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 |
|
|
428918 |
2ilx   |
5202 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ilx
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 219
_NOE_completeness_stats.Total_atom_count 3432
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1212
_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 22.9
_NOE_completeness_stats.Constraint_unexpanded_count 1627
_NOE_completeness_stats.Constraint_count 1627
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2676
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 534
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1093
_NOE_completeness_stats.Constraint_expected_count 2676
_NOE_completeness_stats.Constraint_matched_count 614
_NOE_completeness_stats.Constraint_unmatched_count 479
_NOE_completeness_stats.Constraint_exp_nonobs_count 2062
_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 560 892 371 41.6 1.0 >sigma
medium-range 189 556 78 14.0 -0.5 .
long-range 344 1228 165 13.4 -0.5 .
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 21 1 0 0 0 0 1 0 0 0 . 0 4.8 4.8
shell 2.00 2.50 253 103 0 6 43 22 18 6 3 1 . 4 40.7 38.0
shell 2.50 3.00 445 173 0 3 81 15 29 12 15 8 . 10 38.9 38.5
shell 3.00 3.50 707 149 0 0 9 18 31 16 19 17 . 39 21.1 29.9
shell 3.50 4.00 1250 188 0 1 1 7 38 26 37 22 . 56 15.0 22.9
shell 4.00 4.50 2057 206 0 0 0 1 16 18 73 11 . 87 10.0 17.3
shell 4.50 5.00 2874 125 0 0 0 0 2 6 37 13 . 67 4.3 12.4
shell 5.00 5.50 3466 86 0 0 0 0 0 1 13 7 . 65 2.5 9.3
shell 5.50 6.00 4180 46 0 0 0 0 0 1 1 0 . 44 1.1 7.1
shell 6.00 6.50 4621 10 0 0 0 0 0 0 0 3 . 7 0.2 5.5
shell 6.50 7.00 4979 5 0 0 0 0 0 0 0 0 . 5 0.1 4.4
shell 7.00 7.50 5414 1 0 0 0 0 0 0 0 0 . 1 0.0 3.6
shell 7.50 8.00 5999 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
shell 8.00 8.50 6662 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
shell 8.50 9.00 6979 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
sums . . 49907 1093 0 10 134 63 135 86 198 82 . 385 . .
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 -1.5 >sigma
1 2 SER 4 0 6 0 0.0 -1.5 >sigma
1 3 HIS 6 0 7 0 0.0 -1.5 >sigma
1 4 MET 6 0 8 0 0.0 -1.5 >sigma
1 5 PHE 7 0 10 0 0.0 -1.5 >sigma
1 6 LEU 7 0 12 0 0.0 -1.5 >sigma
1 7 PRO 5 0 22 0 0.0 -1.5 >sigma
1 8 LEU 7 7 39 3 7.7 -1.1 >sigma
1 9 TYR 6 9 42 4 9.5 -1.0 .
1 10 PHE 7 11 38 3 7.9 -1.1 >sigma
1 11 GLY 3 9 20 5 25.0 -0.1 .
1 12 TRP 10 10 35 4 11.4 -0.9 .
1 13 PHE 7 14 35 5 14.3 -0.7 .
1 14 LEU 7 14 67 5 7.5 -1.1 >sigma
1 15 THR 4 9 15 1 6.7 -1.1 >sigma
1 16 LYS 7 1 16 0 0.0 -1.5 >sigma
1 17 LYS 7 0 15 0 0.0 -1.5 >sigma
1 18 SER 4 1 41 1 2.4 -1.4 >sigma
1 19 SER 4 7 21 4 19.0 -0.4 .
1 20 GLU 5 5 18 4 22.2 -0.2 .
1 21 THR 4 18 21 10 47.6 1.2 >sigma
1 22 LEU 7 8 62 7 11.3 -0.9 .
1 23 ARG 7 5 26 4 15.4 -0.6 .
1 24 LYS 7 6 20 4 20.0 -0.4 .
1 25 ALA 3 17 20 9 45.0 1.1 >sigma
1 26 GLY 3 7 23 5 21.7 -0.3 .
1 27 GLN 7 4 21 4 19.0 -0.4 .
1 28 VAL 5 16 28 8 28.6 0.1 .
1 29 PHE 7 10 35 5 14.3 -0.7 .
1 30 LEU 7 20 38 8 21.1 -0.3 .
1 31 GLU 5 8 19 4 21.1 -0.3 .
1 32 GLU 5 11 18 7 38.9 0.7 .
1 33 LEU 7 19 43 9 20.9 -0.3 .
1 34 GLY 3 8 19 7 36.8 0.6 .
1 35 ASN 6 9 8 5 62.5 2.1 >sigma
1 36 HIS 6 10 23 5 21.7 -0.3 .
1 37 LYS 7 6 8 4 50.0 1.4 >sigma
1 38 ALA 3 12 21 9 42.9 1.0 .
1 39 PHE 7 9 37 8 21.6 -0.3 .
1 40 LYS 7 9 18 7 38.9 0.7 .
1 41 LYS 7 8 14 6 42.9 1.0 .
1 42 GLU 5 9 21 5 23.8 -0.1 .
1 43 LEU 7 24 21 11 52.4 1.5 >sigma
1 44 ARG 7 12 16 7 43.8 1.0 >sigma
1 45 HIS 6 10 16 6 37.5 0.7 .
1 46 PHE 7 8 22 5 22.7 -0.2 .
1 47 ILE 6 23 20 8 40.0 0.8 .
1 48 SER 4 9 8 4 50.0 1.4 >sigma
1 49 GLY 3 7 7 3 42.9 1.0 .
1 50 ASP 4 5 7 4 57.1 1.8 >sigma
1 51 GLU 5 2 10 2 20.0 -0.4 .
1 52 PRO 5 0 11 0 0.0 -1.5 >sigma
1 53 LYS 7 3 17 1 5.9 -1.2 >sigma
1 54 GLU 5 7 14 4 28.6 0.1 .
1 55 LYS 7 13 11 7 63.6 2.2 >sigma
1 56 LEU 7 19 16 5 31.3 0.3 .
1 57 ASP 4 4 7 1 14.3 -0.7 .
1 58 LEU 7 16 35 7 20.0 -0.4 .
1 59 VAL 5 14 23 5 21.7 -0.3 .
1 60 SER 4 10 14 7 50.0 1.4 >sigma
1 61 TYR 6 9 51 6 11.8 -0.8 .
1 62 PHE 7 14 46 8 17.4 -0.5 .
1 63 GLY 3 9 12 5 41.7 0.9 .
1 64 LYS 7 12 37 8 21.6 -0.3 .
1 65 ARG 7 4 24 4 16.7 -0.6 .
1 66 PRO 5 0 16 0 0.0 -1.5 >sigma
1 67 PRO 5 3 12 3 25.0 -0.1 .
1 68 GLY 3 6 11 5 45.5 1.1 >sigma
1 69 VAL 5 9 14 4 28.6 0.1 .
1 70 LEU 7 12 47 7 14.9 -0.7 .
1 71 HIS 6 11 23 6 26.1 -0.0 .
1 72 CYS 4 13 17 7 41.2 0.9 .
1 73 THR 4 7 14 2 14.3 -0.7 .
1 74 THR 4 9 29 2 6.9 -1.1 >sigma
1 75 LYS 7 3 19 2 10.5 -0.9 .
1 76 PHE 7 4 30 0 0.0 -1.5 >sigma
1 77 CYS 4 15 22 7 31.8 0.3 .
1 78 ASP 4 11 27 8 29.6 0.2 .
1 79 TYR 6 5 19 4 21.1 -0.3 .
1 80 GLY 3 11 12 6 50.0 1.4 >sigma
1 81 LYS 7 11 12 6 50.0 1.4 >sigma
1 82 ALA 3 24 15 10 66.7 2.3 >sigma
1 83 THR 4 7 7 3 42.9 1.0 .
1 84 GLY 3 4 12 2 16.7 -0.6 .
1 85 ALA 3 18 20 9 45.0 1.1 >sigma
1 86 GLU 5 13 13 6 46.2 1.2 >sigma
1 87 GLU 5 10 15 4 26.7 0.0 .
1 88 TYR 6 7 35 4 11.4 -0.9 .
1 89 ALA 3 17 19 10 52.6 1.5 >sigma
1 90 GLN 7 11 11 7 63.6 2.2 >sigma
1 91 GLN 7 11 31 8 25.8 -0.0 .
1 92 ASP 4 10 11 7 63.6 2.2 >sigma
1 93 VAL 5 21 41 14 34.1 0.5 .
1 94 VAL 5 22 54 17 31.5 0.3 .
1 95 ARG 7 12 20 7 35.0 0.5 .
1 96 ARG 7 12 12 6 50.0 1.4 >sigma
1 97 SER 4 9 19 7 36.8 0.6 .
1 98 TYR 6 5 26 2 7.7 -1.1 >sigma
1 99 GLY 3 6 11 4 36.4 0.6 .
1 100 LYS 7 11 14 7 50.0 1.4 >sigma
1 101 ALA 3 13 20 9 45.0 1.1 >sigma
1 102 PHE 7 12 12 8 66.7 2.3 >sigma
1 103 LYS 7 18 31 9 29.0 0.2 .
1 104 LEU 7 26 47 17 36.2 0.6 .
1 105 SER 4 11 12 6 50.0 1.4 >sigma
1 106 ILE 6 28 59 15 25.4 -0.0 .
1 107 SER 4 13 19 6 31.6 0.3 .
1 108 ALA 3 16 29 12 41.4 0.9 .
1 109 LEU 7 16 49 9 18.4 -0.5 .
1 110 PHE 7 14 48 7 14.6 -0.7 .
1 111 VAL 5 23 36 15 41.7 0.9 .
1 112 THR 4 9 30 7 23.3 -0.2 .
1 113 PRO 5 0 24 0 0.0 -1.5 >sigma
1 114 LYS 7 2 50 2 4.0 -1.3 >sigma
1 115 THR 4 10 33 6 18.2 -0.5 .
1 116 ALA 3 19 24 12 50.0 1.4 >sigma
1 117 GLY 3 11 20 7 35.0 0.5 .
1 118 ALA 3 8 32 4 12.5 -0.8 .
1 119 GLN 7 15 18 9 50.0 1.4 >sigma
1 120 VAL 5 19 40 11 27.5 0.1 .
1 121 VAL 5 13 18 7 38.9 0.7 .
1 122 LEU 7 17 32 7 21.9 -0.2 .
1 123 ASN 6 9 12 6 50.0 1.4 >sigma
1 124 GLU 5 7 16 5 31.3 0.3 .
1 125 GLN 7 9 16 5 31.3 0.3 .
1 126 GLU 5 7 34 5 14.7 -0.7 .
1 127 LEU 7 10 16 5 31.3 0.3 .
1 128 GLN 7 13 26 6 23.1 -0.2 .
1 129 LEU 7 22 39 12 30.8 0.3 .
1 130 TRP 10 11 51 5 9.8 -0.9 .
1 131 PRO 5 0 28 0 0.0 -1.5 >sigma
1 132 SER 4 4 11 3 27.3 0.1 .
1 133 ASP 4 6 17 5 29.4 0.2 .
1 134 LEU 7 10 31 5 16.1 -0.6 .
1 135 ASP 4 6 15 4 26.7 0.0 .
1 136 LYS 7 3 14 1 7.1 -1.1 >sigma
1 137 PRO 5 0 41 0 0.0 -1.5 >sigma
1 138 SER 4 4 12 2 16.7 -0.6 .
1 139 SER 4 2 15 2 13.3 -0.7 .
1 140 SER 4 2 18 1 5.6 -1.2 >sigma
1 141 GLU 5 9 18 3 16.7 -0.6 .
1 142 SER 4 6 9 3 33.3 0.4 .
1 143 LEU 7 6 44 1 2.3 -1.4 >sigma
1 144 PRO 5 0 38 0 0.0 -1.5 >sigma
1 145 PRO 5 1 8 0 0.0 -1.5 >sigma
1 146 GLY 3 3 18 2 11.1 -0.9 .
1 147 SER 4 4 20 2 10.0 -0.9 .
1 148 ARG 7 4 37 2 5.4 -1.2 >sigma
1 149 ALA 3 6 27 5 18.5 -0.4 .
1 150 HIS 6 3 16 1 6.3 -1.2 >sigma
1 151 VAL 5 7 30 3 10.0 -0.9 .
1 152 THR 4 10 11 2 18.2 -0.5 .
1 153 LEU 7 5 41 1 2.4 -1.4 >sigma
1 154 GLY 3 4 19 2 10.5 -0.9 .
1 155 CYS 4 16 34 9 26.5 0.0 .
1 156 ALA 3 13 36 8 22.2 -0.2 .
1 157 ALA 3 8 14 4 28.6 0.1 .
1 158 ASP 4 7 18 6 33.3 0.4 .
1 159 VAL 5 19 41 10 24.4 -0.1 .
1 160 GLN 7 4 25 1 4.0 -1.3 >sigma
1 161 PRO 5 0 14 0 0.0 -1.5 >sigma
1 162 VAL 5 6 25 3 12.0 -0.8 .
1 163 GLN 7 10 32 6 18.8 -0.4 .
1 164 THR 4 9 17 5 29.4 0.2 .
1 165 GLY 3 5 16 4 25.0 -0.1 .
1 166 LEU 7 11 23 7 30.4 0.2 .
1 167 ASP 4 10 23 9 39.1 0.7 .
1 168 LEU 7 10 32 5 15.6 -0.6 .
1 169 LEU 7 11 27 8 29.6 0.2 .
1 170 GLU 5 7 19 6 31.6 0.3 .
1 171 ILE 6 16 54 9 16.7 -0.6 .
1 172 LEU 7 11 36 8 22.2 -0.2 .
1 173 GLN 7 10 27 5 18.5 -0.4 .
1 174 GLN 7 7 25 5 20.0 -0.4 .
1 175 VAL 5 18 39 10 25.6 -0.0 .
1 176 LYS 7 9 28 6 21.4 -0.3 .
1 177 GLY 3 9 9 4 44.4 1.1 >sigma
1 178 GLY 3 8 8 5 62.5 2.1 >sigma
1 179 SER 4 10 8 6 75.0 2.8 >sigma
1 180 GLN 7 13 41 6 14.6 -0.7 .
1 181 GLY 3 5 18 5 27.8 0.1 .
1 182 GLU 5 11 23 7 30.4 0.2 .
1 183 GLU 5 10 16 4 25.0 -0.1 .
1 184 VAL 5 22 23 13 56.5 1.8 >sigma
1 185 GLY 3 12 13 9 69.2 2.5 >sigma
1 186 GLU 5 5 17 4 23.5 -0.2 .
1 187 LEU 7 12 43 9 20.9 -0.3 .
1 188 PRO 5 0 11 0 0.0 -1.5 >sigma
1 189 ARG 7 8 14 3 21.4 -0.3 .
1 190 GLY 3 11 17 8 47.1 1.2 >sigma
1 191 LYS 7 10 26 7 26.9 0.0 .
1 192 LEU 7 22 53 13 24.5 -0.1 .
1 193 TYR 6 15 47 7 14.9 -0.7 .
1 194 SER 4 14 26 9 34.6 0.5 .
1 195 LEU 7 22 55 10 18.2 -0.5 .
1 196 GLY 3 8 14 6 42.9 1.0 .
1 197 LYS 7 5 7 4 57.1 1.8 >sigma
1 198 GLY 3 3 13 3 23.1 -0.2 .
1 199 ARG 7 7 45 5 11.1 -0.9 .
1 200 TRP 10 9 38 5 13.2 -0.8 .
1 201 MET 6 20 44 11 25.0 -0.1 .
1 202 LEU 7 31 56 17 30.4 0.2 .
1 203 SER 4 10 17 4 23.5 -0.2 .
1 204 LEU 7 14 39 4 10.3 -0.9 .
1 205 ALA 3 9 14 7 50.0 1.4 >sigma
1 206 LYS 7 9 10 7 70.0 2.5 >sigma
1 207 LYS 7 9 16 6 37.5 0.7 .
1 208 MET 6 19 44 12 27.3 0.1 .
1 209 GLU 5 20 13 8 61.5 2.0 >sigma
1 210 VAL 5 28 61 17 27.9 0.1 .
1 211 LYS 7 16 34 8 23.5 -0.2 .
1 212 ALA 3 21 33 13 39.4 0.8 .
1 213 ILE 6 27 28 15 53.6 1.6 >sigma
1 214 PHE 7 10 50 5 10.0 -0.9 .
1 215 THR 4 18 20 7 35.0 0.5 .
1 216 GLY 3 9 16 4 25.0 -0.1 .
1 217 TYR 6 7 28 3 10.7 -0.9 .
1 218 TYR 6 7 30 6 20.0 -0.4 .
1 219 GLY 3 8 11 4 36.4 0.6 .
stop_
save_
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