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 |
|
|
469611 |
2afj   |
6311 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2afj
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 226
_NOE_completeness_stats.Total_atom_count 3458
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1227
_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 34.2
_NOE_completeness_stats.Constraint_unexpanded_count 1508
_NOE_completeness_stats.Constraint_count 1508
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2029
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 75
_NOE_completeness_stats.Constraint_intraresidue_count 394
_NOE_completeness_stats.Constraint_surplus_count 22
_NOE_completeness_stats.Constraint_observed_count 1017
_NOE_completeness_stats.Constraint_expected_count 2008
_NOE_completeness_stats.Constraint_matched_count 687
_NOE_completeness_stats.Constraint_unmatched_count 330
_NOE_completeness_stats.Constraint_exp_nonobs_count 1321
_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 609 945 470 49.7 1.0 >sigma
medium-range 143 323 69 21.4 -0.5 .
long-range 265 740 148 20.0 -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 29 9 0 0 6 1 0 2 0 0 . 0 31.0 31.0
shell 2.00 2.50 198 132 4 23 58 27 8 5 2 4 . 1 66.7 62.1
shell 2.50 3.00 328 157 0 13 36 39 40 13 4 7 . 5 47.9 53.7
shell 3.00 3.50 559 189 0 0 19 65 48 25 10 13 . 9 33.8 43.7
shell 3.50 4.00 894 200 0 0 0 54 69 33 16 17 . 11 22.4 34.2
shell 4.00 4.50 1413 171 0 0 0 1 64 48 25 22 . 11 12.1 25.1
shell 4.50 5.00 2283 66 0 0 0 0 0 24 18 16 . 8 2.9 16.2
shell 5.00 5.50 2761 44 0 0 0 0 0 0 10 26 . 8 1.6 11.4
shell 5.50 6.00 3264 26 0 0 0 0 0 0 0 14 . 12 0.8 8.5
shell 6.00 6.50 3645 15 0 0 0 0 0 0 0 2 . 13 0.4 6.6
shell 6.50 7.00 4144 4 0 0 0 0 0 0 0 0 . 4 0.1 5.2
shell 7.00 7.50 4523 1 0 0 0 0 0 0 0 0 . 1 0.0 4.2
shell 7.50 8.00 4905 2 0 0 0 0 0 0 0 0 . 2 0.0 3.5
shell 8.00 8.50 5246 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
shell 8.50 9.00 5815 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
sums . . 40007 1016 4 36 119 187 229 150 85 121 . 85 . .
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 SER 4 0 8 0 0.0 -1.5 >sigma
1 4 ALA 3 0 7 0 0.0 -1.5 >sigma
1 5 ARG 7 0 7 0 0.0 -1.5 >sigma
1 6 GLN 7 0 8 0 0.0 -1.5 >sigma
1 7 SER 4 0 8 0 0.0 -1.5 >sigma
1 8 THR 4 0 8 0 0.0 -1.5 >sigma
1 9 PRO 5 0 8 0 0.0 -1.5 >sigma
1 10 THR 4 1 8 1 12.5 -1.0 .
1 11 SER 4 1 8 1 12.5 -1.0 .
1 12 GLN 7 3 9 3 33.3 -0.2 .
1 13 ALA 3 5 7 5 71.4 1.3 >sigma
1 14 LEU 7 7 8 6 75.0 1.5 >sigma
1 15 TYR 6 9 11 8 72.7 1.4 >sigma
1 16 SER 4 7 8 6 75.0 1.5 >sigma
1 17 ASP 4 6 5 4 80.0 1.7 >sigma
1 18 PHE 7 11 7 7 100.0 2.5 >sigma
1 19 SER 4 6 9 5 55.6 0.7 .
1 20 PRO 5 0 8 0 0.0 -1.5 >sigma
1 21 PRO 5 6 8 3 37.5 -0.0 .
1 22 GLU 5 9 6 5 83.3 1.8 >sigma
1 23 GLY 3 8 10 5 50.0 0.5 .
1 24 LEU 7 20 30 13 43.3 0.2 .
1 25 GLU 5 14 25 12 48.0 0.4 .
1 26 GLU 5 14 14 10 71.4 1.3 >sigma
1 27 LEU 7 13 22 8 36.4 -0.1 .
1 28 LEU 7 22 45 13 28.9 -0.4 .
1 29 SER 4 13 22 13 59.1 0.8 .
1 30 ALA 3 8 13 5 38.5 0.0 .
1 31 PRO 5 0 11 0 0.0 -1.5 >sigma
1 32 PRO 5 1 10 0 0.0 -1.5 >sigma
1 33 PRO 5 4 22 2 9.1 -1.1 >sigma
1 34 ASP 4 21 17 12 70.6 1.3 >sigma
1 35 LEU 7 18 47 11 23.4 -0.6 .
1 36 VAL 5 25 41 14 34.1 -0.1 .
1 37 ALA 3 20 18 14 77.8 1.6 >sigma
1 38 GLN 7 28 47 18 38.3 0.0 .
1 39 ARG 7 22 56 17 30.4 -0.3 .
1 40 HIS 6 22 22 10 45.5 0.3 .
1 41 HIS 6 23 12 12 100.0 2.5 >sigma
1 42 GLY 3 13 10 8 80.0 1.7 >sigma
1 43 TRP 10 25 36 9 25.0 -0.5 .
1 44 ASN 6 9 23 2 8.7 -1.1 >sigma
1 45 PRO 5 1 17 1 5.9 -1.3 >sigma
1 46 LYS 7 10 24 6 25.0 -0.5 .
1 47 ASP 4 13 23 6 26.1 -0.5 .
1 48 CYS 4 7 25 6 24.0 -0.5 .
1 49 SER 4 11 20 7 35.0 -0.1 .
1 50 GLU 5 10 25 5 20.0 -0.7 .
1 51 ASN 6 17 30 9 30.0 -0.3 .
1 52 ILE 6 30 39 22 56.4 0.7 .
1 53 ASP 4 12 16 7 43.8 0.2 .
1 54 VAL 5 11 50 6 12.0 -1.0 >sigma
1 55 LYS 7 18 35 11 31.4 -0.3 .
1 56 GLU 5 7 18 4 22.2 -0.6 .
1 57 GLY 3 2 9 2 22.2 -0.6 .
1 58 GLY 3 6 8 4 50.0 0.5 .
1 59 LEU 7 13 34 6 17.6 -0.8 .
1 60 CYS 4 13 8 7 87.5 2.0 >sigma
1 61 PHE 7 30 37 14 37.8 0.0 .
1 62 GLU 5 8 16 6 37.5 -0.0 .
1 63 ARG 7 10 23 10 43.5 0.2 .
1 64 ARG 7 2 15 2 13.3 -1.0 .
1 65 PRO 5 6 19 6 31.6 -0.2 .
1 66 VAL 5 14 15 10 66.7 1.1 >sigma
1 67 ALA 3 5 9 4 44.4 0.3 .
1 68 GLN 7 1 8 0 0.0 -1.5 >sigma
1 69 SER 4 0 9 0 0.0 -1.5 >sigma
1 70 THR 4 6 13 5 38.5 0.0 .
1 71 ASP 4 7 7 5 71.4 1.3 >sigma
1 72 GLY 3 6 11 5 45.5 0.3 .
1 73 VAL 5 22 35 12 34.3 -0.1 .
1 74 ARG 7 12 26 6 23.1 -0.6 .
1 75 GLY 3 7 19 4 21.1 -0.7 .
1 76 LYS 7 4 21 4 19.0 -0.7 .
1 77 ARG 7 8 18 6 33.3 -0.2 .
1 78 GLY 3 7 13 7 53.8 0.6 .
1 79 TYR 6 5 7 4 57.1 0.8 .
1 80 SER 4 6 11 4 36.4 -0.1 .
1 81 ARG 7 8 12 5 41.7 0.2 .
1 82 GLY 3 10 14 6 42.9 0.2 .
1 83 LEU 7 9 14 5 35.7 -0.1 .
1 84 HIS 6 12 23 7 30.4 -0.3 .
1 85 ALA 3 11 19 9 47.4 0.4 .
1 86 TRP 10 13 45 9 20.0 -0.7 .
1 87 GLU 5 16 29 12 41.4 0.1 .
1 88 ILE 6 22 39 14 35.9 -0.1 .
1 89 SER 4 13 27 10 37.0 -0.0 .
1 90 TRP 10 31 35 17 48.6 0.4 .
1 91 PRO 5 1 19 1 5.3 -1.3 >sigma
1 92 LEU 7 9 9 6 66.7 1.1 >sigma
1 93 GLU 5 7 10 7 70.0 1.3 >sigma
1 94 GLN 7 6 13 5 38.5 0.0 .
1 95 ARG 7 8 12 7 58.3 0.8 .
1 96 GLY 3 7 7 7 100.0 2.5 >sigma
1 97 THR 4 2 6 2 33.3 -0.2 .
1 98 HIS 6 0 8 0 0.0 -1.5 >sigma
1 99 ALA 3 0 16 0 0.0 -1.5 >sigma
1 100 VAL 5 17 30 9 30.0 -0.3 .
1 101 VAL 5 17 35 14 40.0 0.1 .
1 102 GLY 3 14 16 12 75.0 1.5 >sigma
1 103 VAL 5 18 38 13 34.2 -0.1 .
1 104 ALA 3 13 25 13 52.0 0.6 .
1 105 THR 4 12 46 10 21.7 -0.6 .
1 106 ALA 3 11 18 8 44.4 0.3 .
1 107 LEU 7 9 29 8 27.6 -0.4 .
1 108 ALA 3 8 25 6 24.0 -0.5 .
1 109 PRO 5 3 8 2 25.0 -0.5 .
1 110 LEU 7 7 7 4 57.1 0.8 .
1 111 GLN 7 9 9 7 77.8 1.6 >sigma
1 112 ALA 3 6 9 6 66.7 1.1 >sigma
1 113 ASP 4 1 5 1 20.0 -0.7 .
1 114 HIS 6 0 6 0 0.0 -1.5 >sigma
1 115 TYR 6 0 8 0 0.0 -1.5 >sigma
1 116 ALA 3 0 8 0 0.0 -1.5 >sigma
1 117 ALA 3 0 7 0 0.0 -1.5 >sigma
1 118 LEU 7 0 7 0 0.0 -1.5 >sigma
1 119 LEU 7 0 11 0 0.0 -1.5 >sigma
1 120 GLY 3 2 10 2 20.0 -0.7 .
1 121 SER 4 5 5 4 80.0 1.7 >sigma
1 122 ASN 6 3 6 2 33.3 -0.2 .
1 123 SER 4 4 11 2 18.2 -0.8 .
1 124 GLU 5 7 14 6 42.9 0.2 .
1 125 SER 4 13 11 9 81.8 1.7 >sigma
1 126 TRP 10 12 11 7 63.6 1.0 >sigma
1 127 GLY 3 9 10 6 60.0 0.9 .
1 128 TRP 10 8 23 6 26.1 -0.5 .
1 129 ASP 4 8 11 6 54.5 0.7 .
1 130 ILE 6 11 12 6 50.0 0.5 .
1 131 GLY 3 10 10 8 80.0 1.7 >sigma
1 132 ARG 7 8 8 8 100.0 2.5 >sigma
1 133 GLY 3 10 10 9 90.0 2.1 >sigma
1 134 LYS 7 10 9 9 100.0 2.5 >sigma
1 135 LEU 7 8 9 6 66.7 1.1 >sigma
1 136 TYR 6 4 7 3 42.9 0.2 .
1 137 HIS 6 5 5 4 80.0 1.7 >sigma
1 138 GLN 7 8 7 7 100.0 2.5 >sigma
1 139 SER 4 5 8 5 62.5 1.0 .
1 140 LYS 7 1 8 1 12.5 -1.0 .
1 141 GLY 3 2 8 2 25.0 -0.5 .
1 142 LEU 7 5 5 3 60.0 0.9 .
1 143 GLU 5 7 6 5 83.3 1.8 >sigma
1 144 ALA 3 4 16 4 25.0 -0.5 .
1 145 PRO 5 6 11 6 54.5 0.7 .
1 146 GLN 7 11 24 10 41.7 0.2 .
1 147 TYR 6 5 13 4 30.8 -0.3 .
1 148 PRO 5 0 11 0 0.0 -1.5 >sigma
1 149 ALA 3 2 5 2 40.0 0.1 .
1 150 GLY 3 3 7 3 42.9 0.2 .
1 151 PRO 5 0 11 0 0.0 -1.5 >sigma
1 152 GLN 7 4 11 3 27.3 -0.4 .
1 153 GLY 3 7 10 5 50.0 0.5 .
1 154 GLU 5 7 10 6 60.0 0.9 .
1 155 GLN 7 8 11 7 63.6 1.0 >sigma
1 156 LEU 7 9 9 5 55.6 0.7 .
1 157 VAL 5 8 13 6 46.2 0.3 .
1 158 VAL 5 12 22 4 18.2 -0.8 .
1 159 PRO 5 1 9 1 11.1 -1.1 >sigma
1 160 GLU 5 5 9 5 55.6 0.7 .
1 161 ARG 7 12 19 10 52.6 0.6 .
1 162 LEU 7 11 37 9 24.3 -0.5 .
1 163 LEU 7 9 24 9 37.5 -0.0 .
1 164 VAL 5 14 39 10 25.6 -0.5 .
1 165 VAL 5 13 18 8 44.4 0.3 .
1 166 LEU 7 12 49 8 16.3 -0.8 .
1 167 ASP 4 11 20 7 35.0 -0.1 .
1 168 MET 6 12 26 10 38.5 0.0 .
1 169 GLU 5 9 16 8 50.0 0.5 .
1 170 GLU 5 18 21 13 61.9 1.0 .
1 171 GLY 3 11 15 8 53.3 0.6 .
1 172 THR 4 20 43 11 25.6 -0.5 .
1 173 LEU 7 17 58 9 15.5 -0.9 .
1 174 GLY 3 13 14 9 64.3 1.0 >sigma
1 175 TYR 6 17 37 9 24.3 -0.5 .
1 176 SER 4 15 23 6 26.1 -0.5 .
1 177 ILE 6 12 40 6 15.0 -0.9 .
1 178 GLY 3 6 9 4 44.4 0.3 .
1 179 GLY 3 6 10 6 60.0 0.9 .
1 180 THR 4 12 14 7 50.0 0.5 .
1 181 TYR 6 13 23 7 30.4 -0.3 .
1 182 LEU 7 12 23 4 17.4 -0.8 .
1 183 GLY 3 7 10 4 40.0 0.1 .
1 184 PRO 5 3 11 2 18.2 -0.8 .
1 185 ALA 3 12 18 8 44.4 0.3 .
1 186 PHE 7 18 31 14 45.2 0.3 .
1 187 ARG 7 16 11 10 90.9 2.1 >sigma
1 188 GLY 3 13 15 11 73.3 1.4 >sigma
1 189 LEU 7 32 74 19 25.7 -0.5 .
1 190 LYS 7 21 28 15 53.6 0.6 .
1 191 GLY 3 11 19 10 52.6 0.6 .
1 192 ARG 7 20 48 12 25.0 -0.5 .
1 193 THR 4 11 37 8 21.6 -0.6 .
1 194 LEU 7 10 64 6 9.4 -1.1 >sigma
1 195 TYR 6 7 21 3 14.3 -0.9 .
1 196 PRO 5 7 34 6 17.6 -0.8 .
1 197 SER 4 8 19 8 42.1 0.2 .
1 198 VAL 5 24 33 15 45.5 0.3 .
1 199 SER 4 11 21 9 42.9 0.2 .
1 200 ALA 3 10 27 10 37.0 -0.0 .
1 201 VAL 5 3 12 1 8.3 -1.2 >sigma
1 202 TRP 10 6 15 3 20.0 -0.7 .
1 203 GLY 3 3 9 3 33.3 -0.2 .
1 204 GLN 7 7 7 6 85.7 1.9 >sigma
1 205 CYS 4 9 11 5 45.5 0.3 .
1 206 GLN 7 7 11 4 36.4 -0.1 .
1 207 VAL 5 32 34 15 44.1 0.2 .
1 208 ARG 7 11 34 6 17.6 -0.8 .
1 209 ILE 6 25 36 9 25.0 -0.5 .
1 210 ARG 7 13 23 7 30.4 -0.3 .
1 211 TYR 6 13 32 8 25.0 -0.5 .
1 212 MET 6 7 13 6 46.2 0.3 .
1 213 GLY 3 2 10 2 20.0 -0.7 .
1 214 GLU 5 2 13 1 7.7 -1.2 >sigma
1 215 ARG 7 0 7 0 0.0 -1.5 >sigma
1 216 ARG 7 4 8 3 37.5 -0.0 .
1 217 VAL 5 6 9 5 55.6 0.7 .
1 218 GLU 5 3 8 3 37.5 -0.0 .
1 219 GLU 5 4 10 4 40.0 0.1 .
1 220 THR 4 5 7 5 71.4 1.3 >sigma
1 221 ARG 7 2 6 2 33.3 -0.2 .
1 222 ARG 7 0 9 0 0.0 -1.5 >sigma
1 223 ILE 6 0 10 0 0.0 -1.5 >sigma
1 224 HIS 6 0 9 0 0.0 -1.5 >sigma
1 225 ARG 7 3 9 2 22.2 -0.6 .
1 226 ASP 4 3 5 2 40.0 0.1 .
stop_
save_
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