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 |
|
|
372237 |
1d1d   |
4384 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1d1d
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 262
_NOE_completeness_stats.Total_atom_count 3395
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1194
_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 38.6
_NOE_completeness_stats.Constraint_unexpanded_count 2207
_NOE_completeness_stats.Constraint_count 2207
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3421
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 168
_NOE_completeness_stats.Constraint_intraresidue_count 31
_NOE_completeness_stats.Constraint_surplus_count 122
_NOE_completeness_stats.Constraint_observed_count 1886
_NOE_completeness_stats.Constraint_expected_count 3313
_NOE_completeness_stats.Constraint_matched_count 1278
_NOE_completeness_stats.Constraint_unmatched_count 608
_NOE_completeness_stats.Constraint_exp_nonobs_count 2035
_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 317 1081 266 24.6 -1.0 >sigma
medium-range 836 998 481 48.2 0.7 .
long-range 733 1234 531 43.0 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 76 63 0 1 9 7 16 11 11 0 . 8 82.9 82.9
shell 2.00 2.50 325 211 0 25 30 18 43 18 32 13 . 32 64.9 68.3
shell 2.50 3.00 640 337 0 95 43 17 40 30 52 24 . 36 52.7 58.7
shell 3.00 3.50 940 383 0 0 13 7 64 16 112 46 . 125 40.7 50.2
shell 3.50 4.00 1332 284 0 0 0 3 4 12 73 56 . 136 21.3 38.6
shell 4.00 4.50 2105 337 0 0 0 0 1 0 88 73 . 175 16.0 29.8
shell 4.50 5.00 2959 204 0 0 0 0 0 0 28 69 . 107 6.9 21.7
shell 5.00 5.50 3492 60 0 0 0 0 0 0 0 15 . 45 1.7 15.8
shell 5.50 6.00 3993 6 0 0 0 0 0 0 0 2 . 4 0.2 11.9
shell 6.00 6.50 4403 1 0 0 0 0 0 0 0 0 . 1 0.0 9.3
shell 6.50 7.00 4749 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.00 7.50 5000 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 7.50 8.00 5827 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 8.00 8.50 6091 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 8.50 9.00 6447 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
sums . . 48379 1886 0 121 95 52 168 87 396 298 . 669 . .
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 33 TRP 10 0 2 0 0.0 -2.2 >sigma
1 34 THR 4 0 6 0 0.0 -2.2 >sigma
1 35 PRO 5 0 7 0 0.0 -2.2 >sigma
1 36 LEU 7 16 23 6 26.1 -0.6 .
1 37 GLU 5 25 35 18 51.4 1.0 .
1 38 PRO 5 6 19 6 31.6 -0.3 .
1 39 LYS 7 24 36 14 38.9 0.2 .
1 40 LEU 7 29 45 21 46.7 0.7 .
1 41 ILE 6 32 59 22 37.3 0.1 .
1 42 THR 4 17 24 11 45.8 0.6 .
1 43 ARG 7 13 25 9 36.0 -0.0 .
1 44 LEU 7 19 38 13 34.2 -0.1 .
1 45 ALA 3 23 32 15 46.9 0.7 .
1 46 ASP 4 11 20 7 35.0 -0.1 .
1 47 THR 4 27 31 16 51.6 1.0 .
1 48 VAL 5 21 50 12 24.0 -0.8 .
1 49 ARG 7 12 26 9 34.6 -0.1 .
1 50 THR 4 11 21 8 38.1 0.1 .
1 51 LYS 7 20 39 16 41.0 0.3 .
1 52 GLY 3 8 15 4 26.7 -0.6 .
1 53 LEU 7 17 39 13 33.3 -0.2 .
1 54 ARG 7 8 12 4 33.3 -0.2 .
1 55 SER 4 4 14 2 14.3 -1.4 >sigma
1 56 PRO 5 1 11 1 9.1 -1.7 >sigma
1 57 ILE 6 26 46 22 47.8 0.7 .
1 58 THR 4 22 39 18 46.2 0.6 .
1 59 MET 6 26 41 18 43.9 0.5 .
1 60 ALA 3 17 16 10 62.5 1.6 >sigma
1 61 GLU 5 22 35 15 42.9 0.4 .
1 62 VAL 5 45 68 35 51.5 1.0 .
1 63 GLU 5 27 28 14 50.0 0.9 .
1 64 ALA 3 17 22 11 50.0 0.9 .
1 65 LEU 7 33 64 21 32.8 -0.2 .
1 66 MET 6 32 63 27 42.9 0.4 .
1 67 SER 4 11 14 8 57.1 1.3 >sigma
1 68 SER 4 7 8 5 62.5 1.6 >sigma
1 69 PRO 5 15 28 11 39.3 0.2 .
1 70 LEU 7 17 51 10 19.6 -1.0 >sigma
1 71 LEU 7 14 46 11 23.9 -0.8 .
1 72 PRO 5 13 41 11 26.8 -0.6 .
1 73 HIS 6 4 16 3 18.8 -1.1 >sigma
1 74 ASP 4 12 24 7 29.2 -0.4 .
1 75 VAL 5 45 59 27 45.8 0.6 .
1 76 THR 4 24 34 19 55.9 1.2 >sigma
1 77 ASN 6 14 26 11 42.3 0.4 .
1 78 LEU 7 42 67 28 41.8 0.4 .
1 79 MET 6 29 62 21 33.9 -0.1 .
1 80 ARG 7 17 33 12 36.4 0.0 .
1 81 VAL 5 19 31 11 35.5 -0.0 .
1 82 ILE 6 34 62 27 43.5 0.5 .
1 83 LEU 7 15 51 11 21.6 -0.9 .
1 84 GLY 3 2 13 1 7.7 -1.8 >sigma
1 85 PRO 5 0 19 0 0.0 -2.2 >sigma
1 86 ALA 3 8 17 5 29.4 -0.4 .
1 87 PRO 5 6 36 6 16.7 -1.2 >sigma
1 88 TYR 6 24 43 19 44.2 0.5 .
1 89 ALA 3 15 20 10 50.0 0.9 .
1 90 LEU 7 20 38 15 39.5 0.2 .
1 91 TRP 10 24 77 19 24.7 -0.7 .
1 92 MET 6 28 38 22 57.9 1.4 >sigma
1 93 ASP 4 10 17 7 41.2 0.3 .
1 94 ALA 3 17 25 8 32.0 -0.3 .
1 95 TRP 10 38 72 26 36.1 -0.0 .
1 96 GLY 3 9 19 4 21.1 -0.9 .
1 97 VAL 5 28 23 14 60.9 1.5 >sigma
1 98 GLN 7 17 38 12 31.6 -0.3 .
1 99 LEU 7 38 66 25 37.9 0.1 .
1 100 GLN 7 37 40 20 50.0 0.9 .
1 101 THR 4 18 21 12 57.1 1.3 >sigma
1 102 VAL 5 31 42 23 54.8 1.2 >sigma
1 103 ILE 6 51 54 34 63.0 1.7 >sigma
1 104 ALA 3 16 19 8 42.1 0.4 .
1 105 ALA 3 21 25 15 60.0 1.5 >sigma
1 106 ALA 3 30 39 23 59.0 1.4 >sigma
1 107 THR 4 15 18 7 38.9 0.2 .
1 108 ARG 7 11 16 6 37.5 0.1 .
1 109 ASP 4 15 13 6 46.2 0.6 .
1 110 PRO 5 7 9 5 55.6 1.2 >sigma
1 111 ARG 7 7 8 3 37.5 0.1 .
1 112 HIS 6 20 34 16 47.1 0.7 .
1 113 PRO 5 4 14 3 21.4 -0.9 .
1 114 ALA 3 16 28 11 39.3 0.2 .
1 115 ASN 6 12 37 10 27.0 -0.6 .
1 116 GLY 3 16 14 8 57.1 1.3 >sigma
1 117 GLN 7 7 12 6 50.0 0.9 .
1 118 GLY 3 6 12 5 41.7 0.3 .
1 119 ARG 7 5 6 4 66.7 1.9 >sigma
1 120 GLY 3 2 8 2 25.0 -0.7 .
1 121 GLU 5 19 19 12 63.2 1.7 >sigma
1 122 ARG 7 8 19 5 26.3 -0.6 .
1 123 THR 4 18 32 14 43.8 0.5 .
1 124 ASN 6 16 24 7 29.2 -0.4 .
1 125 LEU 7 39 58 25 43.1 0.4 .
1 126 ASP 4 8 18 3 16.7 -1.2 >sigma
1 127 ARG 7 6 32 3 9.4 -1.7 >sigma
1 128 LEU 7 24 54 15 27.8 -0.5 .
1 129 LYS 7 17 30 11 36.7 0.0 .
1 130 GLY 3 6 22 4 18.2 -1.1 >sigma
1 131 LEU 7 16 18 5 27.8 -0.5 .
1 132 ALA 3 13 26 9 34.6 -0.1 .
1 133 ASP 4 4 6 2 33.3 -0.2 .
1 134 GLY 3 7 8 4 50.0 0.9 .
1 135 MET 6 7 55 7 12.7 -1.5 >sigma
1 136 VAL 5 19 23 8 34.8 -0.1 .
1 137 GLY 3 3 6 2 33.3 -0.2 .
1 138 ASN 6 5 15 3 20.0 -1.0 >sigma
1 139 PRO 5 4 17 3 17.6 -1.2 >sigma
1 140 GLN 7 8 14 3 21.4 -0.9 .
1 141 GLY 3 8 15 4 26.7 -0.6 .
1 142 GLN 7 10 50 7 14.0 -1.4 >sigma
1 143 ALA 3 23 33 17 51.5 1.0 .
1 144 ALA 3 8 12 5 41.7 0.3 .
1 145 LEU 7 12 33 8 24.2 -0.7 .
1 146 LEU 7 12 46 7 15.2 -1.3 >sigma
1 147 ARG 7 5 15 2 13.3 -1.4 >sigma
1 148 PRO 5 4 10 2 20.0 -1.0 >sigma
1 149 GLY 3 8 15 6 40.0 0.2 .
1 150 GLU 5 12 28 8 28.6 -0.5 .
1 151 LEU 7 25 52 16 30.8 -0.3 .
1 152 VAL 5 22 30 15 50.0 0.9 .
1 153 ALA 3 18 25 11 44.0 0.5 .
1 154 ILE 6 33 66 22 33.3 -0.2 .
1 155 THR 4 23 35 15 42.9 0.4 .
1 156 ALA 3 12 18 7 38.9 0.2 .
1 157 SER 4 7 32 2 6.3 -1.9 >sigma
1 158 ALA 3 22 37 18 48.6 0.8 .
1 159 LEU 7 31 51 18 35.3 -0.1 .
1 160 GLN 7 8 23 4 17.4 -1.2 >sigma
1 161 ALA 3 6 30 5 16.7 -1.2 >sigma
1 162 PHE 7 42 71 31 43.7 0.5 .
1 163 ARG 7 14 28 8 28.6 -0.5 .
1 164 GLU 5 11 22 9 40.9 0.3 .
1 165 VAL 5 19 50 15 30.0 -0.4 .
1 166 ALA 3 21 22 10 45.5 0.6 .
1 167 ARG 7 6 13 5 38.5 0.1 .
1 168 LEU 7 7 16 5 31.3 -0.3 .
1 169 ALA 3 0 9 0 0.0 -2.2 >sigma
1 170 GLU 5 0 8 0 0.0 -2.2 >sigma
1 171 PRO 5 0 7 0 0.0 -2.2 >sigma
1 172 ALA 3 0 4 0 0.0 -2.2 >sigma
1 173 GLY 3 0 11 0 0.0 -2.2 >sigma
1 174 PRO 5 0 24 0 0.0 -2.2 >sigma
1 175 TRP 10 39 63 31 49.2 0.8 .
1 176 ALA 3 7 18 5 27.8 -0.5 .
1 177 ASP 4 4 13 2 15.4 -1.3 >sigma
1 178 ILE 6 31 49 24 49.0 0.8 .
1 179 THR 4 11 17 7 41.2 0.3 .
1 180 GLN 7 8 36 4 11.1 -1.6 >sigma
1 181 GLY 3 9 13 6 46.2 0.6 .
1 182 PRO 5 12 17 10 58.8 1.4 >sigma
1 183 SER 4 3 9 3 33.3 -0.2 .
1 184 GLU 5 9 15 7 46.7 0.7 .
1 185 SER 4 13 15 8 53.3 1.1 >sigma
1 186 PHE 7 42 66 29 43.9 0.5 .
1 187 VAL 5 23 39 17 43.6 0.5 .
1 188 ASP 4 15 23 10 43.5 0.5 .
1 189 PHE 7 25 60 14 23.3 -0.8 .
1 190 ALA 3 30 34 17 50.0 0.9 .
1 191 ASN 6 19 25 14 56.0 1.2 >sigma
1 192 ARG 7 19 21 9 42.9 0.4 .
1 193 LEU 7 46 78 36 46.2 0.6 .
1 194 ILE 6 29 60 22 36.7 0.0 .
1 195 LYS 7 12 19 8 42.1 0.4 .
1 196 ALA 3 23 27 17 63.0 1.7 >sigma
1 197 VAL 5 45 56 32 57.1 1.3 >sigma
1 198 GLU 5 12 22 9 40.9 0.3 .
1 199 GLY 3 5 8 3 37.5 0.1 .
1 200 SER 4 8 22 4 18.2 -1.1 >sigma
1 201 ASP 4 3 6 2 33.3 -0.2 .
1 202 LEU 7 34 41 24 58.5 1.4 >sigma
1 203 PRO 5 9 19 8 42.1 0.4 .
1 204 PRO 5 2 10 1 10.0 -1.6 >sigma
1 205 SER 4 2 10 1 10.0 -1.6 >sigma
1 206 ALA 3 21 29 13 44.8 0.5 .
1 207 ARG 7 19 33 13 39.4 0.2 .
1 208 ALA 3 15 31 13 41.9 0.4 .
1 209 PRO 5 9 26 7 26.9 -0.6 .
1 210 VAL 5 32 42 25 59.5 1.5 >sigma
1 211 ILE 6 43 75 37 49.3 0.8 .
1 212 ILE 6 43 62 31 50.0 0.9 .
1 213 ASP 4 16 19 10 52.6 1.0 >sigma
1 214 CYS 4 17 23 13 56.5 1.3 >sigma
1 215 PHE 7 52 71 27 38.0 0.1 .
1 216 ARG 7 21 35 13 37.1 0.1 .
1 217 GLN 7 7 15 6 40.0 0.2 .
1 218 LYS 7 10 15 6 40.0 0.2 .
1 219 SER 4 10 20 6 30.0 -0.4 .
1 220 GLN 7 15 30 7 23.3 -0.8 .
1 221 PRO 5 4 14 3 21.4 -0.9 .
1 222 ASP 4 7 18 5 27.8 -0.5 .
1 223 ILE 6 32 60 24 40.0 0.2 .
1 224 GLN 7 16 33 13 39.4 0.2 .
1 225 GLN 7 18 25 11 44.0 0.5 .
1 226 LEU 7 51 57 36 63.2 1.7 >sigma
1 227 ILE 6 46 64 29 45.3 0.6 .
1 228 ARG 7 14 22 9 40.9 0.3 .
1 229 ALA 3 15 16 9 56.3 1.3 >sigma
1 230 ALA 3 20 25 13 52.0 1.0 .
1 231 PRO 5 18 28 15 53.6 1.1 >sigma
1 232 SER 4 6 7 4 57.1 1.3 >sigma
1 233 THR 4 10 20 8 40.0 0.2 .
1 234 LEU 7 39 53 26 49.1 0.8 .
1 235 THR 4 10 21 8 38.1 0.1 .
1 236 THR 4 14 25 12 48.0 0.7 .
1 237 PRO 5 22 43 17 39.5 0.2 .
1 238 GLY 3 9 16 7 43.8 0.5 .
1 239 GLU 5 11 29 7 24.1 -0.7 .
1 240 ILE 6 42 78 31 39.7 0.2 .
1 241 ILE 6 36 69 26 37.7 0.1 .
1 242 LYS 7 15 21 9 42.9 0.4 .
1 243 TYR 6 49 46 29 63.0 1.7 >sigma
1 244 VAL 5 57 68 39 57.4 1.3 >sigma
1 245 LEU 7 27 50 19 38.0 0.1 .
1 246 ASP 4 11 16 8 50.0 0.9 .
1 247 ARG 7 24 31 15 48.4 0.8 .
1 248 GLN 7 20 34 15 44.1 0.5 .
1 249 LYS 7 0 8 0 0.0 -2.2 >sigma
1 250 ILE 6 0 8 0 0.0 -2.2 >sigma
1 251 ALA 3 0 9 0 0.0 -2.2 >sigma
1 252 PRO 5 0 4 0 0.0 -2.2 >sigma
stop_
save_
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