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 |
|
|
513387 |
2lb9   |
15717 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lb9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 209
_NOE_completeness_stats.Total_atom_count 2775
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 949
_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 31.5
_NOE_completeness_stats.Constraint_unexpanded_count 1793
_NOE_completeness_stats.Constraint_count 1793
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2087
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 158
_NOE_completeness_stats.Constraint_intraresidue_count 447
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1188
_NOE_completeness_stats.Constraint_expected_count 2087
_NOE_completeness_stats.Constraint_matched_count 658
_NOE_completeness_stats.Constraint_unmatched_count 530
_NOE_completeness_stats.Constraint_exp_nonobs_count 1429
_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 496 781 341 43.7 0.9 .
medium-range 322 482 144 29.9 -0.1 .
long-range 370 824 173 21.0 -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 11 4 0 0 1 2 1 0 0 0 . 0 36.4 36.4
shell 2.00 2.50 181 109 0 0 6 39 30 15 12 5 . 2 60.2 58.9
shell 2.50 3.00 355 146 0 0 5 35 39 36 13 8 . 10 41.1 47.3
shell 3.00 3.50 574 177 0 0 3 38 30 47 24 25 . 10 30.8 38.9
shell 3.50 4.00 966 222 0 0 5 18 20 61 41 47 . 30 23.0 31.5
shell 4.00 4.50 1554 223 0 0 1 9 14 41 48 55 . 55 14.4 24.2
shell 4.50 5.00 2082 152 0 0 0 3 6 24 30 53 . 36 7.3 18.0
shell 5.00 5.50 2765 88 0 0 0 1 1 11 16 25 . 34 3.2 13.2
shell 5.50 6.00 3085 52 0 0 0 0 0 2 4 17 . 29 1.7 10.1
shell 6.00 6.50 3353 10 0 0 0 0 0 0 0 2 . 8 0.3 7.9
shell 6.50 7.00 3766 4 0 0 0 0 0 0 0 1 . 3 0.1 6.4
shell 7.00 7.50 4004 1 0 0 0 0 0 0 0 0 . 1 0.0 5.2
shell 7.50 8.00 4316 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.00 8.50 4848 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.50 9.00 5121 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
sums . . 36981 1188 0 0 21 145 141 237 188 238 . 218 . .
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 31 LEU 7 18 40 11 27.5 -0.2 .
1 32 ASP 4 15 17 8 47.1 0.8 .
1 33 GLN 7 17 16 10 62.5 1.6 >sigma
1 34 ILE 6 23 31 13 41.9 0.5 .
1 35 LEU 7 27 64 16 25.0 -0.4 .
1 36 ARG 7 24 28 17 60.7 1.5 >sigma
1 37 ALA 3 21 20 11 55.0 1.2 >sigma
1 38 THR 4 23 26 13 50.0 1.0 .
1 39 VAL 5 39 52 25 48.1 0.9 .
1 40 GLU 5 16 21 11 52.4 1.1 >sigma
1 41 GLU 5 6 13 3 23.1 -0.5 .
1 42 VAL 5 17 37 10 27.0 -0.2 .
1 43 ARG 7 8 40 6 15.0 -0.9 .
1 44 ALA 3 13 16 6 37.5 0.3 .
1 45 PHE 7 15 19 10 52.6 1.1 >sigma
1 46 LEU 7 15 34 9 26.5 -0.3 .
1 47 GLY 3 11 11 7 63.6 1.7 >sigma
1 48 THR 4 11 26 6 23.1 -0.5 .
1 49 ASP 4 14 13 8 61.5 1.6 >sigma
1 50 ARG 7 14 46 6 13.0 -1.0 .
1 51 VAL 5 20 50 12 24.0 -0.4 .
1 52 LYS 7 17 61 10 16.4 -0.8 .
1 53 VAL 5 27 44 17 38.6 0.4 .
1 54 TYR 6 22 36 7 19.4 -0.6 .
1 55 ARG 7 17 19 8 42.1 0.5 .
1 56 PHE 7 18 33 8 24.2 -0.4 .
1 57 ASP 4 15 18 8 44.4 0.7 .
1 58 PRO 5 4 11 2 18.2 -0.7 .
1 59 GLU 5 8 15 5 33.3 0.1 .
1 60 GLY 3 16 14 7 50.0 1.0 .
1 61 HIS 6 18 19 9 47.4 0.8 .
1 62 GLY 3 15 13 7 53.8 1.2 >sigma
1 63 THR 4 18 20 9 45.0 0.7 .
1 64 VAL 5 18 45 8 17.8 -0.7 .
1 65 VAL 5 21 31 12 38.7 0.4 .
1 66 ALA 3 32 37 25 67.6 1.9 >sigma
1 67 GLU 5 17 46 11 23.9 -0.4 .
1 68 ALA 3 14 27 8 29.6 -0.1 .
1 69 ARG 7 10 26 5 19.2 -0.7 .
1 70 GLY 3 12 10 4 40.0 0.4 .
1 71 GLY 3 4 7 1 14.3 -0.9 .
1 72 GLU 5 6 15 3 20.0 -0.6 .
1 73 ARG 7 9 16 4 25.0 -0.4 .
1 74 LEU 7 8 38 4 10.5 -1.1 >sigma
1 75 PRO 5 3 12 2 16.7 -0.8 .
1 76 SER 4 6 16 2 12.5 -1.0 >sigma
1 77 LEU 7 13 39 6 15.4 -0.9 .
1 78 LEU 7 21 35 12 34.3 0.1 .
1 79 GLY 3 14 12 9 75.0 2.3 >sigma
1 80 LEU 7 23 25 11 44.0 0.6 .
1 81 THR 4 19 15 9 60.0 1.5 >sigma
1 82 PHE 7 13 30 9 30.0 -0.1 .
1 83 PRO 5 0 14 0 0.0 -1.7 >sigma
1 84 ALA 3 10 17 5 29.4 -0.1 .
1 85 GLY 3 4 10 4 40.0 0.4 .
1 86 ASP 4 7 14 5 35.7 0.2 .
1 87 ILE 6 8 24 4 16.7 -0.8 .
1 88 PRO 5 0 13 0 0.0 -1.7 >sigma
1 89 GLU 5 0 21 0 0.0 -1.7 >sigma
1 90 GLU 5 8 17 5 29.4 -0.1 .
1 91 ALA 3 13 21 7 33.3 0.1 .
1 92 ARG 7 6 36 5 13.9 -0.9 .
1 93 ARG 7 16 31 9 29.0 -0.1 .
1 94 LEU 7 26 34 13 38.2 0.3 .
1 95 PHE 7 23 57 11 19.3 -0.6 .
1 96 ARG 7 18 30 8 26.7 -0.3 .
1 97 LEU 7 18 34 13 38.2 0.3 .
1 98 ALA 3 19 22 10 45.5 0.7 .
1 99 GLN 7 25 29 11 37.9 0.3 .
1 100 VAL 5 15 14 6 42.9 0.6 .
1 101 ARG 7 9 33 5 15.2 -0.9 .
1 102 VAL 5 19 35 11 31.4 -0.0 .
1 103 ILE 6 27 38 14 36.8 0.3 .
1 104 VAL 5 15 18 7 38.9 0.4 .
1 105 ASP 4 16 23 11 47.8 0.8 .
1 106 VAL 5 31 32 16 50.0 1.0 .
1 107 GLU 5 22 19 14 73.7 2.2 >sigma
1 108 ALA 3 22 18 11 61.1 1.5 >sigma
1 109 GLN 7 15 10 8 80.0 2.5 >sigma
1 110 SER 4 15 13 6 46.2 0.8 .
1 111 ARG 7 8 20 4 20.0 -0.6 .
1 112 SER 4 13 22 8 36.4 0.2 .
1 113 ILE 6 13 8 6 75.0 2.3 >sigma
1 114 SER 4 5 8 4 50.0 1.0 .
1 115 GLN 7 0 9 0 0.0 -1.7 >sigma
1 116 PRO 5 0 9 0 0.0 -1.7 >sigma
1 117 GLU 5 0 9 0 0.0 -1.7 >sigma
1 118 SER 4 0 8 0 0.0 -1.7 >sigma
1 119 TRP 10 0 6 0 0.0 -1.7 >sigma
1 120 GLY 3 0 6 0 0.0 -1.7 >sigma
1 121 LEU 7 0 7 0 0.0 -1.7 >sigma
1 122 SER 4 0 9 0 0.0 -1.7 >sigma
1 123 ALA 3 1 11 1 9.1 -1.2 >sigma
1 124 ARG 7 3 9 3 33.3 0.1 .
1 125 VAL 5 3 10 3 30.0 -0.1 .
1 126 PRO 5 2 8 2 25.0 -0.4 .
1 127 LEU 7 3 13 2 15.4 -0.9 .
1 128 GLY 3 0 10 0 0.0 -1.7 >sigma
1 129 GLU 5 0 14 0 0.0 -1.7 >sigma
1 130 PRO 5 7 14 5 35.7 0.2 .
1 131 LEU 7 8 10 4 40.0 0.4 .
1 132 GLN 7 13 24 8 33.3 0.1 .
1 133 ARG 7 3 29 2 6.9 -1.3 >sigma
1 134 PRO 5 12 25 6 24.0 -0.4 .
1 135 VAL 5 16 36 7 19.4 -0.6 .
1 136 ASP 4 14 20 9 45.0 0.7 .
1 137 PRO 5 12 24 9 37.5 0.3 .
1 138 CYS 4 11 14 7 50.0 1.0 .
1 139 HIS 6 16 30 10 33.3 0.1 .
1 140 VAL 5 24 38 13 34.2 0.1 .
1 141 HIS 6 13 16 6 37.5 0.3 .
1 142 TYR 6 17 26 8 30.8 -0.0 .
1 143 LEU 7 40 54 21 38.9 0.4 .
1 144 LYS 7 28 27 10 37.0 0.3 .
1 145 SER 4 14 16 6 37.5 0.3 .
1 146 MET 6 30 36 16 44.4 0.7 .
1 147 GLY 3 14 11 5 45.5 0.7 .
1 148 VAL 5 35 50 21 42.0 0.5 .
1 149 ALA 3 26 24 15 62.5 1.6 >sigma
1 150 SER 4 21 16 7 43.8 0.6 .
1 151 SER 4 21 24 11 45.8 0.7 .
1 152 LEU 7 23 36 12 33.3 0.1 .
1 153 VAL 5 21 42 10 23.8 -0.4 .
1 154 VAL 5 20 34 11 32.4 0.0 .
1 155 PRO 5 8 40 4 10.0 -1.1 >sigma
1 156 LEU 7 18 68 15 22.1 -0.5 .
1 157 MET 6 21 35 8 22.9 -0.5 .
1 158 HIS 6 10 21 5 23.8 -0.4 .
1 159 HIS 6 0 9 0 0.0 -1.7 >sigma
1 160 GLN 7 3 10 2 20.0 -0.6 .
1 161 GLU 5 18 17 8 47.1 0.8 .
1 162 LEU 7 22 54 11 20.4 -0.6 .
1 163 TRP 10 20 28 10 35.7 0.2 .
1 164 GLY 3 14 24 10 41.7 0.5 .
1 165 LEU 7 14 48 7 14.6 -0.9 .
1 166 LEU 7 22 64 15 23.4 -0.4 .
1 167 VAL 5 21 39 12 30.8 -0.0 .
1 168 SER 4 23 26 11 42.3 0.6 .
1 169 HIS 6 22 32 11 34.4 0.1 .
1 170 HIS 6 21 17 12 70.6 2.0 >sigma
1 171 ALA 3 22 12 9 75.0 2.3 >sigma
1 172 GLU 5 9 13 5 38.5 0.4 .
1 173 PRO 5 0 15 0 0.0 -1.7 >sigma
1 174 ARG 7 0 10 0 0.0 -1.7 >sigma
1 175 PRO 5 3 9 2 22.2 -0.5 .
1 176 TYR 6 10 19 7 36.8 0.3 .
1 177 SER 4 5 16 3 18.8 -0.7 .
1 178 GLN 7 2 12 2 16.7 -0.8 .
1 179 GLU 5 3 14 2 14.3 -0.9 .
1 180 GLU 5 0 19 0 0.0 -1.7 >sigma
1 181 LEU 7 0 30 0 0.0 -1.7 >sigma
1 182 GLN 7 4 16 3 18.8 -0.7 .
1 183 VAL 5 5 22 3 13.6 -0.9 .
1 184 VAL 5 4 35 3 8.6 -1.2 >sigma
1 185 GLN 7 3 27 3 11.1 -1.1 >sigma
1 186 LEU 7 2 20 1 5.0 -1.4 >sigma
1 187 LEU 7 17 27 8 29.6 -0.1 .
1 188 ALA 3 25 32 18 56.3 1.3 >sigma
1 189 ASP 4 17 18 9 50.0 1.0 .
1 190 GLN 7 12 22 10 45.5 0.7 .
1 191 VAL 5 28 47 18 38.3 0.3 .
1 192 SER 4 18 31 10 32.3 0.0 .
1 193 ILE 6 25 27 16 59.3 1.4 >sigma
1 194 ALA 3 24 25 15 60.0 1.5 >sigma
1 195 ILE 6 46 50 24 48.0 0.9 .
1 196 ALA 3 19 26 12 46.2 0.8 .
1 197 GLN 7 23 21 15 71.4 2.1 >sigma
1 198 ALA 3 17 22 8 36.4 0.2 .
1 199 GLU 5 17 21 9 42.9 0.6 .
1 200 LEU 7 13 14 7 50.0 1.0 .
1 201 SER 4 4 10 2 20.0 -0.6 .
1 202 LEU 7 0 6 0 0.0 -1.7 >sigma
stop_
save_
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