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 |
|
|
381655 |
1j57   |
5261 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1j57
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 143
_NOE_completeness_stats.Total_atom_count 2235
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 775
_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 43.0
_NOE_completeness_stats.Constraint_unexpanded_count 4422
_NOE_completeness_stats.Constraint_count 6236
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3462
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 96
_NOE_completeness_stats.Constraint_intraresidue_count 1254
_NOE_completeness_stats.Constraint_surplus_count 974
_NOE_completeness_stats.Constraint_observed_count 3912
_NOE_completeness_stats.Constraint_expected_count 3015
_NOE_completeness_stats.Constraint_matched_count 1296
_NOE_completeness_stats.Constraint_unmatched_count 2616
_NOE_completeness_stats.Constraint_exp_nonobs_count 1719
_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 1059 737 462 62.7 1.0 >sigma
medium-range 1052 698 284 40.7 -0.3 .
long-range 1801 1580 550 34.8 -0.7 .
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 2.00 199 93 5 8 19 18 6 10 11 5 . 11 46.7 46.7
shell 2.00 2.50 362 216 12 44 42 23 23 21 19 10 . 22 59.7 55.1
shell 2.50 3.00 524 254 0 26 37 49 31 32 25 15 . 39 48.5 51.9
shell 3.00 3.50 781 331 5 8 41 50 49 54 36 27 . 61 42.4 47.9
shell 3.50 4.00 1149 402 2 11 19 34 38 69 54 44 . 131 35.0 43.0
shell 4.00 4.50 1792 566 1 3 23 29 40 72 78 74 . 246 31.6 38.7
shell 4.50 5.00 2186 518 0 6 11 21 30 55 72 67 . 256 23.7 34.0
shell 5.00 5.50 2486 413 0 3 8 11 11 32 56 53 . 239 16.6 29.5
shell 5.50 6.00 2958 365 0 2 7 8 12 28 26 35 . 247 12.3 25.4
shell 6.00 6.50 3334 276 1 2 1 16 8 16 23 16 . 193 8.3 21.8
shell 6.50 7.00 3513 148 0 1 3 6 5 14 19 22 . 78 4.2 18.6
shell 7.00 7.50 3859 103 1 0 1 1 4 6 9 13 . 68 2.7 15.9
shell 7.50 8.00 4232 82 0 0 1 4 4 5 17 7 . 44 1.9 13.8
shell 8.00 8.50 4465 42 0 0 0 2 0 5 4 4 . 27 0.9 12.0
shell 8.50 9.00 4724 36 0 0 0 0 2 5 6 5 . 18 0.8 10.5
sums . . 36564 3845 27 114 213 272 263 424 455 397 . 1,680 . .
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 MET 6 0 7 0 0.0 -2.5 >sigma
1 2 HIS 6 0 16 0 0.0 -2.5 >sigma
1 3 HIS 6 0 14 0 0.0 -2.5 >sigma
1 4 HIS 6 0 18 0 0.0 -2.5 >sigma
1 5 HIS 6 0 9 0 0.0 -2.5 >sigma
1 6 HIS 6 0 11 0 0.0 -2.5 >sigma
1 7 HIS 6 0 13 0 0.0 -2.5 >sigma
1 8 GLY 3 1 4 1 25.0 -1.1 >sigma
1 9 SER 4 3 8 2 25.0 -1.1 >sigma
1 10 THR 4 17 6 4 66.7 1.4 >sigma
1 11 LYS 7 80 63 18 28.6 -0.8 .
1 12 THR 4 36 39 11 28.2 -0.9 .
1 13 ASN 6 57 46 14 30.4 -0.7 .
1 14 SER 4 48 19 12 63.2 1.2 >sigma
1 15 GLU 5 63 41 27 65.9 1.3 >sigma
1 16 ILE 6 120 88 32 36.4 -0.4 .
1 17 LEU 7 89 49 23 46.9 0.2 .
1 18 GLU 5 42 31 15 48.4 0.3 .
1 19 GLN 7 86 68 27 39.7 -0.2 .
1 20 LEU 7 134 99 43 43.4 0.0 .
1 21 LYS 7 114 46 26 56.5 0.8 .
1 22 GLN 7 59 15 11 73.3 1.7 >sigma
1 23 ALA 3 53 25 14 56.0 0.7 .
1 24 SER 4 73 41 21 51.2 0.5 .
1 25 ASP 4 54 18 8 44.4 0.1 .
1 26 GLY 3 23 11 6 54.5 0.7 .
1 27 LEU 7 60 35 13 37.1 -0.3 .
1 28 LEU 7 57 38 17 44.7 0.1 .
1 29 PHE 7 59 37 9 24.3 -1.1 >sigma
1 30 MET 6 45 45 9 20.0 -1.3 >sigma
1 31 SER 4 28 46 16 34.8 -0.5 .
1 32 GLU 5 57 45 23 51.1 0.5 .
1 33 SER 4 60 19 14 73.7 1.8 >sigma
1 34 GLU 5 40 22 8 36.4 -0.4 .
1 35 TYR 6 57 43 20 46.5 0.2 .
1 36 PRO 5 28 33 14 42.4 -0.0 .
1 37 PHE 7 107 56 29 51.8 0.5 .
1 38 GLU 5 58 21 15 71.4 1.6 >sigma
1 39 VAL 5 101 67 31 46.3 0.2 .
1 40 PHE 7 69 50 25 50.0 0.4 .
1 41 LEU 7 53 49 16 32.7 -0.6 .
1 42 TRP 10 79 78 31 39.7 -0.2 .
1 43 GLU 5 20 21 9 42.9 -0.0 .
1 44 GLY 3 9 24 8 33.3 -0.6 .
1 45 SER 4 39 50 14 28.0 -0.9 .
1 46 ALA 3 39 26 13 50.0 0.4 .
1 47 PRO 5 0 18 0 0.0 -2.5 >sigma
1 48 PRO 5 30 37 14 37.8 -0.3 .
1 49 VAL 5 26 22 12 54.5 0.7 .
1 50 THR 4 25 20 9 45.0 0.1 .
1 51 HIS 6 0 16 0 0.0 -2.5 >sigma
1 52 GLU 5 25 45 8 17.8 -1.5 >sigma
1 53 ILE 6 74 62 26 41.9 -0.1 .
1 54 VAL 5 84 63 31 49.2 0.3 .
1 55 LEU 7 96 109 34 31.2 -0.7 .
1 56 GLN 7 79 53 23 43.4 0.0 .
1 57 GLN 7 46 42 21 50.0 0.4 .
1 58 THR 4 31 25 12 48.0 0.3 .
1 59 GLY 3 23 20 7 35.0 -0.5 .
1 60 HIS 6 42 42 16 38.1 -0.3 .
1 61 GLY 3 31 38 11 28.9 -0.8 .
1 62 GLN 7 51 48 18 37.5 -0.3 .
1 63 ASP 4 20 15 8 53.3 0.6 .
1 64 ALA 3 31 26 16 61.5 1.1 >sigma
1 65 PRO 5 43 39 24 61.5 1.1 >sigma
1 66 PHE 7 73 63 17 27.0 -0.9 .
1 67 LYS 7 55 30 11 36.7 -0.4 .
1 68 VAL 5 65 59 21 35.6 -0.4 .
1 69 VAL 5 77 60 32 53.3 0.6 .
1 70 ASP 4 60 26 16 61.5 1.1 >sigma
1 71 ILE 6 139 79 39 49.4 0.4 .
1 72 ASP 4 48 18 13 72.2 1.7 >sigma
1 73 SER 4 35 28 18 64.3 1.2 >sigma
1 74 PHE 7 88 82 37 45.1 0.1 .
1 75 PHE 7 110 65 36 55.4 0.7 .
1 76 SER 4 40 21 11 52.4 0.5 .
1 77 ARG 7 24 32 10 31.3 -0.7 .
1 78 ALA 3 34 32 17 53.1 0.6 .
1 79 THR 4 41 26 18 69.2 1.5 >sigma
1 80 THR 4 16 22 7 31.8 -0.7 .
1 81 PRO 5 40 55 15 27.3 -0.9 .
1 82 GLN 7 44 34 17 50.0 0.4 .
1 83 ASP 4 24 23 8 34.8 -0.5 .
1 84 TRP 10 38 25 15 60.0 1.0 .
1 85 TYR 6 92 56 32 57.1 0.8 .
1 86 GLU 5 44 38 14 36.8 -0.4 .
1 87 ASP 4 24 13 10 76.9 1.9 >sigma
1 88 GLU 5 39 23 11 47.8 0.3 .
1 89 GLU 5 63 53 23 43.4 0.0 .
1 90 ASN 6 70 37 18 48.6 0.3 .
1 91 ALA 3 42 18 13 72.2 1.7 >sigma
1 92 VAL 5 72 40 31 77.5 2.0 >sigma
1 93 VAL 5 85 58 32 55.2 0.7 .
1 94 ALA 3 45 31 16 51.6 0.5 .
1 95 LYS 7 54 40 21 52.5 0.5 .
1 96 PHE 7 56 41 21 51.2 0.5 .
1 97 GLN 7 65 54 28 51.9 0.5 .
1 98 LYS 7 56 39 14 35.9 -0.4 .
1 99 LEU 7 69 33 15 45.5 0.1 .
1 100 LEU 7 91 70 23 32.9 -0.6 .
1 101 GLU 5 89 52 27 51.9 0.5 .
1 102 VAL 5 76 35 23 65.7 1.3 >sigma
1 103 ILE 6 63 37 19 51.4 0.5 .
1 104 LYS 7 110 70 30 42.9 -0.0 .
1 105 SER 4 76 43 19 44.2 0.1 .
1 106 ASN 6 96 42 21 50.0 0.4 .
1 107 LEU 7 79 88 26 29.5 -0.8 .
1 108 LYS 7 53 53 18 34.0 -0.5 .
1 109 ASN 6 58 38 19 50.0 0.4 .
1 110 PRO 5 74 80 24 30.0 -0.8 .
1 111 GLN 7 66 38 15 39.5 -0.2 .
1 112 VAL 5 97 74 43 58.1 0.9 .
1 113 TYR 6 105 85 47 55.3 0.7 .
1 114 ARG 7 92 105 33 31.4 -0.7 .
1 115 LEU 7 93 71 26 36.6 -0.4 .
1 116 GLY 3 39 27 18 66.7 1.4 >sigma
1 117 GLU 5 46 30 17 56.7 0.8 .
1 118 VAL 5 41 28 16 57.1 0.8 .
1 119 GLU 5 67 34 21 61.8 1.1 >sigma
1 120 LEU 7 88 79 32 40.5 -0.2 .
1 121 ASP 4 35 18 13 72.2 1.7 >sigma
1 122 VAL 5 74 63 32 50.8 0.4 .
1 123 TYR 6 97 60 39 65.0 1.3 >sigma
1 124 VAL 5 103 77 38 49.4 0.4 .
1 125 ILE 6 110 84 36 42.9 -0.0 .
1 126 GLY 3 47 32 15 46.9 0.2 .
1 127 GLU 5 56 55 19 34.5 -0.5 .
1 128 THR 4 33 34 12 35.3 -0.5 .
1 129 PRO 5 37 64 12 18.8 -1.4 >sigma
1 130 ALA 3 37 22 9 40.9 -0.1 .
1 131 GLY 3 20 15 6 40.0 -0.2 .
1 132 ASN 6 47 55 18 32.7 -0.6 .
1 133 LEU 7 71 81 15 18.5 -1.4 >sigma
1 134 ALA 3 60 50 17 34.0 -0.5 .
1 135 GLY 3 40 42 16 38.1 -0.3 .
1 136 ILE 6 104 92 41 44.6 0.1 .
1 137 SER 4 53 32 21 65.6 1.3 >sigma
1 138 THR 4 59 34 21 61.8 1.1 >sigma
1 139 LYS 7 48 56 18 32.1 -0.6 .
1 140 VAL 5 75 70 28 40.0 -0.2 .
1 141 VAL 5 61 44 27 61.4 1.1 >sigma
1 142 GLU 5 39 40 18 45.0 0.1 .
1 143 THR 4 18 27 8 29.6 -0.8 .
stop_
save_
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