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 |
|
|
384060 |
1k5w   |
5194 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1k5w
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 154
_NOE_completeness_stats.Total_atom_count 2410
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 843
_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 49.6
_NOE_completeness_stats.Constraint_unexpanded_count 2544
_NOE_completeness_stats.Constraint_count 2545
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2747
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 185
_NOE_completeness_stats.Constraint_intraresidue_count 291
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 2066
_NOE_completeness_stats.Constraint_expected_count 2744
_NOE_completeness_stats.Constraint_matched_count 1361
_NOE_completeness_stats.Constraint_unmatched_count 705
_NOE_completeness_stats.Constraint_exp_nonobs_count 1383
_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 382 636 317 49.8 -0.1 .
medium-range 350 418 213 51.0 0.9 .
long-range 1334 1690 831 49.2 -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 84 65 0 8 8 20 21 8 0 0 . 0 77.4 77.4
shell 2.00 2.50 387 294 0 112 33 49 61 26 3 5 . 5 76.0 76.2
shell 2.50 3.00 496 320 0 31 39 71 74 61 10 10 . 24 64.5 70.2
shell 3.00 3.50 724 364 0 0 7 67 108 58 18 54 . 52 50.3 61.7
shell 3.50 4.00 1053 318 0 0 0 17 32 15 64 99 . 91 30.2 49.6
shell 4.00 4.50 1898 340 0 0 0 0 0 1 90 143 . 106 17.9 36.6
shell 4.50 5.00 2393 257 0 0 0 0 0 0 90 64 . 103 10.7 27.8
shell 5.00 5.50 2707 86 0 0 0 0 0 0 6 9 . 71 3.2 21.0
shell 5.50 6.00 3089 21 0 0 0 0 0 0 0 0 . 21 0.7 16.1
shell 6.00 6.50 3634 1 0 0 0 0 0 0 0 0 . 1 0.0 12.5
shell 6.50 7.00 4091 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 7.00 7.50 4518 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 7.50 8.00 4954 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 8.00 8.50 5270 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.50 9.00 5787 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 41085 2066 0 151 87 224 296 169 281 384 . 474 . .
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 3 LYS 7 5 15 5 33.3 -1.2 >sigma
1 4 LEU 7 35 54 20 37.0 -0.9 .
1 5 GLY 3 17 24 10 41.7 -0.6 .
1 6 ASP 4 32 29 18 62.1 0.8 .
1 7 ILE 6 66 89 44 49.4 -0.0 .
1 8 CYS 4 27 35 18 51.4 0.1 .
1 9 PHE 7 59 77 45 58.4 0.6 .
1 10 SER 4 35 31 23 74.2 1.7 >sigma
1 11 LEU 7 51 68 36 52.9 0.2 .
1 12 ARG 7 26 46 15 32.6 -1.2 >sigma
1 13 TYR 6 69 71 44 62.0 0.8 .
1 14 VAL 5 37 38 23 60.5 0.7 .
1 15 PRO 5 22 41 20 48.8 -0.1 .
1 16 THR 4 7 18 5 27.8 -1.5 >sigma
1 17 ALA 3 17 18 13 72.2 1.5 >sigma
1 18 GLY 3 16 17 8 47.1 -0.2 .
1 19 LYS 7 29 28 15 53.6 0.3 .
1 20 LEU 7 49 79 34 43.0 -0.5 .
1 21 THR 4 36 32 21 65.6 1.1 >sigma
1 22 VAL 5 52 56 37 66.1 1.1 >sigma
1 23 VAL 5 44 38 26 68.4 1.3 >sigma
1 24 ILE 6 60 71 34 47.9 -0.1 .
1 25 LEU 7 40 56 26 46.4 -0.2 .
1 26 GLU 5 34 48 25 52.1 0.2 .
1 27 ALA 3 38 41 26 63.4 0.9 .
1 28 LYS 7 40 50 27 54.0 0.3 .
1 29 ASN 6 21 25 13 52.0 0.1 .
1 30 LEU 7 44 73 28 38.4 -0.8 .
1 31 LYS 7 20 32 14 43.8 -0.4 .
1 32 LYS 7 28 30 18 60.0 0.7 .
1 33 MET 6 28 41 22 53.7 0.3 .
1 34 ASP 4 19 16 12 75.0 1.7 >sigma
1 35 VAL 5 6 7 4 57.1 0.5 .
1 36 GLY 3 0 6 0 0.0 -3.5 >sigma
1 37 GLY 3 11 11 5 45.5 -0.3 .
1 38 LEU 7 22 41 16 39.0 -0.8 .
1 39 SER 4 24 36 16 44.4 -0.4 .
1 40 ASP 4 31 26 16 61.5 0.8 .
1 41 PRO 5 27 55 16 29.1 -1.4 >sigma
1 42 TYR 6 59 55 38 69.1 1.3 >sigma
1 43 VAL 5 37 55 27 49.1 -0.1 .
1 44 LYS 7 28 57 25 43.9 -0.4 .
1 45 ILE 6 45 65 30 46.2 -0.3 .
1 46 HIS 6 28 27 16 59.3 0.6 .
1 47 LEU 7 51 73 35 47.9 -0.1 .
1 48 MET 6 43 47 28 59.6 0.7 .
1 49 GLN 7 26 48 15 31.3 -1.3 >sigma
1 50 ASN 6 13 21 5 23.8 -1.8 >sigma
1 51 GLY 3 9 16 5 31.3 -1.3 >sigma
1 52 LYS 7 12 18 8 44.4 -0.4 .
1 53 ARG 7 13 11 5 45.5 -0.3 .
1 54 LEU 7 26 49 18 36.7 -0.9 .
1 55 LYS 7 26 41 17 41.5 -0.6 .
1 56 LYS 7 13 16 7 43.8 -0.4 .
1 57 LYS 7 29 42 21 50.0 0.0 .
1 58 LYS 7 15 32 13 40.6 -0.6 .
1 59 THR 4 27 40 20 50.0 0.0 .
1 60 THR 4 7 15 6 40.0 -0.7 .
1 61 ILE 6 39 43 26 60.5 0.7 .
1 62 LYS 7 16 41 7 17.1 -2.3 >sigma
1 63 LYS 7 17 16 11 68.8 1.3 >sigma
1 64 ASN 6 20 20 12 60.0 0.7 .
1 65 THR 4 22 39 18 46.2 -0.3 .
1 66 LEU 7 43 63 26 41.3 -0.6 .
1 67 ASN 6 24 29 16 55.2 0.4 .
1 68 PRO 5 19 40 12 30.0 -1.4 >sigma
1 69 TYR 6 19 27 16 59.3 0.6 .
1 70 TYR 6 33 61 24 39.3 -0.7 .
1 71 ASN 6 19 28 15 53.6 0.3 .
1 72 GLU 5 20 32 13 40.6 -0.6 .
1 73 SER 4 19 17 13 76.5 1.8 >sigma
1 74 PHE 7 48 56 35 62.5 0.9 .
1 75 SER 4 20 12 9 75.0 1.7 >sigma
1 76 PHE 7 63 68 47 69.1 1.3 >sigma
1 77 GLU 5 8 18 7 38.9 -0.8 .
1 78 VAL 5 26 69 20 29.0 -1.5 >sigma
1 79 PRO 5 14 29 11 37.9 -0.8 .
1 80 PHE 7 29 30 18 60.0 0.7 .
1 81 GLU 5 6 16 5 31.3 -1.3 >sigma
1 82 GLN 7 22 53 16 30.2 -1.4 >sigma
1 83 ILE 6 61 79 40 50.6 0.0 .
1 84 GLN 7 19 32 13 40.6 -0.6 .
1 85 LYS 7 24 40 13 32.5 -1.2 >sigma
1 86 VAL 5 35 62 21 33.9 -1.1 >sigma
1 87 GLN 7 26 45 20 44.4 -0.4 .
1 88 VAL 5 38 52 28 53.8 0.3 .
1 89 VAL 5 44 51 28 54.9 0.3 .
1 90 VAL 5 38 61 23 37.7 -0.8 .
1 91 THR 4 32 36 22 61.1 0.8 .
1 92 VAL 5 40 61 27 44.3 -0.4 .
1 93 LEU 7 47 49 31 63.3 0.9 .
1 94 ASP 4 26 38 16 42.1 -0.5 .
1 95 TYR 6 46 38 30 78.9 2.0 >sigma
1 96 ASP 4 11 11 8 72.7 1.6 >sigma
1 97 LYS 7 13 18 8 44.4 -0.4 .
1 98 ILE 6 11 19 7 36.8 -0.9 .
1 99 GLY 3 7 9 4 44.4 -0.4 .
1 100 LYS 7 4 6 4 66.7 1.2 >sigma
1 101 ASN 6 17 21 13 61.9 0.8 .
1 102 ASP 4 12 18 8 44.4 -0.4 .
1 103 ALA 3 20 22 17 77.3 1.9 >sigma
1 104 ILE 6 47 72 32 44.4 -0.4 .
1 105 GLY 3 33 31 19 61.3 0.8 .
1 106 LYS 7 52 75 34 45.3 -0.3 .
1 107 VAL 5 46 56 27 48.2 -0.1 .
1 108 PHE 7 46 58 34 58.6 0.6 .
1 109 VAL 5 44 53 28 52.8 0.2 .
1 110 GLY 3 10 21 7 33.3 -1.2 >sigma
1 111 TYR 6 21 20 7 35.0 -1.0 >sigma
1 112 ASN 6 2 19 1 5.3 -3.1 >sigma
1 113 SER 4 10 30 8 26.7 -1.6 >sigma
1 114 THR 4 18 19 13 68.4 1.3 >sigma
1 115 GLY 3 10 11 7 63.6 1.0 .
1 116 ALA 3 14 20 9 45.0 -0.3 .
1 117 GLU 5 20 31 13 41.9 -0.6 .
1 118 LEU 7 31 43 22 51.2 0.1 .
1 119 ARG 7 20 24 13 54.2 0.3 .
1 120 HIS 6 43 47 31 66.0 1.1 >sigma
1 121 TRP 10 74 80 50 62.5 0.9 .
1 122 SER 4 22 19 12 63.2 0.9 .
1 123 ASP 4 24 25 14 56.0 0.4 .
1 124 MET 6 36 65 21 32.3 -1.2 >sigma
1 125 LEU 7 34 48 22 45.8 -0.3 .
1 126 ALA 3 15 15 9 60.0 0.7 .
1 127 ASN 6 26 27 17 63.0 0.9 .
1 128 PRO 5 13 30 9 30.0 -1.4 >sigma
1 129 ARG 7 14 31 7 22.6 -1.9 >sigma
1 130 ARG 7 14 21 8 38.1 -0.8 .
1 131 PRO 5 10 29 8 27.6 -1.5 >sigma
1 132 ILE 6 40 49 25 51.0 0.1 .
1 133 ALA 3 17 17 12 70.6 1.4 >sigma
1 134 GLN 7 24 21 13 61.9 0.8 .
1 135 TRP 10 43 40 27 67.5 1.2 >sigma
1 136 HIS 6 39 37 21 56.8 0.5 .
1 137 THR 4 20 17 13 76.5 1.8 >sigma
1 138 LEU 7 65 71 39 54.9 0.3 .
1 139 GLN 7 25 25 15 60.0 0.7 .
1 140 VAL 5 26 33 18 54.5 0.3 .
1 141 GLU 5 31 40 22 55.0 0.4 .
1 142 GLU 5 15 19 9 47.4 -0.2 .
1 143 GLU 5 19 26 11 42.3 -0.5 .
1 144 VAL 5 53 64 41 64.1 1.0 .
1 145 ASP 4 20 23 15 65.2 1.1 >sigma
1 146 ALA 3 17 15 9 60.0 0.7 .
1 147 MET 6 27 30 16 53.3 0.2 .
1 148 LEU 7 40 51 30 58.8 0.6 .
1 149 ALA 3 12 12 7 58.3 0.6 .
1 150 VAL 5 2 6 2 33.3 -1.2 >sigma
stop_
save_
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