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 |
|
|
397398 |
1svj   |
6029 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1svj
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 156
_NOE_completeness_stats.Total_atom_count 2098
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 737
_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 39.8
_NOE_completeness_stats.Constraint_unexpanded_count 2295
_NOE_completeness_stats.Constraint_count 2295
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2581
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 146
_NOE_completeness_stats.Constraint_intraresidue_count 352
_NOE_completeness_stats.Constraint_surplus_count 27
_NOE_completeness_stats.Constraint_observed_count 1770
_NOE_completeness_stats.Constraint_expected_count 2560
_NOE_completeness_stats.Constraint_matched_count 1020
_NOE_completeness_stats.Constraint_unmatched_count 750
_NOE_completeness_stats.Constraint_exp_nonobs_count 1540
_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 655 681 420 61.7 1.0 .
medium-range 447 537 207 38.5 -0.2 .
long-range 668 1342 393 29.3 -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 2.00 149 79 2 8 4 7 20 14 12 9 . 3 53.0 53.0
shell 2.00 2.50 294 172 5 68 15 14 35 10 16 6 . 3 58.5 56.7
shell 2.50 3.00 441 247 0 72 31 23 59 4 30 17 . 11 56.0 56.3
shell 3.00 3.50 638 232 0 0 34 6 105 9 27 15 . 36 36.4 48.0
shell 3.50 4.00 1038 290 0 0 0 1 85 10 49 57 . 88 27.9 39.8
shell 4.00 4.50 1630 369 0 0 0 0 68 1 74 98 . 128 22.6 33.2
shell 4.50 5.00 2085 204 0 0 0 0 0 0 19 78 . 107 9.8 25.4
shell 5.00 5.50 2354 132 0 0 0 0 0 0 0 63 . 69 5.6 20.0
shell 5.50 6.00 2636 43 0 0 0 0 0 0 0 20 . 23 1.6 15.7
shell 6.00 6.50 3043 2 0 0 0 0 0 0 0 0 . 2 0.1 12.4
shell 6.50 7.00 3406 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 7.00 7.50 3723 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 7.50 8.00 4077 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 8.00 8.50 4495 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.50 9.00 4636 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
sums . . 34645 1770 7 148 84 51 372 48 227 363 . 470 . .
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 21 ASN 6 1 6 0 0.0 -2.5 >sigma
1 22 ARG 7 7 25 2 8.0 -2.1 >sigma
1 23 GLN 7 16 26 6 23.1 -1.2 >sigma
1 24 ALA 3 23 41 18 43.9 -0.1 .
1 25 SER 4 23 28 15 53.6 0.5 .
1 26 GLU 5 25 28 14 50.0 0.3 .
1 27 PHE 7 26 79 14 17.7 -1.5 >sigma
1 28 ILE 6 21 43 11 25.6 -1.1 >sigma
1 29 PRO 5 24 46 14 30.4 -0.8 .
1 30 ALA 3 32 46 21 45.7 0.0 .
1 31 GLN 7 19 24 7 29.2 -0.9 .
1 32 GLY 3 13 9 6 66.7 1.2 >sigma
1 33 VAL 5 31 39 16 41.0 -0.2 .
1 34 ASP 4 20 18 9 50.0 0.3 .
1 35 GLU 5 21 41 12 29.3 -0.9 .
1 36 LYS 7 23 38 14 36.8 -0.5 .
1 37 THR 4 25 28 15 53.6 0.5 .
1 38 LEU 7 41 91 25 27.5 -1.0 .
1 39 ALA 3 15 39 12 30.8 -0.8 .
1 40 ASP 4 19 22 12 54.5 0.5 .
1 41 ALA 3 21 44 16 36.4 -0.5 .
1 42 ALA 3 19 42 11 26.2 -1.0 >sigma
1 43 GLN 7 46 59 29 49.2 0.2 .
1 44 LEU 7 25 76 18 23.7 -1.2 >sigma
1 45 ALA 3 40 43 27 62.8 1.0 .
1 46 SER 4 17 33 10 30.3 -0.8 .
1 47 LEU 7 36 65 18 27.7 -1.0 .
1 48 ALA 3 18 20 11 55.0 0.6 .
1 49 ASP 4 34 30 15 50.0 0.3 .
1 50 GLU 5 14 13 6 46.2 0.1 .
1 51 THR 4 24 26 13 50.0 0.3 .
1 52 PRO 5 9 14 7 50.0 0.3 .
1 53 GLU 5 17 40 10 25.0 -1.1 >sigma
1 54 GLY 3 24 26 16 61.5 0.9 .
1 55 ARG 7 17 18 10 55.6 0.6 .
1 56 SER 4 19 33 12 36.4 -0.5 .
1 57 ILE 6 26 78 23 29.5 -0.9 .
1 58 VAL 5 33 50 23 46.0 0.1 .
1 59 ILE 6 26 37 18 48.6 0.2 .
1 60 LEU 7 30 79 22 27.8 -1.0 .
1 61 ALA 3 21 43 17 39.5 -0.3 .
1 62 LYS 7 35 66 20 30.3 -0.8 .
1 63 GLN 7 14 40 10 25.0 -1.1 >sigma
1 64 ARG 7 18 66 8 12.1 -1.8 >sigma
1 65 PHE 7 15 52 9 17.3 -1.5 >sigma
1 66 ASN 6 21 29 10 34.5 -0.6 .
1 67 LEU 7 16 21 7 33.3 -0.6 .
1 68 ARG 7 14 24 7 29.2 -0.9 .
1 69 GLU 5 14 23 9 39.1 -0.3 .
1 70 ARG 7 18 69 12 17.4 -1.5 >sigma
1 71 ASP 4 17 22 9 40.9 -0.2 .
1 72 VAL 5 29 57 19 33.3 -0.6 .
1 73 GLN 7 17 27 9 33.3 -0.6 .
1 74 SER 4 26 18 15 83.3 2.1 >sigma
1 75 LEU 7 34 38 20 52.6 0.4 .
1 76 HIS 6 13 10 8 80.0 2.0 >sigma
1 77 ALA 3 25 30 14 46.7 0.1 .
1 78 THR 4 28 20 16 80.0 2.0 >sigma
1 79 PHE 7 23 56 16 28.6 -0.9 .
1 80 VAL 5 23 28 15 53.6 0.5 .
1 81 PRO 5 9 17 6 35.3 -0.5 .
1 82 PHE 7 22 54 13 24.1 -1.2 >sigma
1 83 THR 4 13 20 8 40.0 -0.3 .
1 84 ALA 3 15 17 10 58.8 0.8 .
1 85 GLN 7 12 16 10 62.5 1.0 .
1 86 SER 4 16 20 11 55.0 0.6 .
1 87 ARG 7 18 25 10 40.0 -0.3 .
1 88 MET 6 38 57 25 43.9 -0.1 .
1 89 SER 4 27 34 14 41.2 -0.2 .
1 90 GLY 3 34 21 15 71.4 1.5 >sigma
1 91 ILE 6 51 70 32 45.7 0.0 .
1 92 ASN 6 45 29 24 82.8 2.1 >sigma
1 93 ILE 6 45 69 29 42.0 -0.2 .
1 94 ASP 4 18 17 10 58.8 0.8 .
1 95 ASN 6 9 23 9 39.1 -0.3 .
1 96 ARG 7 26 45 14 31.1 -0.8 .
1 97 MET 6 27 23 14 60.9 0.9 .
1 98 ILE 6 52 69 28 40.6 -0.2 .
1 99 ARG 7 38 37 15 40.5 -0.2 .
1 100 LYS 7 48 78 26 33.3 -0.6 .
1 101 GLY 3 32 34 22 64.7 1.1 >sigma
1 102 SER 4 23 27 13 48.1 0.2 .
1 103 VAL 5 30 53 21 39.6 -0.3 .
1 104 ASP 4 25 26 11 42.3 -0.1 .
1 105 ALA 3 37 36 17 47.2 0.1 .
1 106 ILE 6 67 72 42 58.3 0.7 .
1 107 ARG 7 39 42 25 59.5 0.8 .
1 108 ARG 7 30 30 15 50.0 0.3 .
1 109 HIS 6 38 34 20 58.8 0.8 .
1 110 VAL 5 64 58 31 53.4 0.5 .
1 111 GLU 5 30 24 14 58.3 0.7 .
1 112 ALA 3 29 15 12 80.0 2.0 >sigma
1 113 ASN 6 42 30 21 70.0 1.4 >sigma
1 114 GLY 3 16 11 10 90.9 2.6 >sigma
1 115 GLY 3 31 21 16 76.2 1.7 >sigma
1 116 HIS 6 16 13 8 61.5 0.9 .
1 117 PHE 7 17 51 10 19.6 -1.4 >sigma
1 118 PRO 5 33 52 21 40.4 -0.3 .
1 119 THR 4 23 17 10 58.8 0.8 .
1 120 ASP 4 20 23 12 52.2 0.4 .
1 121 VAL 5 44 73 29 39.7 -0.3 .
1 122 ASP 4 30 26 15 57.7 0.7 .
1 123 GLN 7 29 28 14 50.0 0.3 .
1 124 LYS 7 29 51 13 25.5 -1.1 >sigma
1 125 VAL 5 38 60 20 33.3 -0.6 .
1 126 ASP 4 28 18 13 72.2 1.5 >sigma
1 127 GLN 7 34 28 15 53.6 0.5 .
1 128 VAL 5 39 56 23 41.1 -0.2 .
1 129 ALA 3 24 24 14 58.3 0.7 .
1 130 ARG 7 20 21 13 61.9 0.9 .
1 131 GLN 7 19 24 13 54.2 0.5 .
1 132 GLY 3 16 12 10 83.3 2.1 >sigma
1 133 ALA 3 25 31 13 41.9 -0.2 .
1 134 THR 4 16 27 9 33.3 -0.6 .
1 135 PRO 5 21 54 16 29.6 -0.9 .
1 136 LEU 7 27 61 16 26.2 -1.0 >sigma
1 137 VAL 5 37 65 22 33.8 -0.6 .
1 138 VAL 5 43 68 22 32.4 -0.7 .
1 139 VAL 5 47 59 19 32.2 -0.7 .
1 140 GLU 5 32 41 18 43.9 -0.1 .
1 141 GLY 3 18 11 8 72.7 1.6 >sigma
1 142 SER 4 24 19 14 73.7 1.6 >sigma
1 143 ARG 7 21 33 13 39.4 -0.3 .
1 144 VAL 5 35 69 24 34.8 -0.6 .
1 145 LEU 7 45 89 23 25.8 -1.1 >sigma
1 146 GLY 3 41 37 28 75.7 1.7 >sigma
1 147 VAL 5 40 63 18 28.6 -0.9 .
1 148 ILE 6 36 73 18 24.7 -1.1 >sigma
1 149 ALA 3 31 30 17 56.7 0.7 .
1 150 LEU 7 38 70 28 40.0 -0.3 .
1 151 LYS 7 26 40 14 35.0 -0.6 .
1 152 ASP 4 13 13 7 53.8 0.5 .
1 153 ILE 6 13 22 7 31.8 -0.7 .
1 154 VAL 5 8 12 6 50.0 0.3 .
1 155 LYS 7 5 18 4 22.2 -1.3 >sigma
1 156 GLY 3 2 2 2 100.0 3.1 >sigma
stop_
save_
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