NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482583 |
1qze   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1qze
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 368
_NOE_completeness_stats.Total_atom_count 3490
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1231
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 36.0
_NOE_completeness_stats.Constraint_unexpanded_count 3129
_NOE_completeness_stats.Constraint_count 3130
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3756
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 175
_NOE_completeness_stats.Constraint_intraresidue_count 467
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 2488
_NOE_completeness_stats.Constraint_expected_count 3756
_NOE_completeness_stats.Constraint_matched_count 1351
_NOE_completeness_stats.Constraint_unmatched_count 1137
_NOE_completeness_stats.Constraint_exp_nonobs_count 2405
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 913 1156 632 54.7 1.0 >sigma
medium-range 873 1109 345 31.1 -0.3 .
long-range 702 1491 374 25.1 -0.7 .
intermolecular 0 0 0 . . "no multimer"
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 171 97 0 0 0 28 0 45 4 0 . 20 56.7 56.7
shell 2.00 2.50 407 211 0 0 0 48 0 133 10 0 . 20 51.8 53.3
shell 2.50 3.00 632 294 0 0 1 22 0 195 38 0 . 38 46.5 49.8
shell 3.00 3.50 951 305 0 0 1 25 0 146 63 0 . 70 32.1 42.0
shell 3.50 4.00 1595 444 0 0 0 23 0 176 115 1 . 129 27.8 36.0
shell 4.00 4.50 2337 427 0 0 0 15 0 111 129 3 . 169 18.3 29.2
shell 4.50 5.00 3063 348 0 0 0 0 0 99 103 0 . 146 11.4 23.2
shell 5.00 5.50 3507 190 0 0 0 0 0 21 67 3 . 99 5.4 18.3
shell 5.50 6.00 4200 100 0 0 0 0 0 3 2 1 . 94 2.4 14.3
shell 6.00 6.50 4386 62 0 0 0 0 0 0 0 0 . 62 1.4 11.7
shell 6.50 7.00 4881 9 0 0 0 0 0 0 1 0 . 8 0.2 9.5
shell 7.00 7.50 5036 1 0 0 0 0 0 0 0 0 . 1 0.0 8.0
shell 7.50 8.00 5424 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.00 8.50 5870 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.50 9.00 5970 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
sums . . 48430 2488 0 0 2 161 0 929 532 8 . 856 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 6 SER 4 1 6 1 16.7 -1.6 >sigma
1 7 ALA 3 20 21 11 52.4 1.0 .
1 8 VAL 5 38 40 18 45.0 0.4 .
1 9 THR 4 31 27 17 63.0 1.8 >sigma
1 10 ILE 6 40 54 19 35.2 -0.3 .
1 11 THR 4 38 29 17 58.6 1.4 >sigma
1 12 LEU 7 45 80 21 26.3 -0.9 .
1 13 LYS 7 46 75 28 37.3 -0.1 .
1 14 THR 4 48 47 25 53.2 1.0 >sigma
1 15 LEU 7 22 34 10 29.4 -0.7 .
1 16 GLN 7 17 27 9 33.3 -0.4 .
1 17 GLN 7 22 20 8 40.0 0.1 .
1 18 GLN 7 24 29 9 31.0 -0.6 .
1 19 THR 4 39 29 19 65.5 2.0 >sigma
1 20 PHE 7 45 60 29 48.3 0.7 .
1 21 LYS 7 31 31 15 48.4 0.7 .
1 22 ILE 6 47 67 28 41.8 0.2 .
1 23 ARG 7 32 38 15 39.5 0.0 .
1 24 MET 6 33 62 16 25.8 -1.0 .
1 25 GLU 5 22 25 11 44.0 0.4 .
1 26 PRO 5 14 36 10 27.8 -0.8 .
1 27 ASP 4 10 17 6 35.3 -0.3 .
1 28 GLU 5 14 30 8 26.7 -0.9 .
1 29 THR 4 25 22 11 50.0 0.8 .
1 30 VAL 5 39 61 23 37.7 -0.1 .
1 31 LYS 7 24 36 12 33.3 -0.4 .
1 32 VAL 5 19 32 10 31.3 -0.6 .
1 33 LEU 7 21 76 13 17.1 -1.6 >sigma
1 34 LYS 7 18 81 12 14.8 -1.8 >sigma
1 35 GLU 5 16 21 10 47.6 0.6 .
1 36 LYS 7 23 55 15 27.3 -0.9 .
1 37 ILE 6 39 72 23 31.9 -0.5 .
1 38 GLU 5 16 27 10 37.0 -0.1 .
1 39 ALA 3 11 15 6 40.0 0.1 .
1 40 GLU 5 26 36 14 38.9 -0.0 .
1 41 LYS 7 28 46 15 32.6 -0.5 .
1 42 GLY 3 19 12 8 66.7 2.0 >sigma
1 43 ARG 7 9 16 4 25.0 -1.0 >sigma
1 44 ASP 4 13 13 7 53.8 1.1 >sigma
1 45 ALA 3 15 17 9 52.9 1.0 >sigma
1 46 PHE 7 41 59 25 42.4 0.3 .
1 47 PRO 5 11 23 6 26.1 -0.9 .
1 48 VAL 5 16 36 12 33.3 -0.4 .
1 49 ALA 3 14 16 10 62.5 1.7 >sigma
1 50 GLY 3 17 20 10 50.0 0.8 .
1 51 GLN 7 24 60 12 20.0 -1.4 >sigma
1 52 LYS 7 22 66 8 12.1 -2.0 >sigma
1 53 LEU 7 27 77 15 19.5 -1.4 >sigma
1 54 ILE 6 48 60 27 45.0 0.4 .
1 55 TYR 6 53 57 28 49.1 0.7 .
1 56 ALA 3 17 14 11 78.6 2.9 >sigma
1 57 GLY 3 12 8 7 87.5 3.6 >sigma
1 58 LYS 7 21 22 7 31.8 -0.5 .
1 59 ILE 6 28 65 15 23.1 -1.2 >sigma
1 60 LEU 7 43 70 22 31.4 -0.6 .
1 61 SER 4 19 22 10 45.5 0.5 .
1 62 ASP 4 15 33 9 27.3 -0.9 .
1 63 ASP 4 13 18 7 38.9 -0.0 .
1 64 VAL 5 26 34 15 44.1 0.4 .
1 65 PRO 5 21 36 13 36.1 -0.2 .
1 66 ILE 6 46 66 26 39.4 0.0 .
1 67 ARG 7 19 47 8 17.0 -1.6 >sigma
1 68 ASP 4 16 26 9 34.6 -0.3 .
1 69 TYR 6 51 45 21 46.7 0.6 .
1 70 ARG 7 14 17 7 41.2 0.2 .
1 71 ILE 6 54 52 28 53.8 1.1 >sigma
1 72 ASP 4 20 24 13 54.2 1.1 >sigma
1 73 GLU 5 20 16 7 43.8 0.4 .
1 74 LYS 7 16 23 10 43.5 0.3 .
1 75 ASN 6 25 26 12 46.2 0.5 .
1 76 PHE 7 36 33 19 57.6 1.4 >sigma
1 77 VAL 5 30 62 21 33.9 -0.4 .
1 78 VAL 5 35 50 22 44.0 0.4 .
1 79 VAL 5 38 61 25 41.0 0.2 .
1 80 MET 6 22 57 14 24.6 -1.1 >sigma
1 81 VAL 5 31 49 16 32.7 -0.5 .
1 82 THR 4 9 18 5 27.8 -0.8 .
1 165 GLY 3 2 5 1 20.0 -1.4 >sigma
1 166 SER 4 9 14 7 50.0 0.8 .
1 167 GLU 5 11 11 6 54.5 1.1 >sigma
1 168 TYR 6 40 39 23 59.0 1.5 >sigma
1 169 GLU 5 30 28 21 75.0 2.7 >sigma
1 170 THR 4 18 15 10 66.7 2.0 >sigma
1 171 MET 6 40 45 19 42.2 0.2 .
1 172 LEU 7 48 66 26 39.4 0.0 .
1 173 THR 4 24 19 9 47.4 0.6 .
1 174 GLU 5 19 24 8 33.3 -0.4 .
1 175 ILE 6 48 77 27 35.1 -0.3 .
1 176 MET 6 39 49 22 44.9 0.4 .
1 177 SER 4 15 15 7 46.7 0.6 .
1 178 MET 6 32 34 19 55.9 1.2 >sigma
1 179 GLY 3 15 11 8 72.7 2.5 >sigma
1 180 TYR 6 41 50 26 52.0 1.0 .
1 181 GLU 5 15 31 8 25.8 -1.0 .
1 182 ARG 7 21 24 13 54.2 1.1 >sigma
1 183 GLU 5 18 18 10 55.6 1.2 >sigma
1 184 ARG 7 29 35 12 34.3 -0.3 .
1 185 VAL 5 34 69 19 27.5 -0.8 .
1 186 VAL 5 36 48 20 41.7 0.2 .
1 187 ALA 3 21 22 12 54.5 1.1 >sigma
1 188 ALA 3 35 37 20 54.1 1.1 >sigma
1 189 LEU 7 52 72 29 40.3 0.1 .
1 190 ARG 7 25 22 13 59.1 1.5 >sigma
1 191 ALA 3 24 18 13 72.2 2.4 >sigma
1 192 SER 4 31 45 19 42.2 0.2 .
1 193 TYR 6 22 29 7 24.1 -1.1 >sigma
1 194 ASN 6 18 22 8 36.4 -0.2 .
1 195 ASN 6 18 31 7 22.6 -1.2 >sigma
1 196 PRO 5 10 33 8 24.2 -1.1 >sigma
1 197 HIS 6 12 18 9 50.0 0.8 .
1 198 ARG 7 13 42 10 23.8 -1.1 >sigma
1 199 ALA 3 40 42 25 59.5 1.5 >sigma
1 200 VAL 5 32 41 19 46.3 0.5 .
1 201 GLU 5 11 26 8 30.8 -0.6 .
1 202 TYR 6 40 41 16 39.0 0.0 .
1 203 LEU 7 50 67 26 38.8 -0.0 .
1 204 LEU 7 19 23 7 30.4 -0.6 .
1 205 THR 4 7 4 3 75.0 2.7 >sigma
1 237 LEU 7 25 39 10 25.6 -1.0 .
1 238 GLU 5 11 19 7 36.8 -0.2 .
1 239 PHE 7 22 54 11 20.4 -1.4 >sigma
1 240 LEU 7 30 80 16 20.0 -1.4 >sigma
1 241 ARG 7 20 48 8 16.7 -1.6 >sigma
1 242 ASP 4 10 21 7 33.3 -0.4 .
1 243 GLN 7 19 41 9 22.0 -1.2 >sigma
1 244 PRO 5 7 16 5 31.3 -0.6 .
1 245 GLN 7 12 38 9 23.7 -1.1 >sigma
1 246 PHE 7 35 65 20 30.8 -0.6 .
1 247 GLN 7 19 33 12 36.4 -0.2 .
1 248 ASN 6 23 20 11 55.0 1.2 >sigma
1 249 MET 6 41 53 20 37.7 -0.1 .
1 250 ARG 7 30 48 15 31.3 -0.6 .
1 251 GLN 7 18 23 11 47.8 0.7 .
1 252 VAL 5 25 45 16 35.6 -0.2 .
1 253 ILE 6 40 70 20 28.6 -0.8 .
1 254 GLN 7 21 25 12 48.0 0.7 .
1 255 GLN 7 13 13 7 53.8 1.1 >sigma
1 256 ASN 6 26 37 16 43.2 0.3 .
1 257 PRO 5 16 18 10 55.6 1.2 >sigma
1 258 ALA 3 16 23 12 52.2 1.0 .
1 259 LEU 7 24 59 15 25.4 -1.0 .
1 260 LEU 7 25 53 13 24.5 -1.1 >sigma
1 261 PRO 5 8 25 7 28.0 -0.8 .
1 262 ALA 3 18 20 9 45.0 0.4 .
1 263 LEU 7 20 67 11 16.4 -1.7 >sigma
1 264 LEU 7 27 36 14 38.9 -0.0 .
1 265 GLN 7 14 19 6 31.6 -0.5 .
1 266 GLN 7 20 23 10 43.5 0.3 .
1 267 LEU 7 16 60 9 15.0 -1.8 >sigma
1 268 GLY 3 22 21 9 42.9 0.3 .
1 269 GLN 7 12 23 6 26.1 -0.9 .
1 270 GLU 5 12 13 7 53.8 1.1 >sigma
1 271 ASN 6 23 33 9 27.3 -0.9 .
1 272 PRO 5 7 15 4 26.7 -0.9 .
1 273 GLN 7 11 26 6 23.1 -1.2 >sigma
1 274 LEU 7 39 83 19 22.9 -1.2 >sigma
1 275 LEU 7 27 41 10 24.4 -1.1 >sigma
1 276 GLN 7 10 25 4 16.0 -1.7 >sigma
1 277 GLN 7 15 40 10 25.0 -1.0 >sigma
1 278 ILE 6 47 65 24 36.9 -0.1 .
1 279 SER 4 15 18 9 50.0 0.8 .
1 280 ARG 7 11 17 5 29.4 -0.7 .
1 281 HIS 6 20 34 11 32.4 -0.5 .
1 282 GLN 7 18 30 8 26.7 -0.9 .
1 283 GLU 5 10 19 8 42.1 0.2 .
1 284 GLN 7 10 21 7 33.3 -0.4 .
1 285 PHE 7 35 58 18 31.0 -0.6 .
1 286 ILE 6 19 35 13 37.1 -0.1 .
1 287 GLN 7 13 20 8 40.0 0.1 .
1 288 MET 6 15 20 7 35.0 -0.3 .
1 322 THR 4 12 12 6 50.0 0.8 .
1 323 PRO 5 11 16 6 37.5 -0.1 .
1 324 GLN 7 5 17 4 23.5 -1.1 >sigma
1 325 GLU 5 17 30 8 26.7 -0.9 .
1 326 LYS 7 16 25 12 48.0 0.7 .
1 327 GLU 5 12 15 9 60.0 1.5 >sigma
1 328 ALA 3 20 27 12 44.4 0.4 .
1 329 ILE 6 36 62 23 37.1 -0.1 .
1 330 GLU 5 23 26 13 50.0 0.8 .
1 331 ARG 7 13 29 10 34.5 -0.3 .
1 332 LEU 7 30 63 15 23.8 -1.1 >sigma
1 333 LYS 7 20 42 11 26.2 -0.9 .
1 334 ALA 3 18 17 10 58.8 1.5 >sigma
1 335 LEU 7 22 34 11 32.4 -0.5 .
1 336 GLY 3 9 10 5 50.0 0.8 .
1 337 PHE 7 22 45 13 28.9 -0.7 .
1 338 PRO 5 11 30 8 26.7 -0.9 .
1 339 GLU 5 18 37 13 35.1 -0.3 .
1 340 SER 4 17 17 8 47.1 0.6 .
1 341 LEU 7 19 30 8 26.7 -0.9 .
1 342 VAL 5 24 60 18 30.0 -0.7 .
1 343 ILE 6 22 44 11 25.0 -1.0 >sigma
1 344 GLN 7 12 26 8 30.8 -0.6 .
1 345 ALA 3 17 26 11 42.3 0.2 .
1 346 TYR 6 39 47 21 44.7 0.4 .
1 347 PHE 7 13 25 6 24.0 -1.1 >sigma
1 348 ALA 3 16 24 9 37.5 -0.1 .
1 349 CYS 4 25 27 11 40.7 0.1 .
1 350 GLU 5 17 26 9 34.6 -0.3 .
1 351 LYS 7 17 29 8 27.6 -0.8 .
1 352 ASN 6 23 29 5 17.2 -1.6 >sigma
1 353 GLU 5 12 14 6 42.9 0.3 .
1 354 ASN 6 25 30 14 46.7 0.6 .
1 355 LEU 7 33 49 14 28.6 -0.8 .
1 356 ALA 3 32 32 16 50.0 0.8 .
1 357 ALA 3 27 31 14 45.2 0.5 .
1 358 ASN 6 30 27 14 51.9 1.0 .
1 359 PHE 7 22 34 12 35.3 -0.3 .
1 360 LEU 7 37 51 22 43.1 0.3 .
1 361 LEU 7 25 35 16 45.7 0.5 .
1 362 SER 4 14 14 9 64.3 1.9 >sigma
1 363 GLN 7 16 19 9 47.4 0.6 .
1 364 ASN 6 8 19 7 36.8 -0.2 .
1 365 PHE 7 3 10 3 30.0 -0.7 .
stop_
save_
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