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 |
|
|
476852 |
2kop   |
16525 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kop
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 82
_NOE_completeness_stats.Total_atom_count 1293
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 414
_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 74.4
_NOE_completeness_stats.Constraint_unexpanded_count 4068
_NOE_completeness_stats.Constraint_count 6951
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2127
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 1060
_NOE_completeness_stats.Constraint_surplus_count 1510
_NOE_completeness_stats.Constraint_observed_count 4381
_NOE_completeness_stats.Constraint_expected_count 1494
_NOE_completeness_stats.Constraint_matched_count 1111
_NOE_completeness_stats.Constraint_unmatched_count 3270
_NOE_completeness_stats.Constraint_exp_nonobs_count 383
_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 1006 447 378 84.6 0.7 .
medium-range 1415 382 307 80.4 0.3 .
long-range 1960 665 426 64.1 -1.0 >sigma
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 50 41 10 18 9 2 2 0 0 0 . 0 82.0 82.0
shell 2.00 2.50 192 157 22 42 45 18 11 9 5 2 . 3 81.8 81.8
shell 2.50 3.00 276 212 5 22 57 41 23 23 23 9 . 9 76.8 79.2
shell 3.00 3.50 396 312 3 8 40 35 48 64 47 27 . 40 78.8 79.0
shell 3.50 4.00 580 389 10 20 29 24 40 51 45 31 . 139 67.1 74.4
shell 4.00 4.50 927 574 9 22 29 32 25 55 48 64 . 290 61.9 69.6
shell 4.50 5.00 1196 598 9 8 31 32 13 25 39 41 . 400 50.0 63.1
shell 5.00 5.50 1419 563 4 13 25 22 23 31 35 25 . 385 39.7 56.5
shell 5.50 6.00 1575 458 2 7 14 15 22 31 29 26 . 312 29.1 50.0
shell 6.00 6.50 1737 335 0 1 2 9 9 14 15 11 . 274 19.3 43.6
shell 6.50 7.00 1865 230 0 3 7 3 4 10 15 8 . 180 12.3 37.9
shell 7.00 7.50 1986 164 1 0 4 2 3 12 7 7 . 128 8.3 33.1
shell 7.50 8.00 2149 134 0 0 3 0 3 3 4 13 . 108 6.2 29.0
shell 8.00 8.50 2261 81 0 0 0 0 2 2 6 5 . 66 3.6 25.6
shell 8.50 9.00 2335 47 0 0 0 0 1 0 0 2 . 44 2.0 22.7
sums . . 18944 4295 75 164 295 235 229 330 318 271 . 2,378 . .
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 1 ALA 3 33 16 8 50.0 -2.2 >sigma
1 2 ALA 3 31 14 11 78.6 0.3 .
1 3 THR 4 47 24 17 70.8 -0.4 .
1 4 GLN 7 111 48 33 68.8 -0.6 .
1 5 GLU 5 40 20 13 65.0 -0.9 .
1 6 GLU 5 75 29 21 72.4 -0.3 .
1 7 ILE 6 214 87 69 79.3 0.3 .
1 8 VAL 5 187 55 37 67.3 -0.7 .
1 9 ALA 3 68 17 15 88.2 1.1 >sigma
1 10 GLY 3 125 25 19 76.0 0.0 .
1 11 LEU 7 219 76 58 76.3 0.1 .
1 12 ALA 3 136 36 33 91.7 1.4 >sigma
1 13 GLU 5 84 26 16 61.5 -1.2 >sigma
1 14 ILE 6 212 61 45 73.8 -0.2 .
1 15 VAL 5 207 69 45 65.2 -0.9 .
1 16 ASN 6 162 39 31 79.5 0.3 .
1 17 GLU 5 84 17 15 88.2 1.1 >sigma
1 18 ILE 6 155 50 36 72.0 -0.3 .
1 19 ALA 3 81 26 23 88.5 1.1 >sigma
1 20 GLY 3 59 12 12 100.0 2.1 >sigma
1 21 ILE 6 175 69 42 60.9 -1.3 >sigma
1 22 PRO 5 72 19 15 78.9 0.3 .
1 23 VAL 5 52 33 14 42.4 -2.8 >sigma
1 24 GLU 5 58 17 11 64.7 -0.9 .
1 25 ASP 4 101 28 26 92.9 1.5 >sigma
1 26 VAL 5 170 62 35 56.5 -1.6 >sigma
1 27 LYS 7 93 24 19 79.2 0.3 .
1 28 LEU 7 125 44 31 70.5 -0.4 .
1 29 ASP 4 53 19 11 57.9 -1.5 >sigma
1 30 LYS 7 142 48 39 81.3 0.5 .
1 31 SER 4 74 28 27 96.4 1.8 >sigma
1 32 PHE 7 185 65 52 80.0 0.4 .
1 33 THR 4 68 27 22 81.5 0.5 .
1 34 ASP 4 43 17 15 88.2 1.1 >sigma
1 35 ASP 4 79 28 26 92.9 1.5 >sigma
1 36 LEU 7 184 76 47 61.8 -1.2 >sigma
1 37 ASP 4 55 13 11 84.6 0.8 .
1 38 VAL 5 150 56 33 58.9 -1.4 >sigma
1 39 ASP 4 62 16 13 81.3 0.5 .
1 40 SER 4 65 18 14 77.8 0.2 .
1 41 LEU 7 67 17 14 82.4 0.6 .
1 42 SER 4 89 28 21 75.0 -0.1 .
1 43 MET 6 167 47 35 74.5 -0.1 .
1 44 VAL 5 83 27 18 66.7 -0.8 .
1 45 GLU 5 108 33 30 90.9 1.3 >sigma
1 46 VAL 5 160 67 40 59.7 -1.4 >sigma
1 47 VAL 5 105 52 26 50.0 -2.2 >sigma
1 48 VAL 5 82 31 22 71.0 -0.4 .
1 49 ALA 3 92 27 23 85.2 0.8 .
1 50 ALA 3 137 43 31 72.1 -0.3 .
1 51 GLU 5 131 52 39 75.0 -0.1 .
1 52 GLU 5 62 16 14 87.5 1.0 >sigma
1 53 ARG 7 99 39 25 64.1 -1.0 .
1 54 PHE 7 241 78 67 85.9 0.9 .
1 55 ASP 4 29 15 9 60.0 -1.3 >sigma
1 56 VAL 5 168 63 53 84.1 0.7 .
1 57 LYS 7 63 19 15 78.9 0.3 .
1 58 ILE 6 172 72 55 76.4 0.1 .
1 59 PRO 5 85 25 22 88.0 1.1 >sigma
1 60 ASP 4 45 12 10 83.3 0.7 .
1 61 ASP 4 48 19 15 78.9 0.3 .
1 62 ASP 4 58 32 23 71.9 -0.3 .
1 63 VAL 5 101 48 30 62.5 -1.1 >sigma
1 64 LYS 7 58 17 13 76.5 0.1 .
1 65 ASN 6 50 19 13 68.4 -0.6 .
1 66 LEU 7 163 58 43 74.1 -0.1 .
1 67 LYS 7 77 16 13 81.3 0.5 .
1 68 THR 4 127 43 38 88.4 1.1 >sigma
1 69 VAL 5 191 69 46 66.7 -0.8 .
1 70 GLY 3 82 29 25 86.2 0.9 .
1 71 ASP 4 96 27 24 88.9 1.1 >sigma
1 72 ALA 3 121 43 37 86.0 0.9 .
1 73 THR 4 159 53 43 81.1 0.5 .
1 74 LYS 7 93 18 12 66.7 -0.8 .
1 75 TYR 6 133 45 36 80.0 0.4 .
1 76 ILE 6 229 83 69 83.1 0.6 .
1 77 LEU 7 148 48 30 62.5 -1.1 >sigma
1 78 ASP 4 59 16 12 75.0 -0.1 .
1 79 HIS 6 62 19 18 94.7 1.6 >sigma
1 80 GLN 7 156 57 46 80.7 0.4 .
1 81 ALA 3 30 12 7 58.3 -1.5 >sigma
stop_
save_
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