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 |
|
|
639495 |
6q6e   |
34336 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6q6e
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 221
_NOE_completeness_stats.Total_atom_count 3564
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1255
_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 34.6
_NOE_completeness_stats.Constraint_unexpanded_count 2491
_NOE_completeness_stats.Constraint_count 2673
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2483
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 122
_NOE_completeness_stats.Constraint_intraresidue_count 1096
_NOE_completeness_stats.Constraint_surplus_count 156
_NOE_completeness_stats.Constraint_observed_count 1299
_NOE_completeness_stats.Constraint_expected_count 2367
_NOE_completeness_stats.Constraint_matched_count 819
_NOE_completeness_stats.Constraint_unmatched_count 480
_NOE_completeness_stats.Constraint_exp_nonobs_count 1548
_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 683 1006 529 52.6 1.0 >sigma
medium-range 298 723 130 18.0 -0.7 .
long-range 318 638 160 25.1 -0.3 .
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 10 5 1 0 0 2 1 0 0 1 . 0 50.0 50.0
shell 2.00 2.50 103 60 0 11 12 14 12 3 1 2 . 5 58.3 57.5
shell 2.50 3.00 493 261 0 6 27 72 80 41 13 4 . 18 52.9 53.8
shell 3.00 3.50 633 194 0 3 7 33 27 51 31 11 . 31 30.6 42.0
shell 3.50 4.00 1128 299 0 0 9 27 34 60 68 29 . 72 26.5 34.6
shell 4.00 4.50 1716 196 0 0 1 0 5 30 33 23 . 104 11.4 24.9
shell 4.50 5.00 2570 108 0 0 1 1 2 9 13 7 . 75 4.2 16.9
shell 5.00 5.50 3492 87 0 0 0 0 0 0 2 3 . 82 2.5 11.9
shell 5.50 6.00 4165 54 0 0 0 0 0 0 3 3 . 48 1.3 8.8
shell 6.00 6.50 4334 20 0 0 0 0 1 0 0 0 . 19 0.5 6.9
shell 6.50 7.00 4549 9 0 0 0 0 0 0 0 0 . 9 0.2 5.6
shell 7.00 7.50 4828 3 0 0 0 0 0 0 1 0 . 2 0.1 4.6
shell 7.50 8.00 5545 2 0 0 0 0 0 0 0 0 . 2 0.0 3.9
shell 8.00 8.50 5687 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
shell 8.50 9.00 5956 1 0 0 0 0 0 0 0 0 . 1 0.0 2.9
sums . . 45209 1299 1 20 57 149 162 194 165 83 . 468 . .
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 GLY 3 0 2 0 0.0 -2.0 >sigma
1 2 HIS 6 0 6 0 0.0 -2.0 >sigma
1 3 MET 6 0 9 0 0.0 -2.0 >sigma
1 4 ARG 7 2 9 1 11.1 -1.4 >sigma
1 5 ALA 3 5 6 3 50.0 0.7 .
1 6 VAL 5 5 5 3 60.0 1.2 >sigma
1 7 THR 4 7 9 5 55.6 1.0 .
1 8 PRO 5 9 8 8 100.0 3.4 >sigma
1 9 MET 6 7 9 5 55.6 1.0 .
1 10 LYS 7 5 7 3 42.9 0.3 .
1 11 ARG 7 8 8 5 62.5 1.3 >sigma
1 12 VAL 5 10 10 6 60.0 1.2 >sigma
1 13 PRO 5 4 21 3 14.3 -1.3 >sigma
1 14 ILE 6 20 26 10 38.5 0.0 .
1 15 LEU 7 7 28 4 14.3 -1.3 >sigma
1 16 ALA 3 5 20 2 10.0 -1.5 >sigma
1 17 ASN 6 11 20 6 30.0 -0.4 .
1 18 PHE 7 21 47 16 34.0 -0.2 .
1 19 GLU 5 14 20 10 50.0 0.7 .
1 20 GLU 5 10 20 8 40.0 0.1 .
1 21 TRP 10 29 46 11 23.9 -0.7 .
1 22 MET 6 22 30 12 40.0 0.1 .
1 23 LYS 7 5 16 2 12.5 -1.3 >sigma
1 24 MET 6 14 42 3 7.1 -1.6 >sigma
1 25 ALA 3 16 27 11 40.7 0.2 .
1 26 THR 4 11 15 7 46.7 0.5 .
1 27 ASP 4 8 10 5 50.0 0.7 .
1 28 ASN 6 12 12 7 58.3 1.1 >sigma
1 29 LYS 7 9 22 5 22.7 -0.8 .
1 30 ILE 6 39 48 16 33.3 -0.2 .
1 31 ASN 6 18 14 6 42.9 0.3 .
1 32 ALA 3 17 17 8 47.1 0.5 .
1 33 ALA 3 15 15 8 53.3 0.8 .
1 34 ASN 6 19 24 6 25.0 -0.7 .
1 35 SER 4 15 26 7 26.9 -0.6 .
1 36 TRP 10 41 42 16 38.1 0.0 .
1 37 ASN 6 11 7 6 85.7 2.6 >sigma
1 38 PHE 7 28 35 12 34.3 -0.2 .
1 39 ALA 3 5 20 0 0.0 -2.0 >sigma
1 40 LEU 7 11 43 3 7.0 -1.6 >sigma
1 41 ILE 6 18 48 7 14.6 -1.2 >sigma
1 42 ASP 4 6 16 5 31.3 -0.3 .
1 43 TYR 6 18 37 8 21.6 -0.9 .
1 44 PHE 7 13 41 8 19.5 -1.0 .
1 45 HIS 6 10 17 5 29.4 -0.4 .
1 46 ASP 4 2 11 2 18.2 -1.0 >sigma
1 47 MET 6 17 37 13 35.1 -0.1 .
1 48 SER 4 0 10 0 0.0 -2.0 >sigma
1 49 LEU 7 20 36 13 36.1 -0.1 .
1 50 LEU 7 9 16 6 37.5 -0.0 .
1 51 LYS 7 12 37 8 21.6 -0.9 .
1 52 GLU 5 12 7 6 85.7 2.6 >sigma
1 53 GLY 3 5 5 3 60.0 1.2 >sigma
1 54 ASP 4 5 5 3 60.0 1.2 >sigma
1 55 SER 4 14 11 6 54.5 0.9 .
1 56 VAL 5 44 43 21 48.8 0.6 .
1 57 ASN 6 5 16 3 18.8 -1.0 >sigma
1 58 PHE 7 33 57 15 26.3 -0.6 .
1 59 GLN 7 24 22 13 59.1 1.2 >sigma
1 60 LYS 7 17 28 13 46.4 0.5 .
1 61 ALA 3 15 31 12 38.7 0.1 .
1 62 SER 4 6 26 5 19.2 -1.0 .
1 63 CYS 4 7 14 6 42.9 0.3 .
1 64 THR 4 10 23 7 30.4 -0.4 .
1 65 LEU 7 7 39 6 15.4 -1.2 >sigma
1 66 ASP 4 8 16 6 37.5 -0.0 .
1 67 GLY 3 9 13 6 46.2 0.5 .
1 68 CYS 4 7 22 6 27.3 -0.6 .
1 69 VAL 5 20 36 12 33.3 -0.2 .
1 70 LYS 7 6 16 5 31.3 -0.3 .
1 71 ILE 6 19 51 10 19.6 -1.0 .
1 72 TYR 6 39 53 23 43.4 0.3 .
1 73 THR 4 22 35 15 42.9 0.3 .
1 74 SER 4 9 19 7 36.8 -0.0 .
1 75 ARG 7 6 56 4 7.1 -1.6 >sigma
1 76 VAL 5 30 58 23 39.7 0.1 .
1 77 ASP 4 9 16 9 56.3 1.0 >sigma
1 78 SER 4 13 23 9 39.1 0.1 .
1 79 VAL 5 36 50 24 48.0 0.6 .
1 80 ALA 3 19 23 14 60.9 1.3 >sigma
1 81 THR 4 9 18 8 44.4 0.4 .
1 82 GLU 5 9 28 8 28.6 -0.5 .
1 83 THR 4 14 28 9 32.1 -0.3 .
1 84 GLY 3 6 11 5 45.5 0.4 .
1 85 LYS 7 5 18 4 22.2 -0.8 .
1 86 LEU 7 5 19 3 15.8 -1.2 >sigma
1 87 LEU 7 6 15 3 20.0 -0.9 .
1 88 SER 4 9 12 5 41.7 0.2 .
1 89 GLY 3 8 11 6 54.5 0.9 .
1 90 LEU 7 10 12 7 58.3 1.1 >sigma
1 91 ALA 3 15 14 10 71.4 1.8 >sigma
1 92 ASP 4 5 11 5 45.5 0.4 .
1 93 SER 4 3 10 3 30.0 -0.4 .
1 94 ARG 7 5 12 5 41.7 0.2 .
1 95 ASP 4 5 7 3 42.9 0.3 .
1 96 SER 4 4 5 1 20.0 -0.9 .
1 97 LYS 7 3 7 2 28.6 -0.5 .
1 98 LYS 7 4 8 4 50.0 0.7 .
1 99 LYS 7 3 7 3 42.9 0.3 .
1 100 ASP 4 3 7 2 28.6 -0.5 .
1 101 ARG 7 5 8 5 62.5 1.3 >sigma
1 102 GLU 5 10 9 7 77.8 2.2 >sigma
1 103 ASP 4 7 7 5 71.4 1.8 >sigma
1 104 GLY 3 3 7 3 42.9 0.3 .
1 105 GLY 3 2 6 2 33.3 -0.2 .
1 106 GLY 3 2 6 2 33.3 -0.2 .
1 107 SER 4 1 6 1 16.7 -1.1 >sigma
1 108 GLY 3 0 6 0 0.0 -2.0 >sigma
1 109 GLY 3 2 6 1 16.7 -1.1 >sigma
1 110 SER 4 3 6 3 50.0 0.7 .
1 111 LEU 7 4 7 2 28.6 -0.5 .
1 112 ARG 7 2 8 1 12.5 -1.3 >sigma
1 113 LYS 7 2 8 2 25.0 -0.7 .
1 114 LYS 7 13 9 5 55.6 1.0 .
1 115 ILE 6 39 17 12 70.6 1.8 >sigma
1 116 ASN 6 17 20 8 40.0 0.1 .
1 117 PRO 5 9 12 5 41.7 0.2 .
1 118 LYS 7 18 20 11 55.0 0.9 .
1 119 VAL 5 28 29 16 55.2 0.9 .
1 120 MET 6 29 21 11 52.4 0.8 .
1 121 ASN 6 27 18 12 66.7 1.6 >sigma
1 122 MET 6 6 16 4 25.0 -0.7 .
1 123 ILE 6 26 43 18 41.9 0.2 .
1 124 ASP 4 11 17 8 47.1 0.5 .
1 125 SER 4 10 14 8 57.1 1.1 >sigma
1 126 VAL 5 25 34 16 47.1 0.5 .
1 127 GLU 5 17 22 15 68.2 1.6 >sigma
1 128 LYS 7 7 18 6 33.3 -0.2 .
1 129 LYS 7 5 17 5 29.4 -0.4 .
1 130 GLU 5 11 19 9 47.4 0.5 .
1 131 MET 6 10 19 8 42.1 0.2 .
1 132 SER 4 13 14 9 64.3 1.4 >sigma
1 133 LEU 7 15 39 10 25.6 -0.6 .
1 134 LYS 7 8 16 6 37.5 -0.0 .
1 135 HIS 6 16 19 10 52.6 0.8 .
1 136 MET 6 26 36 20 55.6 1.0 .
1 137 MET 6 24 37 17 45.9 0.4 .
1 138 LYS 7 3 17 3 17.6 -1.1 >sigma
1 139 THR 4 14 22 8 36.4 -0.1 .
1 140 VAL 5 29 44 18 40.9 0.2 .
1 141 LEU 7 13 32 9 28.1 -0.5 .
1 142 LYS 7 9 22 6 27.3 -0.6 .
1 143 ASP 4 12 32 6 18.8 -1.0 >sigma
1 144 LYS 7 3 40 2 5.0 -1.8 >sigma
1 145 HIS 6 13 19 8 42.1 0.2 .
1 146 LYS 7 7 35 7 20.0 -0.9 .
1 147 ILE 6 22 49 14 28.6 -0.5 .
1 148 GLU 5 9 22 7 31.8 -0.3 .
1 149 GLU 5 13 17 7 41.2 0.2 .
1 150 THR 4 21 29 12 41.4 0.2 .
1 151 ILE 6 19 44 12 27.3 -0.6 .
1 152 ALA 3 11 15 7 46.7 0.5 .
1 153 THR 4 21 23 15 65.2 1.5 >sigma
1 154 LEU 7 33 58 24 41.4 0.2 .
1 155 ASP 4 14 26 11 42.3 0.3 .
1 156 GLU 5 7 18 6 33.3 -0.2 .
1 157 TYR 6 18 37 12 32.4 -0.3 .
1 158 LYS 7 8 46 6 13.0 -1.3 >sigma
1 159 ARG 7 8 18 6 33.3 -0.2 .
1 160 LYS 7 8 15 7 46.7 0.5 .
1 161 ALA 3 16 14 8 57.1 1.1 >sigma
1 162 SER 4 7 6 4 66.7 1.6 >sigma
1 163 GLY 3 2 8 2 25.0 -0.7 .
1 164 GLY 3 1 6 1 16.7 -1.1 >sigma
1 165 SER 4 2 7 1 14.3 -1.3 >sigma
1 166 ALA 3 0 8 0 0.0 -2.0 >sigma
1 167 GLY 3 1 14 1 7.1 -1.6 >sigma
1 168 THR 4 21 24 11 45.8 0.4 .
1 169 ARG 7 3 12 3 25.0 -0.7 .
1 170 MET 6 11 31 7 22.6 -0.8 .
1 171 PHE 7 21 64 13 20.3 -0.9 .
1 172 GLU 5 10 30 7 23.3 -0.8 .
1 173 ASP 4 14 15 10 66.7 1.6 >sigma
1 174 ARG 7 14 30 9 30.0 -0.4 .
1 175 LYS 7 18 50 13 26.0 -0.6 .
1 176 GLU 5 14 23 11 47.8 0.6 .
1 177 LYS 7 8 22 8 36.4 -0.1 .
1 178 ALA 3 13 29 10 34.5 -0.2 .
1 179 LEU 7 15 31 12 38.7 0.1 .
1 180 LYS 7 10 17 8 47.1 0.5 .
1 181 THR 4 9 25 8 32.0 -0.3 .
1 182 MET 6 15 44 12 27.3 -0.6 .
1 183 ALA 3 6 19 6 31.6 -0.3 .
1 184 LYS 7 8 19 7 36.8 -0.0 .
1 185 LYS 7 4 31 4 12.9 -1.3 >sigma
1 186 ASP 4 5 18 4 22.2 -0.8 .
1 187 LEU 7 10 16 7 43.8 0.3 .
1 188 LYS 7 6 18 4 22.2 -0.8 .
1 189 LEU 7 13 53 8 15.1 -1.2 >sigma
1 190 GLN 7 6 19 3 15.8 -1.2 >sigma
1 191 GLU 5 11 22 7 31.8 -0.3 .
1 192 ILE 6 24 43 16 37.2 -0.0 .
1 193 THR 4 16 25 12 48.0 0.6 .
1 194 GLU 5 7 15 6 40.0 0.1 .
1 195 LEU 7 12 19 9 47.4 0.5 .
1 196 LEU 7 20 34 13 38.2 0.0 .
1 197 ARG 7 11 12 7 58.3 1.1 >sigma
1 198 ASP 4 9 11 6 54.5 0.9 .
1 199 GLU 5 10 12 6 50.0 0.7 .
1 200 ILE 6 11 22 7 31.8 -0.3 .
1 201 GLU 5 12 11 7 63.6 1.4 >sigma
1 202 PRO 5 10 16 8 50.0 0.7 .
1 203 LYS 7 11 13 9 69.2 1.7 >sigma
1 204 LEU 7 19 29 13 44.8 0.4 .
1 205 GLU 5 12 18 10 55.6 1.0 .
1 206 LYS 7 13 18 8 44.4 0.4 .
1 207 LEU 7 28 41 15 36.6 -0.1 .
1 208 ARG 7 11 19 6 31.6 -0.3 .
1 209 GLN 7 5 13 3 23.1 -0.8 .
1 210 GLU 5 1 15 1 6.7 -1.7 >sigma
1 211 LYS 7 0 23 0 0.0 -2.0 >sigma
1 212 ARG 7 2 12 2 16.7 -1.1 >sigma
1 213 ALA 3 6 9 4 44.4 0.4 .
1 214 PHE 7 6 16 4 25.0 -0.7 .
1 215 LEU 7 7 22 5 22.7 -0.8 .
1 216 ASP 4 8 8 6 75.0 2.0 >sigma
1 217 PHE 7 22 16 12 75.0 2.0 >sigma
1 218 GLN 7 7 11 7 63.6 1.4 >sigma
1 219 GLN 7 11 11 7 63.6 1.4 >sigma
1 220 THR 4 14 13 9 69.2 1.7 >sigma
1 221 GLN 7 4 5 3 60.0 1.2 >sigma
stop_
save_
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