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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530367 |
2lok   |
18215 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lok
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 197
_NOE_completeness_stats.Total_atom_count 2816
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 961
_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 53.1
_NOE_completeness_stats.Constraint_unexpanded_count 3179
_NOE_completeness_stats.Constraint_count 3179
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2381
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 106
_NOE_completeness_stats.Constraint_intraresidue_count 532
_NOE_completeness_stats.Constraint_surplus_count 205
_NOE_completeness_stats.Constraint_observed_count 2336
_NOE_completeness_stats.Constraint_expected_count 2217
_NOE_completeness_stats.Constraint_matched_count 1178
_NOE_completeness_stats.Constraint_unmatched_count 1158
_NOE_completeness_stats.Constraint_exp_nonobs_count 1039
_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 867 692 396 57.2 0.8 .
medium-range 428 380 209 55.0 0.2 .
long-range 1041 1145 573 50.0 -1.0 .
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 19 14 0 1 6 2 3 2 0 0 . 0 73.7 73.7
shell 2.00 2.50 257 185 0 3 32 75 41 26 7 1 . 0 72.0 72.1
shell 2.50 3.00 369 259 0 0 20 83 86 49 17 0 . 4 70.2 71.0
shell 3.00 3.50 612 303 0 0 7 41 91 86 55 14 . 9 49.5 60.5
shell 3.50 4.00 960 417 0 0 1 15 74 152 112 42 . 21 43.4 53.1
shell 4.00 4.50 1476 520 0 0 0 0 21 141 232 87 . 39 35.2 46.0
shell 4.50 5.00 2039 382 0 0 0 0 1 30 120 142 . 89 18.7 36.3
shell 5.00 5.50 2592 188 0 0 0 0 0 6 27 65 . 90 7.3 27.2
shell 5.50 6.00 3025 54 0 0 0 0 0 0 1 12 . 41 1.8 20.5
shell 6.00 6.50 3352 13 0 0 0 0 0 0 0 1 . 12 0.4 15.9
shell 6.50 7.00 3739 1 0 0 0 0 0 0 0 0 . 1 0.0 12.7
shell 7.00 7.50 4144 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 7.50 8.00 4681 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 8.00 8.50 5183 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.50 9.00 5380 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
sums . . 37828 2336 0 4 66 216 317 492 571 364 . 306 . .
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 -2.2 >sigma
1 2 SER 4 0 8 0 0.0 -2.2 >sigma
1 3 PRO 5 0 7 0 0.0 -2.2 >sigma
1 4 ILE 6 17 14 9 64.3 0.5 .
1 5 PRO 5 41 34 24 70.6 0.8 .
1 6 LEU 7 36 23 16 69.6 0.7 .
1 7 PRO 5 29 14 12 85.7 1.4 >sigma
1 8 VAL 5 50 31 23 74.2 0.9 .
1 9 THR 4 22 21 10 47.6 -0.2 .
1 10 ASP 4 22 15 7 46.7 -0.2 .
1 11 THR 4 24 13 9 69.2 0.7 .
1 12 ASP 4 20 12 9 75.0 1.0 .
1 13 ASP 4 20 15 10 66.7 0.6 .
1 14 ALA 3 24 17 11 64.7 0.5 .
1 15 TRP 10 33 52 22 42.3 -0.4 .
1 16 ARG 7 10 26 6 23.1 -1.2 >sigma
1 17 ALA 3 16 17 8 47.1 -0.2 .
1 18 ARG 7 24 18 13 72.2 0.8 .
1 19 ILE 6 55 53 31 58.5 0.3 .
1 20 ALA 3 27 21 14 66.7 0.6 .
1 21 ALA 3 18 14 10 71.4 0.8 .
1 22 HIS 6 19 15 11 73.3 0.9 .
1 23 ARG 7 13 21 7 33.3 -0.8 .
1 24 ALA 3 22 15 9 60.0 0.3 .
1 25 ASP 4 28 14 12 85.7 1.4 >sigma
1 26 LYS 7 13 24 9 37.5 -0.6 .
1 27 ASP 4 16 17 7 41.2 -0.5 .
1 28 GLU 5 32 21 13 61.9 0.4 .
1 29 PHE 7 32 41 20 48.8 -0.1 .
1 30 LEU 7 51 63 31 49.2 -0.1 .
1 31 ALA 3 36 23 15 65.2 0.6 .
1 32 THR 4 15 12 10 83.3 1.3 >sigma
1 33 HIS 6 18 14 10 71.4 0.8 .
1 34 ASP 4 8 8 3 37.5 -0.6 .
1 35 GLN 7 5 15 2 13.3 -1.6 >sigma
1 36 SER 4 9 14 3 21.4 -1.3 >sigma
1 37 PRO 5 3 7 0 0.0 -2.2 >sigma
1 38 ILE 6 38 51 26 51.0 -0.1 .
1 39 PRO 5 0 20 0 0.0 -2.2 >sigma
1 40 PRO 5 14 13 4 30.8 -0.9 .
1 41 ALA 3 18 13 7 53.8 0.1 .
1 42 ASP 4 22 20 11 55.0 0.1 .
1 43 ARG 7 28 30 17 56.7 0.2 .
1 44 GLY 3 14 10 6 60.0 0.3 .
1 45 ALA 3 9 8 5 62.5 0.4 .
1 46 PHE 7 31 35 18 51.4 -0.0 .
1 47 ASP 4 9 6 5 83.3 1.3 >sigma
1 48 GLY 3 12 12 6 50.0 -0.1 .
1 49 LEU 7 22 31 12 38.7 -0.6 .
1 50 ARG 7 10 8 4 50.0 -0.1 .
1 51 TYR 6 6 9 3 33.3 -0.8 .
1 52 PHE 7 4 12 4 33.3 -0.8 .
1 53 ASP 4 11 9 7 77.8 1.1 >sigma
1 54 ILE 6 32 34 16 47.1 -0.2 .
1 55 ASP 4 13 18 6 33.3 -0.8 .
1 56 ALA 3 20 17 7 41.2 -0.5 .
1 57 SER 4 13 10 8 80.0 1.2 >sigma
1 58 PHE 7 31 39 16 41.0 -0.5 .
1 59 ARG 7 16 29 8 27.6 -1.0 >sigma
1 60 VAL 5 49 37 31 83.8 1.3 >sigma
1 61 ALA 3 29 14 14 100.0 2.0 >sigma
1 62 ALA 3 54 32 27 84.4 1.4 >sigma
1 63 ARG 7 24 16 7 43.8 -0.4 .
1 64 TYR 6 58 56 35 62.5 0.4 .
1 65 GLN 7 45 27 19 70.4 0.8 .
1 66 PRO 5 8 26 5 19.2 -1.4 >sigma
1 67 ALA 3 35 24 17 70.8 0.8 .
1 68 ARG 7 6 7 3 42.9 -0.4 .
1 69 ASP 4 11 10 6 60.0 0.3 .
1 70 PRO 5 35 18 17 94.4 1.8 >sigma
1 71 GLU 5 26 20 13 65.0 0.5 .
1 72 ALA 3 20 16 11 68.8 0.7 .
1 73 VAL 5 44 29 19 65.5 0.6 .
1 74 GLU 5 8 20 5 25.0 -1.2 >sigma
1 75 LEU 7 34 50 20 40.0 -0.5 .
1 76 GLU 5 35 19 14 73.7 0.9 .
1 77 THR 4 46 34 23 67.6 0.7 .
1 78 THR 4 21 18 9 50.0 -0.1 .
1 79 ARG 7 29 22 16 72.7 0.9 .
1 80 GLY 3 9 8 3 37.5 -0.6 .
1 81 PRO 5 0 7 0 0.0 -2.2 >sigma
1 82 PRO 5 24 23 13 56.5 0.2 .
1 83 ALA 3 32 20 16 80.0 1.2 >sigma
1 84 GLU 5 19 14 9 64.3 0.5 .
1 85 TYR 6 49 41 24 58.5 0.3 .
1 86 THR 4 46 31 25 80.6 1.2 >sigma
1 87 ARG 7 41 47 19 40.4 -0.5 .
1 88 ALA 3 45 26 20 76.9 1.0 >sigma
1 89 ALA 3 45 29 23 79.3 1.1 >sigma
1 90 VAL 5 54 41 32 78.0 1.1 >sigma
1 91 LEU 7 64 67 36 53.7 0.1 .
1 92 GLY 3 23 16 12 75.0 1.0 .
1 93 PHE 7 49 61 32 52.5 0.0 .
1 94 ASP 4 16 13 10 76.9 1.0 >sigma
1 95 LEU 7 47 43 24 55.8 0.2 .
1 96 GLY 3 12 9 3 33.3 -0.8 .
1 97 ASP 4 8 4 2 50.0 -0.1 .
1 98 SER 4 15 10 7 70.0 0.8 .
1 99 HIS 6 14 10 8 80.0 1.2 >sigma
1 100 HIS 6 17 17 9 52.9 0.0 .
1 101 THR 4 33 18 16 88.9 1.6 >sigma
1 102 LEU 7 52 48 26 54.2 0.1 .
1 103 THR 4 29 28 13 46.4 -0.2 .
1 104 ALA 3 41 31 22 71.0 0.8 .
1 105 PHE 7 34 59 16 27.1 -1.1 >sigma
1 106 ARG 7 37 36 27 75.0 1.0 .
1 107 VAL 5 40 34 22 64.7 0.5 .
1 108 GLU 5 19 9 8 88.9 1.6 >sigma
1 109 GLY 3 12 5 3 60.0 0.3 .
1 110 GLU 5 26 22 14 63.6 0.5 .
1 111 SER 4 9 7 6 85.7 1.4 >sigma
1 112 SER 4 32 21 20 95.2 1.8 >sigma
1 113 LEU 7 70 58 40 69.0 0.7 .
1 114 PHE 7 33 31 15 48.4 -0.2 .
1 115 VAL 5 62 52 31 59.6 0.3 .
1 116 PRO 5 5 35 3 8.6 -1.8 >sigma
1 117 PHE 7 37 61 24 39.3 -0.5 .
1 118 THR 4 20 27 13 48.1 -0.2 .
1 119 ASP 4 24 25 13 52.0 -0.0 .
1 120 GLU 5 36 25 21 84.0 1.3 >sigma
1 121 THR 4 30 27 16 59.3 0.3 .
1 122 THR 4 29 29 14 48.3 -0.2 .
1 123 ASP 4 13 12 7 58.3 0.3 .
1 124 ASP 4 8 15 3 20.0 -1.4 >sigma
1 125 GLY 3 9 12 4 33.3 -0.8 .
1 126 ARG 7 8 11 2 18.2 -1.4 >sigma
1 127 THR 4 29 23 14 60.9 0.4 .
1 128 TYR 6 0 15 0 0.0 -2.2 >sigma
1 129 GLU 5 8 12 4 33.3 -0.8 .
1 130 HIS 6 8 16 4 25.0 -1.2 >sigma
1 131 GLY 3 13 18 6 33.3 -0.8 .
1 132 ARG 7 7 28 2 7.1 -1.9 >sigma
1 133 TYR 6 18 44 8 18.2 -1.4 >sigma
1 134 LEU 7 79 67 45 67.2 0.6 .
1 135 ASP 4 28 16 13 81.3 1.2 >sigma
1 136 VAL 5 74 49 34 69.4 0.7 .
1 137 ASP 4 29 11 9 81.8 1.3 >sigma
1 138 PRO 5 34 33 19 57.6 0.2 .
1 139 ALA 3 31 19 13 68.4 0.7 .
1 140 GLY 3 12 9 6 66.7 0.6 .
1 141 ALA 3 39 26 20 76.9 1.0 >sigma
1 142 ASP 4 11 14 6 42.9 -0.4 .
1 143 GLY 3 13 16 8 50.0 -0.1 .
1 144 GLY 3 10 8 3 37.5 -0.6 .
1 145 ASP 4 26 21 12 57.1 0.2 .
1 146 GLU 5 37 26 18 69.2 0.7 .
1 147 VAL 5 80 48 37 77.1 1.1 >sigma
1 148 ALA 3 36 18 12 66.7 0.6 .
1 149 LEU 7 68 64 39 60.9 0.4 .
1 150 ASP 4 20 25 11 44.0 -0.3 .
1 151 PHE 7 58 64 30 46.9 -0.2 .
1 152 ASN 6 18 34 6 17.6 -1.5 >sigma
1 153 LEU 7 37 33 15 45.5 -0.3 .
1 154 ALA 3 31 29 16 55.2 0.1 .
1 155 TYR 6 5 22 2 9.1 -1.8 >sigma
1 156 ASN 6 0 12 0 0.0 -2.2 >sigma
1 157 PRO 5 0 34 0 0.0 -2.2 >sigma
1 158 PHE 7 16 23 11 47.8 -0.2 .
1 159 CYS 4 10 13 5 38.5 -0.6 .
1 160 ALA 3 15 17 8 47.1 -0.2 .
1 161 TYR 6 30 38 20 52.6 0.0 .
1 162 GLY 3 8 9 3 33.3 -0.8 .
1 163 GLY 3 6 10 2 20.0 -1.4 >sigma
1 164 SER 4 9 4 2 50.0 -0.1 .
1 165 PHE 7 11 8 2 25.0 -1.2 >sigma
1 166 SER 4 15 25 12 48.0 -0.2 .
1 167 CYS 4 14 19 8 42.1 -0.4 .
1 168 ALA 3 25 23 10 43.5 -0.4 .
1 169 LEU 7 33 23 12 52.2 -0.0 .
1 170 PRO 5 0 33 0 0.0 -2.2 >sigma
1 171 PRO 5 12 24 6 25.0 -1.2 >sigma
1 172 ALA 3 14 10 6 60.0 0.3 .
1 173 ASP 4 14 12 8 66.7 0.6 .
1 174 ASN 6 19 30 14 46.7 -0.2 .
1 175 HIS 6 16 11 6 54.5 0.1 .
1 176 VAL 5 46 41 24 58.5 0.3 .
1 177 PRO 5 8 14 2 14.3 -1.6 >sigma
1 178 ALA 3 31 22 16 72.7 0.9 .
1 179 ALA 3 30 21 17 81.0 1.2 >sigma
1 180 ILE 6 63 55 34 61.8 0.4 .
1 181 THR 4 21 11 10 90.9 1.6 >sigma
1 182 ALA 3 21 17 11 64.7 0.5 .
1 183 GLY 3 2 6 1 16.7 -1.5 >sigma
1 184 GLU 5 0 6 0 0.0 -2.2 >sigma
1 185 ARG 7 1 10 0 0.0 -2.2 >sigma
1 186 VAL 5 32 20 11 55.0 0.1 .
1 187 ASP 4 29 17 11 64.7 0.5 .
1 188 ALA 3 22 7 6 85.7 1.4 >sigma
1 189 ASP 4 17 14 6 42.9 -0.4 .
1 190 LEU 7 26 18 12 66.7 0.6 .
1 191 GLU 5 22 12 9 75.0 1.0 .
stop_
save_
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