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 |
|
|
637955 |
6d74   |
30458 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6d74
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 157
_NOE_completeness_stats.Total_atom_count 2575
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 924
_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 31.8
_NOE_completeness_stats.Constraint_unexpanded_count 1819
_NOE_completeness_stats.Constraint_count 1819
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2210
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 178
_NOE_completeness_stats.Constraint_intraresidue_count 519
_NOE_completeness_stats.Constraint_surplus_count 84
_NOE_completeness_stats.Constraint_observed_count 1038
_NOE_completeness_stats.Constraint_expected_count 2140
_NOE_completeness_stats.Constraint_matched_count 680
_NOE_completeness_stats.Constraint_unmatched_count 358
_NOE_completeness_stats.Constraint_exp_nonobs_count 1460
_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 380 734 270 36.8 1.0 >sigma
medium-range 342 662 198 29.9 -0.4 .
long-range 316 744 212 28.5 -0.6 .
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 7 3 0 0 1 1 1 0 0 0 . 0 42.9 42.9
shell 2.00 2.50 151 84 0 1 25 29 23 4 2 0 . 0 55.6 55.1
shell 2.50 3.00 451 238 0 2 92 94 33 13 4 0 . 0 52.8 53.4
shell 3.00 3.50 503 157 0 0 20 49 56 26 6 0 . 0 31.2 43.3
shell 3.50 4.00 1028 198 0 0 10 50 75 46 17 0 . 0 19.3 31.8
shell 4.00 4.50 1472 192 0 0 3 20 61 71 33 4 . 0 13.0 24.1
shell 4.50 5.00 2196 109 0 0 2 2 18 51 33 3 . 0 5.0 16.9
shell 5.00 5.50 2813 41 0 0 0 0 4 18 18 0 . 1 1.5 11.9
shell 5.50 6.00 3332 10 0 0 0 0 2 1 6 1 . 0 0.3 8.6
shell 6.00 6.50 3596 3 0 0 1 0 0 1 1 0 . 0 0.1 6.7
shell 6.50 7.00 4070 1 0 0 0 0 0 1 0 0 . 0 0.0 5.3
shell 7.00 7.50 4247 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 7.50 8.00 4915 1 0 0 0 0 0 0 1 0 . 0 0.0 3.6
shell 8.00 8.50 5281 1 0 0 0 0 0 1 0 0 . 0 0.0 3.0
shell 8.50 9.00 5376 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
sums . . 39438 1038 0 3 154 245 273 233 121 8 . 1 . .
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 2 MET 6 9 9 3 33.3 0.1 .
1 3 GLU 5 8 12 7 58.3 1.8 >sigma
1 4 ASN 6 9 23 8 34.8 0.2 .
1 5 LEU 7 15 39 7 17.9 -0.9 .
1 6 LYS 7 8 17 5 29.4 -0.2 .
1 7 HIS 6 6 25 4 16.0 -1.1 >sigma
1 8 ILE 6 15 65 13 20.0 -0.8 .
1 9 ILE 6 20 58 16 27.6 -0.3 .
1 10 THR 4 13 19 8 42.1 0.7 .
1 11 LEU 7 18 51 11 21.6 -0.7 .
1 12 GLY 3 17 28 11 39.3 0.5 .
1 13 GLN 7 17 28 8 28.6 -0.2 .
1 14 VAL 5 15 34 10 29.4 -0.2 .
1 15 ILE 6 22 70 19 27.1 -0.3 .
1 16 HIS 6 22 30 18 60.0 1.9 >sigma
1 17 LYS 7 11 16 9 56.3 1.6 >sigma
1 18 ARG 7 13 44 8 18.2 -0.9 .
1 19 CYS 4 20 25 12 48.0 1.1 >sigma
1 20 GLU 5 10 10 5 50.0 1.2 >sigma
1 21 GLU 5 12 24 7 29.2 -0.2 .
1 22 MET 6 22 40 15 37.5 0.4 .
1 23 LYS 7 9 13 4 30.8 -0.1 .
1 24 TYR 6 19 37 10 27.0 -0.3 .
1 25 CYS 4 9 29 6 20.7 -0.7 .
1 26 LYS 7 6 13 5 38.5 0.4 .
1 27 LYS 7 8 31 8 25.8 -0.4 .
1 28 GLN 7 10 46 8 17.4 -1.0 .
1 29 CYS 4 8 24 8 33.3 0.1 .
1 30 ARG 7 10 16 8 50.0 1.2 >sigma
1 31 ARG 7 5 27 3 11.1 -1.4 >sigma
1 32 LEU 7 35 44 21 47.7 1.1 >sigma
1 33 GLY 3 8 17 5 29.4 -0.2 .
1 34 HIS 6 6 15 5 33.3 0.1 .
1 35 ARG 7 11 43 7 16.3 -1.0 >sigma
1 36 VAL 5 26 52 16 30.8 -0.1 .
1 37 LEU 7 23 32 18 56.3 1.6 >sigma
1 38 GLY 3 9 10 4 40.0 0.5 .
1 39 LEU 7 20 45 13 28.9 -0.2 .
1 40 ILE 6 29 62 14 22.6 -0.6 .
1 41 LYS 7 14 20 7 35.0 0.2 .
1 42 PRO 5 15 32 11 34.4 0.2 .
1 43 LEU 7 18 54 13 24.1 -0.5 .
1 44 GLU 5 16 31 13 41.9 0.7 .
1 45 MET 6 10 20 5 25.0 -0.5 .
1 46 LEU 7 12 28 9 32.1 0.0 .
1 47 GLN 7 15 33 7 21.2 -0.7 .
1 48 ASP 4 4 13 2 15.4 -1.1 >sigma
1 49 GLN 7 4 12 2 16.7 -1.0 >sigma
1 50 GLY 3 1 10 1 10.0 -1.5 >sigma
1 51 LYS 7 1 8 1 12.5 -1.3 >sigma
1 52 ARG 7 0 8 0 0.0 -2.1 >sigma
1 53 SER 4 10 6 2 33.3 0.1 .
1 54 VAL 5 10 7 4 57.1 1.7 >sigma
1 55 PRO 5 11 16 8 50.0 1.2 >sigma
1 56 SER 4 10 23 7 30.4 -0.1 .
1 57 GLU 5 2 10 2 20.0 -0.8 .
1 58 LYS 7 9 34 7 20.6 -0.7 .
1 59 LEU 7 29 46 18 39.1 0.5 .
1 60 THR 4 17 19 12 63.2 2.1 >sigma
1 61 THR 4 16 24 13 54.2 1.5 >sigma
1 62 ALA 3 13 32 9 28.1 -0.2 .
1 63 MET 6 23 52 17 32.7 0.1 .
1 64 ASN 6 17 25 12 48.0 1.1 >sigma
1 65 ARG 7 12 32 6 18.8 -0.9 .
1 66 PHE 7 36 63 24 38.1 0.4 .
1 67 LYS 7 12 49 9 18.4 -0.9 .
1 68 ALA 3 6 21 3 14.3 -1.2 >sigma
1 69 ALA 3 13 33 8 24.2 -0.5 .
1 70 LEU 7 27 58 17 29.3 -0.2 .
1 71 GLU 5 13 27 9 33.3 0.1 .
1 72 GLU 5 3 22 1 4.5 -1.8 >sigma
1 73 ALA 3 17 33 11 33.3 0.1 .
1 74 ASN 6 15 34 12 35.3 0.2 .
1 75 GLY 3 8 13 5 38.5 0.4 .
1 76 GLU 5 6 35 4 11.4 -1.4 >sigma
1 77 ILE 6 30 65 18 27.7 -0.3 .
1 78 GLU 5 7 23 4 17.4 -1.0 .
1 79 LYS 7 7 16 7 43.8 0.8 .
1 80 PHE 7 27 63 21 33.3 0.1 .
1 81 SER 4 11 18 8 44.4 0.8 .
1 82 ASN 6 6 17 5 29.4 -0.2 .
1 83 ARG 7 4 36 2 5.6 -1.7 >sigma
1 84 SER 4 3 13 2 15.4 -1.1 >sigma
1 85 ASN 6 6 23 5 21.7 -0.7 .
1 86 ILE 6 36 64 25 39.1 0.5 .
1 87 CYS 4 20 26 12 46.2 1.0 .
1 88 ARG 7 10 18 5 27.8 -0.3 .
1 89 PHE 7 23 39 13 33.3 0.1 .
1 90 LEU 7 25 55 17 30.9 -0.1 .
1 91 THR 4 11 14 6 42.9 0.7 .
1 92 ALA 3 13 12 7 58.3 1.8 >sigma
1 93 SER 4 4 14 1 7.1 -1.6 >sigma
1 94 GLN 7 1 7 0 0.0 -2.1 >sigma
1 95 ASP 4 1 10 1 10.0 -1.5 >sigma
1 96 LYS 7 0 10 0 0.0 -2.1 >sigma
1 97 ILE 6 24 46 15 32.6 0.1 .
1 98 LEU 7 28 59 20 33.9 0.1 .
1 99 PHE 7 47 63 30 47.6 1.0 >sigma
1 100 LYS 7 15 25 8 32.0 0.0 .
1 101 ASP 4 10 17 8 47.1 1.0 >sigma
1 102 VAL 5 33 50 25 50.0 1.2 >sigma
1 103 ASN 6 17 31 12 38.7 0.5 .
1 104 ARG 7 11 18 9 50.0 1.2 >sigma
1 105 LYS 7 11 32 10 31.3 -0.0 .
1 106 LEU 7 31 46 17 37.0 0.3 .
1 107 SER 4 19 22 15 68.2 2.4 >sigma
1 108 ASP 4 16 21 10 47.6 1.0 >sigma
1 109 VAL 5 32 49 21 42.9 0.7 .
1 110 TRP 10 33 64 23 35.9 0.3 .
1 111 LYS 7 12 18 8 44.4 0.8 .
1 112 GLU 5 15 19 9 47.4 1.0 >sigma
1 113 LEU 7 26 62 20 32.3 0.0 .
1 114 SER 4 22 21 12 57.1 1.7 >sigma
1 115 LEU 7 12 19 5 26.3 -0.4 .
1 116 LEU 7 25 46 16 34.8 0.2 .
1 117 LEU 7 35 58 22 37.9 0.4 .
1 118 GLN 7 10 17 5 29.4 -0.2 .
1 119 VAL 5 8 21 7 33.3 0.1 .
1 120 GLU 5 9 21 7 33.3 0.1 .
1 121 GLN 7 16 27 6 22.2 -0.6 .
1 122 ARG 7 3 8 3 37.5 0.4 .
1 123 MET 6 26 39 18 46.2 1.0 .
1 124 PRO 5 10 7 4 57.1 1.7 >sigma
1 125 VAL 5 17 27 9 33.3 0.1 .
1 126 SER 4 6 6 4 66.7 2.3 >sigma
1 127 PRO 5 5 15 4 26.7 -0.3 .
1 128 ILE 6 12 27 7 25.9 -0.4 .
1 129 SER 4 1 9 1 11.1 -1.4 >sigma
1 130 GLN 7 1 12 0 0.0 -2.1 >sigma
1 131 GLY 3 3 15 1 6.7 -1.7 >sigma
1 132 ALA 3 3 13 2 15.4 -1.1 >sigma
1 133 SER 4 1 12 1 8.3 -1.6 >sigma
1 134 TRP 10 23 46 13 28.3 -0.2 .
1 135 ALA 3 10 12 4 33.3 0.1 .
1 136 GLN 7 4 16 4 25.0 -0.5 .
1 137 GLU 5 6 18 6 33.3 0.1 .
1 138 ASP 4 17 25 11 44.0 0.8 .
1 139 GLN 7 13 19 7 36.8 0.3 .
1 140 GLN 7 4 18 2 11.1 -1.4 >sigma
1 141 ASP 4 8 24 5 20.8 -0.7 .
1 142 ALA 3 24 27 15 55.6 1.6 >sigma
1 143 ASP 4 7 14 5 35.7 0.3 .
1 144 GLU 5 7 23 6 26.1 -0.4 .
1 145 ASP 4 13 25 9 36.0 0.3 .
1 146 ARG 7 9 28 6 21.4 -0.7 .
1 147 ARG 7 6 18 4 22.2 -0.6 .
1 148 ALA 3 8 13 5 38.5 0.4 .
1 149 PHE 7 29 51 20 39.2 0.5 .
1 150 GLN 7 9 28 6 21.4 -0.7 .
1 151 MET 6 2 8 1 12.5 -1.3 >sigma
1 152 LEU 7 12 18 8 44.4 0.8 .
1 153 ARG 7 5 6 3 50.0 1.2 >sigma
1 154 ARG 7 2 10 2 20.0 -0.8 .
1 155 ASP 4 0 9 0 0.0 -2.1 >sigma
1 156 ASN 6 6 9 4 44.4 0.8 .
1 157 GLU 5 4 4 3 75.0 2.9 >sigma
stop_
save_
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