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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529066 |
2rrk   |
11422 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rrk
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 140
_NOE_completeness_stats.Total_atom_count 2168
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 758
_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 58.4
_NOE_completeness_stats.Constraint_unexpanded_count 3275
_NOE_completeness_stats.Constraint_count 3275
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2296
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 70
_NOE_completeness_stats.Constraint_intraresidue_count 547
_NOE_completeness_stats.Constraint_surplus_count 268
_NOE_completeness_stats.Constraint_observed_count 2390
_NOE_completeness_stats.Constraint_expected_count 2076
_NOE_completeness_stats.Constraint_matched_count 1213
_NOE_completeness_stats.Constraint_unmatched_count 1177
_NOE_completeness_stats.Constraint_exp_nonobs_count 863
_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 814 595 415 69.7 0.9 .
medium-range 492 372 221 59.4 -0.1 .
long-range 1084 1109 577 52.0 -0.8 .
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 29 0 11 4 8 5 1 0 0 . 0 74.4 74.4
shell 2.00 2.50 238 206 0 38 98 37 18 13 2 0 . 0 86.6 84.8
shell 2.50 3.00 396 282 0 23 44 108 74 25 8 0 . 0 71.2 76.8
shell 3.00 3.50 534 293 0 7 13 81 108 54 28 2 . 0 54.9 67.1
shell 3.50 4.00 869 403 0 0 0 33 147 142 58 23 . 0 46.4 58.4
shell 4.00 4.50 1416 509 0 0 0 3 51 229 157 69 . 0 35.9 49.3
shell 4.50 5.00 1858 420 0 0 0 0 3 79 196 140 . 2 22.6 40.0
shell 5.00 5.50 2203 182 0 0 0 0 0 3 33 146 . 0 8.3 30.8
shell 5.50 6.00 2633 66 0 0 0 0 0 0 5 60 . 1 2.5 23.5
shell 6.00 6.50 2810 0 0 0 0 0 0 0 0 0 . 0 0.0 18.4
shell 6.50 7.00 3180 0 0 0 0 0 0 0 0 0 . 0 0.0 14.8
shell 7.00 7.50 3588 0 0 0 0 0 0 0 0 0 . 0 0.0 12.1
shell 7.50 8.00 3805 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 8.00 8.50 3919 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 8.50 9.00 4403 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
sums . . 31891 2390 0 79 159 270 406 546 487 440 . 3 . .
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 -2.9 >sigma
1 2 PRO 5 0 6 0 0.0 -2.9 >sigma
1 3 LEU 7 0 8 0 0.0 -2.9 >sigma
1 4 GLY 3 0 7 0 0.0 -2.9 >sigma
1 5 SER 4 0 7 0 0.0 -2.9 >sigma
1 6 MET 6 11 13 6 46.2 -0.6 .
1 7 LYS 7 14 13 8 61.5 0.1 .
1 8 MET 6 28 22 17 77.3 0.9 .
1 9 ILE 6 44 51 27 52.9 -0.3 .
1 10 GLU 5 43 24 18 75.0 0.8 .
1 11 VAL 5 48 46 25 54.3 -0.2 .
1 12 VAL 5 78 52 35 67.3 0.4 .
1 13 ALA 3 38 30 20 66.7 0.4 .
1 14 ALA 3 40 31 18 58.1 -0.1 .
1 15 ILE 6 63 63 39 61.9 0.1 .
1 16 ILE 6 49 57 24 42.1 -0.9 .
1 17 GLU 5 38 36 18 50.0 -0.5 .
1 18 ARG 7 28 23 11 47.8 -0.6 .
1 19 ASP 4 22 12 10 83.3 1.2 >sigma
1 20 GLY 3 20 14 11 78.6 1.0 .
1 21 LYS 7 66 36 31 86.1 1.3 >sigma
1 22 ILE 6 74 66 40 60.6 0.1 .
1 23 LEU 7 65 52 28 53.8 -0.3 .
1 24 LEU 7 90 49 36 73.5 0.7 .
1 25 ALA 3 47 28 18 64.3 0.3 .
1 26 GLN 7 36 35 22 62.9 0.2 .
1 27 ARG 7 17 23 7 30.4 -1.4 >sigma
1 28 PRO 5 26 31 13 41.9 -0.9 .
1 29 ALA 3 20 13 10 76.9 0.9 .
1 30 GLN 7 10 10 6 60.0 0.0 .
1 31 SER 4 19 22 9 40.9 -0.9 .
1 32 ASP 4 7 9 1 11.1 -2.4 >sigma
1 33 GLN 7 18 19 6 31.6 -1.4 >sigma
1 34 ALA 3 12 13 6 46.2 -0.6 .
1 35 GLY 3 11 12 6 50.0 -0.5 .
1 36 LEU 7 34 32 19 59.4 0.0 .
1 37 TRP 10 37 59 19 32.2 -1.3 >sigma
1 38 GLU 5 31 26 16 61.5 0.1 .
1 39 PHE 7 27 52 13 25.0 -1.7 >sigma
1 40 ALA 3 35 20 13 65.0 0.3 .
1 41 GLY 3 34 21 16 76.2 0.8 .
1 42 GLY 3 24 15 13 86.7 1.4 >sigma
1 43 LYS 7 39 31 18 58.1 -0.1 .
1 44 VAL 5 58 42 31 73.8 0.7 .
1 45 GLU 5 20 23 7 30.4 -1.4 >sigma
1 46 PRO 5 14 12 7 58.3 -0.0 .
1 47 ASP 4 13 12 8 66.7 0.4 .
1 48 GLU 5 34 29 16 55.2 -0.2 .
1 49 SER 4 30 20 14 70.0 0.5 .
1 50 GLN 7 28 23 19 82.6 1.2 >sigma
1 51 ARG 7 43 35 24 68.6 0.5 .
1 52 GLN 7 40 32 23 71.9 0.6 .
1 53 ALA 3 45 34 22 64.7 0.3 .
1 54 LEU 7 65 67 42 62.7 0.2 .
1 55 VAL 5 44 39 23 59.0 -0.0 .
1 56 ARG 7 27 39 18 46.2 -0.6 .
1 57 GLU 5 43 40 24 60.0 0.0 .
1 58 LEU 7 70 77 36 46.8 -0.6 .
1 59 ARG 7 38 27 15 55.6 -0.2 .
1 60 GLU 5 27 20 15 75.0 0.8 .
1 61 GLU 5 46 32 22 68.8 0.5 .
1 62 LEU 7 79 67 37 55.2 -0.2 .
1 63 GLY 3 26 15 8 53.3 -0.3 .
1 64 ILE 6 88 74 48 64.9 0.3 .
1 65 GLU 5 30 21 15 71.4 0.6 .
1 66 ALA 3 38 35 21 60.0 0.0 .
1 67 THR 4 23 18 11 61.1 0.1 .
1 68 VAL 5 50 44 26 59.1 -0.0 .
1 69 GLY 3 21 15 10 66.7 0.4 .
1 70 GLU 5 17 17 9 52.9 -0.3 .
1 71 TYR 6 13 12 7 58.3 -0.0 .
1 72 VAL 5 52 49 34 69.4 0.5 .
1 73 ALA 3 33 19 15 78.9 1.0 .
1 74 SER 4 23 13 12 92.3 1.6 >sigma
1 75 HIS 6 44 27 22 81.5 1.1 >sigma
1 76 GLN 7 23 19 10 52.6 -0.3 .
1 77 ARG 7 36 44 18 40.9 -0.9 .
1 78 GLU 5 43 27 21 77.8 0.9 .
1 79 VAL 5 49 36 24 66.7 0.4 .
1 80 SER 4 12 7 6 85.7 1.3 >sigma
1 81 GLY 3 13 8 6 75.0 0.8 .
1 82 ARG 7 40 33 18 54.5 -0.2 .
1 83 ILE 6 66 42 34 81.0 1.1 >sigma
1 84 ILE 6 55 62 34 54.8 -0.2 .
1 85 HIS 6 39 26 17 65.4 0.3 .
1 86 LEU 7 63 50 27 54.0 -0.3 .
1 87 HIS 6 34 20 17 85.0 1.3 >sigma
1 88 ALA 3 49 28 23 82.1 1.1 >sigma
1 89 TRP 10 33 25 15 60.0 0.0 .
1 90 HIS 6 25 34 14 41.2 -0.9 .
1 91 VAL 5 23 48 9 18.8 -2.0 >sigma
1 92 PRO 5 27 26 14 53.8 -0.3 .
1 93 ASP 4 27 19 12 63.2 0.2 .
1 94 PHE 7 36 44 19 43.2 -0.8 .
1 95 HIS 6 24 12 12 100.0 2.0 >sigma
1 96 GLY 3 12 7 6 85.7 1.3 >sigma
1 97 THR 4 22 13 11 84.6 1.3 >sigma
1 98 LEU 7 28 48 18 37.5 -1.1 >sigma
1 99 GLN 7 36 23 16 69.6 0.5 .
1 100 ALA 3 32 26 21 80.8 1.1 >sigma
1 101 HIS 6 20 18 10 55.6 -0.2 .
1 102 GLU 5 12 16 3 18.8 -2.0 >sigma
1 103 HIS 6 26 29 15 51.7 -0.4 .
1 104 GLN 7 24 20 15 75.0 0.8 .
1 105 ALA 3 31 22 20 90.9 1.6 >sigma
1 106 LEU 7 53 42 23 54.8 -0.2 .
1 107 VAL 5 45 32 20 62.5 0.2 .
1 108 TRP 10 33 18 15 83.3 1.2 >sigma
1 109 CYS 4 45 24 17 70.8 0.6 .
1 110 SER 4 40 28 22 78.6 1.0 .
1 111 PRO 5 45 51 29 56.9 -0.1 .
1 112 GLU 5 24 22 13 59.1 -0.0 .
1 113 GLU 5 33 31 21 67.7 0.4 .
1 114 ALA 3 56 36 27 75.0 0.8 .
1 115 LEU 7 62 52 31 59.6 0.0 .
1 116 GLN 7 24 15 12 80.0 1.0 >sigma
1 117 TYR 6 41 37 21 56.8 -0.1 .
1 118 PRO 5 26 27 15 55.6 -0.2 .
1 119 LEU 7 65 62 35 56.5 -0.1 .
1 120 ALA 3 23 19 12 63.2 0.2 .
1 121 PRO 5 13 16 6 37.5 -1.1 >sigma
1 122 ALA 3 30 28 13 46.4 -0.6 .
1 123 ASP 4 46 31 21 67.7 0.4 .
1 124 ILE 6 31 45 20 44.4 -0.7 .
1 125 PRO 5 32 30 16 53.3 -0.3 .
1 126 LEU 7 76 53 39 73.6 0.7 .
1 127 LEU 7 89 79 48 60.8 0.1 .
1 128 GLU 5 39 30 20 66.7 0.4 .
1 129 ALA 3 26 18 14 77.8 0.9 .
1 130 PHE 7 43 78 28 35.9 -1.2 >sigma
1 131 MET 6 52 40 24 60.0 0.0 .
1 132 ALA 3 22 20 13 65.0 0.3 .
1 133 LEU 7 38 39 22 56.4 -0.1 .
1 134 ARG 7 28 33 12 36.4 -1.1 >sigma
1 135 ALA 3 14 12 4 33.3 -1.3 >sigma
1 136 ALA 3 11 13 5 38.5 -1.0 >sigma
1 137 ARG 7 18 12 8 66.7 0.4 .
1 138 PRO 5 19 18 12 66.7 0.4 .
1 139 ALA 3 9 6 6 100.0 2.0 >sigma
1 140 ASP 4 4 3 3 100.0 2.0 >sigma
stop_
save_
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