NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
436449 |
2k0a   |
15644 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k0a
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 112
_NOE_completeness_stats.Total_atom_count 1701
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 616
_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 31.3
_NOE_completeness_stats.Constraint_unexpanded_count 1545
_NOE_completeness_stats.Constraint_count 26616
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1643
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 18
_NOE_completeness_stats.Constraint_intraresidue_count 954
_NOE_completeness_stats.Constraint_surplus_count 9739
_NOE_completeness_stats.Constraint_observed_count 15905
_NOE_completeness_stats.Constraint_expected_count 1214
_NOE_completeness_stats.Constraint_matched_count 380
_NOE_completeness_stats.Constraint_unmatched_count 15525
_NOE_completeness_stats.Constraint_exp_nonobs_count 834
_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 525 444 204 45.9 0.9 .
medium-range 906 143 45 31.5 -0.1 .
long-range 14474 627 131 20.9 -0.8 .
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 17 9 0 0 0 3 5 1 0 0 . 0 52.9 52.9
shell 2.00 2.50 123 73 0 1 9 35 28 0 0 0 . 0 59.3 58.6
shell 2.50 3.00 190 82 0 1 7 16 49 9 0 0 . 0 43.2 49.7
shell 3.00 3.50 349 111 0 0 2 14 69 24 2 0 . 0 31.8 40.5
shell 3.50 4.00 535 105 0 1 3 13 57 30 1 0 . 0 19.6 31.3
shell 4.00 4.50 824 139 0 0 5 24 65 38 7 0 . 0 16.9 25.5
shell 4.50 5.00 1253 181 0 5 11 37 68 59 1 0 . 0 14.4 21.3
shell 5.00 5.50 1642 185 2 5 15 36 87 39 1 0 . 0 11.3 17.9
shell 5.50 6.00 1781 162 1 0 13 37 73 37 1 0 . 0 9.1 15.6
shell 6.00 6.50 2003 172 2 1 17 35 75 41 1 0 . 0 8.6 14.0
shell 6.50 7.00 2226 189 1 8 20 50 85 25 0 0 . 0 8.5 12.9
shell 7.00 7.50 2453 228 1 4 23 49 107 40 4 0 . 0 9.3 12.2
shell 7.50 8.00 2705 234 2 2 33 62 107 28 0 0 . 0 8.7 11.6
shell 8.00 8.50 2724 224 4 4 23 57 99 37 0 0 . 0 8.2 11.1
shell 8.50 9.00 2991 226 0 7 23 61 103 31 1 0 . 0 7.6 10.6
sums . . 21816 2320 13 39 204 529 1,077 439 19 0 . 0 . .
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 3 SER 4 129 4 0 0.0 -1.8 >sigma
1 4 SER 4 145 8 0 0.0 -1.8 >sigma
1 5 ARG 7 600 8 0 0.0 -1.8 >sigma
1 6 HIS 6 225 8 0 0.0 -1.8 >sigma
1 7 GLN 7 230 11 2 18.2 -0.8 .
1 8 PHE 7 195 16 3 18.8 -0.7 .
1 9 ASP 4 159 10 5 50.0 1.0 >sigma
1 10 LEU 7 321 18 5 27.8 -0.2 .
1 11 ILE 6 498 22 6 27.3 -0.2 .
1 12 MET 6 277 44 13 29.5 -0.1 .
1 13 CYS 4 201 29 15 51.7 1.1 >sigma
1 14 LEU 7 177 34 12 35.3 0.2 .
1 15 LYS 7 689 31 13 41.9 0.6 .
1 16 GLN 7 404 11 8 72.7 2.3 >sigma
1 17 PRO 5 383 28 13 46.4 0.8 .
1 18 GLY 3 108 15 6 40.0 0.5 .
1 19 VAL 5 241 15 5 33.3 0.1 .
1 20 GLN 7 383 24 7 29.2 -0.1 .
1 21 THR 4 161 27 7 25.9 -0.3 .
1 22 GLY 3 155 27 7 25.9 -0.3 .
1 23 LEU 7 397 37 8 21.6 -0.6 .
1 24 LEU 7 424 63 16 25.4 -0.3 .
1 25 CYS 4 150 28 12 42.9 0.6 .
1 26 GLU 5 262 18 7 38.9 0.4 .
1 27 LYS 7 781 12 8 66.7 2.0 >sigma
1 28 CYS 4 130 32 8 25.0 -0.4 .
1 29 ASP 4 309 14 8 57.1 1.5 >sigma
1 30 GLY 3 76 7 3 42.9 0.6 .
1 31 LYS 7 454 37 10 27.0 -0.3 .
1 32 CYS 4 199 22 11 50.0 1.0 >sigma
1 33 PRO 5 429 53 8 15.1 -0.9 .
1 34 ILE 6 389 56 8 14.3 -1.0 .
1 35 CYS 4 136 11 5 45.5 0.8 .
1 36 ASP 4 304 8 6 75.0 2.5 >sigma
1 37 SER 4 253 14 9 64.3 1.9 >sigma
1 38 TYR 6 97 15 6 40.0 0.5 .
1 39 VAL 5 99 25 5 20.0 -0.7 .
1 40 ARG 7 533 17 9 52.9 1.2 >sigma
1 41 PRO 5 342 24 10 41.7 0.6 .
1 42 LYS 7 216 25 8 32.0 0.0 .
1 43 ARG 7 349 20 7 35.0 0.2 .
1 44 LYS 7 503 34 9 26.5 -0.3 .
1 45 VAL 5 229 52 7 13.5 -1.0 >sigma
1 46 ARG 7 562 22 8 36.4 0.3 .
1 47 VAL 5 187 40 11 27.5 -0.2 .
1 48 CYS 4 170 31 17 54.8 1.3 >sigma
1 49 GLU 5 202 18 8 44.4 0.7 .
1 50 ASN 6 388 25 10 40.0 0.5 .
1 51 CYS 4 156 19 9 47.4 0.9 .
1 52 SER 4 261 25 8 32.0 0.0 .
1 53 PHE 7 119 16 3 18.8 -0.7 .
1 54 GLY 3 103 10 0 0.0 -1.8 >sigma
1 55 LYS 7 453 10 1 10.0 -1.2 >sigma
1 56 GLN 7 320 18 5 27.8 -0.2 .
1 57 ALA 3 68 16 4 25.0 -0.4 .
1 58 LYS 7 597 19 6 31.6 0.0 .
1 59 ASN 6 244 21 6 28.6 -0.2 .
1 60 CYS 4 272 36 11 30.6 -0.1 .
1 61 ILE 6 278 71 10 14.1 -1.0 .
1 62 ILE 6 363 62 12 19.4 -0.7 .
1 63 CYS 4 203 10 6 60.0 1.6 >sigma
1 64 ASN 6 185 13 5 38.5 0.4 .
1 65 LEU 7 504 14 7 50.0 1.0 >sigma
1 66 ASN 6 112 17 6 35.3 0.2 .
1 67 VAL 5 148 13 4 30.8 -0.0 .
1 68 GLY 3 102 31 7 22.6 -0.5 .
1 69 VAL 5 273 27 7 25.9 -0.3 .
1 70 ASN 6 227 19 8 42.1 0.6 .
1 71 ASP 4 251 24 8 33.3 0.1 .
1 72 ALA 3 120 35 6 17.1 -0.8 .
1 73 PHE 7 224 42 9 21.4 -0.6 .
1 74 TYR 6 131 46 8 17.4 -0.8 .
1 75 CYS 4 142 22 9 40.9 0.5 .
1 76 TRP 10 133 28 13 46.4 0.8 .
1 77 GLU 5 235 19 9 47.4 0.9 .
1 78 CYS 4 181 36 18 50.0 1.0 >sigma
1 79 CYS 4 215 23 12 52.2 1.2 >sigma
1 80 ARG 7 562 18 11 61.1 1.7 >sigma
1 81 LEU 7 456 26 12 46.2 0.8 .
1 82 GLY 3 125 16 9 56.3 1.4 >sigma
1 83 LYS 7 608 40 17 42.5 0.6 .
1 84 ASP 4 285 23 11 47.8 0.9 .
1 85 LYS 7 576 12 6 50.0 1.0 >sigma
1 86 ASP 4 143 18 6 33.3 0.1 .
1 87 GLY 3 127 15 7 46.7 0.9 .
1 88 CYS 4 313 33 20 60.6 1.6 >sigma
1 89 PRO 5 271 46 9 19.6 -0.7 .
1 90 ARG 7 500 48 16 33.3 0.1 .
1 91 ILE 6 359 30 13 43.3 0.7 .
1 92 LEU 7 520 29 10 34.5 0.2 .
1 93 ASN 6 193 22 5 22.7 -0.5 .
1 94 LEU 7 432 10 2 20.0 -0.7 .
1 95 GLY 3 97 9 2 22.2 -0.5 .
1 96 SER 4 142 7 0 0.0 -1.8 >sigma
1 97 ASN 6 132 8 0 0.0 -1.8 >sigma
1 98 ARG 7 573 18 3 16.7 -0.8 .
1 99 LEU 7 461 18 5 27.8 -0.2 .
1 100 ASP 4 226 7 2 28.6 -0.2 .
1 101 ARG 7 541 7 0 0.0 -1.8 >sigma
1 102 HIS 6 280 8 0 0.0 -1.8 >sigma
1 103 PHE 7 192 12 0 0.0 -1.8 >sigma
1 104 GLU 5 342 9 0 0.0 -1.8 >sigma
1 105 LYS 7 594 10 1 10.0 -1.2 >sigma
1 106 LYS 7 578 10 3 30.0 -0.1 .
1 107 LYS 7 564 10 2 20.0 -0.7 .
1 108 LYS 7 610 13 1 7.7 -1.3 >sigma
1 109 VAL 5 137 4 1 25.0 -0.4 .
stop_
save_
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