data_7422 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7422 _Entry.Title ; Pseudo Contact shifts and RDCs of Galectin-3 with C-terminal LBT tagged at a proton frequency of 600MHz. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-04-01 _Entry.Accession_date 2008-04-01 _Entry.Last_release_date 2008-06-30 _Entry.Original_release_date 2008-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; For pseudo contact shifts and RDCs measurement, Dysprosium is used as paramagnetic metal ion while diamagnetic Lutetium is used as diamagnetic reference ; _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.Entry_ID 1 Tiandi Zhuang . . . 7422 2 Han-seung Lee . . . 7422 3 Barbara Imperiali . . . 7422 4 James Prestegard . . . 7422 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7422 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 34 7422 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-06-30 2008-04-01 original author . 7422 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15705 'Complex with paramagnetic Dysprosium' 7422 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7422 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18413860 _Citation.Full_citation . _Citation.Title 'Structure determination of a Galectin-3-carbohydrate complex using paramagnetism-based NMR constraints' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 7 _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 1220 _Citation.Page_last 1231 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Tiandi Zhuang . . . 7422 1 2 Han-seung Lee . . . 7422 1 3 Barbara Imperiali . . . 7422 1 4 James Prestegard . H. . 7422 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7422 _Assembly.ID 1 _Assembly.Name Galectin-3-LBT _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Galectin-3-LBT 1 $Galectin-3-LBT A . yes native no no . . . 7422 1 2 'LUTETIUM ion' 2 $LU A . no native no no . . . 7422 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Galectin-3-LBT _Entity.Sf_category entity _Entity.Sf_framecode Galectin-3-LBT _Entity.Entry_ID 7422 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Galectin-3-LBT _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 ; MLIVPYNLPLPGGVVPRMLI TILGTVKPNANRIALDFQRG NDVAFHFNPRFNERNRRVIV CNTKLDNNWGREERQSVFPF ESGKPFKIQVLVEPDHFKVA VNDAHLLQYNHRVKKLNEIS KLGISGDIDLTSASYTMIYI DTNNDGWYEGDELLA ; _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 155 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15705 . Galectin-3-LBT . . . . . 100.00 155 100.00 100.00 1.29e-109 . . . . 7422 1 2 no BMRB 19491 . Galectin-3 . . . . . 88.39 250 99.27 99.27 1.16e-93 . . . . 7422 1 3 no BMRB 4909 . galectin-3C . . . . . 88.39 143 99.27 99.27 2.17e-93 . . . . 7422 1 4 no PDB 1A3K . "X-Ray Crystal Structure Of The Human Galectin-3 Carbohydrate Recognition Domain (Crd) At 2.1 Angstrom Resolution" . . . . . 88.39 137 99.27 99.27 1.39e-93 . . . . 7422 1 5 no PDB 1KJL . "High Resolution X-Ray Structure Of Human Galectin-3 In Complex With Lacnac" . . . . . 88.39 146 99.27 99.27 4.62e-93 . . . . 7422 1 6 no PDB 1KJR . "Crystal Structure Of The Human Galectin-3 Crd In Complex With A 3'- Derivative Of N-Acetyllactosamine" . . . . . 88.39 146 99.27 99.27 4.62e-93 . . . . 7422 1 7 no PDB 2NMN . "Crystal Structure Of Human Galectin-3 Carbohydrate- Recognising Domain At 2.45 Angstrom Resolution" . . . . . 88.39 138 99.27 99.27 2.10e-93 . . . . 7422 1 8 no PDB 2NMO . "Crystal Structure Of Human Galectin-3 Carbohydrate-Recognition Domain At 1.35 Angstrom Resolution" . . . . . 88.39 138 99.27 99.27 2.10e-93 . . . . 7422 1 9 no PDB 2NN8 . "Crystal Structure Of Human Galectin-3 Carbohydrate-Recognition Domain With Lactose Bound, At 1.35 Angstrom Resolution" . . . . . 88.39 138 99.27 99.27 2.10e-93 . . . . 7422 1 10 no PDB 2XG3 . "Human Galectin-3 In Complex With A Benzamido-N- Acetyllactoseamine Inhibitor" . . . . . 88.39 138 99.27 99.27 1.10e-93 . . . . 7422 1 11 no PDB 3AYA . "Crystal Structure Of Galectin-3 Crd Domian Complexed With Thomsen- Friedenreich Antigen" . . . . . 87.10 135 98.52 99.26 7.53e-92 . . . . 7422 1 12 no PDB 3AYC . "Crystal Structure Of Galectin-3 Crd Domian Complexed With Gm1 Pentasaccharide" . . . . . 87.10 135 98.52 99.26 7.53e-92 . . . . 7422 1 13 no PDB 3AYD . "Crystal Structure Of Galectin-3 Crd Domian Complexed With Tfn" . . . . . 87.10 135 98.52 99.26 7.53e-92 . . . . 7422 1 14 no PDB 3AYE . "Crystal Structure Of Galectin-3 Crd Domian Complexed With Lactose" . . . . . 87.10 135 98.52 99.26 7.53e-92 . . . . 7422 1 15 no PDB 3T1L . "Crystal Structure Of Human Galectin-3 In Complex With Methyl 2-o- Acetyl-3-o-toluoyl-beta-d-talopyranoside" . . . . . 88.39 143 99.27 99.27 2.17e-93 . . . . 7422 1 16 no PDB 3T1M . "Crystal Structure Of Human Galectin-3 Carbohydrate Recognition Domain In Complex With Methyl 3-deoxy-2-o-toluoyl-3-n-toluoyl-be" . . . . . 88.39 143 99.27 99.27 2.17e-93 . . . . 7422 1 17 no PDB 3ZSJ . "Crystal Structure Of Human Galectin-3 Crd In Complex With Lactose At 0.86 Angstrom Resolution" . . . . . 88.39 138 99.27 99.27 2.10e-93 . . . . 7422 1 18 no PDB 3ZSK . "Crystal Structure Of Human Galectin-3 Crd With Glycerol Bound At 0.90 Angstrom Resolution" . . . . . 89.03 138 99.28 99.28 1.72e-94 . . . . 7422 1 19 no PDB 3ZSL . "Crystal Structure Of Apo Human Galectin-3 Crd At 1.08 Angstrom Resolution, At Cryogenic Temperature" . . . . . 89.03 138 99.28 99.28 1.72e-94 . . . . 7422 1 20 no PDB 3ZSM . "Crystal Structure Of Apo Human Galectin-3 Crd At 1.25 Angstrom Resolution, At Room Temperature" . . . . . 89.03 138 99.28 99.28 1.72e-94 . . . . 7422 1 21 no PDB 4BLI . "Galectin-3c In Complex With Bisamido-thiogalactoside Derivate 1" . . . . . 89.03 138 99.28 99.28 1.72e-94 . . . . 7422 1 22 no PDB 4BLJ . "Galectin-3c In Complex With Bisamido-thiogalactoside Derivate 2" . . . . . 89.03 138 99.28 99.28 1.72e-94 . . . . 7422 1 23 no PDB 4BM8 . "Galectin-3c In Complex With Bisamido-thiogalactoside Derivate 3" . . . . . 88.39 138 99.27 99.27 1.10e-93 . . . . 7422 1 24 no PDB 4JC1 . "Galectin-3 Carbohydrate Recognition Domain In Complex With Thiodigalactoside" . . . . . 88.39 143 99.27 99.27 2.17e-93 . . . . 7422 1 25 no PDB 4JCK . "Galectin-3 Carbohydrate Recognition Domain In Complex With Thioditaloside" . . . . . 88.39 143 99.27 99.27 2.17e-93 . . . . 7422 1 26 no PDB 4LBJ . "Crystal Structure Of Human Galectin-3 Crd K176l Mutant In Complex With Lnt" . . . . . 89.03 138 98.55 98.55 2.10e-93 . . . . 7422 1 27 no PDB 4LBK . "Crystal Structure Of Human Galectin-3 Crd K176l Mutant In Complex With Lnnt" . . . . . 89.03 138 98.55 98.55 2.10e-93 . . . . 7422 1 28 no PDB 4LBL . "Crystal Structure Of Human Galectin-3 Crd K176l Mutant In Complex With A-gm3" . . . . . 89.03 138 98.55 98.55 2.10e-93 . . . . 7422 1 29 no PDB 4LBM . "Crystal Structure Of Human Galectin-3 Crd In Complex With Lnt" . . . . . 88.39 139 99.27 99.27 2.42e-93 . . . . 7422 1 30 no PDB 4LBN . "Crystal Structure Of Human Galectin-3 Crd In Complex With Lnnt" . . . . . 88.39 139 99.27 99.27 2.42e-93 . . . . 7422 1 31 no PDB 4LBO . "Crystal Structure Of Human Galectin-3 Crd In Complex With A-gm3" . . . . . 88.39 138 99.27 99.27 2.10e-93 . . . . 7422 1 32 no DBJ BAA22164 . "galectin-3 [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 6.09e-94 . . . . 7422 1 33 no DBJ BAD92628 . "LGALS3 protein variant [Homo sapiens]" . . . . . 88.39 258 99.27 99.27 2.22e-93 . . . . 7422 1 34 no DBJ BAG37435 . "unnamed protein product [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 1.16e-93 . . . . 7422 1 35 no DBJ BAI46476 . "lectin, galactoside-binding, soluble, 3 [synthetic construct]" . . . . . 88.39 250 99.27 99.27 6.09e-94 . . . . 7422 1 36 no EMBL CAD61918 . "unnamed protein product [Homo sapiens]" . . . . . 78.06 121 99.17 99.17 2.60e-81 . . . . 7422 1 37 no EMBL CAG33178 . "LGALS3 [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 6.09e-94 . . . . 7422 1 38 no EMBL CAG46894 . "LGALS3 [Homo sapiens]" . . . . . 88.39 250 98.54 98.54 5.32e-93 . . . . 7422 1 39 no GB AAA35607 . "IgE-binding protein [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 1.16e-93 . . . . 7422 1 40 no GB AAA36163 . "laminin-binding protein [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 1.16e-93 . . . . 7422 1 41 no GB AAA88086 . "galactose-specific lectin [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 6.57e-94 . . . . 7422 1 42 no GB AAB26229 . "carbohydrate binding protein 35 [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 6.09e-94 . . . . 7422 1 43 no GB AAB86584 . "galectin 3 [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 6.09e-94 . . . . 7422 1 44 no REF NP_002297 . "galectin-3 isoform 1 [Homo sapiens]" . . . . . 88.39 250 99.27 99.27 6.09e-94 . . . . 7422 1 45 no REF XP_001148424 . "PREDICTED: galectin-3 [Pan troglodytes]" . . . . . 88.39 250 97.81 98.54 1.76e-92 . . . . 7422 1 46 no REF XP_002824813 . "PREDICTED: galectin-3 [Pongo abelii]" . . . . . 88.39 250 99.27 99.27 7.49e-94 . . . . 7422 1 47 no REF XP_003831735 . "PREDICTED: galectin-3 [Pan paniscus]" . . . . . 88.39 250 97.81 98.54 1.40e-92 . . . . 7422 1 48 no REF XP_004055252 . "PREDICTED: galectin-3 isoform 1 [Gorilla gorilla gorilla]" . . . . . 88.39 250 98.54 98.54 9.17e-93 . . . . 7422 1 49 no SP P17931 . "RecName: Full=Galectin-3; Short=Gal-3; AltName: Full=35 kDa lectin; AltName: Full=Carbohydrate-binding protein 35; Short=CBP 35" . . . . . 88.39 250 99.27 99.27 6.09e-94 . . . . 7422 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 113 MET . 7422 1 2 114 LEU . 7422 1 3 115 ILE . 7422 1 4 116 VAL . 7422 1 5 117 PRO . 7422 1 6 118 TYR . 7422 1 7 119 ASN . 7422 1 8 120 LEU . 7422 1 9 121 PRO . 7422 1 10 122 LEU . 7422 1 11 123 PRO . 7422 1 12 124 GLY . 7422 1 13 125 GLY . 7422 1 14 126 VAL . 7422 1 15 127 VAL . 7422 1 16 128 PRO . 7422 1 17 129 ARG . 7422 1 18 130 MET . 7422 1 19 131 LEU . 7422 1 20 132 ILE . 7422 1 21 133 THR . 7422 1 22 134 ILE . 7422 1 23 135 LEU . 7422 1 24 136 GLY . 7422 1 25 137 THR . 7422 1 26 138 VAL . 7422 1 27 139 LYS . 7422 1 28 140 PRO . 7422 1 29 141 ASN . 7422 1 30 142 ALA . 7422 1 31 143 ASN . 7422 1 32 144 ARG . 7422 1 33 145 ILE . 7422 1 34 146 ALA . 7422 1 35 147 LEU . 7422 1 36 148 ASP . 7422 1 37 149 PHE . 7422 1 38 150 GLN . 7422 1 39 151 ARG . 7422 1 40 152 GLY . 7422 1 41 153 ASN . 7422 1 42 154 ASP . 7422 1 43 155 VAL . 7422 1 44 156 ALA . 7422 1 45 157 PHE . 7422 1 46 158 HIS . 7422 1 47 159 PHE . 7422 1 48 160 ASN . 7422 1 49 161 PRO . 7422 1 50 162 ARG . 7422 1 51 163 PHE . 7422 1 52 164 ASN . 7422 1 53 165 GLU . 7422 1 54 166 ARG . 7422 1 55 167 ASN . 7422 1 56 168 ARG . 7422 1 57 169 ARG . 7422 1 58 170 VAL . 7422 1 59 171 ILE . 7422 1 60 172 VAL . 7422 1 61 173 CYS . 7422 1 62 174 ASN . 7422 1 63 175 THR . 7422 1 64 176 LYS . 7422 1 65 177 LEU . 7422 1 66 178 ASP . 7422 1 67 179 ASN . 7422 1 68 180 ASN . 7422 1 69 181 TRP . 7422 1 70 182 GLY . 7422 1 71 183 ARG . 7422 1 72 184 GLU . 7422 1 73 185 GLU . 7422 1 74 186 ARG . 7422 1 75 187 GLN . 7422 1 76 188 SER . 7422 1 77 189 VAL . 7422 1 78 190 PHE . 7422 1 79 191 PRO . 7422 1 80 192 PHE . 7422 1 81 193 GLU . 7422 1 82 194 SER . 7422 1 83 195 GLY . 7422 1 84 196 LYS . 7422 1 85 197 PRO . 7422 1 86 198 PHE . 7422 1 87 199 LYS . 7422 1 88 200 ILE . 7422 1 89 201 GLN . 7422 1 90 202 VAL . 7422 1 91 203 LEU . 7422 1 92 204 VAL . 7422 1 93 205 GLU . 7422 1 94 206 PRO . 7422 1 95 207 ASP . 7422 1 96 208 HIS . 7422 1 97 209 PHE . 7422 1 98 210 LYS . 7422 1 99 211 VAL . 7422 1 100 212 ALA . 7422 1 101 213 VAL . 7422 1 102 214 ASN . 7422 1 103 215 ASP . 7422 1 104 216 ALA . 7422 1 105 217 HIS . 7422 1 106 218 LEU . 7422 1 107 219 LEU . 7422 1 108 220 GLN . 7422 1 109 221 TYR . 7422 1 110 222 ASN . 7422 1 111 223 HIS . 7422 1 112 224 ARG . 7422 1 113 225 VAL . 7422 1 114 226 LYS . 7422 1 115 227 LYS . 7422 1 116 228 LEU . 7422 1 117 229 ASN . 7422 1 118 230 GLU . 7422 1 119 231 ILE . 7422 1 120 232 SER . 7422 1 121 233 LYS . 7422 1 122 234 LEU . 7422 1 123 235 GLY . 7422 1 124 236 ILE . 7422 1 125 237 SER . 7422 1 126 238 GLY . 7422 1 127 239 ASP . 7422 1 128 240 ILE . 7422 1 129 241 ASP . 7422 1 130 242 LEU . 7422 1 131 243 THR . 7422 1 132 244 SER . 7422 1 133 245 ALA . 7422 1 134 246 SER . 7422 1 135 247 TYR . 7422 1 136 248 THR . 7422 1 137 249 MET . 7422 1 138 250 ILE . 7422 1 139 251 TYR . 7422 1 140 252 ILE . 7422 1 141 253 ASP . 7422 1 142 254 THR . 7422 1 143 255 ASN . 7422 1 144 256 ASN . 7422 1 145 257 ASP . 7422 1 146 258 GLY . 7422 1 147 259 TRP . 7422 1 148 260 TYR . 7422 1 149 261 GLU . 7422 1 150 262 GLY . 7422 1 151 263 ASP . 7422 1 152 264 GLU . 7422 1 153 265 LEU . 7422 1 154 266 LEU . 7422 1 155 267 ALA . 7422 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 7422 1 . LEU 2 2 7422 1 . ILE 3 3 7422 1 . VAL 4 4 7422 1 . PRO 5 5 7422 1 . TYR 6 6 7422 1 . ASN 7 7 7422 1 . LEU 8 8 7422 1 . PRO 9 9 7422 1 . LEU 10 10 7422 1 . PRO 11 11 7422 1 . GLY 12 12 7422 1 . GLY 13 13 7422 1 . VAL 14 14 7422 1 . VAL 15 15 7422 1 . PRO 16 16 7422 1 . ARG 17 17 7422 1 . MET 18 18 7422 1 . LEU 19 19 7422 1 . ILE 20 20 7422 1 . THR 21 21 7422 1 . ILE 22 22 7422 1 . LEU 23 23 7422 1 . GLY 24 24 7422 1 . THR 25 25 7422 1 . VAL 26 26 7422 1 . LYS 27 27 7422 1 . PRO 28 28 7422 1 . ASN 29 29 7422 1 . ALA 30 30 7422 1 . ASN 31 31 7422 1 . ARG 32 32 7422 1 . ILE 33 33 7422 1 . ALA 34 34 7422 1 . LEU 35 35 7422 1 . ASP 36 36 7422 1 . PHE 37 37 7422 1 . GLN 38 38 7422 1 . ARG 39 39 7422 1 . GLY 40 40 7422 1 . ASN 41 41 7422 1 . ASP 42 42 7422 1 . VAL 43 43 7422 1 . ALA 44 44 7422 1 . PHE 45 45 7422 1 . HIS 46 46 7422 1 . PHE 47 47 7422 1 . ASN 48 48 7422 1 . PRO 49 49 7422 1 . ARG 50 50 7422 1 . PHE 51 51 7422 1 . ASN 52 52 7422 1 . GLU 53 53 7422 1 . ARG 54 54 7422 1 . ASN 55 55 7422 1 . ARG 56 56 7422 1 . ARG 57 57 7422 1 . VAL 58 58 7422 1 . ILE 59 59 7422 1 . VAL 60 60 7422 1 . CYS 61 61 7422 1 . ASN 62 62 7422 1 . THR 63 63 7422 1 . LYS 64 64 7422 1 . LEU 65 65 7422 1 . ASP 66 66 7422 1 . ASN 67 67 7422 1 . ASN 68 68 7422 1 . TRP 69 69 7422 1 . GLY 70 70 7422 1 . ARG 71 71 7422 1 . GLU 72 72 7422 1 . GLU 73 73 7422 1 . ARG 74 74 7422 1 . GLN 75 75 7422 1 . SER 76 76 7422 1 . VAL 77 77 7422 1 . PHE 78 78 7422 1 . PRO 79 79 7422 1 . PHE 80 80 7422 1 . GLU 81 81 7422 1 . SER 82 82 7422 1 . GLY 83 83 7422 1 . LYS 84 84 7422 1 . PRO 85 85 7422 1 . PHE 86 86 7422 1 . LYS 87 87 7422 1 . ILE 88 88 7422 1 . GLN 89 89 7422 1 . VAL 90 90 7422 1 . LEU 91 91 7422 1 . VAL 92 92 7422 1 . GLU 93 93 7422 1 . PRO 94 94 7422 1 . ASP 95 95 7422 1 . HIS 96 96 7422 1 . PHE 97 97 7422 1 . LYS 98 98 7422 1 . VAL 99 99 7422 1 . ALA 100 100 7422 1 . VAL 101 101 7422 1 . ASN 102 102 7422 1 . ASP 103 103 7422 1 . ALA 104 104 7422 1 . HIS 105 105 7422 1 . LEU 106 106 7422 1 . LEU 107 107 7422 1 . GLN 108 108 7422 1 . TYR 109 109 7422 1 . ASN 110 110 7422 1 . HIS 111 111 7422 1 . ARG 112 112 7422 1 . VAL 113 113 7422 1 . LYS 114 114 7422 1 . LYS 115 115 7422 1 . LEU 116 116 7422 1 . ASN 117 117 7422 1 . GLU 118 118 7422 1 . ILE 119 119 7422 1 . SER 120 120 7422 1 . LYS 121 121 7422 1 . LEU 122 122 7422 1 . GLY 123 123 7422 1 . ILE 124 124 7422 1 . SER 125 125 7422 1 . GLY 126 126 7422 1 . ASP 127 127 7422 1 . ILE 128 128 7422 1 . ASP 129 129 7422 1 . LEU 130 130 7422 1 . THR 131 131 7422 1 . SER 132 132 7422 1 . ALA 133 133 7422 1 . SER 134 134 7422 1 . TYR 135 135 7422 1 . THR 136 136 7422 1 . MET 137 137 7422 1 . ILE 138 138 7422 1 . TYR 139 139 7422 1 . ILE 140 140 7422 1 . ASP 141 141 7422 1 . THR 142 142 7422 1 . ASN 143 143 7422 1 . ASN 144 144 7422 1 . ASP 145 145 7422 1 . GLY 146 146 7422 1 . TRP 147 147 7422 1 . TYR 148 148 7422 1 . GLU 149 149 7422 1 . GLY 150 150 7422 1 . ASP 151 151 7422 1 . GLU 152 152 7422 1 . LEU 153 153 7422 1 . LEU 154 154 7422 1 . ALA 155 155 7422 1 stop_ save_ save_LU _Entity.Sf_category entity _Entity.Sf_framecode LU _Entity.Entry_ID 7422 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name LU _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID LU _Entity.Nonpolymer_comp_label $chem_comp_LU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . LU . 7422 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7422 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Galectin-3-LBT . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7422 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7422 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Galectin-3-LBT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET29-a . . . . . . 7422 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LU _Chem_comp.Entry_ID 7422 _Chem_comp.ID LU _Chem_comp.Provenance . _Chem_comp.Name 'LUTETIUM (III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code LU _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 LU _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 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Lu _Chem_comp.Formula_weight 174.967 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:43:54 2008 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Lu/q+3 InChI InChI 1.01 7422 LU [Lu+3] SMILES ACDLabs 10.04 7422 LU [Lu+3] SMILES CACTVS 3.341 7422 LU [Lu+3] SMILES 'OpenEye OEToolkits' 1.5.0 7422 LU [Lu+3] SMILES_CANONICAL CACTVS 3.341 7422 LU [Lu+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7422 LU 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 lutetium 'SYSTEMATIC NAME' ACDLabs 10.04 7422 LU 'lutetium(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7422 LU 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 LU . LU . . LU . N . 3 . . . . . . . . . . . . . . . . . . . . . 7422 LU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Diamagnetic_sample _Sample.Sf_category sample _Sample.Sf_framecode Diamagnetic_sample _Sample.Entry_ID 7422 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3mM LBT-Galectin-3 in 50mM MES/Nacl buffer,pH=5.4 mixing with 0.3mM Lutetium ion' _Sample.Aggregate_sample_number . _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-3-LBT [U-15N] . . 1 $Galectin-3-LBT . . 0.3 . . mM . . . . 7422 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 7422 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 7422 1 4 'Lutetium chloride' 'natural abundance' . . 2 $LU . . 0.3 . . mM . . . . 7422 1 stop_ save_ ####################### # Sample conditions # ####################### save_Diamagnetic_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Diamagnetic_condition _Sample_condition_list.Entry_ID 7422 _Sample_condition_list.ID 1 _Sample_condition_list.Details '0.3mM LBT-Galectin-3 in 50mM MES/NaCl pH=5.4 mixing with 0.3mM Lutetium chloride' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 7422 1 pH 5.4 . pH 7422 1 pressure 1 . atm 7422 1 temperature 298 . K 7422 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7422 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 7422 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7422 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 7422 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 7422 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7422 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 7422 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 7422 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 7422 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7422 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 7422 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 7422 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 7422 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $Diamagnetic_sample isotropic . . 1 $Diamagnetic_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7422 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7422 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 7422 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7422 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Diamagnetic_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 7422 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 4 4 VAL H H 1 7.928 . . . . . . . 116 VAL H . 7422 1 2 . 1 1 7 7 ASN H H 1 7.84 . . . . . . . 119 ASN H . 7422 1 3 . 1 1 27 27 LYS H H 1 8.306 . . . . . . . 139 LYS H . 7422 1 4 . 1 1 30 30 ALA H H 1 6.919 . . . . . . . 142 ALA H . 7422 1 5 . 1 1 31 31 ASN H H 1 9.593 . . . . . . . 143 ASN H . 7422 1 6 . 1 1 32 32 ARG H H 1 8.6 . . . . . . . 144 ARG H . 7422 1 7 . 1 1 33 33 ILE H H 1 8.195 . . . . . . . 145 ILE H . 7422 1 8 . 1 1 39 39 ARG H H 1 8.174 . . . . . . . 151 ARG H . 7422 1 9 . 1 1 42 42 ASP H H 1 8.485 . . . . . . . 154 ASP H . 7422 1 10 . 1 1 45 45 PHE H H 1 7.666 . . . . . . . 157 PHE H . 7422 1 11 . 1 1 51 51 PHE H H 1 8.163 . . . . . . . 163 PHE H . 7422 1 12 . 1 1 52 52 ASN H H 1 8.726 . . . . . . . 164 ASN H . 7422 1 13 . 1 1 54 54 ARG H H 1 7.412 . . . . . . . 166 ARG H . 7422 1 14 . 1 1 55 55 ASN H H 1 8.079 . . . . . . . 167 ASN H . 7422 1 15 . 1 1 60 60 VAL H H 1 7.355 . . . . . . . 172 VAL H . 7422 1 16 . 1 1 63 63 THR H H 1 10.072 . . . . . . . 175 THR H . 7422 1 17 . 1 1 64 64 LYS H H 1 9.089 . . . . . . . 176 LYS H . 7422 1 18 . 1 1 65 65 LEU H H 1 7.948 . . . . . . . 177 LEU H . 7422 1 19 . 1 1 67 67 ASN H H 1 9.184 . . . . . . . 179 ASN H . 7422 1 20 . 1 1 68 68 ASN H H 1 7.805 . . . . . . . 180 ASN H . 7422 1 21 . 1 1 70 70 GLY H H 1 8.25 . . . . . . . 182 GLY H . 7422 1 22 . 1 1 73 73 GLU H H 1 9.181 . . . . . . . 185 GLU H . 7422 1 23 . 1 1 75 75 GLN H H 1 8.835 . . . . . . . 187 GLN H . 7422 1 24 . 1 1 77 77 VAL H H 1 7.893 . . . . . . . 189 VAL H . 7422 1 25 . 1 1 115 115 LYS H H 1 7.112 . . . . . . . 227 LYS H . 7422 1 26 . 1 1 117 117 ASN H H 1 8.429 . . . . . . . 229 ASN H . 7422 1 27 . 1 1 118 118 GLU H H 1 7.442 . . . . . . . 230 GLU H . 7422 1 28 . 1 1 120 120 SER H H 1 7.703 . . . . . . . 232 SER H . 7422 1 29 . 1 1 121 121 LYS H H 1 7.891 . . . . . . . 233 LYS H . 7422 1 30 . 1 1 123 123 GLY H H 1 9.274 . . . . . . . 235 GLY H . 7422 1 31 . 1 1 126 126 GLY H H 1 8.866 . . . . . . . 238 GLY H . 7422 1 32 . 1 1 128 128 ILE H H 1 7.902 . . . . . . . 240 ILE H . 7422 1 33 . 1 1 129 129 ASP H H 1 8.934 . . . . . . . 241 ASP H . 7422 1 34 . 1 1 131 131 THR H H 1 9.095 . . . . . . . 243 THR H . 7422 1 stop_ save_