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 |
|
|
586243 |
2mkz   |
19801 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mkz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 141
_NOE_completeness_stats.Total_atom_count 2048
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 723
_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 67.5
_NOE_completeness_stats.Constraint_unexpanded_count 3420
_NOE_completeness_stats.Constraint_count 5947
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2313
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 86
_NOE_completeness_stats.Constraint_intraresidue_count 1265
_NOE_completeness_stats.Constraint_surplus_count 860
_NOE_completeness_stats.Constraint_observed_count 3736
_NOE_completeness_stats.Constraint_expected_count 1812
_NOE_completeness_stats.Constraint_matched_count 1224
_NOE_completeness_stats.Constraint_unmatched_count 2512
_NOE_completeness_stats.Constraint_exp_nonobs_count 588
_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 1021 671 492 73.3 0.8 .
medium-range 1339 471 322 68.4 0.1 .
long-range 1376 670 410 61.2 -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 18 14 0 12 0 1 0 1 0 0 . 0 77.8 77.8
shell 2.00 2.50 200 168 0 78 0 67 0 15 0 8 . 0 84.0 83.5
shell 2.50 3.00 347 266 0 86 0 129 0 38 0 13 . 0 76.7 79.3
shell 3.00 3.50 491 348 0 69 0 120 0 121 0 37 . 1 70.9 75.4
shell 3.50 4.00 756 428 0 55 0 133 0 171 0 69 . 0 56.6 67.5
shell 4.00 4.50 1123 529 0 38 0 90 0 228 0 170 . 3 47.1 59.7
shell 4.50 5.00 1600 526 0 28 0 71 0 204 0 214 . 9 32.9 50.3
shell 5.00 5.50 2006 501 0 19 0 43 0 178 0 248 . 13 25.0 42.5
shell 5.50 6.00 2249 406 0 6 0 25 0 143 0 188 . 44 18.1 36.2
shell 6.00 6.50 2319 276 0 5 0 6 0 91 0 122 . 52 11.9 31.2
shell 6.50 7.00 2503 147 0 5 0 4 0 46 0 71 . 21 5.9 26.5
shell 7.00 7.50 2793 84 0 1 0 2 0 20 0 43 . 18 3.0 22.5
shell 7.50 8.00 3057 35 0 0 0 0 0 6 0 21 . 8 1.1 19.2
shell 8.00 8.50 3291 5 0 2 0 0 0 0 0 3 . 0 0.2 16.4
shell 8.50 9.00 3305 2 0 0 0 1 0 0 0 1 . 0 0.1 14.3
sums . . 26058 3735 0 404 0 692 0 1,262 0 1,208 . 169 . .
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 SER 4 0 3 0 0.0 -3.4 >sigma
1 2 ASN 6 1 7 0 0.0 -3.4 >sigma
1 3 ALA 3 5 7 3 42.9 -1.2 >sigma
1 4 ILE 6 11 7 5 71.4 0.3 .
1 5 LEU 7 13 9 4 44.4 -1.1 >sigma
1 6 ALA 3 10 7 5 71.4 0.3 .
1 7 THR 4 12 8 5 62.5 -0.1 .
1 8 MET 6 5 7 3 42.9 -1.2 >sigma
1 9 ASN 6 5 6 3 50.0 -0.8 .
1 10 VAL 5 7 9 4 44.4 -1.1 >sigma
1 11 PRO 5 7 11 5 45.5 -1.0 >sigma
1 12 ALA 3 8 7 5 71.4 0.3 .
1 13 GLY 3 7 6 5 83.3 0.9 .
1 14 PRO 5 10 7 6 85.7 1.1 >sigma
1 15 ALA 3 8 6 5 83.3 0.9 .
1 16 GLY 3 4 6 3 50.0 -0.8 .
1 17 GLY 3 2 6 2 33.3 -1.7 >sigma
1 18 GLN 7 8 8 6 75.0 0.5 .
1 19 GLN 7 14 13 10 76.9 0.6 .
1 20 VAL 5 36 24 11 45.8 -1.0 >sigma
1 21 ASP 4 35 9 7 77.8 0.7 .
1 22 LEU 7 80 47 19 40.4 -1.3 >sigma
1 23 ALA 3 46 28 23 82.1 0.9 .
1 24 SER 4 39 14 12 85.7 1.1 >sigma
1 25 VAL 5 61 38 19 50.0 -0.8 .
1 26 LEU 7 99 70 41 58.6 -0.3 .
1 27 THR 4 50 20 15 75.0 0.5 .
1 28 PRO 5 60 34 23 67.6 0.1 .
1 29 GLU 5 44 21 16 76.2 0.6 .
1 30 ILE 6 83 40 25 62.5 -0.1 .
1 31 MET 6 104 57 41 71.9 0.4 .
1 32 ALA 3 60 27 20 74.1 0.5 .
1 33 PRO 5 64 20 16 80.0 0.8 .
1 34 ILE 6 143 59 44 74.6 0.5 .
1 35 LEU 7 125 60 38 63.3 -0.1 .
1 36 ALA 3 65 21 19 90.5 1.3 >sigma
1 37 ASN 6 82 30 22 73.3 0.4 .
1 38 ALA 3 43 13 11 84.6 1.0 >sigma
1 39 ASP 4 43 21 16 76.2 0.6 .
1 40 VAL 5 120 55 41 74.5 0.5 .
1 41 GLN 7 117 46 31 67.4 0.1 .
1 42 GLU 5 50 24 17 70.8 0.3 .
1 43 ARG 7 106 50 27 54.0 -0.6 .
1 44 LEU 7 154 65 44 67.7 0.1 .
1 45 LEU 7 66 33 23 69.7 0.2 .
1 46 PRO 5 43 19 18 94.7 1.5 >sigma
1 47 TYR 6 115 35 31 88.6 1.2 >sigma
1 48 LEU 7 71 34 21 61.8 -0.2 .
1 49 PRO 5 43 34 14 41.2 -1.3 >sigma
1 50 SER 4 20 6 6 100.0 1.8 >sigma
1 51 GLY 3 11 5 5 100.0 1.8 >sigma
1 52 GLU 5 28 21 10 47.6 -0.9 .
1 53 SER 4 39 10 8 80.0 0.8 .
1 54 LEU 7 79 44 26 59.1 -0.3 .
1 55 PRO 5 70 39 24 61.5 -0.2 .
1 56 GLN 7 50 21 16 76.2 0.6 .
1 57 THR 4 43 18 17 94.4 1.5 >sigma
1 58 ALA 3 47 25 19 76.0 0.6 .
1 59 ASP 4 41 14 13 92.9 1.4 >sigma
1 60 GLU 5 69 29 21 72.4 0.4 .
1 61 ILE 6 124 78 51 65.4 0.0 .
1 62 GLN 7 68 29 22 75.9 0.6 .
1 63 ASN 6 38 15 7 46.7 -1.0 .
1 64 THR 4 51 24 12 50.0 -0.8 .
1 65 LEU 7 80 59 31 52.5 -0.7 .
1 66 THR 4 0 11 0 0.0 -3.4 >sigma
1 67 SER 4 0 17 0 0.0 -3.4 >sigma
1 68 PRO 5 22 15 5 33.3 -1.7 >sigma
1 69 GLN 7 55 31 13 41.9 -1.2 >sigma
1 70 PHE 7 111 80 47 58.8 -0.3 .
1 71 GLN 7 50 31 20 64.5 -0.0 .
1 72 GLN 7 55 33 15 45.5 -1.0 >sigma
1 73 ALA 3 66 30 19 63.3 -0.1 .
1 74 LEU 7 148 70 41 58.6 -0.3 .
1 75 GLY 3 34 18 11 61.1 -0.2 .
1 76 MET 6 125 56 41 73.2 0.4 .
1 77 PHE 7 157 70 55 78.6 0.7 .
1 78 SER 4 74 27 21 77.8 0.7 .
1 79 ALA 3 54 21 16 76.2 0.6 .
1 80 ALA 3 77 33 25 75.8 0.6 .
1 81 LEU 7 177 68 57 83.8 1.0 .
1 82 ALA 3 47 24 20 83.3 0.9 .
1 83 SER 4 37 21 16 76.2 0.6 .
1 84 GLY 3 37 18 12 66.7 0.1 .
1 85 GLN 7 71 29 18 62.1 -0.2 .
1 86 LEU 7 152 72 46 63.9 -0.1 .
1 87 GLY 3 79 24 18 75.0 0.5 .
1 88 PRO 5 49 22 14 63.6 -0.1 .
1 89 LEU 7 123 53 36 67.9 0.1 .
1 90 MET 6 162 61 50 82.0 0.9 .
1 91 CYS 4 63 21 18 85.7 1.1 >sigma
1 92 GLN 7 70 24 22 91.7 1.4 >sigma
1 93 PHE 7 148 44 38 86.4 1.1 >sigma
1 94 GLY 3 22 8 6 75.0 0.5 .
1 95 LEU 7 119 48 38 79.2 0.7 .
1 96 PRO 5 67 39 31 79.5 0.7 .
1 97 ALA 3 31 12 10 83.3 0.9 .
1 98 GLU 5 34 21 14 66.7 0.1 .
1 99 ALA 3 78 38 30 78.9 0.7 .
1 100 VAL 5 107 45 33 73.3 0.4 .
1 101 GLU 5 48 26 17 65.4 0.0 .
1 102 ALA 3 61 33 27 81.8 0.9 .
1 103 ALA 3 79 39 29 74.4 0.5 .
1 104 ASN 6 77 29 22 75.9 0.6 .
1 105 LYS 7 39 21 14 66.7 0.1 .
1 106 GLY 3 43 19 10 52.6 -0.7 .
1 107 ASP 4 56 23 16 69.6 0.2 .
1 108 VAL 5 98 29 24 82.8 0.9 .
1 109 GLU 5 32 24 13 54.2 -0.6 .
1 110 ALA 3 35 21 16 76.2 0.6 .
1 111 PHE 7 164 69 58 84.1 1.0 .
1 112 ALA 3 61 34 20 58.8 -0.3 .
1 113 LYS 7 52 27 19 70.4 0.3 .
1 114 ALA 3 67 32 25 78.1 0.7 .
1 115 MET 6 98 43 32 74.4 0.5 .
1 116 GLN 7 76 27 18 66.7 0.1 .
1 117 ASN 6 57 14 11 78.6 0.7 .
1 118 ASN 6 51 28 18 64.3 -0.0 .
1 119 ALA 3 41 17 12 70.6 0.3 .
1 120 LYS 7 26 11 7 63.6 -0.1 .
1 121 PRO 5 13 10 7 70.0 0.2 .
1 122 GLU 5 16 13 8 61.5 -0.2 .
1 123 GLN 7 19 11 6 54.5 -0.6 .
1 124 LYS 7 16 11 5 45.5 -1.0 >sigma
1 125 GLU 5 10 10 5 50.0 -0.8 .
1 126 GLY 3 8 8 5 62.5 -0.1 .
1 127 ASP 4 7 7 4 57.1 -0.4 .
1 128 THR 4 17 11 5 45.5 -1.0 >sigma
1 129 LYS 7 10 7 3 42.9 -1.2 >sigma
1 130 ASP 4 13 10 6 60.0 -0.3 .
1 131 LYS 7 21 9 8 88.9 1.2 >sigma
1 132 LYS 7 14 10 8 80.0 0.8 .
1 133 ASP 4 21 9 7 77.8 0.7 .
1 134 GLU 5 18 9 6 66.7 0.1 .
1 135 GLU 5 16 10 6 60.0 -0.3 .
1 136 GLU 5 14 12 8 66.7 0.1 .
1 137 ASP 4 10 8 5 62.5 -0.1 .
1 138 MET 6 11 11 5 45.5 -1.0 >sigma
1 139 SER 4 3 9 2 22.2 -2.2 >sigma
1 140 LEU 7 5 9 2 22.2 -2.2 >sigma
1 141 ASP 4 6 4 1 25.0 -2.1 >sigma
stop_
save_
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