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 |
|
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402818 |
1wfs   |
10055 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1wfs
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 151
_NOE_completeness_stats.Total_atom_count 2403
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 841
_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 61.4
_NOE_completeness_stats.Constraint_unexpanded_count 4020
_NOE_completeness_stats.Constraint_count 4020
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2827
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 23
_NOE_completeness_stats.Constraint_intraresidue_count 926
_NOE_completeness_stats.Constraint_surplus_count 354
_NOE_completeness_stats.Constraint_observed_count 2717
_NOE_completeness_stats.Constraint_expected_count 2523
_NOE_completeness_stats.Constraint_matched_count 1549
_NOE_completeness_stats.Constraint_unmatched_count 1168
_NOE_completeness_stats.Constraint_exp_nonobs_count 974
_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 866 717 478 66.7 0.8 .
medium-range 687 524 331 63.2 0.1 .
long-range 1164 1282 740 57.7 -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 39 31 0 6 13 8 4 0 0 0 . 0 79.5 79.5
shell 2.00 2.50 327 273 1 45 95 88 40 4 0 0 . 0 83.5 83.1
shell 2.50 3.00 446 328 0 12 106 95 89 24 2 0 . 0 73.5 77.8
shell 3.00 3.50 630 389 0 0 42 142 142 51 11 1 . 0 61.7 70.8
shell 3.50 4.00 1081 528 0 0 1 80 268 150 20 9 . 0 48.8 61.4
shell 4.00 4.50 1627 573 0 0 0 12 187 290 64 20 . 0 35.2 51.1
shell 4.50 5.00 2159 389 0 0 0 3 7 171 173 35 . 0 18.0 39.8
shell 5.00 5.50 2415 185 0 0 0 0 1 6 90 88 . 0 7.7 30.9
shell 5.50 6.00 2964 20 0 0 0 0 0 1 11 8 . 0 0.7 23.2
shell 6.00 6.50 3281 1 0 0 0 0 0 0 1 0 . 0 0.0 18.2
shell 6.50 7.00 3675 0 0 0 0 0 0 0 0 0 . 0 0.0 14.6
shell 7.00 7.50 3980 0 0 0 0 0 0 0 0 0 . 0 0.0 12.0
shell 7.50 8.00 4512 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 8.00 8.50 4691 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 8.50 9.00 4889 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
sums . . 36716 2717 1 63 257 428 738 697 372 161 . 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 1 GLY 3 0 2 0 0.0 -3.0 >sigma
1 2 SER 4 0 6 0 0.0 -3.0 >sigma
1 3 SER 4 0 8 0 0.0 -3.0 >sigma
1 4 GLY 3 0 7 0 0.0 -3.0 >sigma
1 5 SER 4 0 7 0 0.0 -3.0 >sigma
1 6 SER 4 0 8 0 0.0 -3.0 >sigma
1 7 GLY 3 0 7 0 0.0 -3.0 >sigma
1 8 SER 4 2 7 2 28.6 -1.6 >sigma
1 9 ASP 4 5 6 4 66.7 0.4 .
1 10 SER 4 11 6 5 83.3 1.2 >sigma
1 11 LEU 7 30 28 16 57.1 -0.1 .
1 12 VAL 5 28 20 15 75.0 0.8 .
1 13 VAL 5 12 18 6 33.3 -1.3 >sigma
1 14 CYS 4 28 23 19 82.6 1.2 >sigma
1 15 GLU 5 21 20 11 55.0 -0.2 .
1 16 VAL 5 34 42 16 38.1 -1.1 >sigma
1 17 ASP 4 47 32 28 87.5 1.5 >sigma
1 18 PRO 5 24 16 13 81.3 1.1 >sigma
1 19 GLU 5 18 18 9 50.0 -0.5 .
1 20 LEU 7 74 73 39 53.4 -0.3 .
1 21 LYS 7 43 40 26 65.0 0.3 .
1 22 GLU 5 40 26 18 69.2 0.5 .
1 23 THR 4 48 37 29 78.4 1.0 .
1 24 LEU 7 63 65 32 49.2 -0.5 .
1 25 ARG 7 28 28 15 53.6 -0.3 .
1 26 LYS 7 31 32 19 59.4 0.0 .
1 27 PHE 7 73 63 46 73.0 0.7 .
1 28 ARG 7 43 50 24 48.0 -0.6 .
1 29 PHE 7 31 26 14 53.8 -0.3 .
1 30 ARG 7 39 49 20 40.8 -0.9 .
1 31 LYS 7 11 7 5 71.4 0.6 .
1 32 GLU 5 23 26 11 42.3 -0.9 .
1 33 THR 4 18 11 11 100.0 2.1 >sigma
1 34 ASN 6 34 30 22 73.3 0.7 .
1 35 ASN 6 41 26 21 80.8 1.1 >sigma
1 36 ALA 3 50 35 30 85.7 1.4 >sigma
1 37 ALA 3 55 39 33 84.6 1.3 >sigma
1 38 ILE 6 81 57 45 78.9 1.0 >sigma
1 39 ILE 6 66 64 36 56.3 -0.2 .
1 40 MET 6 81 69 51 73.9 0.8 .
1 41 LYS 7 40 47 27 57.4 -0.1 .
1 42 VAL 5 61 43 31 72.1 0.7 .
1 43 ASP 4 29 29 15 51.7 -0.4 .
1 44 LYS 7 22 24 12 50.0 -0.5 .
1 45 ASP 4 16 15 6 40.0 -1.0 .
1 46 ARG 7 34 28 19 67.9 0.4 .
1 47 GLN 7 36 25 17 68.0 0.5 .
1 48 MET 6 68 49 36 73.5 0.7 .
1 49 VAL 5 56 64 40 62.5 0.2 .
1 50 VAL 5 55 42 32 76.2 0.9 .
1 51 LEU 7 52 53 30 56.6 -0.1 .
1 52 GLU 5 31 37 23 62.2 0.2 .
1 53 ASP 4 43 27 24 88.9 1.5 >sigma
1 54 GLU 5 44 32 28 87.5 1.5 >sigma
1 55 LEU 7 46 44 26 59.1 -0.0 .
1 56 GLN 7 38 35 23 65.7 0.3 .
1 57 ASN 6 32 28 24 85.7 1.4 >sigma
1 58 ILE 6 79 63 46 73.0 0.7 .
1 59 SER 4 25 21 13 61.9 0.1 .
1 60 PRO 5 41 47 23 48.9 -0.5 .
1 61 GLU 5 23 25 14 56.0 -0.2 .
1 62 GLU 5 38 29 20 69.0 0.5 .
1 63 LEU 7 79 75 49 65.3 0.3 .
1 64 LYS 7 64 61 38 62.3 0.2 .
1 65 LEU 7 28 24 13 54.2 -0.3 .
1 66 GLU 5 40 28 19 67.9 0.4 .
1 67 LEU 7 54 61 32 52.5 -0.3 .
1 68 PRO 5 33 42 26 61.9 0.1 .
1 69 GLU 5 19 17 11 64.7 0.3 .
1 70 ARG 7 23 28 13 46.4 -0.7 .
1 71 GLN 7 25 28 19 67.9 0.4 .
1 72 PRO 5 37 48 28 58.3 -0.0 .
1 73 ARG 7 29 53 20 37.7 -1.1 >sigma
1 74 PHE 7 76 85 53 62.4 0.2 .
1 75 VAL 5 49 64 31 48.4 -0.6 .
1 76 VAL 5 61 59 35 59.3 0.0 .
1 77 TYR 6 78 61 42 68.9 0.5 .
1 78 SER 4 49 31 26 83.9 1.3 >sigma
1 79 TYR 6 61 57 39 68.4 0.5 .
1 80 LYS 7 42 38 25 65.8 0.3 .
1 81 TYR 6 66 43 35 81.4 1.1 >sigma
1 82 VAL 5 33 31 18 58.1 -0.1 .
1 83 HIS 6 40 27 19 70.4 0.6 .
1 84 ASP 4 9 15 4 26.7 -1.7 >sigma
1 85 ASP 4 7 13 4 30.8 -1.5 >sigma
1 86 GLY 3 15 10 7 70.0 0.6 .
1 87 ARG 7 30 18 15 83.3 1.2 >sigma
1 88 VAL 5 45 36 25 69.4 0.5 .
1 89 SER 4 22 12 12 100.0 2.1 >sigma
1 90 TYR 6 41 30 26 86.7 1.4 >sigma
1 91 PRO 5 33 33 23 69.7 0.5 .
1 92 LEU 7 43 40 22 55.0 -0.2 .
1 93 CYS 4 32 24 18 75.0 0.8 .
1 94 PHE 7 85 79 54 68.4 0.5 .
1 95 ILE 6 63 56 32 57.1 -0.1 .
1 96 PHE 7 57 68 39 57.4 -0.1 .
1 97 SER 4 36 32 19 59.4 0.0 .
1 98 SER 4 14 19 11 57.9 -0.1 .
1 99 PRO 5 35 33 17 51.5 -0.4 .
1 100 VAL 5 25 19 12 63.2 0.2 .
1 101 GLY 3 15 15 10 66.7 0.4 .
1 102 CYS 4 35 27 16 59.3 0.0 .
1 103 LYS 7 39 30 21 70.0 0.6 .
1 104 PRO 5 21 17 12 70.6 0.6 .
1 105 GLU 5 19 22 11 50.0 -0.5 .
1 106 GLN 7 45 44 27 61.4 0.1 .
1 107 GLN 7 42 40 21 52.5 -0.3 .
1 108 MET 6 32 28 16 57.1 -0.1 .
1 109 MET 6 56 44 27 61.4 0.1 .
1 110 TYR 6 57 64 35 54.7 -0.2 .
1 111 ALA 3 39 29 20 69.0 0.5 .
1 112 GLY 3 25 20 14 70.0 0.6 .
1 113 SER 4 40 27 18 66.7 0.4 .
1 114 LYS 7 53 62 34 54.8 -0.2 .
1 115 ASN 6 27 18 13 72.2 0.7 .
1 116 ARG 7 32 33 14 42.4 -0.9 .
1 117 LEU 7 72 74 41 55.4 -0.2 .
1 118 VAL 5 60 59 42 71.2 0.6 .
1 119 GLN 7 23 19 10 52.6 -0.3 .
1 120 THR 4 23 29 12 41.4 -0.9 .
1 121 ALA 3 42 34 20 58.8 -0.0 .
1 122 GLU 5 22 17 8 47.1 -0.6 .
1 123 LEU 7 40 53 25 47.2 -0.6 .
1 124 THR 4 12 11 7 63.6 0.2 .
1 125 LYS 7 27 30 17 56.7 -0.1 .
1 126 VAL 5 30 28 18 64.3 0.3 .
1 127 PHE 7 45 52 30 57.7 -0.1 .
1 128 GLU 5 20 22 15 68.2 0.5 .
1 129 ILE 6 52 56 36 64.3 0.3 .
1 130 ARG 7 17 18 11 61.1 0.1 .
1 131 THR 4 30 26 19 73.1 0.7 .
1 132 THR 4 38 35 23 65.7 0.3 .
1 133 ASP 4 17 17 11 64.7 0.3 .
1 134 ASP 4 19 23 15 65.2 0.3 .
1 135 LEU 7 70 68 40 58.8 -0.0 .
1 136 THR 4 39 22 14 63.6 0.2 .
1 137 GLU 5 43 31 22 71.0 0.6 .
1 138 THR 4 35 25 15 60.0 0.0 .
1 139 TRP 10 66 54 35 64.8 0.3 .
1 140 LEU 7 71 62 34 54.8 -0.2 .
1 141 LYS 7 54 41 27 65.9 0.3 .
1 142 GLU 5 30 23 14 60.9 0.1 .
1 143 LYS 7 23 44 13 29.5 -1.5 >sigma
1 144 LEU 7 62 63 36 57.1 -0.1 .
1 145 ALA 3 28 19 14 73.7 0.7 .
1 146 SER 4 8 7 5 71.4 0.6 .
1 147 GLY 3 9 5 4 80.0 1.1 >sigma
1 148 PRO 5 6 5 2 40.0 -1.0 .
1 149 SER 4 2 7 1 14.3 -2.3 >sigma
1 150 SER 4 1 6 1 16.7 -2.2 >sigma
1 151 GLY 3 1 2 1 50.0 -0.5 .
stop_
save_
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