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 |
|
|
393806 |
1qrj   |
4311 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1qrj
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 214
_NOE_completeness_stats.Total_atom_count 3338
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1192
_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 37.6
_NOE_completeness_stats.Constraint_unexpanded_count 2206
_NOE_completeness_stats.Constraint_count 2206
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3539
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 162
_NOE_completeness_stats.Constraint_intraresidue_count 62
_NOE_completeness_stats.Constraint_surplus_count 54
_NOE_completeness_stats.Constraint_observed_count 1928
_NOE_completeness_stats.Constraint_expected_count 3490
_NOE_completeness_stats.Constraint_matched_count 1313
_NOE_completeness_stats.Constraint_unmatched_count 615
_NOE_completeness_stats.Constraint_exp_nonobs_count 2177
_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 514 1123 441 39.3 0.5 .
medium-range 887 1155 485 42.0 0.7 .
long-range 503 1109 370 33.4 0.0 .
intermolecular 24 103 17 16.5 -1.3 >sigma
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 2.00 150 103 0 11 50 7 0 0 26 9 . 0 68.7 68.7
shell 2.00 2.50 396 209 0 53 67 18 0 0 50 21 . 0 52.8 57.1
shell 2.50 3.00 664 318 0 107 103 19 0 0 65 24 . 0 47.9 52.1
shell 3.00 3.50 813 280 0 3 55 25 0 0 155 42 . 0 34.4 45.0
shell 3.50 4.00 1467 403 0 2 11 30 0 0 259 101 . 0 27.5 37.6
shell 4.00 4.50 2145 291 0 3 9 0 0 0 191 88 . 0 13.6 28.5
shell 4.50 5.00 2917 234 0 0 2 0 0 0 122 110 . 0 8.0 21.5
shell 5.00 5.50 3359 55 0 0 1 0 0 0 13 41 . 0 1.6 15.9
shell 5.50 6.00 3744 19 0 0 0 0 0 0 9 10 . 0 0.5 12.2
shell 6.00 6.50 4324 5 0 0 0 0 0 0 1 4 . 0 0.1 9.6
shell 6.50 7.00 4639 6 0 0 1 0 0 0 0 5 . 0 0.1 7.8
shell 7.00 7.50 5238 1 0 0 0 0 0 0 1 0 . 0 0.0 6.4
shell 7.50 8.00 5468 1 0 0 1 0 0 0 0 0 . 0 0.0 5.4
shell 8.00 8.50 6038 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.50 9.00 6386 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 47748 1925 0 179 300 99 0 0 892 455 . 0 . .
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 HIS 6 0 7 0 0.0 -2.5 >sigma
1 2 HIS 6 0 23 0 0.0 -2.5 >sigma
1 3 HIS 6 0 19 0 0.0 -2.5 >sigma
1 4 HIS 6 0 14 0 0.0 -2.5 >sigma
1 5 HIS 6 0 10 0 0.0 -2.5 >sigma
1 6 SER 4 0 7 0 0.0 -2.5 >sigma
1 7 SER 4 2 5 2 40.0 0.1 .
1 8 GLY 3 4 8 3 37.5 -0.1 .
1 9 HIS 6 5 9 3 33.3 -0.3 .
1 10 ILE 6 8 36 4 11.1 -1.8 >sigma
1 11 GLU 5 10 10 3 30.0 -0.6 .
1 12 GLY 3 6 13 5 38.5 -0.0 .
1 13 ARG 7 12 27 3 11.1 -1.8 >sigma
1 14 HIS 6 7 22 4 18.2 -1.3 >sigma
1 15 MET 6 26 51 18 35.3 -0.2 .
2 1 GLN 7 12 25 10 40.0 0.1 .
2 2 MET 6 20 39 16 41.0 0.2 .
2 3 LYS 7 19 27 13 48.1 0.6 .
2 4 ASP 4 15 28 10 35.7 -0.2 .
2 5 LEU 7 38 67 31 46.3 0.5 .
2 6 GLN 7 23 33 14 42.4 0.3 .
2 7 ALA 3 17 24 10 41.7 0.2 .
2 8 ILE 6 35 62 27 43.5 0.3 .
2 9 LYS 7 32 54 24 44.4 0.4 .
2 10 GLN 7 16 33 11 33.3 -0.3 .
2 11 GLU 5 22 23 13 56.5 1.2 >sigma
2 12 VAL 5 37 55 32 58.2 1.3 >sigma
2 13 SER 4 17 20 10 50.0 0.8 .
2 14 GLN 7 8 12 7 58.3 1.3 >sigma
2 15 ALA 3 27 26 19 73.1 2.3 >sigma
2 16 ALA 3 10 15 8 53.3 1.0 .
2 17 PRO 5 6 25 4 16.0 -1.5 >sigma
2 18 GLY 3 6 8 4 50.0 0.8 .
2 19 SER 4 12 19 7 36.8 -0.1 .
2 20 PRO 5 3 6 3 50.0 0.8 .
2 21 GLN 7 16 24 14 58.3 1.3 >sigma
2 22 PHE 7 40 62 26 41.9 0.2 .
2 23 MET 6 29 46 19 41.3 0.2 .
2 24 GLN 7 17 23 10 43.5 0.3 .
2 25 THR 4 31 39 21 53.8 1.0 >sigma
2 26 ILE 6 46 76 33 43.4 0.3 .
2 27 ARG 7 18 42 12 28.6 -0.7 .
2 28 LEU 7 28 31 17 54.8 1.1 >sigma
2 29 ALA 3 32 36 21 58.3 1.3 >sigma
2 30 VAL 5 26 53 19 35.8 -0.2 .
2 31 GLN 7 13 18 7 38.9 0.0 .
2 32 GLN 7 19 25 13 52.0 0.9 .
2 33 PHE 7 22 49 12 24.5 -0.9 .
2 34 ASP 4 11 22 7 31.8 -0.4 .
2 35 PRO 5 10 58 8 13.8 -1.6 >sigma
2 36 THR 4 17 30 10 33.3 -0.3 .
2 37 ALA 3 28 34 18 52.9 0.9 .
2 38 LYS 7 13 43 8 18.6 -1.3 >sigma
2 39 ASP 4 23 33 15 45.5 0.5 .
2 40 LEU 7 29 62 22 35.5 -0.2 .
2 41 GLN 7 15 24 7 29.2 -0.6 .
2 42 ASP 4 13 18 7 38.9 0.0 .
2 43 LEU 7 37 81 31 38.3 -0.0 .
2 44 LEU 7 35 60 25 41.7 0.2 .
2 45 GLN 7 15 19 5 26.3 -0.8 .
2 46 TYR 6 43 49 30 61.2 1.5 >sigma
2 47 LEU 7 37 68 31 45.6 0.5 .
2 48 CYS 4 18 17 10 58.8 1.3 >sigma
2 49 SER 4 5 14 3 21.4 -1.1 >sigma
2 50 SER 4 6 13 4 30.8 -0.5 .
2 51 LEU 7 14 28 9 32.1 -0.4 .
2 52 VAL 5 24 55 16 29.1 -0.6 .
2 53 ALA 3 20 26 15 57.7 1.3 >sigma
2 54 SER 4 18 16 10 62.5 1.6 >sigma
2 55 LEU 7 30 35 17 48.6 0.7 .
2 56 HIS 6 28 47 19 40.4 0.1 .
2 57 HIS 6 20 24 13 54.2 1.0 >sigma
2 58 GLN 7 14 20 8 40.0 0.1 .
2 59 GLN 7 27 35 14 40.0 0.1 .
2 60 LEU 7 43 65 33 50.8 0.8 .
2 61 ASP 4 17 18 11 61.1 1.5 >sigma
2 62 SER 4 13 14 7 50.0 0.8 .
2 63 LEU 7 18 53 13 24.5 -0.9 .
2 64 ILE 6 27 54 20 37.0 -0.1 .
2 65 SER 4 14 17 9 52.9 0.9 .
2 66 GLU 5 16 20 11 55.0 1.1 >sigma
2 67 ALA 3 24 27 15 55.6 1.1 >sigma
2 68 GLU 5 23 29 15 51.7 0.9 .
2 69 THR 4 14 18 11 61.1 1.5 >sigma
2 70 ARG 7 14 14 7 50.0 0.8 .
2 71 GLY 3 13 12 8 66.7 1.8 >sigma
2 72 ILE 6 43 60 32 53.3 1.0 .
2 73 THR 4 10 24 6 25.0 -0.9 .
2 74 GLY 3 5 12 5 41.7 0.2 .
2 75 TYR 6 47 54 33 61.1 1.5 >sigma
2 76 ASN 6 21 34 13 38.2 -0.0 .
2 77 PRO 5 15 23 11 47.8 0.6 .
2 78 LEU 7 18 25 10 40.0 0.1 .
2 79 ALA 3 16 23 12 52.2 0.9 .
2 80 GLY 3 9 8 5 62.5 1.6 >sigma
2 81 PRO 5 14 29 9 31.0 -0.5 .
2 82 LEU 7 17 58 14 24.1 -0.9 .
2 83 ARG 7 18 58 14 24.1 -0.9 .
2 84 VAL 5 27 41 16 39.0 0.0 .
2 85 GLN 7 25 57 14 24.6 -0.9 .
2 86 ALA 3 19 35 16 45.7 0.5 .
2 87 ASN 6 20 38 13 34.2 -0.3 .
2 88 ASN 6 16 33 8 24.2 -0.9 .
2 89 PRO 5 6 15 4 26.7 -0.8 .
2 90 GLN 7 10 21 6 28.6 -0.7 .
2 91 GLN 7 18 52 13 25.0 -0.9 .
2 92 GLN 7 11 22 7 31.8 -0.4 .
2 93 GLY 3 10 16 7 43.8 0.3 .
2 94 LEU 7 25 72 19 26.4 -0.8 .
2 95 ARG 7 12 52 10 19.2 -1.3 >sigma
2 96 ARG 7 13 32 7 21.9 -1.1 >sigma
2 97 GLU 5 19 38 14 36.8 -0.1 .
2 98 TYR 6 34 62 27 43.5 0.3 .
2 99 GLN 7 13 45 8 17.8 -1.4 >sigma
2 100 GLN 7 13 21 8 38.1 -0.0 .
2 101 LEU 7 27 69 20 29.0 -0.6 .
2 102 TRP 10 48 93 37 39.8 0.1 .
2 103 LEU 7 27 64 22 34.4 -0.3 .
2 104 ALA 3 20 23 13 56.5 1.2 >sigma
2 105 ALA 3 26 37 20 54.1 1.0 >sigma
2 106 PHE 7 33 70 22 31.4 -0.5 .
2 107 ALA 3 14 20 8 40.0 0.1 .
2 108 ALA 3 18 21 13 61.9 1.5 >sigma
2 109 LEU 7 35 55 18 32.7 -0.4 .
2 110 PRO 5 13 12 6 50.0 0.8 .
2 111 GLY 3 6 7 3 42.9 0.3 .
2 112 SER 4 17 27 10 37.0 -0.1 .
2 113 ALA 3 13 17 5 29.4 -0.6 .
2 114 LYS 7 11 27 4 14.8 -1.6 >sigma
2 115 ASP 4 10 11 5 45.5 0.5 .
2 116 PRO 5 7 27 5 18.5 -1.3 >sigma
2 117 SER 4 10 14 6 42.9 0.3 .
2 118 TRP 10 40 75 25 33.3 -0.3 .
2 119 ALA 3 10 23 8 34.8 -0.2 .
2 120 SER 4 16 17 9 52.9 0.9 .
2 121 ILE 6 28 47 19 40.4 0.1 .
2 122 LEU 7 14 32 7 21.9 -1.1 >sigma
2 123 GLN 7 20 50 12 24.0 -1.0 .
2 124 GLY 3 11 13 5 38.5 -0.0 .
2 125 LEU 7 23 34 14 41.2 0.2 .
2 126 GLU 5 21 13 10 76.9 2.5 >sigma
2 127 GLU 5 10 25 4 16.0 -1.5 >sigma
2 128 PRO 5 6 16 4 25.0 -0.9 .
2 129 TYR 6 29 56 19 33.9 -0.3 .
2 130 HIS 6 21 25 12 48.0 0.6 .
2 131 ALA 3 15 17 8 47.1 0.6 .
2 132 PHE 7 18 67 14 20.9 -1.2 >sigma
2 133 VAL 5 38 56 28 50.0 0.8 .
2 134 GLU 5 17 26 12 46.2 0.5 .
2 135 ARG 7 13 32 9 28.1 -0.7 .
2 136 LEU 7 37 75 30 40.0 0.1 .
2 137 ASN 6 21 41 12 29.3 -0.6 .
2 138 ILE 6 21 38 16 42.1 0.2 .
2 139 ALA 3 27 30 19 63.3 1.6 >sigma
2 140 LEU 7 48 85 35 41.2 0.2 .
2 141 ASP 4 15 22 9 40.9 0.2 .
2 142 ASN 6 16 19 13 68.4 2.0 >sigma
2 143 GLY 3 12 16 8 50.0 0.8 .
2 144 LEU 7 37 60 26 43.3 0.3 .
2 145 PRO 5 14 22 10 45.5 0.5 .
2 146 GLU 5 9 8 6 75.0 2.4 >sigma
2 147 GLY 3 5 12 5 41.7 0.2 .
2 148 THR 4 26 23 17 73.9 2.3 >sigma
2 149 PRO 5 14 17 10 58.8 1.3 >sigma
2 150 LYS 7 22 63 17 27.0 -0.8 .
2 151 ASP 4 14 18 7 38.9 0.0 .
2 152 PRO 5 5 27 5 18.5 -1.3 >sigma
2 153 ILE 6 35 54 23 42.6 0.3 .
2 154 LEU 7 41 81 32 39.5 0.1 .
2 155 ARG 7 15 48 10 20.8 -1.2 >sigma
2 156 SER 4 11 28 8 28.6 -0.7 .
2 157 LEU 7 28 70 19 27.1 -0.7 .
2 158 ALA 3 21 34 17 50.0 0.8 .
2 159 TYR 6 30 37 19 51.4 0.8 .
2 160 SER 4 11 18 7 38.9 0.0 .
2 161 ASN 6 9 41 9 22.0 -1.1 >sigma
2 162 ALA 3 18 27 12 44.4 0.4 .
2 163 ASN 6 11 43 7 16.3 -1.5 >sigma
2 164 LYS 7 13 15 9 60.0 1.4 >sigma
2 165 GLU 5 16 38 10 26.3 -0.8 .
2 166 CYS 4 19 34 13 38.2 -0.0 .
2 167 GLN 7 17 36 12 33.3 -0.3 .
2 168 LYS 7 18 28 12 42.9 0.3 .
2 169 LEU 7 32 51 23 45.1 0.4 .
2 170 LEU 7 27 58 16 27.6 -0.7 .
2 171 GLN 7 20 27 12 44.4 0.4 .
2 172 ALA 3 7 20 7 35.0 -0.2 .
2 173 ARG 7 20 39 16 41.0 0.2 .
2 174 GLY 3 7 10 6 60.0 1.4 >sigma
2 175 HIS 6 19 33 14 42.4 0.3 .
2 176 THR 4 15 25 11 44.0 0.4 .
2 177 ASN 6 8 9 7 77.8 2.6 >sigma
2 178 SER 4 6 21 6 28.6 -0.7 .
2 179 PRO 5 5 24 5 20.8 -1.2 >sigma
2 180 LEU 7 25 59 22 37.3 -0.1 .
2 181 GLY 3 7 13 3 23.1 -1.0 >sigma
2 182 ASP 4 9 30 7 23.3 -1.0 .
2 183 MET 6 27 59 20 33.9 -0.3 .
2 184 LEU 7 26 56 19 33.9 -0.3 .
2 185 ARG 7 16 22 11 50.0 0.8 .
2 186 ALA 3 24 34 19 55.9 1.1 >sigma
2 187 CYS 4 16 32 10 31.3 -0.5 .
2 188 GLN 7 17 24 12 50.0 0.8 .
2 189 THR 4 14 24 11 45.8 0.5 .
2 190 TRP 10 28 50 17 34.0 -0.3 .
2 191 THR 4 7 14 6 42.9 0.3 .
2 192 PRO 5 6 9 4 44.4 0.4 .
2 193 LYS 7 3 14 2 14.3 -1.6 >sigma
2 194 ASP 4 4 8 2 25.0 -0.9 .
2 195 LYS 7 4 14 2 14.3 -1.6 >sigma
2 196 THR 4 4 10 2 20.0 -1.2 >sigma
2 197 LYS 7 4 10 3 30.0 -0.6 .
2 198 VAL 5 4 25 4 16.0 -1.5 >sigma
2 199 LEU 7 2 12 2 16.7 -1.4 >sigma
stop_
save_
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