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 |
|
|
476857 |
2koo   |
16524 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2koo
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 1287
_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 77.2
_NOE_completeness_stats.Constraint_unexpanded_count 4069
_NOE_completeness_stats.Constraint_count 6977
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2093
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 2
_NOE_completeness_stats.Constraint_intraresidue_count 1007
_NOE_completeness_stats.Constraint_surplus_count 1526
_NOE_completeness_stats.Constraint_observed_count 4442
_NOE_completeness_stats.Constraint_expected_count 1450
_NOE_completeness_stats.Constraint_matched_count 1119
_NOE_completeness_stats.Constraint_unmatched_count 3323
_NOE_completeness_stats.Constraint_exp_nonobs_count 331
_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 1026 421 367 87.2 0.8 .
medium-range 1494 418 333 79.7 0.1 .
long-range 1922 611 419 68.6 -0.9 .
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 46 39 9 16 8 3 0 0 1 0 . 2 84.8 84.8
shell 2.00 2.50 190 159 7 44 49 30 13 9 5 0 . 2 83.7 83.9
shell 2.50 3.00 263 223 0 17 54 48 40 28 15 14 . 7 84.8 84.4
shell 3.00 3.50 355 273 2 11 25 28 52 73 33 26 . 23 76.9 81.3
shell 3.50 4.00 596 425 2 21 31 25 33 76 61 33 . 143 71.3 77.2
shell 4.00 4.50 884 545 4 14 38 31 28 31 57 44 . 298 61.7 71.3
shell 4.50 5.00 1203 630 1 11 15 21 34 49 45 32 . 422 52.4 64.9
shell 5.00 5.50 1375 563 3 11 16 17 26 47 36 37 . 370 40.9 58.2
shell 5.50 6.00 1599 471 0 3 11 13 20 30 26 22 . 346 29.5 51.1
shell 6.00 6.50 1655 365 0 1 6 11 11 22 15 20 . 279 22.1 45.2
shell 6.50 7.00 1839 239 0 0 3 5 8 12 15 7 . 189 13.0 39.3
shell 7.00 7.50 1960 157 0 2 0 2 2 8 5 11 . 127 8.0 34.2
shell 7.50 8.00 2092 132 0 0 0 1 1 3 1 8 . 118 6.3 30.0
shell 8.00 8.50 2276 91 0 0 0 0 0 3 7 4 . 77 4.0 26.4
shell 8.50 9.00 2292 53 0 0 0 0 0 0 2 2 . 49 2.3 23.4
sums . . 18625 4365 28 151 256 235 268 391 324 260 . 2,452 . .
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 26 8 8 100.0 1.8 >sigma
1 2 ALA 3 69 25 23 92.0 1.1 >sigma
1 3 THR 4 57 23 19 82.6 0.3 .
1 4 GLN 7 114 37 26 70.3 -0.7 .
1 5 GLU 5 44 20 14 70.0 -0.7 .
1 6 GLU 5 87 27 25 92.6 1.2 >sigma
1 7 ILE 6 223 79 62 78.5 -0.0 .
1 8 VAL 5 164 57 43 75.4 -0.3 .
1 9 ALA 3 82 22 18 81.8 0.3 .
1 10 GLY 3 112 24 18 75.0 -0.3 .
1 11 LEU 7 223 66 50 75.8 -0.2 .
1 12 ALA 3 149 41 36 87.8 0.8 .
1 13 GLU 5 96 25 18 72.0 -0.6 .
1 14 ILE 6 165 54 44 81.5 0.3 .
1 15 VAL 5 230 72 58 80.6 0.2 .
1 16 ASN 6 160 41 31 75.6 -0.2 .
1 17 GLU 5 74 18 18 100.0 1.8 >sigma
1 18 ILE 6 145 46 43 93.5 1.3 >sigma
1 19 ALA 3 113 34 28 82.4 0.3 .
1 20 GLY 3 51 11 11 100.0 1.8 >sigma
1 21 ILE 6 176 64 43 67.2 -1.0 .
1 22 PRO 5 68 21 18 85.7 0.6 .
1 23 VAL 5 73 33 21 63.6 -1.3 >sigma
1 24 GLU 5 47 16 11 68.8 -0.8 .
1 25 ASP 4 83 26 24 92.3 1.2 >sigma
1 26 VAL 5 195 62 44 71.0 -0.6 .
1 27 LYS 7 95 34 24 70.6 -0.7 .
1 28 LEU 7 138 40 30 75.0 -0.3 .
1 29 ASP 4 44 17 10 58.8 -1.7 >sigma
1 30 LYS 7 148 61 45 73.8 -0.4 .
1 31 SER 4 82 24 19 79.2 0.1 .
1 32 PHE 7 211 70 52 74.3 -0.4 .
1 33 THR 4 60 17 10 58.8 -1.7 >sigma
1 34 ASP 4 33 17 9 52.9 -2.2 >sigma
1 35 ASP 4 71 29 24 82.8 0.4 .
1 36 LEU 7 209 78 62 79.5 0.1 .
1 37 ASP 4 52 19 12 63.2 -1.3 >sigma
1 38 VAL 5 105 58 30 51.7 -2.3 >sigma
1 39 ASP 4 61 12 12 100.0 1.8 >sigma
1 40 SER 4 45 20 12 60.0 -1.6 >sigma
1 41 LEU 7 53 14 13 92.9 1.2 >sigma
1 42 SER 4 108 36 32 88.9 0.9 .
1 43 MET 6 130 48 27 56.3 -1.9 >sigma
1 44 VAL 5 82 27 19 70.4 -0.7 .
1 45 GLU 5 110 27 26 96.3 1.5 >sigma
1 46 VAL 5 167 64 47 73.4 -0.4 .
1 47 VAL 5 122 54 38 70.4 -0.7 .
1 48 VAL 5 71 22 17 77.3 -0.1 .
1 49 ALA 3 108 24 22 91.7 1.1 >sigma
1 50 ALA 3 154 35 32 91.4 1.1 >sigma
1 51 GLU 5 164 47 36 76.6 -0.2 .
1 52 GLU 5 75 18 17 94.4 1.4 >sigma
1 53 ARG 7 120 41 29 70.7 -0.7 .
1 54 PHE 7 203 72 66 91.7 1.1 >sigma
1 55 ASP 4 39 11 10 90.9 1.1 >sigma
1 56 VAL 5 103 46 34 73.9 -0.4 .
1 57 LYS 7 62 31 19 61.3 -1.5 >sigma
1 58 ILE 6 188 66 49 74.2 -0.4 .
1 59 PRO 5 70 25 21 84.0 0.5 .
1 60 ASP 4 56 25 14 56.0 -1.9 >sigma
1 61 ASP 4 51 18 14 77.8 -0.1 .
1 62 ASP 4 60 28 19 67.9 -0.9 .
1 63 VAL 5 122 48 33 68.8 -0.8 .
1 64 LYS 7 70 23 17 73.9 -0.4 .
1 65 ASN 6 62 20 15 75.0 -0.3 .
1 66 LEU 7 177 61 43 70.5 -0.7 .
1 67 LYS 7 66 13 11 84.6 0.5 .
1 68 THR 4 124 35 28 80.0 0.1 .
1 69 VAL 5 208 65 52 80.0 0.1 .
1 70 GLY 3 93 31 28 90.3 1.0 >sigma
1 71 ASP 4 97 30 23 76.7 -0.2 .
1 72 ALA 3 126 39 34 87.2 0.7 .
1 73 THR 4 169 47 43 91.5 1.1 >sigma
1 74 LYS 7 99 25 19 76.0 -0.2 .
1 75 TYR 6 143 42 35 83.3 0.4 .
1 76 ILE 6 264 75 57 76.0 -0.2 .
1 77 LEU 7 148 43 33 76.7 -0.2 .
1 78 ASP 4 49 13 12 92.3 1.2 >sigma
1 79 HIS 6 68 20 15 75.0 -0.3 .
1 80 GLN 7 109 39 30 76.9 -0.1 .
1 81 ALA 3 14 4 4 100.0 1.8 >sigma
stop_
save_
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