data_51923
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 51923
_Entry.Title
;
Order parameters of Ile d-, Leu d-, and Val g-methyl groups, and assignment of Ile d-methyl groups of tamsulosin-bound a1B-AR-B1D1 at 320K
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2023-04-18
_Entry.Accession_date 2023-04-18
_Entry.Last_release_date 2023-04-18
_Entry.Original_release_date 2023-04-18
_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 Christian Baumann . . . 0000-0001-5419-9631 51923
2 Wan-Chin Chiang . . . 0009-0008-2799-9631 51923
3 Renato Valsecchi . . . 0009-0006-6044-924X 51923
4 Simon Jurt . . . 0000-0002-6016-8505 51923
5 Mattia Deluigi . . . 0000-0001-9132-2774 51923
6 Matthias Schuster . . . 0000-0002-3008-3957 51923
7 Andreas Pluckthun . . . 0000-0003-4191-5306 51923
8 Oliver Zerbe . . . 0000-0003-0475-438X 51923
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 . 'Department of Chemistry; UZH' . 51923
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 3 51923
order_parameters 3 51923
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 25 51923
'1H chemical shifts' 75 51923
'order parameters' 22 51923
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 . . 2023-11-06 2023-04-18 update BMRB 'update entry citation' 51923
1 . . 2023-10-13 2023-04-18 original author 'original release' 51923
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 51922
;
Order parameters of Ile d-, Leu d-, and Val g-methyl groups, and assignment of Ile d-methyl groups of prazosin-bound a1B-AR-B1D1 at 320K
;
51923
BMRB 51924
;
Order parameters of Ile d-, Leu d-, and Val g-methyl groups, and assignment of Ile d-methyl groups of r-TIA-bound a1B-AR-B1D1 at 320K
;
51923
BMRB 51925 'Assignment of Ile d-methyl groups of prazosin-bound a1B-AR-B1D1 at 298K' 51923
BMRB 51926 'Assignment of Ile d-methyl groups of apo a1B-AR-B1D1 at 298K' 51923
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 51923
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 37805830
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Side-Chain Dynamics of the a1B -Adrenergic Receptor determined by NMR via Methyl Relaxation
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Protein Sci.'
_Citation.Journal_name_full 'Protein science : a publication of the Protein Society'
_Citation.Journal_volume 32
_Citation.Journal_issue 11
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1469-896X
_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 e4801
_Citation.Page_last e4801
_Citation.Year 2023
_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 Christian Baumann C. . . . 51923 1
2 Wan-Chin Chiang W. C. . . 51923 1
3 Renato Valsecchi R. . . . 51923 1
4 Simon Jurt S. . . . 51923 1
5 Mattia Deluigi M. . . . 51923 1
6 Matthias Schuster M. . . . 51923 1
7 'Karl Johan' Rosengren K. J. . . 51923 1
8 Andreas Pluckthun A. . . . 51923 1
9 Oliver Zerbe O. . . . 51923 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'sidechain dynamics GPCR methyl groups' 51923 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 51923
_Assembly.ID 1
_Assembly.Name 'a1B-adrenergic receptor B1D1'
_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 no
_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 a1B-AR-B1D1 1 $entity_1 . . yes native yes no . . . 51923 1
2 tamsulosin 2 $entity_2 . . no native yes no . . . 51923 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_asym_ID_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 88 88 SG . 1 . 1 CYS 165 165 SG . . . 118 CYS SG . . . 195 CYS SG 51923 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'G protein-coupled receptor, signalling protein' 51923 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 51923
_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
;
GPGSSTLPQLDITRAISVGL
VLGAFILFAIVGNILVILSV
ACNRHLRTPTNYFIVNLAMA
DLLLCFTVLPFSAALEVLGY
WVLGRTFCDIWAAMDVLCCT
ASILSLCAISIDRYIGVRYY
LQYPTLVTRRKAILALLCVW
VLSTVISIGPLLVWKEPAPN
YDKVCGVTEEPFYALFSSLG
SFYIPLAVILVMYCRVYIVA
KRTTKNLEAKFSREKKAAKM
LGIVVGMFILCWLPFFIALP
LGSLFSTLKPPDAVFKVLLW
LGYFNSCLNPIIYLCFSKEF
KRAFVRILGCQCRGTRELEV
LFQ
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states yes
_Entity.Ambiguous_chem_comp_sites yes
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 303
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'free and disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation 'With respect to wt a1B-AR: S95C, I116T, V124M, S150Y, S168C, G183V, D191Y, E194V, T295M, V333L, F334L, P349L, S351F.'
_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_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
'G protein-coupled receptor, signalling protein' 51923 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 31 GLY . 51923 1
2 32 PRO . 51923 1
3 33 GLY . 51923 1
4 34 SER . 51923 1
5 35 SER . 51923 1
6 36 THR . 51923 1
7 37 LEU . 51923 1
8 38 PRO . 51923 1
9 39 GLN . 51923 1
10 40 LEU . 51923 1
11 41 ASP . 51923 1
12 42 ILE . 51923 1
13 43 THR . 51923 1
14 44 ARG . 51923 1
15 45 ALA . 51923 1
16 46 ILE . 51923 1
17 47 SER . 51923 1
18 48 VAL . 51923 1
19 49 GLY . 51923 1
20 50 LEU . 51923 1
21 51 VAL . 51923 1
22 52 LEU . 51923 1
23 53 GLY . 51923 1
24 54 ALA . 51923 1
25 55 PHE . 51923 1
26 56 ILE . 51923 1
27 57 LEU . 51923 1
28 58 PHE . 51923 1
29 59 ALA . 51923 1
30 60 ILE . 51923 1
31 61 VAL . 51923 1
32 62 GLY . 51923 1
33 63 ASN . 51923 1
34 64 ILE . 51923 1
35 65 LEU . 51923 1
36 66 VAL . 51923 1
37 67 ILE . 51923 1
38 68 LEU . 51923 1
39 69 SER . 51923 1
40 70 VAL . 51923 1
41 71 ALA . 51923 1
42 72 CYS . 51923 1
43 73 ASN . 51923 1
44 74 ARG . 51923 1
45 75 HIS . 51923 1
46 76 LEU . 51923 1
47 77 ARG . 51923 1
48 78 THR . 51923 1
49 79 PRO . 51923 1
50 80 THR . 51923 1
51 81 ASN . 51923 1
52 82 TYR . 51923 1
53 83 PHE . 51923 1
54 84 ILE . 51923 1
55 85 VAL . 51923 1
56 86 ASN . 51923 1
57 87 LEU . 51923 1
58 88 ALA . 51923 1
59 89 MET . 51923 1
60 90 ALA . 51923 1
61 91 ASP . 51923 1
62 92 LEU . 51923 1
63 93 LEU . 51923 1
64 94 LEU . 51923 1
65 95 CYS . 51923 1
66 96 PHE . 51923 1
67 97 THR . 51923 1
68 98 VAL . 51923 1
69 99 LEU . 51923 1
70 100 PRO . 51923 1
71 101 PHE . 51923 1
72 102 SER . 51923 1
73 103 ALA . 51923 1
74 104 ALA . 51923 1
75 105 LEU . 51923 1
76 106 GLU . 51923 1
77 107 VAL . 51923 1
78 108 LEU . 51923 1
79 109 GLY . 51923 1
80 110 TYR . 51923 1
81 111 TRP . 51923 1
82 112 VAL . 51923 1
83 113 LEU . 51923 1
84 114 GLY . 51923 1
85 115 ARG . 51923 1
86 116 THR . 51923 1
87 117 PHE . 51923 1
88 118 CYS . 51923 1
89 119 ASP . 51923 1
90 120 ILE . 51923 1
91 121 TRP . 51923 1
92 122 ALA . 51923 1
93 123 ALA . 51923 1
94 124 MET . 51923 1
95 125 ASP . 51923 1
96 126 VAL . 51923 1
97 127 LEU . 51923 1
98 128 CYS . 51923 1
99 129 CYS . 51923 1
100 130 THR . 51923 1
101 131 ALA . 51923 1
102 132 SER . 51923 1
103 133 ILE . 51923 1
104 134 LEU . 51923 1
105 135 SER . 51923 1
106 136 LEU . 51923 1
107 137 CYS . 51923 1
108 138 ALA . 51923 1
109 139 ILE . 51923 1
110 140 SER . 51923 1
111 141 ILE . 51923 1
112 142 ASP . 51923 1
113 143 ARG . 51923 1
114 144 TYR . 51923 1
115 145 ILE . 51923 1
116 146 GLY . 51923 1
117 147 VAL . 51923 1
118 148 ARG . 51923 1
119 149 TYR . 51923 1
120 150 TYR . 51923 1
121 151 LEU . 51923 1
122 152 GLN . 51923 1
123 153 TYR . 51923 1
124 154 PRO . 51923 1
125 155 THR . 51923 1
126 156 LEU . 51923 1
127 157 VAL . 51923 1
128 158 THR . 51923 1
129 159 ARG . 51923 1
130 160 ARG . 51923 1
131 161 LYS . 51923 1
132 162 ALA . 51923 1
133 163 ILE . 51923 1
134 164 LEU . 51923 1
135 165 ALA . 51923 1
136 166 LEU . 51923 1
137 167 LEU . 51923 1
138 168 CYS . 51923 1
139 169 VAL . 51923 1
140 170 TRP . 51923 1
141 171 VAL . 51923 1
142 172 LEU . 51923 1
143 173 SER . 51923 1
144 174 THR . 51923 1
145 175 VAL . 51923 1
146 176 ILE . 51923 1
147 177 SER . 51923 1
148 178 ILE . 51923 1
149 179 GLY . 51923 1
150 180 PRO . 51923 1
151 181 LEU . 51923 1
152 182 LEU . 51923 1
153 183 VAL . 51923 1
154 184 TRP . 51923 1
155 185 LYS . 51923 1
156 186 GLU . 51923 1
157 187 PRO . 51923 1
158 188 ALA . 51923 1
159 189 PRO . 51923 1
160 190 ASN . 51923 1
161 191 TYR . 51923 1
162 192 ASP . 51923 1
163 193 LYS . 51923 1
164 194 VAL . 51923 1
165 195 CYS . 51923 1
166 196 GLY . 51923 1
167 197 VAL . 51923 1
168 198 THR . 51923 1
169 199 GLU . 51923 1
170 200 GLU . 51923 1
171 201 PRO . 51923 1
172 202 PHE . 51923 1
173 203 TYR . 51923 1
174 204 ALA . 51923 1
175 205 LEU . 51923 1
176 206 PHE . 51923 1
177 207 SER . 51923 1
178 208 SER . 51923 1
179 209 LEU . 51923 1
180 210 GLY . 51923 1
181 211 SER . 51923 1
182 212 PHE . 51923 1
183 213 TYR . 51923 1
184 214 ILE . 51923 1
185 215 PRO . 51923 1
186 216 LEU . 51923 1
187 217 ALA . 51923 1
188 218 VAL . 51923 1
189 219 ILE . 51923 1
190 220 LEU . 51923 1
191 221 VAL . 51923 1
192 222 MET . 51923 1
193 223 TYR . 51923 1
194 224 CYS . 51923 1
195 225 ARG . 51923 1
196 226 VAL . 51923 1
197 227 TYR . 51923 1
198 228 ILE . 51923 1
199 229 VAL . 51923 1
200 230 ALA . 51923 1
201 231 LYS . 51923 1
202 232 ARG . 51923 1
203 233 THR . 51923 1
204 234 THR . 51923 1
205 235 LYS . 51923 1
206 236 ASN . 51923 1
207 237 LEU . 51923 1
208 238 GLU . 51923 1
209 239 ALA . 51923 1
210 285 LYS . 51923 1
211 286 PHE . 51923 1
212 287 SER . 51923 1
213 288 ARG . 51923 1
214 289 GLU . 51923 1
215 290 LYS . 51923 1
216 291 LYS . 51923 1
217 292 ALA . 51923 1
218 293 ALA . 51923 1
219 294 LYS . 51923 1
220 295 MET . 51923 1
221 296 LEU . 51923 1
222 297 GLY . 51923 1
223 298 ILE . 51923 1
224 299 VAL . 51923 1
225 300 VAL . 51923 1
226 301 GLY . 51923 1
227 302 MET . 51923 1
228 303 PHE . 51923 1
229 304 ILE . 51923 1
230 305 LEU . 51923 1
231 306 CYS . 51923 1
232 307 TRP . 51923 1
233 308 LEU . 51923 1
234 309 PRO . 51923 1
235 310 PHE . 51923 1
236 311 PHE . 51923 1
237 312 ILE . 51923 1
238 313 ALA . 51923 1
239 314 LEU . 51923 1
240 315 PRO . 51923 1
241 316 LEU . 51923 1
242 317 GLY . 51923 1
243 318 SER . 51923 1
244 319 LEU . 51923 1
245 320 PHE . 51923 1
246 321 SER . 51923 1
247 322 THR . 51923 1
248 323 LEU . 51923 1
249 324 LYS . 51923 1
250 325 PRO . 51923 1
251 326 PRO . 51923 1
252 327 ASP . 51923 1
253 328 ALA . 51923 1
254 329 VAL . 51923 1
255 330 PHE . 51923 1
256 331 LYS . 51923 1
257 332 VAL . 51923 1
258 333 LEU . 51923 1
259 334 LEU . 51923 1
260 335 TRP . 51923 1
261 336 LEU . 51923 1
262 337 GLY . 51923 1
263 338 TYR . 51923 1
264 339 PHE . 51923 1
265 340 ASN . 51923 1
266 341 SER . 51923 1
267 342 CYS . 51923 1
268 343 LEU . 51923 1
269 344 ASN . 51923 1
270 345 PRO . 51923 1
271 346 ILE . 51923 1
272 347 ILE . 51923 1
273 348 TYR . 51923 1
274 349 LEU . 51923 1
275 350 CYS . 51923 1
276 351 PHE . 51923 1
277 352 SER . 51923 1
278 353 LYS . 51923 1
279 354 GLU . 51923 1
280 355 PHE . 51923 1
281 356 LYS . 51923 1
282 357 ARG . 51923 1
283 358 ALA . 51923 1
284 359 PHE . 51923 1
285 360 VAL . 51923 1
286 361 ARG . 51923 1
287 362 ILE . 51923 1
288 363 LEU . 51923 1
289 364 GLY . 51923 1
290 365 CYS . 51923 1
291 366 GLN . 51923 1
292 367 CYS . 51923 1
293 368 ARG . 51923 1
294 369 GLY . 51923 1
295 370 THR . 51923 1
296 371 ARG . 51923 1
297 372 GLU . 51923 1
298 373 LEU . 51923 1
299 374 GLU . 51923 1
300 375 VAL . 51923 1
301 376 LEU . 51923 1
302 377 PHE . 51923 1
303 378 GLN . 51923 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
. GLY 1 1 51923 1
. PRO 2 2 51923 1
. GLY 3 3 51923 1
. SER 4 4 51923 1
. SER 5 5 51923 1
. THR 6 6 51923 1
. LEU 7 7 51923 1
. PRO 8 8 51923 1
. GLN 9 9 51923 1
. LEU 10 10 51923 1
. ASP 11 11 51923 1
. ILE 12 12 51923 1
. THR 13 13 51923 1
. ARG 14 14 51923 1
. ALA 15 15 51923 1
. ILE 16 16 51923 1
. SER 17 17 51923 1
. VAL 18 18 51923 1
. GLY 19 19 51923 1
. LEU 20 20 51923 1
. VAL 21 21 51923 1
. LEU 22 22 51923 1
. GLY 23 23 51923 1
. ALA 24 24 51923 1
. PHE 25 25 51923 1
. ILE 26 26 51923 1
. LEU 27 27 51923 1
. PHE 28 28 51923 1
. ALA 29 29 51923 1
. ILE 30 30 51923 1
. VAL 31 31 51923 1
. GLY 32 32 51923 1
. ASN 33 33 51923 1
. ILE 34 34 51923 1
. LEU 35 35 51923 1
. VAL 36 36 51923 1
. ILE 37 37 51923 1
. LEU 38 38 51923 1
. SER 39 39 51923 1
. VAL 40 40 51923 1
. ALA 41 41 51923 1
. CYS 42 42 51923 1
. ASN 43 43 51923 1
. ARG 44 44 51923 1
. HIS 45 45 51923 1
. LEU 46 46 51923 1
. ARG 47 47 51923 1
. THR 48 48 51923 1
. PRO 49 49 51923 1
. THR 50 50 51923 1
. ASN 51 51 51923 1
. TYR 52 52 51923 1
. PHE 53 53 51923 1
. ILE 54 54 51923 1
. VAL 55 55 51923 1
. ASN 56 56 51923 1
. LEU 57 57 51923 1
. ALA 58 58 51923 1
. MET 59 59 51923 1
. ALA 60 60 51923 1
. ASP 61 61 51923 1
. LEU 62 62 51923 1
. LEU 63 63 51923 1
. LEU 64 64 51923 1
. CYS 65 65 51923 1
. PHE 66 66 51923 1
. THR 67 67 51923 1
. VAL 68 68 51923 1
. LEU 69 69 51923 1
. PRO 70 70 51923 1
. PHE 71 71 51923 1
. SER 72 72 51923 1
. ALA 73 73 51923 1
. ALA 74 74 51923 1
. LEU 75 75 51923 1
. GLU 76 76 51923 1
. VAL 77 77 51923 1
. LEU 78 78 51923 1
. GLY 79 79 51923 1
. TYR 80 80 51923 1
. TRP 81 81 51923 1
. VAL 82 82 51923 1
. LEU 83 83 51923 1
. GLY 84 84 51923 1
. ARG 85 85 51923 1
. THR 86 86 51923 1
. PHE 87 87 51923 1
. CYS 88 88 51923 1
. ASP 89 89 51923 1
. ILE 90 90 51923 1
. TRP 91 91 51923 1
. ALA 92 92 51923 1
. ALA 93 93 51923 1
. MET 94 94 51923 1
. ASP 95 95 51923 1
. VAL 96 96 51923 1
. LEU 97 97 51923 1
. CYS 98 98 51923 1
. CYS 99 99 51923 1
. THR 100 100 51923 1
. ALA 101 101 51923 1
. SER 102 102 51923 1
. ILE 103 103 51923 1
. LEU 104 104 51923 1
. SER 105 105 51923 1
. LEU 106 106 51923 1
. CYS 107 107 51923 1
. ALA 108 108 51923 1
. ILE 109 109 51923 1
. SER 110 110 51923 1
. ILE 111 111 51923 1
. ASP 112 112 51923 1
. ARG 113 113 51923 1
. TYR 114 114 51923 1
. ILE 115 115 51923 1
. GLY 116 116 51923 1
. VAL 117 117 51923 1
. ARG 118 118 51923 1
. TYR 119 119 51923 1
. TYR 120 120 51923 1
. LEU 121 121 51923 1
. GLN 122 122 51923 1
. TYR 123 123 51923 1
. PRO 124 124 51923 1
. THR 125 125 51923 1
. LEU 126 126 51923 1
. VAL 127 127 51923 1
. THR 128 128 51923 1
. ARG 129 129 51923 1
. ARG 130 130 51923 1
. LYS 131 131 51923 1
. ALA 132 132 51923 1
. ILE 133 133 51923 1
. LEU 134 134 51923 1
. ALA 135 135 51923 1
. LEU 136 136 51923 1
. LEU 137 137 51923 1
. CYS 138 138 51923 1
. VAL 139 139 51923 1
. TRP 140 140 51923 1
. VAL 141 141 51923 1
. LEU 142 142 51923 1
. SER 143 143 51923 1
. THR 144 144 51923 1
. VAL 145 145 51923 1
. ILE 146 146 51923 1
. SER 147 147 51923 1
. ILE 148 148 51923 1
. GLY 149 149 51923 1
. PRO 150 150 51923 1
. LEU 151 151 51923 1
. LEU 152 152 51923 1
. VAL 153 153 51923 1
. TRP 154 154 51923 1
. LYS 155 155 51923 1
. GLU 156 156 51923 1
. PRO 157 157 51923 1
. ALA 158 158 51923 1
. PRO 159 159 51923 1
. ASN 160 160 51923 1
. TYR 161 161 51923 1
. ASP 162 162 51923 1
. LYS 163 163 51923 1
. VAL 164 164 51923 1
. CYS 165 165 51923 1
. GLY 166 166 51923 1
. VAL 167 167 51923 1
. THR 168 168 51923 1
. GLU 169 169 51923 1
. GLU 170 170 51923 1
. PRO 171 171 51923 1
. PHE 172 172 51923 1
. TYR 173 173 51923 1
. ALA 174 174 51923 1
. LEU 175 175 51923 1
. PHE 176 176 51923 1
. SER 177 177 51923 1
. SER 178 178 51923 1
. LEU 179 179 51923 1
. GLY 180 180 51923 1
. SER 181 181 51923 1
. PHE 182 182 51923 1
. TYR 183 183 51923 1
. ILE 184 184 51923 1
. PRO 185 185 51923 1
. LEU 186 186 51923 1
. ALA 187 187 51923 1
. VAL 188 188 51923 1
. ILE 189 189 51923 1
. LEU 190 190 51923 1
. VAL 191 191 51923 1
. MET 192 192 51923 1
. TYR 193 193 51923 1
. CYS 194 194 51923 1
. ARG 195 195 51923 1
. VAL 196 196 51923 1
. TYR 197 197 51923 1
. ILE 198 198 51923 1
. VAL 199 199 51923 1
. ALA 200 200 51923 1
. LYS 201 201 51923 1
. ARG 202 202 51923 1
. THR 203 203 51923 1
. THR 204 204 51923 1
. LYS 205 205 51923 1
. ASN 206 206 51923 1
. LEU 207 207 51923 1
. GLU 208 208 51923 1
. ALA 209 209 51923 1
. LYS 210 210 51923 1
. PHE 211 211 51923 1
. SER 212 212 51923 1
. ARG 213 213 51923 1
. GLU 214 214 51923 1
. LYS 215 215 51923 1
. LYS 216 216 51923 1
. ALA 217 217 51923 1
. ALA 218 218 51923 1
. LYS 219 219 51923 1
. MET 220 220 51923 1
. LEU 221 221 51923 1
. GLY 222 222 51923 1
. ILE 223 223 51923 1
. VAL 224 224 51923 1
. VAL 225 225 51923 1
. GLY 226 226 51923 1
. MET 227 227 51923 1
. PHE 228 228 51923 1
. ILE 229 229 51923 1
. LEU 230 230 51923 1
. CYS 231 231 51923 1
. TRP 232 232 51923 1
. LEU 233 233 51923 1
. PRO 234 234 51923 1
. PHE 235 235 51923 1
. PHE 236 236 51923 1
. ILE 237 237 51923 1
. ALA 238 238 51923 1
. LEU 239 239 51923 1
. PRO 240 240 51923 1
. LEU 241 241 51923 1
. GLY 242 242 51923 1
. SER 243 243 51923 1
. LEU 244 244 51923 1
. PHE 245 245 51923 1
. SER 246 246 51923 1
. THR 247 247 51923 1
. LEU 248 248 51923 1
. LYS 249 249 51923 1
. PRO 250 250 51923 1
. PRO 251 251 51923 1
. ASP 252 252 51923 1
. ALA 253 253 51923 1
. VAL 254 254 51923 1
. PHE 255 255 51923 1
. LYS 256 256 51923 1
. VAL 257 257 51923 1
. LEU 258 258 51923 1
. LEU 259 259 51923 1
. TRP 260 260 51923 1
. LEU 261 261 51923 1
. GLY 262 262 51923 1
. TYR 263 263 51923 1
. PHE 264 264 51923 1
. ASN 265 265 51923 1
. SER 266 266 51923 1
. CYS 267 267 51923 1
. LEU 268 268 51923 1
. ASN 269 269 51923 1
. PRO 270 270 51923 1
. ILE 271 271 51923 1
. ILE 272 272 51923 1
. TYR 273 273 51923 1
. LEU 274 274 51923 1
. CYS 275 275 51923 1
. PHE 276 276 51923 1
. SER 277 277 51923 1
. LYS 278 278 51923 1
. GLU 279 279 51923 1
. PHE 280 280 51923 1
. LYS 281 281 51923 1
. ARG 282 282 51923 1
. ALA 283 283 51923 1
. PHE 284 284 51923 1
. VAL 285 285 51923 1
. ARG 286 286 51923 1
. ILE 287 287 51923 1
. LEU 288 288 51923 1
. GLY 289 289 51923 1
. CYS 290 290 51923 1
. GLN 291 291 51923 1
. CYS 292 292 51923 1
. ARG 293 293 51923 1
. GLY 294 294 51923 1
. THR 295 295 51923 1
. ARG 296 296 51923 1
. GLU 297 297 51923 1
. LEU 298 298 51923 1
. GLU 299 299 51923 1
. VAL 300 300 51923 1
. LEU 301 301 51923 1
. PHE 302 302 51923 1
. GLN 303 303 51923 1
stop_
save_
save_entity_2
_Entity.Sf_category entity
_Entity.Sf_framecode entity_2
_Entity.Entry_ID 51923
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name entity_2
_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 .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID 1
_Entity.Nonpolymer_comp_label $chem_comp_2
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not available'
_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 .
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 51923
_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 . . . . . . . . . . . . . 51923 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 51923
_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 C2530H . plasmid . . pRG . . . 51923 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_2
_Chem_comp.Entry_ID 51923
_Chem_comp.ID 1
_Chem_comp.Provenance .
_Chem_comp.Name Tamsulosin
_Chem_comp.Type .
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code .
_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.Atom_nomenclature_source .
_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 .
_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 .
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula C20H28N2O5S
_Chem_comp.Formula_weight .
_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 .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 51923
_Sample.ID 1
_Sample.Name 'tamsulosin-a1B-AR-B1D1 320K'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details 'pH 7'
_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 'a1B-adrenergic receptor B1D1' '[U-15N; U-2H; 1HD,13CD-Ile,Leu; 1HG,13CG-Val]' . . 1 $entity_1 . . 250 . . uM . . . . 51923 1
2 Tamsulosin 'natural abundance' . . . . . . 500 . . uM . . . . 51923 1
3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51923 1
4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51923 1
5 'Lauryl Maltose Neopentyl Glycol' 'natural abundance' . . . . . . 0.01 . . % . . . . 51923 1
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 51923
_Sample_condition_list.ID 1
_Sample_condition_list.Name '320 K'
_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
temperature 320 0.1 K 51923 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 51923
_Software.ID 1
_Software.Type .
_Software.Name TOPSPIN
_Software.Version v4.1.1
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 51923 1
processing . 51923 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 51923
_Software.ID 2
_Software.Type .
_Software.Name CcpNMR
_Software.Version v2.5.1
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 51923 2
'peak picking' . 51923 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 51923
_Software.ID 3
_Software.Type .
_Software.Name R
_Software.Version v4.0.3
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 51923 3
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 51923
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'AV-Neo 700 MHz'
_NMR_spectrometer.Details 'cryogenically cooled 1H,13C,15N tripleresonance probe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
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 51923
_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-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51923 1
2 '1H multiple-quantum relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51923 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 51923
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name reference
_Chem_shift_reference.Details 'referencing via the water resonance at 4.53 ppm'
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 'water protons' . . . . ppm 4.53 na indirect 0.251449530 . . . . . 51923 1
H 1 water 'water protons' . . . . ppm 4.53 internal direct 1.0 . . . . . 51923 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_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 51923
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name Tamsulosin
_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 0.001
_Assigned_chem_shift_list.Chem_shift_13C_err 0.01
_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-13C HSQC' . . . 51923 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 . . 51923 1
2 $software_2 . . 51923 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 12 12 ILE HD11 H 1 0.851 . . 1 . . . . . 42 ILE HD11 . 51923 1
2 . 1 . 1 12 12 ILE HD12 H 1 0.851 . . 1 . . . . . 42 ILE HD12 . 51923 1
3 . 1 . 1 12 12 ILE HD13 H 1 0.851 . . 1 . . . . . 42 ILE HD13 . 51923 1
4 . 1 . 1 12 12 ILE CD1 C 13 12.965 . . 1 . . . . . 42 ILE CD1 . 51923 1
5 . 1 . 1 16 16 ILE HD11 H 1 0.803 . . 1 . . . . . 46 ILE HD11 . 51923 1
6 . 1 . 1 16 16 ILE HD12 H 1 0.803 . . 1 . . . . . 46 ILE HD12 . 51923 1
7 . 1 . 1 16 16 ILE HD13 H 1 0.803 . . 1 . . . . . 46 ILE HD13 . 51923 1
8 . 1 . 1 16 16 ILE CD1 C 13 13.756 . . 1 . . . . . 46 ILE CD1 . 51923 1
9 . 1 . 1 26 26 ILE HD11 H 1 0.604 . . 1 . . . . . 56 ILE HD11 . 51923 1
10 . 1 . 1 26 26 ILE HD12 H 1 0.604 . . 1 . . . . . 56 ILE HD12 . 51923 1
11 . 1 . 1 26 26 ILE HD13 H 1 0.604 . . 1 . . . . . 56 ILE HD13 . 51923 1
12 . 1 . 1 26 26 ILE CD1 C 13 13.551 . . 1 . . . . . 56 ILE CD1 . 51923 1
13 . 1 . 1 30 30 ILE HD11 H 1 0.394 . . 1 . . . . . 60 ILE HD11 . 51923 1
14 . 1 . 1 30 30 ILE HD12 H 1 0.394 . . 1 . . . . . 60 ILE HD12 . 51923 1
15 . 1 . 1 30 30 ILE HD13 H 1 0.394 . . 1 . . . . . 60 ILE HD13 . 51923 1
16 . 1 . 1 30 30 ILE CD1 C 13 13.812 . . 1 . . . . . 60 ILE CD1 . 51923 1
17 . 1 . 1 37 37 ILE HD11 H 1 0.782 . . 1 . . . . . 67 ILE HD11 . 51923 1
18 . 1 . 1 37 37 ILE HD12 H 1 0.782 . . 1 . . . . . 67 ILE HD12 . 51923 1
19 . 1 . 1 37 37 ILE HD13 H 1 0.782 . . 1 . . . . . 67 ILE HD13 . 51923 1
20 . 1 . 1 37 37 ILE CD1 C 13 14.104 . . 1 . . . . . 67 ILE CD1 . 51923 1
21 . 1 . 1 54 54 ILE HD11 H 1 0.824 . . 1 . . . . . 84 ILE HD11 . 51923 1
22 . 1 . 1 54 54 ILE HD12 H 1 0.824 . . 1 . . . . . 84 ILE HD12 . 51923 1
23 . 1 . 1 54 54 ILE HD13 H 1 0.824 . . 1 . . . . . 84 ILE HD13 . 51923 1
24 . 1 . 1 54 54 ILE CD1 C 13 13.065 . . 1 . . . . . 84 ILE CD1 . 51923 1
25 . 1 . 1 103 103 ILE HD11 H 1 0.642 . . 5 . . . . . 133 ILE HD11 . 51923 1
26 . 1 . 1 103 103 ILE HD12 H 1 0.642 . . 5 . . . . . 133 ILE HD12 . 51923 1
27 . 1 . 1 103 103 ILE HD13 H 1 0.642 . . 5 . . . . . 133 ILE HD13 . 51923 1
28 . 1 . 1 103 103 ILE CD1 C 13 14.608 . . 5 . . . . . 133 ILE CD1 . 51923 1
29 . 1 . 1 111 111 ILE HD11 H 1 0.678 . . 1 . . . . . 141 ILE HD11 . 51923 1
30 . 1 . 1 111 111 ILE HD12 H 1 0.678 . . 1 . . . . . 141 ILE HD12 . 51923 1
31 . 1 . 1 111 111 ILE HD13 H 1 0.678 . . 1 . . . . . 141 ILE HD13 . 51923 1
32 . 1 . 1 111 111 ILE CD1 C 13 14.340 . . 1 . . . . . 141 ILE CD1 . 51923 1
33 . 1 . 1 115 115 ILE HD11 H 1 0.883 . . 1 . . . . . 145 ILE HD11 . 51923 1
34 . 1 . 1 115 115 ILE HD12 H 1 0.883 . . 1 . . . . . 145 ILE HD12 . 51923 1
35 . 1 . 1 115 115 ILE HD13 H 1 0.883 . . 1 . . . . . 145 ILE HD13 . 51923 1
36 . 1 . 1 115 115 ILE CD1 C 13 13.772 . . 1 . . . . . 145 ILE CD1 . 51923 1
37 . 1 . 1 133 133 ILE HD11 H 1 0.667 . . 1 . . . . . 163 ILE HD11 . 51923 1
38 . 1 . 1 133 133 ILE HD12 H 1 0.667 . . 1 . . . . . 163 ILE HD12 . 51923 1
39 . 1 . 1 133 133 ILE HD13 H 1 0.667 . . 1 . . . . . 163 ILE HD13 . 51923 1
40 . 1 . 1 133 133 ILE CD1 C 13 12.525 . . 1 . . . . . 163 ILE CD1 . 51923 1
41 . 1 . 1 146 146 ILE HD11 H 1 0.662 . . 1 . . . . . 176 ILE HD11 . 51923 1
42 . 1 . 1 146 146 ILE HD12 H 1 0.662 . . 1 . . . . . 176 ILE HD12 . 51923 1
43 . 1 . 1 146 146 ILE HD13 H 1 0.662 . . 1 . . . . . 176 ILE HD13 . 51923 1
44 . 1 . 1 146 146 ILE CD1 C 13 13.118 . . 1 . . . . . 176 ILE CD1 . 51923 1
45 . 1 . 1 148 148 ILE HD11 H 1 0.768 . . 1 . . . . . 178 ILE HD11 . 51923 1
46 . 1 . 1 148 148 ILE HD12 H 1 0.768 . . 1 . . . . . 178 ILE HD12 . 51923 1
47 . 1 . 1 148 148 ILE HD13 H 1 0.768 . . 1 . . . . . 178 ILE HD13 . 51923 1
48 . 1 . 1 148 148 ILE CD1 C 13 11.772 . . 1 . . . . . 178 ILE CD1 . 51923 1
49 . 1 . 1 184 184 ILE HD11 H 1 0.666 . . 1 . . . . . 214 ILE HD11 . 51923 1
50 . 1 . 1 184 184 ILE HD12 H 1 0.666 . . 1 . . . . . 214 ILE HD12 . 51923 1
51 . 1 . 1 184 184 ILE HD13 H 1 0.666 . . 1 . . . . . 214 ILE HD13 . 51923 1
52 . 1 . 1 184 184 ILE CD1 C 13 12.749 . . 1 . . . . . 214 ILE CD1 . 51923 1
53 . 1 . 1 189 189 ILE HD11 H 1 0.583 . . 1 . . . . . 219 ILE HD11 . 51923 1
54 . 1 . 1 189 189 ILE HD12 H 1 0.583 . . 1 . . . . . 219 ILE HD12 . 51923 1
55 . 1 . 1 189 189 ILE HD13 H 1 0.583 . . 1 . . . . . 219 ILE HD13 . 51923 1
56 . 1 . 1 189 189 ILE CD1 C 13 14.237 . . 1 . . . . . 219 ILE CD1 . 51923 1
57 . 1 . 1 198 198 ILE HD11 H 1 0.892 . . 1 . . . . . 228 ILE HD11 . 51923 1
58 . 1 . 1 198 198 ILE HD12 H 1 0.892 . . 1 . . . . . 228 ILE HD12 . 51923 1
59 . 1 . 1 198 198 ILE HD13 H 1 0.892 . . 1 . . . . . 228 ILE HD13 . 51923 1
60 . 1 . 1 198 198 ILE CD1 C 13 13.476 . . 1 . . . . . 228 ILE CD1 . 51923 1
61 . 1 . 1 223 223 ILE HD11 H 1 0.244 . . 1 . . . . . 298 ILE HD11 . 51923 1
62 . 1 . 1 223 223 ILE HD12 H 1 0.244 . . 1 . . . . . 298 ILE HD12 . 51923 1
63 . 1 . 1 223 223 ILE HD13 H 1 0.244 . . 1 . . . . . 298 ILE HD13 . 51923 1
64 . 1 . 1 223 223 ILE CD1 C 13 12.415 . . 1 . . . . . 298 ILE CD1 . 51923 1
65 . 1 . 1 229 229 ILE HD11 H 1 0.699 . . 1 . . . . . 304 ILE HD11 . 51923 1
66 . 1 . 1 229 229 ILE HD12 H 1 0.699 . . 1 . . . . . 304 ILE HD12 . 51923 1
67 . 1 . 1 229 229 ILE HD13 H 1 0.699 . . 1 . . . . . 304 ILE HD13 . 51923 1
68 . 1 . 1 229 229 ILE CD1 C 13 14.084 . . 1 . . . . . 304 ILE CD1 . 51923 1
69 . 1 . 1 237 237 ILE HD11 H 1 0.693 . . 1 . . . . . 312 ILE HD11 . 51923 1
70 . 1 . 1 237 237 ILE HD12 H 1 0.693 . . 1 . . . . . 312 ILE HD12 . 51923 1
71 . 1 . 1 237 237 ILE HD13 H 1 0.693 . . 1 . . . . . 312 ILE HD13 . 51923 1
72 . 1 . 1 237 237 ILE CD1 C 13 13.122 . . 1 . . . . . 312 ILE CD1 . 51923 1
73 . 1 . 1 271 271 ILE HD11 H 1 0.881 . . 1 . . . . . 346 ILE HD11 . 51923 1
74 . 1 . 1 271 271 ILE HD12 H 1 0.881 . . 1 . . . . . 346 ILE HD12 . 51923 1
75 . 1 . 1 271 271 ILE HD13 H 1 0.881 . . 1 . . . . . 346 ILE HD13 . 51923 1
76 . 1 . 1 271 271 ILE CD1 C 13 12.471 . . 1 . . . . . 346 ILE CD1 . 51923 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 51923
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name 'Tamsulosin - alt. Conf. 1'
_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 0.001
_Assigned_chem_shift_list.Chem_shift_13C_err 0.01
_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-13C HSQC' . . . 51923 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 . . 51923 2
2 $software_2 . . 51923 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 30 30 ILE HD11 H 1 0.374 . . 1 . . . . . 60 ILE HD11 . 51923 2
2 . 1 . 1 30 30 ILE HD12 H 1 0.374 . . 1 . . . . . 60 ILE HD12 . 51923 2
3 . 1 . 1 30 30 ILE HD13 H 1 0.374 . . 1 . . . . . 60 ILE HD13 . 51923 2
4 . 1 . 1 30 30 ILE CD1 C 13 13.909 . . 1 . . . . . 60 ILE CD1 . 51923 2
5 . 1 . 1 148 148 ILE HD11 H 1 0.777 . . 1 . . . . . 178 ILE HD11 . 51923 2
6 . 1 . 1 148 148 ILE HD12 H 1 0.777 . . 1 . . . . . 178 ILE HD12 . 51923 2
7 . 1 . 1 148 148 ILE HD13 H 1 0.777 . . 1 . . . . . 178 ILE HD13 . 51923 2
8 . 1 . 1 148 148 ILE CD1 C 13 12.038 . . 1 . . . . . 178 ILE CD1 . 51923 2
9 . 1 . 1 189 189 ILE HD11 H 1 0.618 . . 5 . . . . . 219 ILE HD11 . 51923 2
10 . 1 . 1 189 189 ILE HD12 H 1 0.618 . . 5 . . . . . 219 ILE HD12 . 51923 2
11 . 1 . 1 189 189 ILE HD13 H 1 0.618 . . 5 . . . . . 219 ILE HD13 . 51923 2
12 . 1 . 1 189 189 ILE CD1 C 13 14.702 . . 5 . . . . . 219 ILE CD1 . 51923 2
13 . 1 . 1 229 229 ILE HD11 H 1 0.690 . . 1 . . . . . 304 ILE HD11 . 51923 2
14 . 1 . 1 229 229 ILE HD12 H 1 0.690 . . 1 . . . . . 304 ILE HD12 . 51923 2
15 . 1 . 1 229 229 ILE HD13 H 1 0.690 . . 1 . . . . . 304 ILE HD13 . 51923 2
16 . 1 . 1 229 229 ILE CD1 C 13 14.407 . . 1 . . . . . 304 ILE CD1 . 51923 2
17 . 1 . 1 271 271 ILE HD11 H 1 0.902 . . 1 . . . . . 346 ILE HD11 . 51923 2
18 . 1 . 1 271 271 ILE HD12 H 1 0.902 . . 1 . . . . . 346 ILE HD12 . 51923 2
19 . 1 . 1 271 271 ILE HD13 H 1 0.902 . . 1 . . . . . 346 ILE HD13 . 51923 2
20 . 1 . 1 271 271 ILE CD1 C 13 12.563 . . 1 . . . . . 346 ILE CD1 . 51923 2
stop_
save_
save_assigned_chemical_shifts_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3
_Assigned_chem_shift_list.Entry_ID 51923
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Name 'Tamsulosin - alt. Conf. 2'
_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 0.001
_Assigned_chem_shift_list.Chem_shift_13C_err 0.01
_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-13C HSQC' . . . 51923 3
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 . . 51923 3
2 $software_2 . . 51923 3
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 . 1 189 189 ILE HD11 H 1 0.629 . . 5 . . . . . 219 ILE HD11 . 51923 3
2 . 1 . 1 189 189 ILE HD12 H 1 0.629 . . 5 . . . . . 219 ILE HD12 . 51923 3
3 . 1 . 1 189 189 ILE HD13 H 1 0.629 . . 5 . . . . . 219 ILE HD13 . 51923 3
4 . 1 . 1 189 189 ILE CD1 C 13 14.764 . . 5 . . . . . 219 ILE CD1 . 51923 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 51923
_Order_parameter_list.ID 1
_Order_parameter_list.Name Tamsulosin
_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_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
1 $software_1 . . 51923 1
2 $software_2 . . 51923 1
3 $software_3 . . 51923 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 12 12 ILE CD C 13 0.205 0.015 . . . . . . . . . . . . . . . . . . . . 42 ILE CD 51923 1
2 . 1 1 16 16 ILE CD C 13 0.558 0.119 . . . . . . . . . . . . . . . . . . . . 46 ILE CD 51923 1
3 . 1 1 26 26 ILE CD C 13 0.842 0.146 . . . . . . . . . . . . . . . . . . . . 56 ILE CD 51923 1
4 . 1 1 30 30 ILE CD C 13 0.835 0.136 . . . . . . . . . . . . . . . . . . . . 60 ILE CD 51923 1
5 . 1 1 37 37 ILE CD C 13 0.589 0.066 . . . . . . . . . . . . . . . . . . . . 67 ILE CD 51923 1
6 . 1 1 103 103 ILE CD C 13 0.756 0.175 . . . . . . . . . . . . . . . . . . . . 133 ILE CD 51923 1
7 . 1 1 111 111 ILE CD C 13 0.683 0.175 . . . . . . . . . . . . . . . . . . . . 141 ILE CD 51923 1
8 . 1 1 115 115 ILE CD C 13 0.513 0.119 . . . . . . . . . . . . . . . . . . . . 145 ILE CD 51923 1
9 . 1 1 133 133 ILE CD C 13 0.332 0.094 . . . . . . . . . . . . . . . . . . . . 163 ILE CD 51923 1
10 . 1 1 146 146 ILE CD C 13 0.687 0.078 . . . . . . . . . . . . . . . . . . . . 176 ILE CD 51923 1
11 . 1 1 148 148 ILE CD C 13 0.143 0.032 . . . . . . . . . . . . . . . . . . . . 178 ILE CD 51923 1
12 . 1 1 184 184 ILE CD C 13 0.573 0.067 . . . . . . . . . . . . . . . . . . . . 214 ILE CD 51923 1
13 . 1 1 198 198 ILE CD C 13 0.501 0.067 . . . . . . . . . . . . . . . . . . . . 228 ILE CD 51923 1
14 . 1 1 223 223 ILE CD C 13 0.575 0.176 . . . . . . . . . . . . . . . . . . . . 298 ILE CD 51923 1
15 . 1 1 229 229 ILE CD C 13 0.695 0.212 . . . . . . . . . . . . . . . . . . . . 304 ILE CD 51923 1
16 . 1 1 237 237 ILE CD C 13 0.502 0.054 . . . . . . . . . . . . . . . . . . . . 312 ILE CD 51923 1
17 . 1 1 271 271 ILE CD C 13 0.392 0.051 . . . . . . . . . . . . . . . . . . . . 346 ILE CD 51923 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 51923
_Order_parameter_list.ID 2
_Order_parameter_list.Name 'Tamsulosin - alt. Conf. 1'
_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_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
1 $software_1 . . 51923 2
2 $software_2 . . 51923 2
3 $software_3 . . 51923 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 30 30 ILE CD C 13 0.897 0.105 . . . . . . . . . . . . . . . . . . . . 60 ILE CD 51923 2
2 . 1 1 148 148 ILE CD C 13 0.244 0.044 . . . . . . . . . . . . . . . . . . . . 178 ILE CD 51923 2
3 . 1 1 189 189 ILE CD C 13 0.842 0.213 . . . . . . . . . . . . . . . . . . . . 219 ILE CD 51923 2
4 . 1 1 271 271 ILE CD C 13 0.487 0.089 . . . . . . . . . . . . . . . . . . . . 346 ILE CD 51923 2
stop_
save_
save_order_parameters_3
_Order_parameter_list.Sf_category order_parameters
_Order_parameter_list.Sf_framecode order_parameters_3
_Order_parameter_list.Entry_ID 51923
_Order_parameter_list.ID 3
_Order_parameter_list.Name 'Tamsulosin - alt. Conf. 2'
_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_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
1 $software_1 . . 51923 3
2 $software_2 . . 51923 3
3 $software_3 . . 51923 3
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 1 189 189 ILE CD C 13 0.994 0.199 . . . . . . . . . . . . . . . . . . . . 219 ILE CD 51923 3
stop_
save_