 108 . 1 1 124 124 ILE N N 15 1.999615 0.013635 . . 236 ILE N 50284 1 109 . 1 1 125 125 SER N N 15 2.098501 0.021353 . . 237 SER N 50284 1 110 . 1 1 126 126 GLY N N 15 2.061548 0.021002 . . 238 GLY N 50284 1 111 . 1 1 127 127 ASP N N 15 1.958721 0.009808 . . 239 ASP N 50284 1 112 . 1 1 128 128 ILE N N 15 1.996368 0.015113 . . 240 ILE N 50284 1 113 . 1 1 129 129 ASP N N 15 2.024664 0.010038 . . 241 ASP N 50284 1 114 . 1 1 130 130 LEU N N 15 1.914138 0.013872 . . 242 LEU N 50284 1 115 . 1 1 131 131 THR N N 15 2.028787 0.008178 . . 243 THR N 50284 1 116 . 1 1 132 132 SER N N 15 1.959144 0.006222 . . 244 SER N 50284 1 117 . 1 1 133 133 ALA N N 15 1.972453 0.012051 . . 245 ALA N 50284 1 118 . 1 1 134 134 SER N N 15 1.948351 0.012111 . . 246 SER N 50284 1 119 . 1 1 135 135 TYR N N 15 1.937430 0.010613 . . 247 TYR N 50284 1 120 . 1 1 136 136 THR N N 15 1.969266 0.012232 . . 248 THR N 50284 1 121 . 1 1 137 137 MET N N 15 1.749941 0.012224 . . 249 MET N 50284 1 122 . 1 1 138 138 ILE N N 15 1.904382 0.009428 . . 250 ILE N 50284 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 50284 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name 'T1 P-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' . . . 50284 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 . . 50284 2 4 $software_4 . . 50284 2 5 $software_5 . . 50284 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 1.651363 0.096385 . . 114 LEU N 50284 2 2 . 1 1 3 3 ILE N N 15 1.365269 0.007312 . . 115 ILE N 50284 2 3 . 1 1 4 4 VAL N N 15 1.463079 0.005228 . . 116 VAL N 50284 2 4 . 1 1 6 6 TYR N N 15 1.699097 0.009794 . . 118 TYR N 50284 2 5 . 1 1 7 7 ASN N N 15 1.636190 0.037251 . . 119 ASN N 50284 2 6 . 1 1 8 8 LEU N N 15 1.621362 0.010174 . . 120 LEU N 50284 2 7 . 1 1 10 10 LEU N N 15 1.576671 0.008760 . . 122 LEU N 50284 2 8 . 1 1 12 12 GLY N N 15 1.931903 0.169839 . . 124 GLY N 50284 2 9 . 1 1 13 13 GLY N N 15 1.680050 0.009618 . . 125 GLY N 50284 2 10 . 1 1 14 14 VAL N N 15 1.517046 0.010292 . . 126 VAL N 50284 2 11 . 1 1 15 15 VAL N N 15 1.574092 0.012049 . . 127 VAL N 50284 2 12 . 1 1 17 17 ARG N N 15 1.585102 0.009924 . . 129 ARG N 50284 2 13 . 1 1 18 18 MET N N 15 1.647654 0.006986 . . 130 MET N 50284 2 14 . 1 1 19 19 LEU N N 15 1.692151 0.012295 . . 131 LEU N 50284 2 15 . 1 1 20 20 ILE N N 15 1.662308 0.008699 . . 132 ILE N 50284 2 16 . 1 1 21 21 THR N N 15 1.631631 0.008550 . . 133 THR N 50284 2 17 . 1 1 22 22 ILE N N 15 1.676251 0.007064 . . 134 ILE N 50284 2 18 . 1 1 23 23 LEU N N 15 1.648335 0.008452 . . 135 LEU N 50284 2 19 . 1 1 24 24 GLY N N 15 1.679407 0.005721 . . 136 GLY N 50284 2 20 . 1 1 25 25 THR N N 15 1.656001 0.011336 . . 137 THR N 50284 2 21 . 1 1 26 26 VAL N N 15 1.712289 0.009272 . . 138 VAL N 50284 2 22 . 1 1 27 27 LYS N N 15 1.679822 0.010462 . . 139 LYS N 50284 2 23 . 1 1 29 29 ASN N N 15 1.770049 0.043479 . . 141 ASN N 50284 2 24 . 1 1 30 30 ALA N N 15 1.547275 0.007820 . . 142 ALA N 50284 2 25 . 1 1 31 31 ASN N N 15 1.592005 0.013719 . . 143 ASN N 50284 2 26 . 1 1 32 32 ARG N N 15 1.702503 0.016600 . . 144 ARG N 50284 2 27 . 1 1 33 33 ILE N N 15 1.643437 0.008026 . . 145 ILE N 50284 2 28 . 1 1 34 34 ALA N N 15 1.688359 0.009173 . . 146 ALA N 50284 2 29 . 1 1 35 35 LEU N N 15 1.595755 0.010732 . . 147 LEU N 50284 2 30 . 1 1 36 36 ASP N N 15 1.581832 0.011778 . . 148 ASP N 50284 2 31 . 1 1 37 37 PHE N N 15 1.626456 0.007780 . . 149 PHE N 50284 2 32 . 1 1 38 38 GLN N N 15 1.636822 0.010335 . . 150 GLN N 50284 2 33 . 1 1 39 39 ARG N N 15 1.591357 0.008909 . . 151 ARG N 50284 2 34 . 1 1 42 42 ASP N N 15 1.643119 0.004265 . . 154 ASP N 50284 2 35 . 1 1 43 43 VAL N N 15 1.617062 0.009264 . . 155 VAL N 50284 2 36 . 1 1 44 44 ALA N N 15 1.661735 0.008478 . . 156 ALA N 50284 2 37 . 1 1 45 45 PHE N N 15 1.730354 0.005546 . . 157 PHE N 50284 2 38 . 1 1 46 46 HIS N N 15 1.729893 0.010984 . . 158 HIS N 50284 2 39 . 1 1 47 47 PHE N N 15 1.679405 0.014846 . . 159 PHE N 50284 2 40 . 1 1 48 48 ASN N N 15 1.668527 0.010498 . . 160 ASN N 50284 2 41 . 1 1 50 50 ARG N N 15 1.715087 0.014650 . . 162 ARG N 50284 2 42 . 1 1 51 51 PHE N N 15 1.691959 0.012008 . . 163 PHE N 50284 2 43 . 1 1 52 52 ASN N N 15 1.698687 0.026599 . . 164 ASN N 50284 2 44 . 1 1 53 53 GLU N N 15 1.630157 0.011539 . . 165 GLU N 50284 2 45 . 1 1 55 55 ASN N N 15 1.697168 0.018897 . . 167 ASN N 50284 2 46 . 1 1 56 56 ARG N N 15 1.587179 0.006157 . . 168 ARG N 50284 2 47 . 1 1 57 57 ARG N N 15 1.554717 0.009703 . . 169 ARG N 50284 2 48 . 1 1 58 58 VAL N N 15 1.691849 0.007063 . . 170 VAL N 50284 2 49 . 1 1 59 59 ILE N N 15 1.678561 0.007535 . . 171 ILE N 50284 2 50 . 1 1 60 60 VAL N N 15 1.678406 0.010792 . . 172 VAL N 50284 2 51 . 1 1 61 61 CYS N N 15 1.689103 0.015007 . . 173 CYS N 50284 2 52 . 1 1 62 62 ASN N N 15 1.688278 0.014734 . . 174 ASN N 50284 2 53 . 1 1 63 63 THR N N 15 1.585646 0.011444 . . 175 THR N 50284 2 54 . 1 1 64 64 LYS N N 15 1.680840 0.009430 . . 176 LYS N 50284 2 55 . 1 1 65 65 LEU N N 15 1.594060 0.008859 . . 177 LEU N 50284 2 56 . 1 1 66 66 ASP N N 15 1.642784 0.007975 . . 178 ASP N 50284 2 57 . 1 1 67 67 ASN N N 15 1.653767 0.009587 . . 179 ASN N 50284 2 58 . 1 1 68 68 ASN N N 15 1.522564 0.007126 . . 180 ASN N 50284 2 59 . 1 1 69 69 TRP N N 15 1.683494 0.035960 . . 181 TRP N 50284 2 60 . 1 1 70 70 GLY N N 15 1.632258 0.012052 . . 182 GLY N 50284 2 61 . 1 1 71 71 ARG N N 15 1.705010 0.034114 . . 183 ARG N 50284 2 62 . 1 1 72 72 GLU N N 15 1.631453 0.011815 . . 184 GLU N 50284 2 63 . 1 1 73 73 GLU N N 15 1.654597 0.012011 . . 185 GLU N 50284 2 64 . 1 1 74 74 ARG N N 15 1.596528 0.065166 . . 186 ARG N 50284 2 65 . 1 1 75 75 GLN N N 15 1.637137 0.007539 . . 187 GLN N 50284 2 66 . 1 1 77 77 VAL N N 15 1.562603 0.008247 . . 189 VAL N 50284 2 67 . 1 1 78 78 PHE N N 15 1.682479 0.034287 . . 190 PHE N 50284 2 68 . 1 1 80 80 PHE N N 15 1.300318 0.009038 . . 192 PHE N 50284 2 69 . 1 1 81 81 GLU N N 15 1.563417 0.015367 . . 193 GLU N 50284 2 70 . 1 1 82 82 SER N N 15 1.633655 0.052311 . . 194 SER N 50284 2 71 . 1 1 83 83 GLY N N 15 1.615025 0.007158 . . 195 GLY N 50284 2 72 . 1 1 84 84 LYS N N 15 1.700936 0.006366 . . 196 LYS N 50284 2 73 . 1 1 86 86 PHE N N 15 1.662418 0.006919 . . 198 PHE N 50284 2 74 . 1 1 87 87 LYS N N 15 1.646010 0.011253 . . 199 LYS N 50284 2 75 . 1 1 88 88 ILE N N 15 1.646440 0.007156 . . 200 ILE N 50284 2 76 . 1 1 89 89 GLN N N 15 1.625318 0.007705 . . 201 GLN N 50284 2 77 . 1 1 90 90 VAL N N 15 1.566448 0.013539 . . 202 VAL N 50284 2 78 . 1 1 91 91 LEU N N 15 1.665194 0.010668 . . 203 LEU N 50284 2 79 . 1 1 92 92 VAL N N 15 1.676006 0.010691 . . 204 VAL N 50284 2 80 . 1 1 93 93 GLU N N 15 1.645865 0.007781 . . 205 GLU N 50284 2 81 . 1 1 95 95 ASP N N 15 1.767142 0.035842 . . 207 ASP N 50284 2 82 . 1 1 96 96 HIS N N 15 1.708517 0.010724 . . 208 HIS N 50284 2 83 . 1 1 97 97 PHE N N 15 1.637532 0.010838 . . 209 PHE N 50284 2 84 . 1 1 98 98 LYS N N 15 1.606052 0.008399 . . 210 LYS N 50284 2 85 . 1 1 99 99 VAL N N 15 1.629617 0.006643 . . 211 VAL N 50284 2 86 . 1 1 100 100 ALA N N 15 1.689365 0.007896 . . 212 ALA N 50284 2 87 . 1 1 101 101 VAL N N 15 1.637614 0.010871 . . 213 VAL N 50284 2 88 . 1 1 102 102 ASN N N 15 1.748050 0.009640 . . 214 ASN N 50284 2 89 . 1 1 103 103 ASP N N 15 1.724243 0.009571 . . 215 ASP N 50284 2 90 . 1 1 104 104 ALA N N 15 1.584179 0.006481 . . 216 ALA N 50284 2 91 . 1 1 106 106 LEU N N 15 1.722832 0.034154 . . 218 LEU N 50284 2 92 . 1 1 107 107 LEU N N 15 1.646117 0.009478 . . 219 LEU N 50284 2 93 . 1 1 108 108 GLN N N 15 1.684219 0.009984 . . 220 GLN N 50284 2 94 . 1 1 109 109 TYR N N 15 1.617523 0.009280 . . 221 TYR N 50284 2 95 . 1 1 110 110 ASN N N 15 1.656476 0.007468 . . 222 ASN N 50284 2 96 . 1 1 111 111 HIS N N 15 1.646506 0.009964 . . 223 HIS N 50284 2 97 . 1 1 112 112 ARG N N 15 1.624874 0.013532 . . 224 ARG N 50284 2 98 . 1 1 113 113 VAL N N 15 1.455770 0.007707 . . 225 VAL N 50284 2 99 . 1 1 115 115 LYS N N 15 1.558521 0.046497 . . 227 LYS N 50284 2 100 . 1 1 116 116 LEU N N 15 1.644267 0.008845 . . 228 LEU N 50284 2 101 . 1 1 117 117 ASN N N 15 1.752528 0.011605 . . 229 ASN N 50284 2 102 . 1 1 118 118 GLU N N 15 1.734031 0.009554 . . 230 GLU N 50284 2 103 . 1 1 119 119 ILE N N 15 1.667687 0.010169 . . 231 ILE N 50284 2 104 . 1 1 120 120 SER N N 15 1.514644 0.010289 . . 232 SER N 50284 2 105 . 1 1 121 121 LYS N N 15 1.761284 0.011467 . . 233 LYS N 50284 2 106 . 1 1 122 122 LEU N N 15 1.635097 0.005550 . . 234 LEU N 50284 2 107 . 1 1 123 123 GLY N N 15 1.652532 0.009138 . . 235 GLY N 50284 2 108 . 1 1 124 124 ILE N N 15 1.635753 0.017755 . . 236 ILE N 50284 2 109 . 1 1 125 125 SER N N 15 1.663080 0.005410 . . 237 SER N 50284 2 110 . 1 1 126 126 GLY N N 15 1.642215 0.009016 . . 238 GLY N 50284 2 111 . 1 1 127 127 ASP N N 15 1.615084 0.007914 . . 239 ASP N 50284 2 112 . 1 1 128 128 ILE N N 15 1.652179 0.007395 . . 240 ILE N 50284 2 113 . 1 1 129 129 ASP N N 15 1.675067 0.010100 . . 241 ASP N 50284 2 114 . 1 1 130 130 LEU N N 15 1.595559 0.007363 . . 242 LEU N 50284 2 115 . 1 1 131 131 THR N N 15 1.714207 0.018927 . . 243 THR N 50284 2 116 . 1 1 132 132 SER N N 15 1.628921 0.008332 . . 244 SER N 50284 2 117 . 1 1 133 133 ALA N N 15 1.676308 0.008792 . . 245 ALA N 50284 2 118 . 1 1 134 134 SER N N 15 1.632088 0.009396 . . 246 SER N 50284 2 119 . 1 1 135 135 TYR N N 15 1.681592 0.011304 . . 247 TYR N 50284 2 120 . 1 1 136 136 THR N N 15 1.652994 0.009876 . . 248 THR N 50284 2 121 . 1 1 137 137 MET N N 15 1.541961 0.021091 . . 249 MET N 50284 2 122 . 1 1 138 138 ILE N N 15 1.592189 0.008705 . . 250 ILE N 50284 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 50284 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Name 'T1 P-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 9 '1H-15N heteronoe 800' . . . 50284 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 . . 50284 3 4 $software_4 . . 50284 3 5 $software_5 . . 50284 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 1.144833 0.036576 . . 114 LEU N 50284 3 2 . 1 1 3 3 ILE N N 15 0.989638 0.005764 . . 115 ILE N 50284 3 3 . 1 1 4 4 VAL N N 15 1.063753 0.006717 . . 116 VAL N 50284 3 4 . 1 1 6 6 TYR N N 15 1.195872 0.005506 . . 118 TYR N 50284 3 5 . 1 1 7 7 ASN N N 15 1.153283 0.027742 . . 119 ASN N 50284 3 6 . 1 1 8 8 LEU N N 15 1.124201 0.009861 . . 120 LEU N 50284 3 7 . 1 1 10 10 LEU N N 15 1.076577 0.007957 . . 122 LEU N 50284 3 8 . 1 1 12 12 GLY N N 15 1.138465 0.049189 . . 124 GLY N 50284 3 9 . 1 1 13 13 GLY N N 15 1.179167 0.006025 . . 125 GLY N 50284 3 10 . 1 1 14 14 VAL N N 15 1.067288 0.009655 . . 126 VAL N 50284 3 11 . 1 1 15 15 VAL N N 15 1.105565 0.006157 . . 127 VAL N 50284 3 12 . 1 1 17 17 ARG N N 15 1.113053 0.008035 . . 129 ARG N 50284 3 13 . 1 1 18 18 MET N N 15 1.173353 0.006508 . . 130 MET N 50284 3 14 . 1 1 19 19 LEU N N 15 1.184538 0.008001 . . 131 LEU N 50284 3 15 . 1 1 20 20 ILE N N 15 1.158263 0.011151 . . 132 ILE N 50284 3 16 . 1 1 21 21 THR N N 15 1.112933 0.008066 . . 133 THR N 50284 3 17 . 1 1 22 22 ILE N N 15 1.155057 0.008224 . . 134 ILE N 50284 3 18 . 1 1 23 23 LEU N N 15 1.147974 0.007435 . . 135 LEU N 50284 3 19 . 1 1 24 24 GLY N N 15 1.166341 0.008118 . . 136 GLY N 50284 3 20 . 1 1 25 25 THR N N 15 1.133339 0.007473 . . 137 THR N 50284 3 21 . 1 1 26 26 VAL N N 15 1.195680 0.007229 . . 138 VAL N 50284 3 22 . 1 1 27 27 LYS N N 15 1.177522 0.007612 . . 139 LYS N 50284 3 23 . 1 1 29 29 ASN N N 15 1.089484 0.046004 . . 141 ASN N 50284 3 24 . 1 1 30 30 ALA N N 15 1.106927 0.005152 . . 142 ALA N 50284 3 25 . 1 1 31 31 ASN N N 15 1.100444 0.006675 . . 143 ASN N 50284 3 26 . 1 1 32 32 ARG N N 15 1.191053 0.012368 . . 144 ARG N 50284 3 27 . 1 1 33 33 ILE N N 15 1.113153 0.008328 . . 145 ILE N 50284 3 28 . 1 1 34 34 ALA N N 15 1.175178 0.011416 . . 146 ALA N 50284 3 29 . 1 1 35 35 LEU N N 15 1.092656 0.008542 . . 147 LEU N 50284 3 30 . 1 1 36 36 ASP N N 15 1.068797 0.009758 . . 148 ASP N 50284 3 31 . 1 1 37 37 PHE N N 15 1.139762 0.013444 . . 149 PHE N 50284 3 32 . 1 1 38 38 GLN N N 15 1.112814 0.009596 . . 150 GLN N 50284 3 33 . 1 1 39 39 ARG N N 15 1.102519 0.004611 . . 151 ARG N 50284 3 34 . 1 1 42 42 ASP N N 15 1.132420 0.006088 . . 154 ASP N 50284 3 35 . 1 1 43 43 VAL N N 15 1.096889 0.006977 . . 155 VAL N 50284 3 36 . 1 1 44 44 ALA N N 15 1.167671 0.006315 . . 156 ALA N 50284 3 37 . 1 1 45 45 PHE N N 15 1.194660 0.005125 . . 157 PHE N 50284 3 38 . 1 1 46 46 HIS N N 15 1.185812 0.009254 . . 158 HIS N 50284 3 39 . 1 1 47 47 PHE N N 15 1.149059 0.007428 . . 159 PHE N 50284 3 40 . 1 1 48 48 ASN N N 15 1.110590 0.012474 . . 160 ASN N 50284 3 41 . 1 1 50 50 ARG N N 15 1.171167 0.011410 . . 162 ARG N 50284 3 42 . 1 1 51 51 PHE N N 15 1.144232 0.004599 . . 163 PHE N 50284 3 43 . 1 1 52 52 ASN N N 15 1.202147 0.020284 . . 164 ASN N 50284 3 44 . 1 1 53 53 GLU N N 15 1.159523 0.010653 . . 165 GLU N 50284 3 45 . 1 1 55 55 ASN N N 15 1.201170 0.017296 . . 167 ASN N 50284 3 46 . 1 1 56 56 ARG N N 15 1.112601 0.006711 . . 168 ARG N 50284 3 47 . 1 1 57 57 ARG N N 15 1.085372 0.005474 . . 169 ARG N 50284 3 48 . 1 1 58 58 VAL N N 15 1.178599 0.007097 . . 170 VAL N 50284 3 49 . 1 1 59 59 ILE N N 15 1.174715 0.009466 . . 171 ILE N 50284 3 50 . 1 1 60 60 VAL N N 15 1.147564 0.009566 . . 172 VAL N 50284 3 51 . 1 1 61 61 CYS N N 15 1.135244 0.009302 . . 173 CYS N 50284 3 52 . 1 1 62 62 ASN N N 15 1.139253 0.009268 . . 174 ASN N 50284 3 53 . 1 1 63 63 THR N N 15 1.040878 0.005607 . . 175 THR N 50284 3 54 . 1 1 64 64 LYS N N 15 1.153094 0.019319 . . 176 LYS N 50284 3 55 . 1 1 65 65 LEU N N 15 1.084481 0.011561 . . 177 LEU N 50284 3 56 . 1 1 66 66 ASP N N 15 1.102375 0.006517 . . 178 ASP N 50284 3 57 . 1 1 67 67 ASN N N 15 1.125248 0.004839 . . 179 ASN N 50284 3 58 . 1 1 68 68 ASN N N 15 1.060740 0.008735 . . 180 ASN N 50284 3 59 . 1 1 69 69 TRP N N 15 1.170810 0.028423 . . 181 TRP N 50284 3 60 . 1 1 70 70 GLY N N 15 1.096533 0.005526 . . 182 GLY N 50284 3 61 . 1 1 71 71 ARG N N 15 1.223058 0.031739 . . 183 ARG N 50284 3 62 . 1 1 72 72 GLU N N 15 1.148979 0.007873 . . 184 GLU N 50284 3 63 . 1 1 73 73 GLU N N 15 1.124765 0.005870 . . 185 GLU N 50284 3 64 . 1 1 74 74 ARG N N 15 1.090247 0.035811 . . 186 ARG N 50284 3 65 . 1 1 75 75 GLN N N 15 1.129552 0.006094 . . 187 GLN N 50284 3 66 . 1 1 77 77 VAL N N 15 1.141075 0.006169 . . 189 VAL N 50284 3 67 . 1 1 78 78 PHE N N 15 1.189981 0.030313 . . 190 PHE N 50284 3 68 . 1 1 80 80 PHE N N 15 0.920357 0.009031 . . 192 PHE N 50284 3 69 . 1 1 81 81 GLU N N 15 1.064601 0.011362 . . 193 GLU N 50284 3 70 . 1 1 82 82 SER N N 15 1.146484 0.037858 . . 194 SER N 50284 3 71 . 1 1 83 83 GLY N N 15 1.117741 0.010366 . . 195 GLY N 50284 3 72 . 1 1 84 84 LYS N N 15 1.146686 0.003582 . . 196 LYS N 50284 3 73 . 1 1 86 86 PHE N N 15 1.171863 0.013147 . . 198 PHE N 50284 3 74 . 1 1 87 87 LYS N N 15 1.124223 0.006283 . . 199 LYS N 50284 3 75 . 1 1 88 88 ILE N N 15 1.134795 0.005972 . . 200 ILE N 50284 3 76 . 1 1 89 89 GLN N N 15 1.084377 0.003168 . . 201 GLN N 50284 3 77 . 1 1 90 90 VAL N N 15 1.090896 0.005573 . . 202 VAL N 50284 3 78 . 1 1 91 91 LEU N N 15 1.155833 0.007879 . . 203 LEU N 50284 3 79 . 1 1 92 92 VAL N N 15 1.142669 0.008800 . . 204 VAL N 50284 3 80 . 1 1 93 93 GLU N N 15 1.148558 0.010142 . . 205 GLU N 50284 3 81 . 1 1 95 95 ASP N N 15 1.245014 0.028484 . . 207 ASP N 50284 3 82 . 1 1 96 96 HIS N N 15 1.188944 0.007226 . . 208 HIS N 50284 3 83 . 1 1 97 97 PHE N N 15 1.115830 0.011897 . . 209 PHE N 50284 3 84 . 1 1 98 98 LYS N N 15 1.105275 0.009428 . . 210 LYS N 50284 3 85 . 1 1 99 99 VAL N N 15 1.123594 0.008587 . . 211 VAL N 50284 3 86 . 1 1 100 100 ALA N N 15 1.178313 0.004452 . . 212 ALA N 50284 3 87 . 1 1 101 101 VAL N N 15 1.111671 0.008394 . . 213 VAL N 50284 3 88 . 1 1 102 102 ASN N N 15 1.212151 0.009092 . . 214 ASN N 50284 3 89 . 1 1 103 103 ASP N N 15 1.190098 0.006890 . . 215 ASP N 50284 3 90 . 1 1 104 104 ALA N N 15 1.125948 0.010484 . . 216 ALA N 50284 3 91 . 1 1 106 106 LEU N N 15 1.178194 0.010823 . . 218 LEU N 50284 3 92 . 1 1 107 107 LEU N N 15 1.160708 0.006230 . . 219 LEU N 50284 3 93 . 1 1 108 108 GLN N N 15 1.157504 0.008733 . . 220 GLN N 50284 3 94 . 1 1 109 109 TYR N N 15 1.124870 0.006148 . . 221 TYR N 50284 3 95 . 1 1 110 110 ASN N N 15 1.136734 0.009816 . . 222 ASN N 50284 3 96 . 1 1 111 111 HIS N N 15 1.128997 0.008093 . . 223 HIS N 50284 3 97 . 1 1 112 112 ARG N N 15 1.103435 0.006794 . . 224 ARG N 50284 3 98 . 1 1 113 113 VAL N N 15 0.975367 0.008705 . . 225 VAL N 50284 3 99 . 1 1 115 115 LYS N N 15 1.046059 0.027717 . . 227 LYS N 50284 3 100 . 1 1 116 116 LEU N N 15 1.142837 0.008434 . . 228 LEU N 50284 3 101 . 1 1 117 117 ASN N N 15 1.245517 0.011081 . . 229 ASN N 50284 3 102 . 1 1 118 118 GLU N N 15 1.198943 0.008646 . . 230 GLU N 50284 3 103 . 1 1 119 119 ILE N N 15 1.124603 0.008020 . . 231 ILE N 50284 3 104 . 1 1 120 120 SER N N 15 1.054522 0.009232 . . 232 SER N 50284 3 105 . 1 1 121 121 LYS N N 15 1.254912 0.004251 . . 233 LYS N 50284 3 106 . 1 1 122 122 LEU N N 15 1.139489 0.010734 . . 234 LEU N 50284 3 107 . 1 1 123 123 GLY N N 15 1.136800 0.008377 . . 235 GLY N 50284 3 108 . 1 1 124 124 ILE N N 15 1.121834 0.006751 . . 236 ILE N 50284 3 109 . 1 1 125 125 SER N N 15 1.190755 0.013003 . . 237 SER N 50284 3 110 . 1 1 126 126 GLY N N 15 1.171890 0.006763 . . 238 GLY N 50284 3 111 . 1 1 127 127 ASP N N 15 1.095139 0.008124 . . 239 ASP N 50284 3 112 . 1 1 128 128 ILE N N 15 1.156637 0.005605 . . 240 ILE N 50284 3 113 . 1 1 129 129 ASP N N 15 1.152854 0.010058 . . 241 ASP N 50284 3 114 . 1 1 130 130 LEU N N 15 1.095964 0.003449 . . 242 LEU N 50284 3 115 . 1 1 131 131 THR N N 15 1.206470 0.012269 . . 243 THR N 50284 3 116 . 1 1 132 132 SER N N 15 1.158725 0.006118 . . 244 SER N 50284 3 117 . 1 1 133 133 ALA N N 15 1.170298 0.005802 . . 245 ALA N 50284 3 118 . 1 1 134 134 SER N N 15 1.130884 0.005828 . . 246 SER N 50284 3 119 . 1 1 135 135 TYR N N 15 1.184971 0.008267 . . 247 TYR N 50284 3 120 . 1 1 136 136 THR N N 15 1.139215 0.013561 . . 248 THR N 50284 3 121 . 1 1 137 137 MET N N 15 1.091232 0.016645 . . 249 MET N 50284 3 122 . 1 1 138 138 ILE N N 15 1.139805 0.007380 . . 250 ILE N 50284 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 50284 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'T2 P-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' . . . 50284 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 . . 50284 1 4 $software_4 . . 50284 1 5 $software_5 . . 50284 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 8.513375 0.395967 . . . . 114 LEU N 50284 1 2 . 1 1 3 3 ILE N N 15 7.496659 0.028879 . . . . 115 ILE N 50284 1 3 . 1 1 4 4 VAL N N 15 8.057119 0.034059 . . . . 116 VAL N 50284 1 4 . 1 1 6 6 TYR N N 15 8.983897 0.066227 . . . . 118 TYR N 50284 1 5 . 1 1 7 7 ASN N N 15 8.776837 0.142744 . . . . 119 ASN N 50284 1 6 . 1 1 8 8 LEU N N 15 8.783215 0.060229 . . . . 120 LEU N 50284 1 7 . 1 1 10 10 LEU N N 15 8.705930 0.089489 . . . . 122 LEU N 50284 1 8 . 1 1 12 12 GLY N N 15 10.87880 0.401278 . . . . 124 GLY N 50284 1 9 . 1 1 13 13 GLY N N 15 9.102718 0.096527 . . . . 125 GLY N 50284 1 10 . 1 1 14 14 VAL N N 15 8.292684 0.102750 . . . . 126 VAL N 50284 1 11 . 1 1 15 15 VAL N N 15 9.506019 0.066376 . . . . 127 VAL N 50284 1 12 . 1 1 17 17 ARG N N 15 9.338907 0.086336 . . . . 129 ARG N 50284 1 13 . 1 1 18 18 MET N N 15 9.160916 0.070169 . . . . 130 MET N 50284 1 14 . 1 1 19 19 LEU N N 15 9.660568 0.067327 . . . . 131 LEU N 50284 1 15 . 1 1 20 20 ILE N N 15 8.967683 0.062843 . . . . 132 ILE N 50284 1 16 . 1 1 21 21 THR N N 15 10.28630 0.076171 . . . . 133 THR N 50284 1 17 . 1 1 22 22 ILE N N 15 8.871593 0.059751 . . . . 134 ILE N 50284 1 18 . 1 1 23 23 LEU N N 15 9.000734 0.065634 . . . . 135 LEU N 50284 1 19 . 1 1 24 24 GLY N N 15 8.833784 0.076388 . . . . 136 GLY N 50284 1 20 . 1 1 25 25 THR N N 15 8.722899 0.075065 . . . . 137 THR N 50284 1 21 . 1 1 26 26 VAL N N 15 9.214942 0.075489 . . . . 138 VAL N 50284 1 22 . 1 1 27 27 LYS N N 15 9.544596 0.096395 . . . . 139 LYS N 50284 1 23 . 1 1 29 29 ASN N N 15 10.08682 0.225110 . . . . 141 ASN N 50284 1 24 . 1 1 30 30 ALA N N 15 8.060718 0.088017 . . . . 142 ALA N 50284 1 25 . 1 1 31 31 ASN N N 15 8.764050 0.072258 . . . . 143 ASN N 50284 1 26 . 1 1 32 32 ARG N N 15 9.244218 0.095277 . . . . 144 ARG N 50284 1 27 . 1 1 33 33 ILE N N 15 8.967511 0.139982 . . . . 145 ILE N 50284 1 28 . 1 1 34 34 ALA N N 15 9.021921 0.077550 . . . . 146 ALA N 50284 1 29 . 1 1 35 35 LEU N N 15 9.030062 0.075151 . . . . 147 LEU N 50284 1 30 . 1 1 36 36 ASP N N 15 8.734856 0.087127 . . . . 148 ASP N 50284 1 31 . 1 1 37 37 PHE N N 15 9.103216 0.057717 . . . . 149 PHE N 50284 1 32 . 1 1 38 38 GLN N N 15 8.869576 0.061987 . . . . 150 GLN N 50284 1 33 . 1 1 39 39 ARG N N 15 9.377427 0.097993 . . . . 151 ARG N 50284 1 34 . 1 1 42 42 ASP N N 15 9.578142 0.105426 . . . . 154 ASP N 50284 1 35 . 1 1 43 43 VAL N N 15 9.125494 0.063555 . . . . 155 VAL N 50284 1 36 . 1 1 44 44 ALA N N 15 9.090128 0.165846 . . . . 156 ALA N 50284 1 37 . 1 1 45 45 PHE N N 15 9.350216 0.051780 . . . . 157 PHE N 50284 1 38 . 1 1 46 46 HIS N N 15 9.632663 0.102671 . . . . 158 HIS N 50284 1 39 . 1 1 47 47 PHE N N 15 9.136777 0.058461 . . . . 159 PHE N 50284 1 40 . 1 1 48 48 ASN N N 15 9.253436 0.071258 . . . . 160 ASN N 50284 1 41 . 1 1 50 50 ARG N N 15 9.069077 0.062061 . . . . 162 ARG N 50284 1 42 . 1 1 51 51 PHE N N 15 9.130674 0.122191 . . . . 163 PHE N 50284 1 43 . 1 1 52 52 ASN N N 15 9.376538 0.098247 . . . . 164 ASN N 50284 1 44 . 1 1 53 53 GLU N N 15 8.254569 0.105880 . . . . 165 GLU N 50284 1 45 . 1 1 55 55 ASN N N 15 8.645903 0.141749 . . . . 167 ASN N 50284 1 46 . 1 1 56 56 ARG N N 15 8.233052 0.080004 . . . . 168 ARG N 50284 1 47 . 1 1 57 57 ARG N N 15 8.067473 0.051106 . . . . 169 ARG N 50284 1 48 . 1 1 58 58 VAL N N 15 8.884955 0.076214 . . . . 170 VAL N 50284 1 49 . 1 1 59 59 ILE N N 15 8.877423 0.084429 . . . . 171 ILE N 50284 1 50 . 1 1 60 60 VAL N N 15 9.054754 0.049162 . . . . 172 VAL N 50284 1 51 . 1 1 61 61 CYS N N 15 9.314957 0.132550 . . . . 173 CYS N 50284 1 52 . 1 1 62 62 ASN N N 15 9.331746 0.084109 . . . . 174 ASN N 50284 1 53 . 1 1 63 63 THR N N 15 9.070417 0.098791 . . . . 175 THR N 50284 1 54 . 1 1 64 64 LYS N N 15 9.580604 0.047171 . . . . 176 LYS N 50284 1 55 . 1 1 65 65 LEU N N 15 9.138623 0.092343 . . . . 177 LEU N 50284 1 56 . 1 1 66 66 ASP N N 15 9.175749 0.042346 . . . . 178 ASP N 50284 1 57 . 1 1 67 67 ASN N N 15 9.480579 0.078137 . . . . 179 ASN N 50284 1 58 . 1 1 68 68 ASN N N 15 8.837380 0.087203 . . . . 180 ASN N 50284 1 59 . 1 1 69 69 TRP N N 15 9.462894 0.160811 . . . . 181 TRP N 50284 1 60 . 1 1 70 70 GLY N N 15 8.958833 0.061101 . . . . 182 GLY N 50284 1 61 . 1 1 71 71 ARG N N 15 10.36443 0.137328 . . . . 183 ARG N 50284 1 62 . 1 1 72 72 GLU N N 15 9.108265 0.113503 . . . . 184 GLU N 50284 1 63 . 1 1 73 73 GLU N N 15 8.961796 0.090744 . . . . 185 GLU N 50284 1 64 . 1 1 74 74 ARG N N 15 9.744836 0.230527 . . . . 186 ARG N 50284 1 65 . 1 1 75 75 GLN N N 15 9.073755 0.052644 . . . . 187 GLN N 50284 1 66 . 1 1 77 77 VAL N N 15 10.82344 0.100340 . . . . 189 VAL N 50284 1 67 . 1 1 78 78 PHE N N 15 9.720568 0.133125 . . . . 190 PHE N 50284 1 68 . 1 1 80 80 PHE N N 15 7.045731 0.058879 . . . . 192 PHE N 50284 1 69 . 1 1 81 81 GLU N N 15 8.859416 0.040511 . . . . 193 GLU N 50284 1 70 . 1 1 82 82 SER N N 15 9.357601 0.106263 . . . . 194 SER N 50284 1 71 . 1 1 83 83 GLY N N 15 8.850821 0.108577 . . . . 195 GLY N 50284 1 72 . 1 1 84 84 LYS N N 15 8.815230 0.049257 . . . . 196 LYS N 50284 1 73 . 1 1 86 86 PHE N N 15 8.864713 0.081883 . . . . 198 PHE N 50284 1 74 . 1 1 87 87 LYS N N 15 9.179457 0.087552 . . . . 199 LYS N 50284 1 75 . 1 1 88 88 ILE N N 15 8.794108 0.075079 . . . . 200 ILE N 50284 1 76 . 1 1 89 89 GLN N N 15 9.025109 0.087091 . . . . 201 GLN N 50284 1 77 . 1 1 90 90 VAL N N 15 9.131649 0.086389 . . . . 202 VAL N 50284 1 78 . 1 1 91 91 LEU N N 15 9.194951 0.096312 . . . . 203 LEU N 50284 1 79 . 1 1 92 92 VAL N N 15 9.685679 0.085451 . . . . 204 VAL N 50284 1 80 . 1 1 93 93 GLU N N 15 9.999338 0.087776 . . . . 205 GLU N 50284 1 81 . 1 1 95 95 ASP N N 15 11.33543 0.156163 . . . . 207 ASP N 50284 1 82 . 1 1 96 96 HIS N N 15 10.57190 0.133353 . . . . 208 HIS N 50284 1 83 . 1 1 97 97 PHE N N 15 9.269583 0.106450 . . . . 209 PHE N 50284 1 84 . 1 1 98 98 LYS N N 15 11.94801 0.094088 . . . . 210 LYS N 50284 1 85 . 1 1 99 99 VAL N N 15 12.75397 0.174376 . . . . 211 VAL N 50284 1 86 . 1 1 100 100 ALA N N 15 9.204841 0.055843 . . . . 212 ALA N 50284 1 87 . 1 1 101 101 VAL N N 15 9.469906 0.028386 . . . . 213 VAL N 50284 1 88 . 1 1 102 102 ASN N N 15 9.047359 0.109220 . . . . 214 ASN N 50284 1 89 . 1 1 103 103 ASP N N 15 9.908326 0.079175 . . . . 215 ASP N 50284 1 90 . 1 1 104 104 ALA N N 15 8.564924 0.089687 . . . . 216 ALA N 50284 1 91 . 1 1 106 106 LEU N N 15 9.913869 0.105522 . . . . 218 LEU N 50284 1 92 . 1 1 107 107 LEU N N 15 13.55516 0.156757 . . . . 219 LEU N 50284 1 93 . 1 1 108 108 GLN N N 15 9.757372 0.079670 . . . . 220 GLN N 50284 1 94 . 1 1 109 109 TYR N N 15 9.908709 0.080943 . . . . 221 TYR N 50284 1 95 . 1 1 110 110 ASN N N 15 9.323466 0.134343 . . . . 222 ASN N 50284 1 96 . 1 1 111 111 HIS N N 15 9.115966 0.112095 . . . . 223 HIS N 50284 1 97 . 1 1 112 112 ARG N N 15 9.799480 0.175372 . . . . 224 ARG N 50284 1 98 . 1 1 113 113 VAL N N 15 8.738111 0.059457 . . . . 225 VAL N 50284 1 99 . 1 1 115 115 LYS N N 15 9.332254 0.168819 . . . . 227 LYS N 50284 1 100 . 1 1 116 116 LEU N N 15 8.618466 0.097027 . . . . 228 LEU N 50284 1 101 . 1 1 117 117 ASN N N 15 9.371569 0.088207 . . . . 229 ASN N 50284 1 102 . 1 1 118 118 GLU N N 15 9.147082 0.099497 . . . . 230 GLU N 50284 1 103 . 1 1 119 119 ILE N N 15 9.299617 0.073194 . . . . 231 ILE N 50284 1 104 . 1 1 120 120 SER N N 15 7.982957 0.069141 . . . . 232 SER N 50284 1 105 . 1 1 121 121 LYS N N 15 9.592337 0.060633 . . . . 233 LYS N 50284 1 106 . 1 1 122 122 LEU N N 15 8.988114 0.043708 . . . . 234 LEU N 50284 1 107 . 1 1 123 123 GLY N N 15 9.180824 0.059873 . . . . 235 GLY N 50284 1 108 . 1 1 124 124 ILE N N 15 9.044396 0.049807 . . . . 236 ILE N 50284 1 109 . 1 1 125 125 SER N N 15 8.820421 0.106265 . . . . 237 SER N 50284 1 110 . 1 1 126 126 GLY N N 15 9.013207 0.133444 . . . . 238 GLY N 50284 1 111 . 1 1 127 127 ASP N N 15 8.915206 0.055216 . . . . 239 ASP N 50284 1 112 . 1 1 128 128 ILE N N 15 9.005569 0.062169 . . . . 240 ILE N 50284 1 113 . 1 1 129 129 ASP N N 15 8.805394 0.076026 . . . . 241 ASP N 50284 1 114 . 1 1 130 130 LEU N N 15 8.253579 0.049343 . . . . 242 LEU N 50284 1 115 . 1 1 131 131 THR N N 15 9.401994 0.089416 . . . . 243 THR N 50284 1 116 . 1 1 132 132 SER N N 15 8.858084 0.050601 . . . . 244 SER N 50284 1 117 . 1 1 133 133 ALA N N 15 9.056852 0.057168 . . . . 245 ALA N 50284 1 118 . 1 1 134 134 SER N N 15 8.886367 0.070072 . . . . 246 SER N 50284 1 119 . 1 1 135 135 TYR N N 15 8.816484 0.064091 . . . . 247 TYR N 50284 1 120 . 1 1 136 136 THR N N 15 9.101239 0.081845 . . . . 248 THR N 50284 1 121 . 1 1 137 137 MET N N 15 8.292776 0.114082 . . . . 249 MET N 50284 1 122 . 1 1 138 138 ILE N N 15 8.467019 0.041732 . . . . 250 ILE N 50284 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 50284 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 'T2 P-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' . . . 50284 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 . . 50284 2 4 $software_4 . . 50284 2 5 $software_5 . . 50284 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 8.527647 0.266849 . . . . 114 LEU N 50284 2 2 . 1 1 3 3 ILE N N 15 7.766568 0.037237 . . . . 115 ILE N 50284 2 3 . 1 1 4 4 VAL N N 15 8.286930 0.018348 . . . . 116 VAL N 50284 2 4 . 1 1 6 6 TYR N N 15 9.429769 0.078131 . . . . 118 TYR N 50284 2 5 . 1 1 7 7 ASN N N 15 9.258841 0.066513 . . . . 119 ASN N 50284 2 6 . 1 1 8 8 LEU N N 15 9.199530 0.041057 . . . . 120 LEU N 50284 2 7 . 1 1 10 10 LEU N N 15 9.032121 0.038911 . . . . 122 LEU N 50284 2 8 . 1 1 12 12 GLY N N 15 13.282580 0.825577 . . . . 124 GLY N 50284 2 9 . 1 1 13 13 GLY N N 15 9.492797 0.076544 . . . . 125 GLY N 50284 2 10 . 1 1 14 14 VAL N N 15 8.924153 0.040857 . . . . 126 VAL N 50284 2 11 . 1 1 15 15 VAL N N 15 10.206350 0.046659 . . . . 127 VAL N 50284 2 12 . 1 1 17 17 ARG N N 15 9.532848 0.044243 . . . . 129 ARG N 50284 2 13 . 1 1 18 18 MET N N 15 9.703723 0.045405 . . . . 130 MET N 50284 2 14 . 1 1 19 19 LEU N N 15 10.095890 0.036128 . . . . 131 LEU N 50284 2 15 . 1 1 20 20 ILE N N 15 9.392901 0.059658 . . . . 132 ILE N 50284 2 16 . 1 1 21 21 THR N N 15 10.219060 0.129256 . . . . 133 THR N 50284 2 17 . 1 1 22 22 ILE N N 15 9.266694 0.019156 . . . . 134 ILE N 50284 2 18 . 1 1 23 23 LEU N N 15 9.350438 0.043028 . . . . 135 LEU N 50284 2 19 . 1 1 24 24 GLY N N 15 9.241561 0.062049 . . . . 136 GLY N 50284 2 20 . 1 1 25 25 THR N N 15 9.130312 0.043874 . . . . 137 THR N 50284 2 21 . 1 1 26 26 VAL N N 15 9.529773 0.058666 . . . . 138 VAL N 50284 2 22 . 1 1 27 27 LYS N N 15 9.930109 0.086277 . . . . 139 LYS N 50284 2 23 . 1 1 29 29 ASN N N 15 10.789550 0.164301 . . . . 141 ASN N 50284 2 24 . 1 1 30 30 ALA N N 15 8.555573 0.080216 . . . . 142 ALA N 50284 2 25 . 1 1 31 31 ASN N N 15 9.083932 0.069732 . . . . 143 ASN N 50284 2 26 . 1 1 32 32 ARG N N 15 9.703715 0.058993 . . . . 144 ARG N 50284 2 27 . 1 1 33 33 ILE N N 15 9.240603 0.063172 . . . . 145 ILE N 50284 2 28 . 1 1 34 34 ALA N N 15 9.361746 0.093719 . . . . 146 ALA N 50284 2 29 . 1 1 35 35 LEU N N 15 9.193095 0.053560 . . . . 147 LEU N 50284 2 30 . 1 1 36 36 ASP N N 15 9.019521 0.049122 . . . . 148 ASP N 50284 2 31 . 1 1 37 37 PHE N N 15 9.197171 0.117869 . . . . 149 PHE N 50284 2 32 . 1 1 38 38 GLN N N 15 9.224224 0.052825 . . . . 150 GLN N 50284 2 33 . 1 1 39 39 ARG N N 15 9.675969 0.039320 . . . . 151 ARG N 50284 2 34 . 1 1 42 42 ASP N N 15 9.835690 0.085662 . . . . 154 ASP N 50284 2 35 . 1 1 43 43 VAL N N 15 9.617966 0.082119 . . . . 155 VAL N 50284 2 36 . 1 1 44 44 ALA N N 15 9.166137 0.238436 . . . . 156 ALA N 50284 2 37 . 1 1 45 45 PHE N N 15 9.747959 0.039059 . . . . 157 PHE N 50284 2 38 . 1 1 46 46 HIS N N 15 9.877041 0.042918 . . . . 158 HIS N 50284 2 39 . 1 1 47 47 PHE N N 15 9.350190 0.092719 . . . . 159 PHE N 50284 2 40 . 1 1 48 48 ASN N N 15 9.593965 0.038673 . . . . 160 ASN N 50284 2 41 . 1 1 50 50 ARG N N 15 9.332965 0.167537 . . . . 162 ARG N 50284 2 42 . 1 1 51 51 PHE N N 15 9.324316 0.110393 . . . . 163 PHE N 50284 2 43 . 1 1 52 52 ASN N N 15 9.788279 0.088058 . . . . 164 ASN N 50284 2 44 . 1 1 53 53 GLU N N 15 8.357848 0.251271 . . . . 165 GLU N 50284 2 45 . 1 1 55 55 ASN N N 15 8.888781 0.077390 . . . . 167 ASN N 50284 2 46 . 1 1 56 56 ARG N N 15 8.801406 0.049436 . . . . 168 ARG N 50284 2 47 . 1 1 57 57 ARG N N 15 8.432772 0.066183 . . . . 169 ARG N 50284 2 48 . 1 1 58 58 VAL N N 15 9.290651 0.043591 . . . . 170 VAL N 50284 2 49 . 1 1 59 59 ILE N N 15 9.211965 0.045230 . . . . 171 ILE N 50284 2 50 . 1 1 60 60 VAL N N 15 9.421028 0.051356 . . . . 172 VAL N 50284 2 51 . 1 1 61 61 CYS N N 15 9.606477 0.091080 . . . . 173 CYS N 50284 2 52 . 1 1 62 62 ASN N N 15 9.705845 0.034069 . . . . 174 ASN N 50284 2 53 . 1 1 63 63 THR N N 15 9.434130 0.065396 . . . . 175 THR N 50284 2 54 . 1 1 64 64 LYS N N 15 9.749898 0.040638 . . . . 176 LYS N 50284 2 55 . 1 1 65 65 LEU N N 15 9.540604 0.048094 . . . . 177 LEU N 50284 2 56 . 1 1 66 66 ASP N N 15 9.917169 0.296364 . . . . 178 ASP N 50284 2 57 . 1 1 67 67 ASN N N 15 10.057770 0.070455 . . . . 179 ASN N 50284 2 58 . 1 1 68 68 ASN N N 15 9.149207 0.096145 . . . . 180 ASN N 50284 2 59 . 1 1 69 69 TRP N N 15 9.969916 0.078469 . . . . 181 TRP N 50284 2 60 . 1 1 70 70 GLY N N 15 9.409369 0.070143 . . . . 182 GLY N 50284 2 61 . 1 1 71 71 ARG N N 15 10.887850 0.085220 . . . . 183 ARG N 50284 2 62 . 1 1 72 72 GLU N N 15 9.381086 0.107089 . . . . 184 GLU N 50284 2 63 . 1 1 73 73 GLU N N 15 9.291527 0.099618 . . . . 185 GLU N 50284 2 64 . 1 1 74 74 ARG N N 15 9.531590 0.261611 . . . . 186 ARG N 50284 2 65 . 1 1 75 75 GLN N N 15 9.347991 0.035551 . . . . 187 GLN N 50284 2 66 . 1 1 77 77 VAL N N 15 11.945100 0.126501 . . . . 189 VAL N 50284 2 67 . 1 1 78 78 PHE N N 15 9.929459 0.133591 . . . . 190 PHE N 50284 2 68 . 1 1 80 80 PHE N N 15 7.532959 0.051672 . . . . 192 PHE N 50284 2 69 . 1 1 81 81 GLU N N 15 9.283938 0.079492 . . . . 193 GLU N 50284 2 70 . 1 1 82 82 SER N N 15 9.564231 0.144400 . . . . 194 SER N 50284 2 71 . 1 1 83 83 GLY N N 15 9.237022 0.082651 . . . . 195 GLY N 50284 2 72 . 1 1 84 84 LYS N N 15 9.841969 0.058967 . . . . 196 LYS N 50284 2 73 . 1 1 86 86 PHE N N 15 9.123880 0.052972 . . . . 198 PHE N 50284 2 74 . 1 1 87 87 LYS N N 15 9.499049 0.034592 . . . . 199 LYS N 50284 2 75 . 1 1 88 88 ILE N N 15 9.047376 0.048091 . . . . 200 ILE N 50284 2 76 . 1 1 89 89 GLN N N 15 9.082242 0.155472 . . . . 201 GLN N 50284 2 77 . 1 1 90 90 VAL N N 15 9.704990 0.046831 . . . . 202 VAL N 50284 2 78 . 1 1 91 91 LEU N N 15 9.721199 0.054317 . . . . 203 LEU N 50284 2 79 . 1 1 92 92 VAL N N 15 10.543610 0.066121 . . . . 204 VAL N 50284 2 80 . 1 1 93 93 GLU N N 15 10.599130 0.094500 . . . . 205 GLU N 50284 2 81 . 1 1 95 95 ASP N N 15 13.485620 0.127425 . . . . 207 ASP N 50284 2 82 . 1 1 96 96 HIS N N 15 11.913240 0.043094 . . . . 208 HIS N 50284 2 83 . 1 1 97 97 PHE N N 15 9.691177 0.074296 . . . . 209 PHE N 50284 2 84 . 1 1 98 98 LYS N N 15 14.740780 0.057461 . . . . 210 LYS N 50284 2 85 . 1 1 99 99 VAL N N 15 11.774350 0.276678 . . . . 211 VAL N 50284 2 86 . 1 1 100 100 ALA N N 15 9.651610 0.057106 . . . . 212 ALA N 50284 2 87 . 1 1 101 101 VAL N N 15 10.163870 0.020145 . . . . 213 VAL N 50284 2 88 . 1 1 102 102 ASN N N 15 9.641780 0.076645 . . . . 214 ASN N 50284 2 89 . 1 1 103 103 ASP N N 15 10.971660 0.099670 . . . . 215 ASP N 50284 2 90 . 1 1 104 104 ALA N N 15 8.870483 0.040056 . . . . 216 ALA N 50284 2 91 . 1 1 106 106 LEU N N 15 11.623490 0.514700 . . . . 218 LEU N 50284 2 92 . 1 1 107 107 LEU N N 15 15.330650 0.105537 . . . . 219 LEU N 50284 2 93 . 1 1 108 108 GLN N N 15 10.366880 0.035851 . . . . 220 GLN N 50284 2 94 . 1 1 109 109 TYR N N 15 10.550340 0.129062 . . . . 221 TYR N 50284 2 95 . 1 1 110 110 ASN N N 15 9.867287 0.052973 . . . . 222 ASN N 50284 2 96 . 1 1 111 111 HIS N N 15 9.413347 0.053685 . . . . 223 HIS N 50284 2 97 . 1 1 112 112 ARG N N 15 9.944203 0.042598 . . . . 224 ARG N 50284 2 98 . 1 1 113 113 VAL N N 15 8.859100 0.047967 . . . . 225 VAL N 50284 2 99 . 1 1 115 115 LYS N N 15 9.328547 0.260216 . . . . 227 LYS N 50284 2 100 . 1 1 116 116 LEU N N 15 9.241366 0.045092 . . . . 228 LEU N 50284 2 101 . 1 1 117 117 ASN N N 15 9.824480 0.081283 . . . . 229 ASN N 50284 2 102 . 1 1 118 118 GLU N N 15 9.369401 0.068754 . . . . 230 GLU N 50284 2 103 . 1 1 119 119 ILE N N 15 9.716465 0.048258 . . . . 231 ILE N 50284 2 104 . 1 1 120 120 SER N N 15 8.317875 0.035446 . . . . 232 SER N 50284 2 105 . 1 1 121 121 LYS N N 15 10.136710 0.057314 . . . . 233 LYS N 50284 2 106 . 1 1 122 122 LEU N N 15 9.189094 0.062638 . . . . 234 LEU N 50284 2 107 . 1 1 123 123 GLY N N 15 9.459138 0.046434 . . . . 235 GLY N 50284 2 108 . 1 1 124 124 ILE N N 15 9.336473 0.093735 . . . . 236 ILE N 50284 2 109 . 1 1 125 125 SER N N 15 9.074358 0.072214 . . . . 237 SER N 50284 2 110 . 1 1 126 126 GLY N N 15 9.019000 0.267962 . . . . 238 GLY N 50284 2 111 . 1 1 127 127 ASP N N 15 9.227295 0.033055 . . . . 239 ASP N 50284 2 112 . 1 1 128 128 ILE N N 15 9.375055 0.038309 . . . . 240 ILE N 50284 2 113 . 1 1 129 129 ASP N N 15 9.136476 0.075552 . . . . 241 ASP N 50284 2 114 . 1 1 130 130 LEU N N 15 8.768463 0.084108 . . . . 242 LEU N 50284 2 115 . 1 1 131 131 THR N N 15 9.782717 0.070831 . . . . 243 THR N 50284 2 116 . 1 1 132 132 SER N N 15 9.206681 0.073841 . . . . 244 SER N 50284 2 117 . 1 1 133 133 ALA N N 15 9.372960 0.046204 . . . . 245 ALA N 50284 2 118 . 1 1 134 134 SER N N 15 9.241793 0.046679 . . . . 246 SER N 50284 2 119 . 1 1 135 135 TYR N N 15 9.327257 0.044700 . . . . 247 TYR N 50284 2 120 . 1 1 136 136 THR N N 15 9.441183 0.028364 . . . . 248 THR N 50284 2 121 . 1 1 137 137 MET N N 15 8.669823 0.067738 . . . . 249 MET N 50284 2 122 . 1 1 138 138 ILE N N 15 8.789199 0.044987 . . . . 250 ILE N 50284 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 50284 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Name 'T2 P-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' . . . 50284 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 . . 50284 3 4 $software_4 . . 50284 3 5 $software_5 . . 50284 3 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LEU N N 15 8.462315 0.105752 . . . . 114 LEU N 50284 3 2 . 1 1 3 3 ILE N N 15 8.837654 0.028740 . . . . 115 ILE N 50284 3 3 . 1 1 4 4 VAL N N 15 9.461977 0.032674 . . . . 116 VAL N 50284 3 4 . 1 1 6 6 TYR N N 15 10.395860 0.082808 . . . . 118 TYR N 50284 3 5 . 1 1 7 7 ASN N N 15 9.952655 0.077672 . . . . 119 ASN N 50284 3 6 . 1 1 8 8 LEU N N 15 10.195120 0.283363 . . . . 120 LEU N 50284 3 7 . 1 1 10 10 LEU N N 15 9.832712 0.020296 . . . . 122 LEU N 50284 3 8 . 1 1 12 12 GLY N N 15 11.723720 0.358654 . . . . 124 GLY N 50284 3 9 . 1 1 13 13 GLY N N 15 11.133170 0.083682 . . . . 125 GLY N 50284 3 10 . 1 1 14 14 VAL N N 15 10.358200 0.153045 . . . . 126 VAL N 50284 3 11 . 1 1 15 15 VAL N N 15 11.753450 0.054451 . . . . 127 VAL N 50284 3 12 . 1 1 17 17 ARG N N 15 10.349780 0.052071 . . . . 129 ARG N 50284 3 13 . 1 1 18 18 MET N N 15 11.131060 0.039627 . . . . 130 MET N 50284 3 14 . 1 1 19 19 LEU N N 15 11.603620 0.568247 . . . . 131 LEU N 50284 3 15 . 1 1 20 20 ILE N N 15 10.507770 0.061742 . . . . 132 ILE N 50284 3 16 . 1 1 21 21 THR N N 15 11.807610 0.723779 . . . . 133 THR N 50284 3 17 . 1 1 22 22 ILE N N 15 11.135250 1.026658 . . . . 134 ILE N 50284 3 18 . 1 1 23 23 LEU N N 15 10.300670 0.038897 . . . . 135 LEU N 50284 3 19 . 1 1 24 24 GLY N N 15 10.598780 0.122138 . . . . 136 GLY N 50284 3 20 . 1 1 25 25 THR N N 15 10.116010 0.115229 . . . . 137 THR N 50284 3 21 . 1 1 26 26 VAL N N 15 10.749060 0.476708 . . . . 138 VAL N 50284 3 22 . 1 1 27 27 LYS N N 15 11.912730 0.587164 . . . . 139 LYS N 50284 3 23 . 1 1 29 29 ASN N N 15 11.225040 0.302574 . . . . 141 ASN N 50284 3 24 . 1 1 30 30 ALA N N 15 9.987627 0.113851 . . . . 142 ALA N 50284 3 25 . 1 1 31 31 ASN N N 15 9.847358 0.091820 . . . . 143 ASN N 50284 3 26 . 1 1 32 32 ARG N N 15 10.858270 0.141555 . . . . 144 ARG N 50284 3 27 . 1 1 33 33 ILE N N 15 10.266520 0.170040 . . . . 145 ILE N 50284 3 28 . 1 1 34 34 ALA N N 15 10.405200 0.045473 . . . . 146 ALA N 50284 3 29 . 1 1 35 35 LEU N N 15 10.293920 0.165346 . . . . 147 LEU N 50284 3 30 . 1 1 36 36 ASP N N 15 9.842769 0.106997 . . . . 148 ASP N 50284 3 31 . 1 1 37 37 PHE N N 15 10.193720 0.042474 . . . . 149 PHE N 50284 3 32 . 1 1 38 38 GLN N N 15 10.057930 0.037197 . . . . 150 GLN N 50284 3 33 . 1 1 39 39 ARG N N 15 10.447680 0.108158 . . . . 151 ARG N 50284 3 34 . 1 1 42 42 ASP N N 15 11.390750 0.217652 . . . . 154 ASP N 50284 3 35 . 1 1 43 43 VAL N N 15 10.362810 0.142777 . . . . 155 VAL N 50284 3 36 . 1 1 44 44 ALA N N 15 10.750340 0.026411 . . . . 156 ALA N 50284 3 37 . 1 1 45 45 PHE N N 15 10.805780 0.157052 . . . . 157 PHE N 50284 3 38 . 1 1 46 46 HIS N N 15 11.781050 0.952433 . . . . 158 HIS N 50284 3 39 . 1 1 47 47 PHE N N 15 10.154540 0.047845 . . . . 159 PHE N 50284 3 40 . 1 1 48 48 ASN N N 15 10.459650 0.089735 . . . . 160 ASN N 50284 3 41 . 1 1 50 50 ARG N N 15 9.847878 0.084012 . . . . 162 ARG N 50284 3 42 . 1 1 51 51 PHE N N 15 10.400110 0.174421 . . . . 163 PHE N 50284 3 43 . 1 1 52 52 ASN N N 15 10.870730 0.139004 . . . . 164 ASN N 50284 3 44 . 1 1 53 53 GLU N N 15 9.526408 0.281305 . . . . 165 GLU N 50284 3 45 . 1 1 55 55 ASN N N 15 10.040000 0.122850 . . . . 167 ASN N 50284 3 46 . 1 1 56 56 ARG N N 15 9.737235 0.144060 . . . . 168 ARG N 50284 3 47 . 1 1 57 57 ARG N N 15 9.427686 0.181722 . . . . 169 ARG N 50284 3 48 . 1 1 58 58 VAL N N 15 10.686890 0.104966 . . . . 170 VAL N 50284 3 49 . 1 1 59 59 ILE N N 15 10.149710 0.142423 . . . . 171 ILE N 50284 3 50 . 1 1 60 60 VAL N N 15 10.432630 0.218790 . . . . 172 VAL N 50284 3 51 . 1 1 61 61 CYS N N 15 10.771630 0.118990 . . . . 173 CYS N 50284 3 52 . 1 1 62 62 ASN N N 15 10.824910 0.068980 . . . . 174 ASN N 50284 3 53 . 1 1 63 63 THR N N 15 10.011640 0.296468 . . . . 175 THR N 50284 3 54 . 1 1 64 64 LYS N N 15 11.779460 0.370108 . . . . 176 LYS N 50284 3 55 . 1 1 65 65 LEU N N 15 10.337960 0.168140 . . . . 177 LEU N 50284 3 56 . 1 1 66 66 ASP N N 15 10.023750 0.510565 . . . . 178 ASP N 50284 3 57 . 1 1 67 67 ASN N N 15 11.924720 0.041612 . . . . 179 ASN N 50284 3 58 . 1 1 68 68 ASN N N 15 10.691770 0.065997 . . . . 180 ASN N 50284 3 59 . 1 1 69 69 TRP N N 15 10.595740 0.131548 . . . . 181 TRP N 50284 3 60 . 1 1 70 70 GLY N N 15 10.864600 0.480982 . . . . 182 GLY N 50284 3 61 . 1 1 71 71 ARG N N 15 11.872580 0.265305 . . . . 183 ARG N 50284 3 62 . 1 1 72 72 GLU N N 15 10.568830 0.113901 . . . . 184 GLU N 50284 3 63 . 1 1 73 73 GLU N N 15 10.243320 0.122420 . . . . 185 GLU N 50284 3 64 . 1 1 74 74 ARG N N 15 10.448830 0.141458 . . . . 186 ARG N 50284 3 65 . 1 1 75 75 GLN N N 15 10.296620 0.094316 . . . . 187 GLN N 50284 3 66 . 1 1 77 77 VAL N N 15 14.075670 0.068905 . . . . 189 VAL N 50284 3 67 . 1 1 78 78 PHE N N 15 10.624190 0.131429 . . . . 190 PHE N 50284 3 68 . 1 1 80 80 PHE N N 15 8.278891 0.207316 . . . . 192 PHE N 50284 3 69 . 1 1 81 81 GLU N N 15 10.358550 0.161646 . . . . 193 GLU N 50284 3 70 . 1 1 82 82 SER N N 15 10.575670 0.048974 . . . . 194 SER N 50284 3 71 . 1 1 83 83 GLY N N 15 10.260790 0.085587 . . . . 195 GLY N 50284 3 72 . 1 1 84 84 LYS N N 15 10.509700 0.210051 . . . . 196 LYS N 50284 3 73 . 1 1 86 86 PHE N N 15 10.423760 0.046003 . . . . 198 PHE N 50284 3 74 . 1 1 87 87 LYS N N 15 10.450630 0.186345 . . . . 199 LYS N 50284 3 75 . 1 1 88 88 ILE N N 15 10.159610 0.071854 . . . . 200 ILE N 50284 3 76 . 1 1 89 89 GLN N N 15 9.941290 0.924509 . . . . 201 GLN N 50284 3 77 . 1 1 90 90 VAL N N 15 11.081040 0.100546 . . . . 202 VAL N 50284 3 78 . 1 1 91 91 LEU N N 15 12.060310 0.745733 . . . . 203 LEU N 50284 3 79 . 1 1 92 92 VAL N N 15 12.050100 0.222770 . . . . 204 VAL N 50284 3 80 . 1 1 93 93 GLU N N 15 12.765310 0.510034 . . . . 205 GLU N 50284 3 81 . 1 1 95 95 ASP N N 15 17.173600 0.590575 . . . . 207 ASP N 50284 3 82 . 1 1 96 96 HIS N N 15 14.719310 0.186562 . . . . 208 HIS N 50284 3 83 . 1 1 97 97 PHE N N 15 10.618250 0.196802 . . . . 209 PHE N 50284 3 84 . 1 1 98 98 LYS N N 15 19.305650 0.184049 . . . . 210 LYS N 50284 3 85 . 1 1 99 99 VAL N N 15 18.717960 2.571728 . . . . 211 VAL N 50284 3 86 . 1 1 100 100 ALA N N 15 11.952430 0.793126 . . . . 212 ALA N 50284 3 87 . 1 1 101 101 VAL N N 15 11.294240 0.051492 . . . . 213 VAL N 50284 3 88 . 1 1 102 102 ASN N N 15 10.815990 0.098776 . . . . 214 ASN N 50284 3 89 . 1 1 103 103 ASP N N 15 11.397030 0.660032 . . . . 215 ASP N 50284 3 90 . 1 1 104 104 ALA N N 15 10.311150 0.142732 . . . . 216 ALA N 50284 3 91 . 1 1 106 106 LEU N N 15 11.782840 0.900396 . . . . 218 LEU N 50284 3 92 . 1 1 107 107 LEU N N 15 17.958810 0.406352 . . . . 219 LEU N 50284 3 93 . 1 1 108 108 GLN N N 15 11.846270 0.267863 . . . . 220 GLN N 50284 3 94 . 1 1 109 109 TYR N N 15 12.225440 0.123192 . . . . 221 TYR N 50284 3 95 . 1 1 110 110 ASN N N 15 12.033230 1.290572 . . . . 222 ASN N 50284 3 96 . 1 1 111 111 HIS N N 15 10.480000 0.165684 . . . . 223 HIS N 50284 3 97 . 1 1 112 112 ARG N N 15 10.469870 0.152109 . . . . 224 ARG N 50284 3 98 . 1 1 113 113 VAL N N 15 9.528065 0.233613 . . . . 225 VAL N 50284 3 99 . 1 1 115 115 LYS N N 15 10.322920 0.129120 . . . . 227 LYS N 50284 3 100 . 1 1 116 116 LEU N N 15 10.030990 0.063552 . . . . 228 LEU N 50284 3 101 . 1 1 117 117 ASN N N 15 10.983280 0.093772 . . . . 229 ASN N 50284 3 102 . 1 1 118 118 GLU N N 15 10.497060 0.051377 . . . . 230 GLU N 50284 3 103 . 1 1 119 119 ILE N N 15 10.720570 0.053801 . . . . 231 ILE N 50284 3 104 . 1 1 120 120 SER N N 15 9.061710 0.099961 . . . . 232 SER N 50284 3 105 . 1 1 121 121 LYS N N 15 11.718490 0.090383 . . . . 233 LYS N 50284 3 106 . 1 1 122 122 LEU N N 15 10.437850 0.079014 . . . . 234 LEU N 50284 3 107 . 1 1 123 123 GLY N N 15 10.399440 0.025073 . . . . 235 GLY N 50284 3 108 . 1 1 124 124 ILE N N 15 9.985651 0.062236 . . . . 236 ILE N 50284 3 109 . 1 1 125 125 SER N N 15 10.571760 0.062629 . . . . 237 SER N 50284 3 110 . 1 1 126 126 GLY N N 15 11.722990 0.952400 . . . . 238 GLY N 50284 3 111 . 1 1 127 127 ASP N N 15 10.178400 0.136355 . . . . 239 ASP N 50284 3 112 . 1 1 128 128 ILE N N 15 10.267520 0.080408 . . . . 240 ILE N 50284 3 113 . 1 1 129 129 ASP N N 15 10.122260 0.174525 . . . . 241 ASP N 50284 3 114 . 1 1 130 130 LEU N N 15 9.188962 0.314381 . . . . 242 LEU N 50284 3 115 . 1 1 131 131 THR N N 15 11.137450 0.196959 . . . . 243 THR N 50284 3 116 . 1 1 132 132 SER N N 15 10.417990 0.352048 . . . . 244 SER N 50284 3 117 . 1 1 133 133 ALA N N 15 10.227890 0.113390 . . . . 245 ALA N 50284 3 118 . 1 1 134 134 SER N N 15 10.210440 0.047909 . . . . 246 SER N 50284 3 119 . 1 1 135 135 TYR N N 15 10.343400 0.034398 . . . . 247 TYR N 50284 3 120 . 1 1 136 136 THR N N 15 10.416370 0.056916 . . . . 248 THR N 50284 3 121 . 1 1 137 137 MET N N 15 9.604829 0.241217 . . . . 249 MET N 50284 3 122 . 1 1 138 138 ILE N N 15 9.707159 0.237025 . . . . 250 ILE N 50284 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 50284 _Order_parameter_list.ID 1 _Order_parameter_list.Name 'backbone order param P-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' . . . 50284 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 . . 50284 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 0.69657692088774 0.00121277320772954 . . . . . . . . . . . . . . . . . . . . 115 ILE N 50284 1 2 . 1 1 4 4 VAL N N 15 0.751489429744916 0.00113816423819609 . . . . . . . . . . . . . . . . . . . . 116 VAL N 50284 1 3 . 1 1 6 6 TYR N N 15 0.867745871013808 0.00253701285316762 . . . . . . . . . . . . . . . . . . . . 118 TYR N 50284 1 4 . 1 1 7 7 ASN N N 15 0.822587998167417 0.00357885888844483 . . . . . . . . . . . . . . . . . . . . 119 ASN N 50284 1 5 . 1 1 8 8 LEU N N 15 0.829148668199867 0.00357071988220986 . . . . . . . . . . . . . . . . . . . . 120 LEU N 50284 1 6 . 1 1 10 10 LEU N N 15 0.795431082219833 0.00141837285868013 . . . . . . . . . . . . . . . . . . . . 122 LEU N 50284 1 7 . 1 1 13 13 GLY N N 15 0.861912964677743 0.00310655632947859 . . . . . . . . . . . . . . . . . . . . 125 GLY N 50284 1 8 . 1 1 14 14 VAL N N 15 0.76423649424122 0.00308237059505449 . . . . . . . . . . . . . . . . . . . . 126 VAL N 50284 1 9 . 1 1 15 15 VAL N N 15 0.80960922038048 0.00252826445660884 . . . . . . . . . . . . . . . . . . . . 127 VAL N 50284 1 10 . 1 1 17 17 ARG N N 15 0.837504335484777 0.00208222991750684 . . . . . . . . . . . . . . . . . . . . 129 ARG N 50284 1 11 . 1 1 18 18 MET N N 15 0.854553556541607 0.00224744339981513 . . . . . . . . . . . . . . . . . . . . 130 MET N 50284 1 12 . 1 1 19 19 LEU N N 15 0.881336130530629 0.0030157083241426 . . . . . . . . . . . . . . . . . . . . 131 LEU N 50284 1 13 . 1 1 20 20 ILE N N 15 0.858483666319983 0.00219053170342488 . . . . . . . . . . . . . . . . . . . . 132 ILE N 50284 1 14 . 1 1 21 21 THR N N 15 0.840605021321604 0.00305092564527678 . . . . . . . . . . . . . . . . . . . . 133 THR N 50284 1 15 . 1 1 22 22 ILE N N 15 0.862342652234476 0.0014214759394706 . . . . . . . . . . . . . . . . . . . . 134 ILE N 50284 1 16 . 1 1 23 23 LEU N N 15 0.847258760737071 0.00158107717952224 . . . . . . . . . . . . . . . . . . . . 135 LEU N 50284 1 17 . 1 1 24 24 GLY N N 15 0.864434647871382 0.00192187565016003 . . . . . . . . . . . . . . . . . . . . 136 GLY N 50284 1 18 . 1 1 25 25 THR N N 15 0.840581637114105 0.00206516424063784 . . . . . . . . . . . . . . . . . . . . 137 THR N 50284 1 19 . 1 1 26 26 VAL N N 15 0.87242282457349 0.00318475466282734 . . . . . . . . . . . . . . . . . . . . 138 VAL N 50284 1 20 . 1 1 27 27 LYS N N 15 0.852016519763338 0.00260000888038912 . . . . . . . . . . . . . . . . . . . . 139 LYS N 50284 1 21 . 1 1 30 30 ALA N N 15 0.763949847559858 0.00196321417885055 . . . . . . . . . . . . . . . . . . . . 142 ALA N 50284 1 22 . 1 1 31 31 ASN N N 15 0.819322990505833 0.00283191173274832 . . . . . . . . . . . . . . . . . . . . 143 ASN N 50284 1 23 . 1 1 32 32 ARG N N 15 0.851227314982191 0.00278437005307049 . . . . . . . . . . . . . . . . . . . . 144 ARG N 50284 1 24 . 1 1 33 33 ILE N N 15 0.838492252884123 0.0029812672511679 . . . . . . . . . . . . . . . . . . . . 145 ILE N 50284 1 25 . 1 1 34 34 ALA N N 15 0.85043859916976 0.00211987568387849 . . . . . . . . . . . . . . . . . . . . 146 ALA N 50284 1 26 . 1 1 35 35 LEU N N 15 0.826418760164959 0.0033217539034722 . . . . . . . . . . . . . . . . . . . . 147 LEU N 50284 1 27 . 1 1 36 36 ASP N N 15 0.811177672745651 0.00285028095505868 . . . . . . . . . . . . . . . . . . . . 148 ASP N 50284 1 28 . 1 1 38 38 GLN N N 15 0.82434040693925 0.00195194742896228 . . . . . . . . . . . . . . . . . . . . 150 GLN N 50284 1 29 . 1 1 39 39 ARG N N 15 0.831969939143206 0.0027318704063307 . . . . . . . . . . . . . . . . . . . . 151 ARG N 50284 1 30 . 1 1 42 42 ASP N N 15 0.866087422039687 0.00209478603924367 . . . . . . . . . . . . . . . . . . . . 154 ASP N 50284 1 31 . 1 1 43 43 VAL N N 15 0.831499980112784 0.00244176110268742 . . . . . . . . . . . . . . . . . . . . 155 VAL N 50284 1 32 . 1 1 44 44 ALA N N 15 0.855425847491698 0.00171695069479819 . . . . . . . . . . . . . . . . . . . . 156 ALA N 50284 1 33 . 1 1 45 45 PHE N N 15 0.89106770024152 0.00213635053305984 . . . . . . . . . . . . . . . . . . . . 157 PHE N 50284 1 34 . 1 1 46 46 HIS N N 15 0.883940992655976 0.00386232701613536 . . . . . . . . . . . . . . . . . . . . 158 HIS N 50284 1 35 . 1 1 47 47 PHE N N 15 0.843737592956361 0.00219856864069703 . . . . . . . . . . . . . . . . . . . . 159 PHE N 50284 1 36 . 1 1 48 48 ASN N N 15 0.858389582769642 0.00307374663121497 . . . . . . . . . . . . . . . . . . . . 160 ASN N 50284 1 37 . 1 1 50 50 ARG N N 15 0.85431927540349 0.00327960223310951 . . . . . . . . . . . . . . . . . . . . 162 ARG N 50284 1 38 . 1 1 51 51 PHE N N 15 0.849384840963201 0.00249648467000629 . . . . . . . . . . . . . . . . . . . . 163 PHE N 50284 1 39 . 1 1 52 52 ASN N N 15 0.866532664653464 0.00618526884391664 . . . . . . . . . . . . . . . . . . . . 164 ASN N 50284 1 40 . 1 1 53 53 GLU N N 15 0.797313868118754 0.00264218062501768 . . . . . . . . . . . . . . . . . . . . 165 GLU N 50284 1 41 . 1 1 55 55 ASN N N 15 0.831705981042345 0.00379259043057372 . . . . . . . . . . . . . . . . . . . . 167 ASN N 50284 1 42 . 1 1 56 56 ARG N N 15 0.784547781944491 0.0019091884680654 . . . . . . . . . . . . . . . . . . . . 168 ARG N 50284 1 43 . 1 1 57 57 ARG N N 15 0.779082418903612 0.00181518901676486 . . . . . . . . . . . . . . . . . . . . 169 ARG N 50284 1 44 . 1 1 58 58 VAL N N 15 0.855427966080629 0.0021478740444225 . . . . . . . . . . . . . . . . . . . . 170 VAL N 50284 1 45 . 1 1 59 59 ILE N N 15 0.861304726339294 0.00252012083131598 . . . . . . . . . . . . . . . . . . . . 171 ILE N 50284 1 46 . 1 1 60 60 VAL N N 15 0.848413264760688 0.00283923311419342 . . . . . . . . . . . . . . . . . . . . 172 VAL N 50284 1 47 . 1 1 61 61 CYS N N 15 0.842253051796292 0.00354389343879309 . . . . . . . . . . . . . . . . . . . . 173 CYS N 50284 1 48 . 1 1 62 62 ASN N N 15 0.863775503800204 0.00310324502731932 . . . . . . . . . . . . . . . . . . . . 174 ASN N 50284 1 49 . 1 1 63 63 THR N N 15 0.794849858514698 0.00318091347583644 . . . . . . . . . . . . . . . . . . . . 175 THR N 50284 1 50 . 1 1 64 64 LYS N N 15 0.86605166583121 0.00227319043376988 . . . . . . . . . . . . . . . . . . . . 176 LYS N 50284 1 51 . 1 1 65 65 LEU N N 15 0.841400504809886 0.00337576239940709 . . . . . . . . . . . . . . . . . . . . 177 LEU N 50284 1 52 . 1 1 66 66 ASP N N 15 0.854313880809299 0.00295995927039141 . . . . . . . . . . . . . . . . . . . . 178 ASP N 50284 1 53 . 1 1 67 67 ASN N N 15 0.826589486707146 0.00181646572400724 . . . . . . . . . . . . . . . . . . . . 179 ASN N 50284 1 54 . 1 1 68 68 ASN N N 15 0.79121522617376 0.00221974204903298 . . . . . . . . . . . . . . . . . . . . 180 ASN N 50284 1 55 . 1 1 69 69 TRP N N 15 0.868850576473073 0.00477719564019651 . . . . . . . . . . . . . . . . . . . . 181 TRP N 50284 1 56 . 1 1 70 70 GLY N N 15 0.821511134381322 0.00266383252516141 . . . . . . . . . . . . . . . . . . . . 182 GLY N 50284 1 57 . 1 1 71 71 ARG N N 15 0.904015400022447 0.00942297266930856 . . . . . . . . . . . . . . . . . . . . 183 ARG N 50284 1 58 . 1 1 72 72 GLU N N 15 0.827247917117521 0.00224764175866836 . . . . . . . . . . . . . . . . . . . . 184 GLU N 50284 1 59 . 1 1 73 73 GLU N N 15 0.833469046269219 0.0026263778367592 . . . . . . . . . . . . . . . . . . . . 185 GLU N 50284 1 60 . 1 1 74 74 ARG N N 15 0.820613654036832 0.013529233572196 . . . . . . . . . . . . . . . . . . . . 186 ARG N 50284 1 61 . 1 1 75 75 GLN N N 15 0.834986057423998 0.00251167221333019 . . . . . . . . . . . . . . . . . . . . 187 GLN N 50284 1 62 . 1 1 77 77 VAL N N 15 0.80570687264084 0.00249151333251792 . . . . . . . . . . . . . . . . . . . . 189 VAL N 50284 1 63 . 1 1 78 78 PHE N N 15 0.824023379956338 0.00604041105089019 . . . . . . . . . . . . . . . . . . . . 190 PHE N 50284 1 64 . 1 1 80 80 PHE N N 15 0.647653283573038 0.00266045991380064 . . . . . . . . . . . . . . . . . . . . 192 PHE N 50284 1 65 . 1 1 81 81 GLU N N 15 0.796576290699991 0.00403049600580072 . . . . . . . . . . . . . . . . . . . . 193 GLU N 50284 1 66 . 1 1 82 82 SER N N 15 0.835579739620271 0.00353491797745188 . . . . . . . . . . . . . . . . . . . . 194 SER N 50284 1 67 . 1 1 83 83 GLY N N 15 0.826374275508414 0.00286352322784949 . . . . . . . . . . . . . . . . . . . . 195 GLY N 50284 1 68 . 1 1 86 86 PHE N N 15 0.843943479189789 0.00183773969134099 . . . . . . . . . . . . . . . . . . . . 198 PHE N 50284 1 69 . 1 1 87 87 LYS N N 15 0.832870478320346 0.00290653022273154 . . . . . . . . . . . . . . . . . . . . 199 LYS N 50284 1 70 . 1 1 88 88 ILE N N 15 0.839379556427806 0.00197719559853423 . . . . . . . . . . . . . . . . . . . . 200 ILE N 50284 1 71 . 1 1 89 89 GLN N N 15 0.816110208837426 0.00206322586551805 . . . . . . . . . . . . . . . . . . . . 201 GLN N 50284 1 72 . 1 1 90 90 VAL N N 15 0.808933739949449 0.00296897072685566 . . . . . . . . . . . . . . . . . . . . 202 VAL N 50284 1 73 . 1 1 91 91 LEU N N 15 0.865171456717012 0.00360705359476108 . . . . . . . . . . . . . . . . . . . . 203 LEU N 50284 1 74 . 1 1 92 92 VAL N N 15 0.864928305224078 0.00334647986771933 . . . . . . . . . . . . . . . . . . . . 204 VAL N 50284 1 75 . 1 1 93 93 GLU N N 15 0.879211494872324 0.00287308313505811 . . . . . . . . . . . . . . . . . . . . 205 GLU N 50284 1 76 . 1 1 95 95 ASP N N 15 0.8822092579807 0.00920647891654886 . . . . . . . . . . . . . . . . . . . . 207 ASP N 50284 1 77 . 1 1 96 96 HIS N N 15 0.880905500526559 0.00298574171563983 . . . . . . . . . . . . . . . . . . . . 208 HIS N 50284 1 78 . 1 1 97 97 PHE N N 15 0.842135154295017 0.00236616075150018 . . . . . . . . . . . . . . . . . . . . 209 PHE N 50284 1 79 . 1 1 98 98 LYS N N 15 0.83731385032644 0.00321297240706325 . . . . . . . . . . . . . . . . . . . . 210 LYS N 50284 1 80 . 1 1 100 100 ALA N N 15 0.874973086165024 0.00218502252263636 . . . . . . . . . . . . . . . . . . . . 212 ALA N 50284 1 81 . 1 1 101 101 VAL N N 15 0.859076494658576 0.0027122085740851 . . . . . . . . . . . . . . . . . . . . 213 VAL N 50284 1 82 . 1 1 102 102 ASN N N 15 0.879520744508245 0.00211875295630208 . . . . . . . . . . . . . . . . . . . . 214 ASN N 50284 1 83 . 1 1 103 103 ASP N N 15 0.867644607469959 0.00293928380133075 . . . . . . . . . . . . . . . . . . . . 215 ASP N 50284 1 84 . 1 1 104 104 ALA N N 15 0.811966500471101 0.00183698271035544 . . . . . . . . . . . . . . . . . . . . 216 ALA N 50284 1 85 . 1 1 106 106 LEU N N 15 0.865000348500486 0.00608551637542218 . . . . . . . . . . . . . . . . . . . . 218 LEU N 50284 1 86 . 1 1 107 107 LEU N N 15 0.869690271142025 0.0032453186761769 . . . . . . . . . . . . . . . . . . . . 219 LEU N 50284 1 87 . 1 1 108 108 GLN N N 15 0.864682225304683 0.00362515608091627 . . . . . . . . . . . . . . . . . . . . 220 GLN N 50284 1 88 . 1 1 109 109 TYR N N 15 0.85684256726396 0.00304802577915599 . . . . . . . . . . . . . . . . . . . . 221 TYR N 50284 1 89 . 1 1 110 110 ASN N N 15 0.857749613903683 0.00259705794534601 . . . . . . . . . . . . . . . . . . . . 222 ASN N 50284 1 90 . 1 1 111 111 HIS N N 15 0.856727812847974 0.00266175415790083 . . . . . . . . . . . . . . . . . . . . 223 HIS N 50284 1 91 . 1 1 112 112 ARG N N 15 0.834385821571206 0.00359482886636138 . . . . . . . . . . . . . . . . . . . . 224 ARG N 50284 1 92 . 1 1 113 113 VAL N N 15 0.73578712799087 0.00325464768384788 . . . . . . . . . . . . . . . . . . . . 225 VAL N 50284 1 93 . 1 1 115 115 LYS N N 15 0.811935533953637 0.00691660261614211 . . . . . . . . . . . . . . . . . . . . 227 LYS N 50284 1 94 . 1 1 116 116 LEU N N 15 0.829278614247717 0.00216101399266066 . . . . . . . . . . . . . . . . . . . . 228 LEU N 50284 1 95 . 1 1 117 117 ASN N N 15 0.875680781015427 0.00332862877597967 . . . . . . . . . . . . . . . . . . . . 229 ASN N 50284 1 96 . 1 1 118 118 GLU N N 15 0.865205140872663 0.00225474127453789 . . . . . . . . . . . . . . . . . . . . 230 GLU N 50284 1 97 . 1 1 119 119 ILE N N 15 0.86123249997783 0.00198787552194616 . . . . . . . . . . . . . . . . . . . . 231 ILE N 50284 1 98 . 1 1 120 120 SER N N 15 0.756375780210526 0.00206460912633294 . . . . . . . . . . . . . . . . . . . . 232 SER N 50284 1 99 . 1 1 121 121 LYS N N 15 0.896303007184342 0.00242198926395617 . . . . . . . . . . . . . . . . . . . . 233 LYS N 50284 1 100 . 1 1 122 122 LEU N N 15 0.855297413467075 0.00182950003598479 . . . . . . . . . . . . . . . . . . . . 234 LEU N 50284 1 101 . 1 1 123 123 GLY N N 15 0.84477188370062 0.00149652667269907 . . . . . . . . . . . . . . . . . . . . 235 GLY N 50284 1 102 . 1 1 124 124 ILE N N 15 0.839954553784114 0.0024616920602384 . . . . . . . . . . . . . . . . . . . . 236 ILE N 50284 1 103 . 1 1 125 125 SER N N 15 0.864531005726322 0.00209810505851194 . . . . . . . . . . . . . . . . . . . . 237 SER N 50284 1 104 . 1 1 126 126 GLY N N 15 0.861229766929394 0.0031518579614156 . . . . . . . . . . . . . . . . . . . . 238 GLY N 50284 1 105 . 1 1 127 127 ASP N N 15 0.829847513289845 0.00256610136611409 . . . . . . . . . . . . . . . . . . . . 239 ASP N 50284 1 106 . 1 1 128 128 ILE N N 15 0.859102705133436 0.00192352475417656 . . . . . . . . . . . . . . . . . . . . 240 ILE N 50284 1 107 . 1 1 129 129 ASP N N 15 0.853965757302005 0.00257827924779848 . . . . . . . . . . . . . . . . . . . . 241 ASP N 50284 1 108 . 1 1 130 130 LEU N N 15 0.80734545376951 0.00212983451756464 . . . . . . . . . . . . . . . . . . . . 242 LEU N 50284 1 109 . 1 1 131 131 THR N N 15 0.855905444335166 0.00338679595439881 . . . . . . . . . . . . . . . . . . . . 243 THR N 50284 1 110 . 1 1 132 132 SER N N 15 0.836342396287789 0.00215201446884324 . . . . . . . . . . . . . . . . . . . . 244 SER N 50284 1 111 . 1 1 133 133 ALA N N 15 0.860731008490167 0.00222889280021657 . . . . . . . . . . . . . . . . . . . . 245 ALA N 50284 1 112 . 1 1 134 134 SER N N 15 0.836536428888516 0.00194011282547409 . . . . . . . . . . . . . . . . . . . . 246 SER N 50284 1 113 . 1 1 135 135 TYR N N 15 0.837378907485917 0.00178622773355227 . . . . . . . . . . . . . . . . . . . . 247 TYR N 50284 1 114 . 1 1 136 136 THR N N 15 0.858096712977763 0.00184222697301592 . . . . . . . . . . . . . . . . . . . . 248 THR N 50284 1 115 . 1 1 137 137 MET N N 15 0.757288048682284 0.0042603386032902 . . . . . . . . . . . . . . . . . . . . 249 MET N 50284 1 116 . 1 1 138 138 ILE N N 15 0.814831180320307 0.00207601619687718 . . . . . . . . . . . . . . . . . . . . 250 ILE N 50284 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 50284 _Order_parameter_list.ID 2 _Order_parameter_list.Name 'methyl side chain order param P-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' . . . 50284 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 . . 50284 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 0.492 0.000 . . . . . . . . . . . . . . . . . . . . 114 LEU CD1 50284 2 2 . 1 1 2 2 LEU CD2 C 13 0.464 0.000 . . . . . . . . . . . . . . . . . . . . 114 LEU CD2 50284 2 3 . 1 1 3 3 ILE CD1 C 13 0.309 0.049 . . . . . . . . . . . . . . . . . . . . 115 ILE CD1 50284 2 4 . 1 1 3 3 ILE CG2 C 13 0.629 0.070 . . . . . . . . . . . . . . . . . . . . 115 ILE CG2 50284 2 5 . 1 1 4 4 VAL CG1 C 13 0.765 0.017 . . . . . . . . . . . . . . . . . . . . 116 VAL CG1 50284 2 6 . 1 1 8 8 LEU CD2 C 13 0.538 0.095 . . . . . . . . . . . . . . . . . . . . 120 LEU CD2 50284 2 7 . 1 1 10 10 LEU CD1 C 13 0.681 0.001 . . . . . . . . . . . . . . . . . . . . 122 LEU CD1 50284 2 8 . 1 1 14 14 VAL CG1 C 13 0.856 0.006 . . . . . . . . . . . . . . . . . . . . 126 VAL CG1 50284 2 9 . 1 1 15 15 VAL CG2 C 13 0.375 0.001 . . . . . . . . . . . . . . . . . . . . 127 VAL CG2 50284 2 10 . 1 1 18 18 MET CE C 13 0.462 0.044 . . . . . . . . . . . . . . . . . . . . 130 MET CE 50284 2 11 . 1 1 19 19 LEU CD1 C 13 0.661 0.002 . . . . . . . . . . . . . . . . . . . . 131 LEU CD1 50284 2 12 . 1 1 19 19 LEU CD2 C 13 0.643 0.000 . . . . . . . . . . . . . . . . . . . . 131 LEU CD2 50284 2 13 . 1 1 20 20 ILE CD1 C 13 0.349 0.000 . . . . . . . . . . . . . . . . . . . . 132 ILE CD1 50284 2 14 . 1 1 20 20 ILE CG2 C 13 0.829 0.000 . . . . . . . . . . . . . . . . . . . . 132 ILE CG2 50284 2 15 . 1 1 21 21 THR CG2 C 13 0.921 0.001 . . . . . . . . . . . . . . . . . . . . 133 THR CG2 50284 2 16 . 1 1 22 22 ILE CD1 C 13 0.527 0.037 . . . . . . . . . . . . . . . . . . . . 134 ILE CD1 50284 2 17 . 1 1 22 22 ILE CG2 C 13 0.888 0.024 . . . . . . . . . . . . . . . . . . . . 134 ILE CG2 50284 2 18 . 1 1 23 23 LEU CD1 C 13 0.374 0.000 . . . . . . . . . . . . . . . . . . . . 135 LEU CD1 50284 2 19 . 1 1 23 23 LEU CD2 C 13 0.406 0.078 . . . . . . . . . . . . . . . . . . . . 135 LEU CD2 50284 2 20 . 1 1 25 25 THR CG1 C 13 0.738 0.042 . . . . . . . . . . . . . . . . . . . . 137 THR CG1 50284 2 21 . 1 1 26 26 VAL CG1 C 13 0.901 0.001 . . . . . . . . . . . . . . . . . . . . 138 VAL CG1 50284 2 22 . 1 1 30 30 ALA CB C 13 0.917 0.002 . . . . . . . . . . . . . . . . . . . . 142 ALA CB 50284 2 23 . 1 1 33 33 ILE CD1 C 13 0.826 0.000 . . . . . . . . . . . . . . . . . . . . 145 ILE CD1 50284 2 24 . 1 1 33 33 ILE CG2 C 13 0.759 0.001 . . . . . . . . . . . . . . . . . . . . 145 ILE CG2 50284 2 25 . 1 1 34 34 ALA CB C 13 0.934 0.001 . . . . . . . . . . . . . . . . . . . . 146 ALA CB 50284 2 26 . 1 1 35 35 LEU CD1 C 13 0.403 0.001 . . . . . . . . . . . . . . . . . . . . 147 LEU CD1 50284 2 27 . 1 1 35 35 LEU CD2 C 13 0.257 0.001 . . . . . . . . . . . . . . . . . . . . 147 LEU CD2 50284 2 28 . 1 1 43 43 VAL CG1 C 13 0.851 0.004 . . . . . . . . . . . . . . . . . . . . 155 VAL CG1 50284 2 29 . 1 1 43 43 VAL CG2 C 13 0.846 0.000 . . . . . . . . . . . . . . . . . . . . 155 VAL CG2 50284 2 30 . 1 1 44 44 ALA CB C 13 0.939 0.005 . . . . . . . . . . . . . . . . . . . . 156 ALA CB 50284 2 31 . 1 1 58 58 VAL CG1 C 13 0.579 0.018 . . . . . . . . . . . . . . . . . . . . 170 VAL CG1 50284 2 32 . 1 1 58 58 VAL CG2 C 13 0.435 0.001 . . . . . . . . . . . . . . . . . . . . 170 VAL CG2 50284 2 33 . 1 1 59 59 ILE CD1 C 13 0.439 0.046 . . . . . . . . . . . . . . . . . . . . 171 ILE CD1 50284 2 34 . 1 1 59 59 ILE CG2 C 13 0.863 0.000 . . . . . . . . . . . . . . . . . . . . 171 ILE CG2 50284 2 35 . 1 1 60 60 VAL CG1 C 13 0.875 0.001 . . . . . . . . . . . . . . . . . . . . 172 VAL CG1 50284 2 36 . 1 1 60 60 VAL CG2 C 13 0.837 0.001 . . . . . . . . . . . . . . . . . . . . 172 VAL CG2 50284 2 37 . 1 1 65 65 LEU CD1 C 13 0.363 0.000 . . . . . . . . . . . . . . . . . . . . 177 LEU CD1 50284 2 38 . 1 1 65 65 LEU CD2 C 13 0.453 0.001 . . . . . . . . . . . . . . . . . . . . 177 LEU CD2 50284 2 39 . 1 1 77 77 VAL CG1 C 13 0.775 0.115 . . . . . . . . . . . . . . . . . . . . 189 VAL CG1 50284 2 40 . 1 1 77 77 VAL CG2 C 13 0.777 0.073 . . . . . . . . . . . . . . . . . . . . 189 VAL CG2 50284 2 41 . 1 1 88 88 ILE CD1 C 13 0.773 0.038 . . . . . . . . . . . . . . . . . . . . 200 ILE CD1 50284 2 42 . 1 1 88 88 ILE CG2 C 13 0.798 0.000 . . . . . . . . . . . . . . . . . . . . 200 ILE CG2 50284 2 43 . 1 1 90 90 VAL CG1 C 13 0.887 0.001 . . . . . . . . . . . . . . . . . . . . 202 VAL CG1 50284 2 44 . 1 1 91 91 LEU CD1 C 13 0.595 0.000 . . . . . . . . . . . . . . . . . . . . 203 LEU CD1 50284 2 45 . 1 1 91 91 LEU CD2 C 13 0.592 0.001 . . . . . . . . . . . . . . . . . . . . 203 LEU CD2 50284 2 46 . 1 1 92 92 VAL CG1 C 13 0.928 0.001 . . . . . . . . . . . . . . . . . . . . 204 VAL CG1 50284 2 47 . 1 1 92 92 VAL CG2 C 13 0.905 0.001 . . . . . . . . . . . . . . . . . . . . 204 VAL CG2 50284 2 48 . 1 1 99 99 VAL CG1 C 13 0.828 0.001 . . . . . . . . . . . . . . . . . . . . 211 VAL CG1 50284 2 49 . 1 1 99 99 VAL CG2 C 13 0.964 0.001 . . . . . . . . . . . . . . . . . . . . 211 VAL CG2 50284 2 50 . 1 1 100 100 ALA CB C 13 0.932 0.001 . . . . . . . . . . . . . . . . . . . . 212 ALA CB 50284 2 51 . 1 1 101 101 VAL CG1 C 13 0.828 0.002 . . . . . . . . . . . . . . . . . . . . 213 VAL CG1 50284 2 52 . 1 1 101 101 VAL CG2 C 13 0.572 0.001 . . . . . . . . . . . . . . . . . . . . 213 VAL CG2 50284 2 53 . 1 1 104 104 ALA CB C 13 0.874 0.000 . . . . . . . . . . . . . . . . . . . . 216 ALA CB 50284 2 54 . 1 1 106 106 LEU CD1 C 13 0.778 0.002 . . . . . . . . . . . . . . . . . . . . 218 LEU CD1 50284 2 55 . 1 1 106 106 LEU CD2 C 13 0.696 0.002 . . . . . . . . . . . . . . . . . . . . 218 LEU CD2 50284 2 56 . 1 1 107 107 LEU CD1 C 13 0.749 0.002 . . . . . . . . . . . . . . . . . . . . 219 LEU CD1 50284 2 57 . 1 1 113 113 VAL CG1 C 13 0.778 0.001 . . . . . . . . . . . . . . . . . . . . 225 VAL CG1 50284 2 58 . 1 1 113 113 VAL CG2 C 13 0.870 0.012 . . . . . . . . . . . . . . . . . . . . 225 VAL CG2 50284 2 59 . 1 1 116 116 LEU CD1 C 13 0.624 0.002 . . . . . . . . . . . . . . . . . . . . 228 LEU CD1 50284 2 60 . 1 1 116 116 LEU CD2 C 13 0.636 0.001 . . . . . . . . . . . . . . . . . . . . 228 LEU CD2 50284 2 61 . 1 1 119 119 ILE CD1 C 13 0.609 0.000 . . . . . . . . . . . . . . . . . . . . 231 ILE CD1 50284 2 62 . 1 1 119 119 ILE CG2 C 13 0.880 0.001 . . . . . . . . . . . . . . . . . . . . 231 ILE CG2 50284 2 63 . 1 1 122 122 LEU CD1 C 13 0.698 0.001 . . . . . . . . . . . . . . . . . . . . 234 LEU CD1 50284 2 64 . 1 1 122 122 LEU CD2 C 13 0.681 0.002 . . . . . . . . . . . . . . . . . . . . 234 LEU CD2 50284 2 65 . 1 1 124 124 ILE CD1 C 13 0.589 0.045 . . . . . . . . . . . . . . . . . . . . 236 ILE CD1 50284 2 66 . 1 1 124 124 ILE CG2 C 13 0.866 0.000 . . . . . . . . . . . . . . . . . . . . 236 ILE CG2 50284 2 67 . 1 1 128 128 ILE CD1 C 13 0.534 0.000 . . . . . . . . . . . . . . . . . . . . 240 ILE CD1 50284 2 68 . 1 1 131 131 THR CG2 C 13 0.669 0.050 . . . . . . . . . . . . . . . . . . . . 243 THR CG2 50284 2 69 . 1 1 133 133 ALA CB C 13 0.665 0.003 . . . . . . . . . . . . . . . . . . . . 245 ALA CB 50284 2 70 . 1 1 136 136 THR CG1 C 13 0.613 0.001 . . . . . . . . . . . . . . . . . . . . 248 THR CG1 50284 2 71 . 1 1 137 137 MET CE C 13 0.512 0.042 . . . . . . . . . . . . . . . . . . . . 249 MET CE 50284 2 72 . 1 1 138 138 ILE CD1 C 13 0.427 0.043 . . . . . . . . . . . . . . . . . . . . 250 ILE CD1 50284 2 73 . 1 1 138 138 ILE CG2 C 13 0.650 0.057 . . . . . . . . . . . . . . . . . . . . 250 ILE CG2 50284 2 stop_ save_