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 |
|
|
438419 |
2k4q   |
15807 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k4q
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 156
_NOE_completeness_stats.Total_atom_count 2329
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 814
_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 42.4
_NOE_completeness_stats.Constraint_unexpanded_count 1613
_NOE_completeness_stats.Constraint_count 1613
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1546
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 378
_NOE_completeness_stats.Constraint_surplus_count 121
_NOE_completeness_stats.Constraint_observed_count 1114
_NOE_completeness_stats.Constraint_expected_count 1451
_NOE_completeness_stats.Constraint_matched_count 615
_NOE_completeness_stats.Constraint_unmatched_count 499
_NOE_completeness_stats.Constraint_exp_nonobs_count 836
_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 538 602 313 52.0 1.0 >sigma
medium-range 141 195 68 34.9 -0.6 .
long-range 435 654 234 35.8 -0.5 .
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 15 11 0 1 3 4 3 0 0 0 . 0 73.3 73.3
shell 2.00 2.50 188 138 1 23 70 25 11 5 3 0 . 0 73.4 73.4
shell 2.50 3.00 252 150 0 7 51 48 30 12 2 0 . 0 59.5 65.7
shell 3.00 3.50 379 148 0 0 9 53 62 17 4 3 . 0 39.1 53.6
shell 3.50 4.00 617 168 0 0 0 33 88 33 10 4 . 0 27.2 42.4
shell 4.00 4.50 1107 248 0 0 0 5 73 118 44 8 . 0 22.4 33.7
shell 4.50 5.00 1438 156 0 0 0 2 9 68 54 23 . 0 10.8 25.5
shell 5.00 5.50 1696 82 0 0 0 0 0 5 38 39 . 0 4.8 19.3
shell 5.50 6.00 1984 12 0 0 0 0 0 1 8 3 . 0 0.6 14.5
shell 6.00 6.50 2205 0 0 0 0 0 0 0 0 0 . 0 0.0 11.3
shell 6.50 7.00 2524 1 0 0 0 0 0 0 1 0 . 0 0.0 9.0
shell 7.00 7.50 2588 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 7.50 8.00 2946 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 8.00 8.50 3120 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 8.50 9.00 3360 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
sums . . 24419 1114 1 31 133 170 276 259 164 80 . 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 -2.1 >sigma
1 2 ALA 3 0 5 0 0.0 -2.1 >sigma
1 3 MET 6 2 8 2 25.0 -0.9 .
1 4 MET 6 2 12 2 16.7 -1.3 >sigma
1 5 PRO 5 3 14 3 21.4 -1.1 >sigma
1 6 VAL 5 3 16 3 18.8 -1.2 >sigma
1 7 PRO 5 1 9 1 11.1 -1.6 >sigma
1 8 ASN 6 5 9 4 44.4 -0.0 .
1 9 PRO 5 7 11 5 45.5 0.0 .
1 10 THR 4 5 9 4 44.4 -0.0 .
1 11 MET 6 9 12 6 50.0 0.3 .
1 12 PRO 5 9 9 5 55.6 0.5 .
1 13 VAL 5 6 10 3 30.0 -0.7 .
1 14 LYS 7 8 10 5 50.0 0.3 .
1 15 GLY 3 10 7 6 85.7 2.0 >sigma
1 16 ALA 3 10 6 5 83.3 1.8 >sigma
1 17 GLY 3 6 6 4 66.7 1.0 >sigma
1 18 THR 4 15 18 10 55.6 0.5 .
1 19 THR 4 32 26 20 76.9 1.5 >sigma
1 20 LEU 7 50 66 22 33.3 -0.5 .
1 21 TRP 10 37 41 15 36.6 -0.4 .
1 22 VAL 5 42 41 23 56.1 0.5 .
1 23 TYR 6 9 24 3 12.5 -1.5 >sigma
1 24 LYS 7 0 9 0 0.0 -2.1 >sigma
1 25 GLY 3 0 7 0 0.0 -2.1 >sigma
1 26 SER 4 2 5 1 20.0 -1.2 >sigma
1 27 GLY 3 2 5 1 20.0 -1.2 >sigma
1 28 ASP 4 0 7 0 0.0 -2.1 >sigma
1 29 PRO 5 0 11 0 0.0 -2.1 >sigma
1 30 TYR 6 15 21 6 28.6 -0.8 .
1 31 ALA 3 15 12 8 66.7 1.0 >sigma
1 32 ASN 6 24 12 10 83.3 1.8 >sigma
1 33 PRO 5 10 21 6 28.6 -0.8 .
1 34 LEU 7 12 11 5 45.5 0.0 .
1 35 SER 4 12 11 6 54.5 0.5 .
1 36 ASP 4 1 10 1 10.0 -1.6 >sigma
1 37 VAL 5 0 12 0 0.0 -2.1 >sigma
1 38 ASP 4 0 9 0 0.0 -2.1 >sigma
1 39 TRP 10 11 24 6 25.0 -0.9 .
1 40 SER 4 23 16 10 62.5 0.9 .
1 41 ARG 7 22 19 8 42.1 -0.1 .
1 42 LEU 7 29 53 17 32.1 -0.6 .
1 43 ALA 3 22 20 9 45.0 0.0 .
1 44 LYS 7 24 20 11 55.0 0.5 .
1 45 VAL 5 36 49 18 36.7 -0.4 .
1 46 LYS 7 17 28 13 46.4 0.1 .
1 47 ASP 4 16 16 11 68.8 1.1 >sigma
1 48 LEU 7 20 37 7 18.9 -1.2 >sigma
1 49 THR 4 24 21 13 61.9 0.8 .
1 50 PRO 5 10 12 4 33.3 -0.5 .
1 51 GLY 3 11 9 8 88.9 2.1 >sigma
1 52 GLU 5 12 13 9 69.2 1.2 >sigma
1 53 LEU 7 22 30 9 30.0 -0.7 .
1 54 THR 4 13 12 9 75.0 1.4 >sigma
1 55 ALA 3 14 17 7 41.2 -0.2 .
1 56 GLU 5 10 6 5 83.3 1.8 >sigma
1 57 SER 4 12 10 6 60.0 0.7 .
1 58 TYR 6 7 5 4 80.0 1.7 >sigma
1 59 ASP 4 5 6 4 66.7 1.0 >sigma
1 60 ASP 4 4 8 3 37.5 -0.3 .
1 61 SER 4 6 6 4 66.7 1.0 >sigma
1 62 TYR 6 8 10 5 50.0 0.3 .
1 63 LEU 7 14 9 5 55.6 0.5 .
1 64 ASP 4 12 7 3 42.9 -0.1 .
1 65 ASP 4 5 6 3 50.0 0.3 .
1 66 GLU 5 8 6 4 66.7 1.0 >sigma
1 67 ASP 4 10 7 4 57.1 0.6 .
1 68 ALA 3 13 5 5 100.0 2.6 >sigma
1 69 ASP 4 8 6 4 66.7 1.0 >sigma
1 70 TRP 10 12 10 7 70.0 1.2 >sigma
1 71 THR 4 7 10 6 60.0 0.7 .
1 72 ALA 3 7 10 6 60.0 0.7 .
1 73 THR 4 5 8 3 37.5 -0.3 .
1 74 GLY 3 4 5 2 40.0 -0.2 .
1 75 GLN 7 7 5 4 80.0 1.7 >sigma
1 76 GLY 3 6 6 4 66.7 1.0 >sigma
1 77 GLN 7 4 6 2 33.3 -0.5 .
1 78 LYS 7 5 7 2 28.6 -0.8 .
1 79 SER 4 10 14 4 28.6 -0.8 .
1 80 ALA 3 15 14 6 42.9 -0.1 .
1 81 GLY 3 12 10 5 50.0 0.3 .
1 82 ASP 4 21 20 14 70.0 1.2 >sigma
1 83 THR 4 33 33 19 57.6 0.6 .
1 84 SER 4 27 27 16 59.3 0.7 .
1 85 PHE 7 37 53 17 32.1 -0.6 .
1 86 THR 4 31 37 23 62.2 0.8 .
1 87 LEU 7 35 52 20 38.5 -0.3 .
1 88 ALA 3 21 26 10 38.5 -0.3 .
1 89 TRP 10 33 35 20 57.1 0.6 .
1 90 MET 6 20 27 10 37.0 -0.4 .
1 91 PRO 5 10 18 5 27.8 -0.8 .
1 92 GLY 3 3 6 0 0.0 -2.1 >sigma
1 93 GLU 5 3 14 2 14.3 -1.4 >sigma
1 94 GLN 7 9 11 8 72.7 1.3 >sigma
1 95 GLY 3 14 21 12 57.1 0.6 .
1 96 GLN 7 23 22 14 63.6 0.9 .
1 97 GLN 7 16 21 13 61.9 0.8 .
1 98 ALA 3 8 20 8 40.0 -0.2 .
1 99 LEU 7 9 28 5 17.9 -1.3 >sigma
1 100 LEU 7 12 19 6 31.6 -0.6 .
1 101 ALA 3 11 20 8 40.0 -0.2 .
1 102 TRP 10 22 42 14 33.3 -0.5 .
1 103 PHE 7 27 35 16 45.7 0.1 .
1 104 ASN 6 15 15 9 60.0 0.7 .
1 105 GLU 5 18 20 10 50.0 0.3 .
1 106 GLY 3 4 10 3 30.0 -0.7 .
1 107 ASP 4 9 11 6 54.5 0.5 .
1 108 THR 4 9 18 7 38.9 -0.3 .
1 109 ARG 7 20 26 10 38.5 -0.3 .
1 110 ALA 3 20 21 9 42.9 -0.1 .
1 111 TYR 6 24 45 12 26.7 -0.9 .
1 112 LYS 7 21 45 11 24.4 -1.0 .
1 113 ILE 6 48 60 23 38.3 -0.3 .
1 114 ARG 7 17 24 9 37.5 -0.3 .
1 115 PHE 7 26 38 12 31.6 -0.6 .
1 116 PRO 5 5 13 3 23.1 -1.0 >sigma
1 117 ASN 6 13 17 9 52.9 0.4 .
1 118 GLY 3 12 9 5 55.6 0.5 .
1 119 THR 4 15 15 8 53.3 0.4 .
1 120 VAL 5 29 25 11 44.0 -0.0 .
1 121 ASP 4 27 19 12 63.2 0.9 .
1 122 VAL 5 22 28 8 28.6 -0.8 .
1 123 PHE 7 21 23 8 34.8 -0.5 .
1 124 ARG 7 24 25 12 48.0 0.2 .
1 125 GLY 3 10 15 5 33.3 -0.5 .
1 126 TRP 10 12 28 6 21.4 -1.1 >sigma
1 127 VAL 5 27 40 16 40.0 -0.2 .
1 128 SER 4 2 16 2 12.5 -1.5 >sigma
1 129 SER 4 13 19 8 42.1 -0.1 .
1 130 ILE 6 27 48 17 35.4 -0.4 .
1 131 GLY 3 6 7 5 71.4 1.3 >sigma
1 132 LYS 7 6 8 5 62.5 0.9 .
1 133 ALA 3 11 23 9 39.1 -0.3 .
1 134 VAL 5 17 13 9 69.2 1.2 >sigma
1 135 THR 4 19 19 10 52.6 0.4 .
1 136 ALA 3 18 17 9 52.9 0.4 .
1 137 LYS 7 18 14 7 50.0 0.3 .
1 138 GLU 5 14 12 8 66.7 1.0 >sigma
1 139 VAL 5 30 30 16 53.3 0.4 .
1 140 ILE 6 33 39 18 46.2 0.1 .
1 141 THR 4 20 22 13 59.1 0.7 .
1 142 ARG 7 17 32 12 37.5 -0.3 .
1 143 THR 4 15 18 8 44.4 -0.0 .
1 144 VAL 5 34 48 18 37.5 -0.3 .
1 145 LYS 7 33 44 23 52.3 0.4 .
1 146 VAL 5 29 42 17 40.5 -0.2 .
1 147 THR 4 19 26 11 42.3 -0.1 .
1 148 ASN 6 17 23 10 43.5 -0.1 .
1 149 VAL 5 11 17 6 35.3 -0.4 .
1 150 GLY 3 4 8 2 25.0 -0.9 .
1 151 ARG 7 8 11 6 54.5 0.5 .
1 152 PRO 5 9 11 8 72.7 1.3 >sigma
1 153 SER 4 6 7 6 85.7 2.0 >sigma
1 154 MET 6 5 8 4 50.0 0.3 .
1 155 ALA 3 5 8 3 37.5 -0.3 .
1 156 GLU 5 3 3 2 66.7 1.0 >sigma
stop_
save_
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