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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533630 |
2ky4   |
16934 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ky4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 14
_NOE_completeness_stats.Residue_count 149
_NOE_completeness_stats.Total_atom_count 2438
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 842
_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 3090
_NOE_completeness_stats.Constraint_count 3090
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2305
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 19
_NOE_completeness_stats.Constraint_intraresidue_count 340
_NOE_completeness_stats.Constraint_surplus_count 292
_NOE_completeness_stats.Constraint_observed_count 2439
_NOE_completeness_stats.Constraint_expected_count 2075
_NOE_completeness_stats.Constraint_matched_count 1212
_NOE_completeness_stats.Constraint_unmatched_count 1227
_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 755 699 371 53.1 -0.9 .
medium-range 925 621 401 64.6 0.9 .
long-range 759 755 440 58.3 -0.1 .
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 10 10 0 0 0 4 1 2 1 2 . 0 100.0 100.0
shell 2.00 2.50 154 116 0 0 0 20 36 38 15 5 . 2 75.3 76.8
shell 2.50 3.00 416 320 0 0 0 17 89 121 47 28 . 18 76.9 76.9
shell 3.00 3.50 564 357 0 0 0 6 42 84 116 71 . 38 63.3 70.2
shell 3.50 4.00 931 409 0 0 1 0 10 65 136 117 . 80 43.9 58.4
shell 4.00 4.50 1303 466 0 0 0 0 2 27 104 166 . 167 35.8 49.7
shell 4.50 5.00 1906 381 0 0 0 0 0 13 51 133 . 184 20.0 39.0
shell 5.00 5.50 2425 240 0 0 0 0 0 0 10 47 . 183 9.9 29.8
shell 5.50 6.00 2799 105 0 0 0 0 0 0 1 13 . 91 3.8 22.9
shell 6.00 6.50 3087 26 0 0 0 0 0 0 0 0 . 26 0.8 17.9
shell 6.50 7.00 3485 9 0 0 0 0 0 0 0 1 . 8 0.3 14.3
shell 7.00 7.50 3625 0 0 0 0 0 0 0 0 0 . 0 0.0 11.8
shell 7.50 8.00 4022 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9
shell 8.00 8.50 4528 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 8.50 9.00 4703 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
sums . . 33958 2439 0 0 1 47 180 350 481 583 . 797 . .
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 4 0 0.0 -3.0 >sigma
1 2 LYS 7 13 15 6 40.0 -0.8 .
1 3 VAL 5 25 17 12 70.6 0.8 .
1 4 PHE 7 34 35 18 51.4 -0.2 .
1 5 LYS 7 36 25 17 68.0 0.7 .
1 6 ARG 7 42 28 20 71.4 0.8 .
1 7 VAL 5 42 24 15 62.5 0.4 .
1 8 ALA 3 12 7 5 71.4 0.8 .
1 9 GLY 3 12 7 3 42.9 -0.7 .
1 10 ILE 6 31 28 12 42.9 -0.7 .
1 11 LYS 7 11 7 4 57.1 0.1 .
1 12 ASP 4 21 17 12 70.6 0.8 .
1 13 LYS 7 24 16 7 43.8 -0.6 .
1 14 ALA 3 15 17 9 52.9 -0.1 .
1 15 ALA 3 26 21 11 52.4 -0.2 .
1 16 ILE 6 66 50 29 58.0 0.1 .
1 17 LYS 7 23 21 11 52.4 -0.2 .
1 18 THR 4 28 19 9 47.4 -0.4 .
1 19 LEU 7 70 53 36 67.9 0.7 .
1 20 ILE 6 61 46 33 71.7 0.9 .
1 21 SER 4 19 16 8 50.0 -0.3 .
1 22 ALA 3 20 23 10 43.5 -0.7 .
1 23 ALA 3 37 31 19 61.3 0.3 .
1 24 TYR 6 49 56 30 53.6 -0.1 .
1 25 ARG 7 30 20 13 65.0 0.5 .
1 26 GLN 7 22 22 10 45.5 -0.5 .
1 27 ILE 6 53 58 31 53.4 -0.1 .
1 28 PHE 7 48 71 28 39.4 -0.9 .
1 29 GLU 5 12 15 5 33.3 -1.2 >sigma
1 30 ARG 7 30 22 10 45.5 -0.5 .
1 31 ASP 4 21 9 6 66.7 0.6 .
1 32 ILE 6 57 45 29 64.4 0.5 .
1 33 ALA 3 24 16 13 81.3 1.4 >sigma
1 34 PRO 5 10 12 5 41.7 -0.8 .
1 35 TYR 6 24 20 12 60.0 0.2 .
1 36 ILE 6 47 31 21 67.7 0.6 .
1 37 ALA 3 39 29 21 72.4 0.9 .
1 38 GLN 7 23 12 9 75.0 1.0 >sigma
1 39 ASN 6 20 14 7 50.0 -0.3 .
1 40 GLU 5 16 19 8 42.1 -0.7 .
1 41 PHE 7 38 49 20 40.8 -0.8 .
1 42 SER 4 7 10 2 20.0 -1.9 >sigma
1 43 GLY 3 3 10 2 20.0 -1.9 >sigma
1 44 TRP 10 53 54 33 61.1 0.3 .
1 45 GLU 5 28 27 15 55.6 -0.0 .
1 46 SER 4 17 13 7 53.8 -0.1 .
1 47 LYS 7 41 42 24 57.1 0.1 .
1 48 LEU 7 46 64 33 51.6 -0.2 .
1 49 GLY 3 18 17 11 64.7 0.5 .
1 50 ASN 6 18 14 9 64.3 0.5 .
1 51 GLY 3 10 11 5 45.5 -0.5 .
1 52 GLU 5 26 22 16 72.7 0.9 .
1 53 ILE 6 51 58 30 51.7 -0.2 .
1 54 THR 4 28 25 19 76.0 1.1 >sigma
1 55 VAL 5 49 49 34 69.4 0.7 .
1 56 LYS 7 42 44 26 59.1 0.2 .
1 57 GLU 5 27 28 12 42.9 -0.7 .
1 58 PHE 7 57 71 38 53.5 -0.1 .
1 59 ILE 6 58 57 35 61.4 0.3 .
1 60 GLU 5 31 35 23 65.7 0.5 .
1 61 GLY 3 20 18 12 66.7 0.6 .
1 62 LEU 7 57 63 36 57.1 0.1 .
1 63 GLY 3 25 28 15 53.6 -0.1 .
1 64 TYR 6 39 32 24 75.0 1.0 >sigma
1 65 SER 4 20 22 8 36.4 -1.0 >sigma
1 66 ASN 6 20 10 6 60.0 0.2 .
1 67 LEU 7 40 42 23 54.8 -0.0 .
1 68 TYR 6 33 52 20 38.5 -0.9 .
1 69 LEU 7 64 44 26 59.1 0.2 .
1 70 LYS 7 33 24 14 58.3 0.1 .
1 71 GLU 5 22 25 12 48.0 -0.4 .
1 72 PHE 7 24 45 17 37.8 -1.0 .
1 73 TYR 6 60 41 31 75.6 1.1 >sigma
1 74 THR 4 22 14 8 57.1 0.1 .
1 75 PRO 5 16 18 9 50.0 -0.3 .
1 76 TYR 6 45 36 22 61.1 0.3 .
1 77 PRO 5 26 18 9 50.0 -0.3 .
1 78 ASN 6 26 20 11 55.0 -0.0 .
1 79 THR 4 42 23 17 73.9 1.0 .
1 80 LYS 7 65 49 36 73.5 1.0 .
1 81 VAL 5 54 43 29 67.4 0.6 .
1 82 ILE 6 75 65 40 61.5 0.3 .
1 83 GLU 5 40 28 14 50.0 -0.3 .
1 84 LEU 7 47 48 30 62.5 0.4 .
1 85 GLY 3 17 23 11 47.8 -0.4 .
1 86 THR 4 35 39 18 46.2 -0.5 .
1 87 LYS 7 30 22 17 77.3 1.2 >sigma
1 88 HIS 6 24 27 13 48.1 -0.4 .
1 89 PHE 7 51 61 33 54.1 -0.1 .
1 90 LEU 7 52 57 24 42.1 -0.7 .
1 91 GLY 3 7 9 5 55.6 -0.0 .
1 92 ARG 7 23 24 10 41.7 -0.8 .
1 93 ALA 3 5 7 4 57.1 0.1 .
1 94 PRO 5 13 25 6 24.0 -1.7 >sigma
1 95 ILE 6 25 25 14 56.0 0.0 .
1 96 ASP 4 30 19 14 73.7 1.0 .
1 97 GLN 7 36 24 17 70.8 0.8 .
1 98 ALA 3 39 13 10 76.9 1.1 >sigma
1 99 GLU 5 45 32 21 65.6 0.5 .
1 100 ILE 6 73 49 34 69.4 0.7 .
1 101 ARG 7 34 24 17 70.8 0.8 .
1 102 LYS 7 30 28 16 57.1 0.1 .
1 103 TYR 6 63 49 34 69.4 0.7 .
1 104 ASN 6 41 28 18 64.3 0.5 .
1 105 GLN 7 36 22 14 63.6 0.4 .
1 106 ILE 6 74 44 36 81.8 1.4 >sigma
1 107 LEU 7 101 47 37 78.7 1.2 >sigma
1 108 ALA 3 31 14 10 71.4 0.8 .
1 109 THR 4 31 15 11 73.3 0.9 .
1 110 GLN 7 41 24 21 87.5 1.7 >sigma
1 111 GLY 3 27 13 9 69.2 0.7 .
1 112 ILE 6 73 50 33 66.0 0.6 .
1 113 ARG 7 38 23 16 69.6 0.7 .
1 114 ALA 3 43 20 16 80.0 1.3 >sigma
1 115 PHE 7 103 70 51 72.9 0.9 .
1 116 ILE 6 92 64 48 75.0 1.0 >sigma
1 117 ASN 6 41 28 24 85.7 1.6 >sigma
1 118 ALA 3 44 16 13 81.3 1.4 >sigma
1 119 LEU 7 69 57 37 64.9 0.5 .
1 120 VAL 5 73 55 38 69.1 0.7 .
1 121 ASN 6 27 23 15 65.2 0.5 .
1 122 SER 4 21 19 9 47.4 -0.4 .
1 123 GLN 7 15 15 9 60.0 0.2 .
1 124 GLU 5 22 20 12 60.0 0.2 .
1 125 TYR 6 41 51 26 51.0 -0.3 .
1 126 ASN 6 28 16 11 68.8 0.7 .
1 127 GLU 5 26 15 12 80.0 1.3 >sigma
1 128 VAL 5 46 26 19 73.1 0.9 .
1 129 PHE 7 17 34 10 29.4 -1.4 >sigma
1 130 GLY 3 10 10 4 40.0 -0.8 .
1 131 GLU 5 26 23 13 56.5 0.0 .
1 132 ASP 4 24 11 9 81.8 1.4 >sigma
1 133 THR 4 28 23 12 52.2 -0.2 .
1 134 VAL 5 42 45 26 57.8 0.1 .
1 135 PRO 5 13 31 8 25.8 -1.6 >sigma
1 136 TYR 6 26 24 16 66.7 0.6 .
1 137 ARG 7 6 7 4 57.1 0.1 .
1 138 ARG 7 25 17 12 70.6 0.8 .
1 139 PHE 7 24 13 6 46.2 -0.5 .
1 140 PRO 5 15 9 6 66.7 0.6 .
1 141 THR 4 18 12 3 25.0 -1.6 >sigma
1 142 LEU 7 22 6 3 50.0 -0.3 .
1 143 GLU 5 7 7 2 28.6 -1.5 >sigma
1 144 HIS 6 3 7 0 0.0 -3.0 >sigma
1 145 HIS 6 0 7 0 0.0 -3.0 >sigma
1 146 HIS 6 0 7 0 0.0 -3.0 >sigma
1 147 HIS 6 0 7 0 0.0 -3.0 >sigma
1 148 HIS 6 0 8 0 0.0 -3.0 >sigma
1 149 HIS 6 0 4 0 0.0 -3.0 >sigma
stop_
save_
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