data_27261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Isoleucine d1 methyl assignments for human adenosine receptor A2A with antagonist ZM241385 ; _BMRB_accession_number 27261 _BMRB_flat_file_name bmr27261.str _Entry_type original _Submission_date 2017-09-21 _Accession_date 2017-09-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Isoleucine d1 methyl assignments for human adenosine receptor A2A in DDM micelles with antagonist ZM241385' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dikiy Igor . . 2 Clark Lindsay D. . 3 Rosenbaum Daniel M. . 4 Gardner Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 5 "13C chemical shifts" 5 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-10 update BMRB 'update entry citation' 2017-09-28 original author 'original release' stop_ _Original_release_date 2017-09-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ligand modulation of sidechain dynamics in a wild-type human GPCR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28984574 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clark Lindsay D. . 2 Dikiy Igor . . 3 Chapman Karen . . 4 Rodstrom Karin E. . 5 Aramini James . . 6 LeVine Michael V. . 7 Khelashvili George D. . 8 Rasmussen Soren G. . 9 Gardner Kevin H. . 10 Rosenbaum Daniel M. . stop_ _Journal_abbreviation Elife _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e28505 _Page_last e28505 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name A2A_ZM _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label A2A $A2A ZM $entity_ZMA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_A2A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A2A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 349 _Mol_residue_sequence ; GTWSHPQFEKPIMGSSVYIT VELAIAVLAILGNVLVCWAV WLNSNLQNVTNYFVVSLAAA DIAVGVLAIPFAITISTGFC AACHGCLFIACFVLVLTQSS IFSLLAIAIDRYIAIRIPLR YNGLVTGTRAKGIIAICWVL SFAIGLTPMLGWNNCGQPKE GKQHSQGCGEGQVACLFEDV VPMNYMVYFNFFACVLVPLL LMLGVYLRIFLAARRQLKQM ESQPLPGERARSTLQKEVHA AKSLAIIVGLFALCWLPLHI INCFTFFCPDCSHAPLWLMY LAIVLSHTNSVVNPFIYAYR IREFRQTFRKIIRSHVLRQQ EPFKAHHHHHHHHHHGSEDQ VDPRLIDGK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 THR 3 3 TRP 4 4 SER 5 5 HIS 6 6 PRO 7 7 GLN 8 8 PHE 9 9 GLU 10 10 LYS 11 11 PRO 12 12 ILE 13 13 MET 14 14 GLY 15 15 SER 16 16 SER 17 17 VAL 18 18 TYR 19 19 ILE 20 20 THR 21 21 VAL 22 22 GLU 23 23 LEU 24 24 ALA 25 25 ILE 26 26 ALA 27 27 VAL 28 28 LEU 29 29 ALA 30 30 ILE 31 31 LEU 32 32 GLY 33 33 ASN 34 34 VAL 35 35 LEU 36 36 VAL 37 37 CYS 38 38 TRP 39 39 ALA 40 40 VAL 41 41 TRP 42 42 LEU 43 43 ASN 44 44 SER 45 45 ASN 46 46 LEU 47 47 GLN 48 48 ASN 49 49 VAL 50 50 THR 51 51 ASN 52 52 TYR 53 53 PHE 54 54 VAL 55 55 VAL 56 56 SER 57 57 LEU 58 58 ALA 59 59 ALA 60 60 ALA 61 61 ASP 62 62 ILE 63 63 ALA 64 64 VAL 65 65 GLY 66 66 VAL 67 67 LEU 68 68 ALA 69 69 ILE 70 70 PRO 71 71 PHE 72 72 ALA 73 73 ILE 74 74 THR 75 75 ILE 76 76 SER 77 77 THR 78 78 GLY 79 79 PHE 80 80 CYS 81 81 ALA 82 82 ALA 83 83 CYS 84 84 HIS 85 85 GLY 86 86 CYS 87 87 LEU 88 88 PHE 89 89 ILE 90 90 ALA 91 91 CYS 92 92 PHE 93 93 VAL 94 94 LEU 95 95 VAL 96 96 LEU 97 97 THR 98 98 GLN 99 99 SER 100 100 SER 101 101 ILE 102 102 PHE 103 103 SER 104 104 LEU 105 105 LEU 106 106 ALA 107 107 ILE 108 108 ALA 109 109 ILE 110 110 ASP 111 111 ARG 112 112 TYR 113 113 ILE 114 114 ALA 115 115 ILE 116 116 ARG 117 117 ILE 118 118 PRO 119 119 LEU 120 120 ARG 121 121 TYR 122 122 ASN 123 123 GLY 124 124 LEU 125 125 VAL 126 126 THR 127 127 GLY 128 128 THR 129 129 ARG 130 130 ALA 131 131 LYS 132 132 GLY 133 133 ILE 134 134 ILE 135 135 ALA 136 136 ILE 137 137 CYS 138 138 TRP 139 139 VAL 140 140 LEU 141 141 SER 142 142 PHE 143 143 ALA 144 144 ILE 145 145 GLY 146 146 LEU 147 147 THR 148 148 PRO 149 149 MET 150 150 LEU 151 151 GLY 152 152 TRP 153 153 ASN 154 154 ASN 155 155 CYS 156 156 GLY 157 157 GLN 158 158 PRO 159 159 LYS 160 160 GLU 161 161 GLY 162 162 LYS 163 163 GLN 164 164 HIS 165 165 SER 166 166 GLN 167 167 GLY 168 168 CYS 169 169 GLY 170 170 GLU 171 171 GLY 172 172 GLN 173 173 VAL 174 174 ALA 175 175 CYS 176 176 LEU 177 177 PHE 178 178 GLU 179 179 ASP 180 180 VAL 181 181 VAL 182 182 PRO 183 183 MET 184 184 ASN 185 185 TYR 186 186 MET 187 187 VAL 188 188 TYR 189 189 PHE 190 190 ASN 191 191 PHE 192 192 PHE 193 193 ALA 194 194 CYS 195 195 VAL 196 196 LEU 197 197 VAL 198 198 PRO 199 199 LEU 200 200 LEU 201 201 LEU 202 202 MET 203 203 LEU 204 204 GLY 205 205 VAL 206 206 TYR 207 207 LEU 208 208 ARG 209 209 ILE 210 210 PHE 211 211 LEU 212 212 ALA 213 213 ALA 214 214 ARG 215 215 ARG 216 216 GLN 217 217 LEU 218 218 LYS 219 219 GLN 220 220 MET 221 221 GLU 222 222 SER 223 223 GLN 224 224 PRO 225 225 LEU 226 226 PRO 227 227 GLY 228 228 GLU 229 229 ARG 230 230 ALA 231 231 ARG 232 232 SER 233 233 THR 234 234 LEU 235 235 GLN 236 236 LYS 237 237 GLU 238 238 VAL 239 239 HIS 240 240 ALA 241 241 ALA 242 242 LYS 243 243 SER 244 244 LEU 245 245 ALA 246 246 ILE 247 247 ILE 248 248 VAL 249 249 GLY 250 250 LEU 251 251 PHE 252 252 ALA 253 253 LEU 254 254 CYS 255 255 TRP 256 256 LEU 257 257 PRO 258 258 LEU 259 259 HIS 260 260 ILE 261 261 ILE 262 262 ASN 263 263 CYS 264 264 PHE 265 265 THR 266 266 PHE 267 267 PHE 268 268 CYS 269 269 PRO 270 270 ASP 271 271 CYS 272 272 SER 273 273 HIS 274 274 ALA 275 275 PRO 276 276 LEU 277 277 TRP 278 278 LEU 279 279 MET 280 280 TYR 281 281 LEU 282 282 ALA 283 283 ILE 284 284 VAL 285 285 LEU 286 286 SER 287 287 HIS 288 288 THR 289 289 ASN 290 290 SER 291 291 VAL 292 292 VAL 293 293 ASN 294 294 PRO 295 295 PHE 296 296 ILE 297 297 TYR 298 298 ALA 299 299 TYR 300 300 ARG 301 301 ILE 302 302 ARG 303 303 GLU 304 304 PHE 305 305 ARG 306 306 GLN 307 307 THR 308 308 PHE 309 309 ARG 310 310 LYS 311 311 ILE 312 312 ILE 313 313 ARG 314 314 SER 315 315 HIS 316 316 VAL 317 317 LEU 318 318 ARG 319 319 GLN 320 320 GLN 321 321 GLU 322 322 PRO 323 323 PHE 324 324 LYS 325 325 ALA 326 326 HIS 327 327 HIS 328 328 HIS 329 329 HIS 330 330 HIS 331 331 HIS 332 332 HIS 333 333 HIS 334 334 HIS 335 335 HIS 336 336 GLY 337 337 SER 338 338 GLU 339 339 ASP 340 340 GLN 341 341 VAL 342 342 ASP 343 343 PRO 344 344 ARG 345 345 LEU 346 346 ILE 347 347 ASP 348 348 GLY 349 349 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P29274 ADORA2A . . . . . stop_ save_ ############# # Ligands # ############# save_ZMA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol _BMRB_code ZMA _PDB_code ZMA _Molecular_mass 337.336 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 0 . ? C11 C11 C . 0 . ? N12 N12 N . 0 . ? N13 N13 N . 0 . ? C14 C14 C . 0 . ? N15 N15 N . 0 . ? N16 N16 N . 0 . ? N17 N17 N . 0 . ? C18 C18 C . 0 . ? N19 N19 N . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? O25 O25 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HO4 HO4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? HN10 HN10 H . 0 . ? HN15 HN15 H . 0 . ? HN1A HN1A H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C7 C1 ? ? SING C1 C2 ? ? SING C1 H1 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C5 C3 ? ? SING C3 O4 ? ? SING O4 HO4 ? ? DOUB C6 C5 ? ? SING C5 H5 ? ? SING C7 C6 ? ? SING C6 H6 ? ? SING C8 C7 ? ? SING C9 C8 ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING N10 C9 ? ? SING C9 H9 ? ? SING C9 H9A ? ? SING C11 N10 ? ? SING N10 HN10 ? ? DOUB N12 C11 ? ? SING C11 N13 ? ? SING C18 N12 ? ? DOUB C14 N13 ? ? SING N16 C14 ? ? SING C14 N15 ? ? SING N15 HN15 ? ? SING N15 HN1A ? ? SING N17 N16 ? ? SING C18 N16 ? ? DOUB C20 N17 ? ? DOUB N19 C18 ? ? SING C20 N19 ? ? SING C21 C20 ? ? DOUB C22 C21 ? ? SING O25 C21 ? ? SING C23 C22 ? ? SING C22 H22 ? ? DOUB C23 C24 ? ? SING C23 H23 ? ? SING C24 O25 ? ? SING C24 H24 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $A2A Human 9606 Eukaryota Metazoa Homo sapiens ADORA2A stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $A2A 'recombinant technology' . Pichia pastoris . pPICZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A2A 100 uM [U-2H],[d1-methyl-13C,1H-Ile] $entity_ZMA 100 uM 'natural abundance' DDM 0.5 % [acyl-chain-2H] HEPES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 9 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5pl5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'AVANCE III with TCN cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.4 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.25144953 water H 1 'methyl protons' ppm 4.725 internal direct . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-13C HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name A2A _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 101 101 ILE HD1 H 0.6818 0.02 1 2 101 101 ILE CD1 C 13.6822 0.2 1 3 247 247 ILE HD1 H 0.7204 0.02 1 4 247 247 ILE CD1 C 10.1854 0.2 1 5 283 283 ILE HD1 H 0.5142 0.02 1 6 283 283 ILE CD1 C 14.1057 0.2 1 7 301 301 ILE HD1 H 1.1230 0.02 1 8 301 301 ILE CD1 C 12.6082 0.2 1 9 346 346 ILE HD1 H 0.8197 0.02 1 10 346 346 ILE CD1 C 12.7000 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-13C HMQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HD 2 C CD stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 27261 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format . >> _Spectral_peak_list.Text_data . >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HD . . 10683.761 Hz . . . . . . 27261 1 >> 2 . . C 13 CD . . 4424.779 Hz . . . . . . 27261 1 >> >> stop_ >> >> loop_ >> _Peak_general_char.Peak_ID >> _Peak_general_char.Intensity_val >> _Peak_general_char.Intensity_val_err >> _Peak_general_char.Measurement_method >> _Peak_general_char.Entry_ID >> _Peak_general_char.Spectral_peak_list_ID >> >> 0 0.6723 0.0 height 27261 1 >> 0 0.0 0.0 volume 27261 1 >> 1 1.1036 0.0 height 27261 1 >> 1 0.0 0.0 volume 27261 1 >> 2 1.4378 0.0 height 27261 1 >> 2 0.0 0.0 volume 27261 1 >> 3 0.9812 0.0 height 27261 1 >> 3 0.0 0.0 volume 27261 1 >> 4 0.6868 0.0 height 27261 1 >> 4 0.0 0.0 volume 27261 1 >> 5 0.7505 0.0 height 27261 1 >> 5 0.0 0.0 volume 27261 1 >> 6 1.795 0.0 height 27261 1 >> 6 0.0 0.0 volume 27261 1 >> 7 0.4957 0.0 height 27261 1 >> 7 0.0 0.0 volume 27261 1 >> 8 1.4627 0.0 height 27261 1 >> 8 0.0 0.0 volume 27261 1 >> 9 1.0389 0.0 height 27261 1 >> 9 0.0 0.0 volume 27261 1 >> 10 6.1098 0.0 height 27261 1 >> 10 0.0 0.0 volume 27261 1 >> 11 0.9686 0.0 height 27261 1 >> 11 0.0 0.0 volume 27261 1 >> 12 1.5478 0.0 height 27261 1 >> 12 0.0 0.0 volume 27261 1 >> 13 1.0375 0.0 height 27261 1 >> 13 0.0 0.0 volume 27261 1 >> 14 0.9234 0.0 height 27261 1 >> 14 0.0 0.0 volume 27261 1 >> 15 6.1098 0.0 height 27261 1 >> 15 0.0 0.0 volume 27261 1 >> 16 6.1098 0.0 height 27261 1 >> 16 0.0 0.0 volume 27261 1 >> 17 1.795 0.0 height 27261 1 >> 17 0.0 0.0 volume 27261 1 >> 18 6.1098 0.0 height 27261 1 >> 18 0.0 0.0 volume 27261 1 >> 19 1.4378 0.0 height 27261 1 >> 19 0.0 0.0 volume 27261 1 >> 20 1.1036 0.0 height 27261 1 >> 20 0.0 0.0 volume 27261 1 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 0 1 0.81683 . 24.053532 . . . . . . . . . . 0 27261 1 >> 0 2 15.61815 . 87.531136 . . . . . . . . . . 0 27261 1 >> 1 1 1.02327 . 33.239643 . . . . . . . . . . 0 27261 1 >> 1 2 14.5251 . 109.21471 . . . . . . . . . . 0 27261 1 >> 2 1 0.86451 . 49.595406 . . . . . . . . . . 0 27261 1 >> 2 2 14.17354 . 47.987183 . . . . . . . . . . 0 27261 1 >> 3 1 0.68143 . 18.78032 . . . . . . . . . . 0 27261 1 >> 3 2 14.33352 . 127.92826 . . . . . . . . . . 0 27261 1 >> 4 1 0.59095 . 22.22111 . . . . . . . . . . 0 27261 1 >> 4 2 14.12097 . 109.69562 . . . . . . . . . . 0 27261 1 >> 5 1 0.5142 . 20.852797 . . . . . . . . . . 0 27261 1 >> 5 2 14.10568 . 119.617836 . . . . . . . . . . 0 27261 1 >> 6 1 0.77296 . 54.43652 . . . . . . . . . . 0 27261 1 >> 6 2 13.89624 . 178.7426 . . . . . . . . . . 0 27261 1 >> 7 1 0.3882 . 27.590347 . . . . . . . . . . 0 27261 1 >> 7 2 13.85063 . 115.062195 . . . . . . . . . . 0 27261 1 >> 8 1 0.92282 . 22.381147 . . . . . . . . . . 0 27261 1 >> 8 2 13.62203 . 145.39626 . . . . . . . . . . 0 27261 1 >> 9 1 0.68178 . 36.61642 . . . . . . . . . . 0 27261 1 >> 9 2 13.68224 . 169.38582 . . . . . . . . . . 0 27261 1 >> 10 1 0.81965923 . 35.52817 . . . . . . . . . . 0 27261 1 >> 10 2 12.699996 . 116.64781 . . . . . . . . . . 0 27261 1 >> 11 1 1.12301 . 27.91042 . . . . . . . . . . 0 27261 1 >> 11 2 12.60821 . 73.16395 . . . . . . . . . . 0 27261 1 >> 12 1 0.66948 . 31.063143 . . . . . . . . . . 0 27261 1 >> 12 2 12.51665 . 115.977745 . . . . . . . . . . 0 27261 1 >> 13 1 0.49347 . 26.358063 . . . . . . . . . . 0 27261 1 >> 13 2 12.12016 . 73.95274 . . . . . . . . . . 0 27261 1 >> 14 1 0.72041 . 30.743069 . . . . . . . . . . 0 27261 1 >> 14 2 10.18539 . 108.96116 . . . . . . . . . . 0 27261 1 >> 15 1 0.86993 . 35.52817 . . . . . . . . . . 0 27261 1 >> 15 2 13.03099 . 116.64781 . . . . . . . . . . 0 27261 1 >> 16 1 0.77114 . 35.52817 . . . . . . . . . . 0 27261 1 >> 16 2 12.77503 . 116.64781 . . . . . . . . . . 0 27261 1 >> 17 1 0.79575 . 54.43652 . . . . . . . . . . 0 27261 1 >> 17 2 14.2034 . 64.060715 . . . . . . . . . . 0 27261 1 >> 18 1 0.83827 . 35.52817 . . . . . . . . . . 0 27261 1 >> 18 2 13.39958 . 116.64781 . . . . . . . . . . 0 27261 1 >> 19 1 0.87988 . 49.595406 . . . . . . . . . . 0 27261 1 >> 19 2 14.38295 . 47.987183 . . . . . . . . . . 0 27261 1 >> 20 1 1.03465 . 33.239643 . . . . . . . . . . 0 27261 1 >> 20 2 14.40783 . 109.21471 . . . . . . . . . . 0 27261 1 >> >> stop_ >> >> loop_ >> _Assigned_peak_chem_shift.Peak_ID >> _Assigned_peak_chem_shift.Spectral_dim_ID >> _Assigned_peak_chem_shift.Set_ID >> _Assigned_peak_chem_shift.Magnetization_linkage_ID >> _Assigned_peak_chem_shift.Assembly_atom_ID >> _Assigned_peak_chem_shift.Val >> _Assigned_peak_chem_shift.Contribution_fractional_val >> _Assigned_peak_chem_shift.Figure_of_merit >> _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID >> _Assigned_peak_chem_shift.Atom_chem_shift_ID >> _Assigned_peak_chem_shift.Entity_assembly_ID >> _Assigned_peak_chem_shift.Entity_ID >> _Assigned_peak_chem_shift.Comp_index_ID >> _Assigned_peak_chem_shift.Comp_ID >> _Assigned_peak_chem_shift.Atom_ID >> _Assigned_peak_chem_shift.Ambiguity_code >> _Assigned_peak_chem_shift.Ambiguity_set_ID >> _Assigned_peak_chem_shift.Auth_atom_peak_num >> _Assigned_peak_chem_shift.Auth_entity_ID >> _Assigned_peak_chem_shift.Auth_seq_ID >> _Assigned_peak_chem_shift.Auth_comp_ID >> _Assigned_peak_chem_shift.Auth_atom_ID >> _Assigned_peak_chem_shift.Auth_ambiguity_code >> _Assigned_peak_chem_shift.Auth_ambiguity_set_ID >> _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID >> _Assigned_peak_chem_shift.Resonance_ID >> _Assigned_peak_chem_shift.Details >> _Assigned_peak_chem_shift.Entry_ID >> _Assigned_peak_chem_shift.Spectral_peak_list_ID >> >> 0 1 . . . 0.81683 . . . . . . . . . . . . . . . . . . . 0 . 27261 1 >> 0 2 . . . 15.61815 . . . . . . . . . . . . . . . . . . . 1 . 27261 1 >> 1 1 . . . 1.02327 . . . . . . . . . . . . . . . . . . . 2 . 27261 1 >> 1 2 . . . 14.5251 . . . . . . . . . . . . . . . . . . . 3 . 27261 1 >> 2 1 . . . 0.86451 . . . . . . . . . . . . . . . . . . . 4 . 27261 1 >> 2 2 . . . 14.17354 . . . . . . . . . . . . . . . . . . . 5 . 27261 1 >> 3 1 . . . 0.68143 . . . . . . . . . . . . . . . . . . . 6 . 27261 1 >> 3 2 . . . 14.33352 . . . . . . . . . . . . . . . . . . . 7 . 27261 1 >> 4 1 . . . 0.59095 . . . . . . . . . . . . . . . . . . . 8 . 27261 1 >> 4 2 . . . 14.12097 . . . . . . . . . . . . . . . . . . . 9 . 27261 1 >> 5 1 . . . 0.5142 . . . . . . . . . . . . . . . . . . . 10 . 27261 1 >> 5 2 . . . 14.10568 . . . . . . . . . . . . . . . . . . . 11 . 27261 1 >> 6 1 . . . 0.77296 . . . . . . . . . . . . . . . . . . . 12 . 27261 1 >> 6 2 . . . 13.89624 . . . . . . . . . . . . . . . . . . . 13 . 27261 1 >> 7 1 . . . 0.3882 . . . . . . . . . . . . . . . . . . . 14 . 27261 1 >> 7 2 . . . 13.85063 . . . . . . . . . . . . . . . . . . . 15 . 27261 1 >> 8 1 . . . 0.92282 . . . . . . . . . . . . . . . . . . . 16 . 27261 1 >> 8 2 . . . 13.62203 . . . . . . . . . . . . . . . . . . . 17 . 27261 1 >> 9 1 . . . 0.68178 . . . . . . . . . . . . . . . . . . . 18 . 27261 1 >> 9 2 . . . 13.68224 . . . . . . . . . . . . . . . . . . . 19 . 27261 1 >> 10 1 . . . 0.81965923 . . . . . . . . . . . . . . . . . . . 20 . 27261 1 >> 10 2 . . . 12.699996 . . . . . . . . . . . . . . . . . . . 21 . 27261 1 >> 11 1 . . . 1.12301 . . . . . . . . . . . . . . . . . . . 22 . 27261 1 >> 11 2 . . . 12.60821 . . . . . . . . . . . . . . . . . . . 23 . 27261 1 >> 12 1 . . . 0.66948 . . . . . . . . . . . . . . . . . . . 24 . 27261 1 >> 12 2 . . . 12.51665 . . . . . . . . . . . . . . . . . . . 25 . 27261 1 >> 13 1 . . . 0.49347 . . . . . . . . . . . . . . . . . . . 26 . 27261 1 >> 13 2 . . . 12.12016 . . . . . . . . . . . . . . . . . . . 27 . 27261 1 >> 14 1 . . . 0.72041 . . . . . . . . . . . . . . . . . . . 28 . 27261 1 >> 14 2 . . . 10.18539 . . . . . . . . . . . . . . . . . . . 29 . 27261 1 >> 15 1 . . . 0.86993 . . . . . . . . . . . . . . . . . . . 30 . 27261 1 >> 15 2 . . . 13.03099 . . . . . . . . . . . . . . . . . . . 31 . 27261 1 >> 16 1 . . . 0.77114 . . . . . . . . . . . . . . . . . . . 32 . 27261 1 >> 16 2 . . . 12.77503 . . . . . . . . . . . . . . . . . . . 33 . 27261 1 >> 17 1 . . . 0.79575 . . . . . . . . . . . . . . . . . . . 34 . 27261 1 >> 17 2 . . . 14.2034 . . . . . . . . . . . . . . . . . . . 35 . 27261 1 >> 18 1 . . . 0.83827 . . . . . . . . . . . . . . . . . . . 36 . 27261 1 >> 18 2 . . . 13.39958 . . . . . . . . . . . . . . . . . . . 37 . 27261 1 >> 19 1 . . . 0.87988 . . . . . . . . . . . . . . . . . . . 38 . 27261 1 >> 19 2 . . . 14.38295 . . . . . . . . . . . . . . . . . . . 39 . 27261 1 >> 20 1 . . . 1.03465 . . . . . . . . . . . . . . . . . . . 40 . 27261 1 >> 20 2 . . . 14.40783 . . . . . . . . . . . . . . . . . . . 41 . 27261 1 >> >> stop_ >> >>save_ >> ; save_