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 |
|
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631974 |
6bqs   |
27313 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6bqs
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 201
_NOE_completeness_stats.Total_atom_count 3008
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1046
_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 47.8
_NOE_completeness_stats.Constraint_unexpanded_count 3195
_NOE_completeness_stats.Constraint_count 3195
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2973
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 24
_NOE_completeness_stats.Constraint_intraresidue_count 707
_NOE_completeness_stats.Constraint_surplus_count 148
_NOE_completeness_stats.Constraint_observed_count 2316
_NOE_completeness_stats.Constraint_expected_count 2843
_NOE_completeness_stats.Constraint_matched_count 1360
_NOE_completeness_stats.Constraint_unmatched_count 956
_NOE_completeness_stats.Constraint_exp_nonobs_count 1483
_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 716 963 486 50.5 0.9 .
medium-range 797 825 374 45.3 -0.8 .
long-range 803 1055 500 47.4 -0.1 .
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 32 24 0 2 9 12 1 0 0 0 . 0 75.0 75.0
shell 2.00 2.50 248 199 0 9 68 79 32 10 1 0 . 0 80.2 79.6
shell 2.50 3.00 625 426 0 3 128 182 92 17 4 0 . 0 68.2 71.7
shell 3.00 3.50 751 350 0 1 25 113 150 44 17 0 . 0 46.6 60.3
shell 3.50 4.00 1187 361 0 0 1 70 163 89 28 10 . 0 30.4 47.8
shell 4.00 4.50 1925 453 0 0 0 2 140 215 76 20 . 0 23.5 38.0
shell 4.50 5.00 2659 306 0 0 0 0 13 133 112 48 . 0 11.5 28.5
shell 5.00 5.50 3121 155 0 0 0 0 2 7 86 60 . 0 5.0 21.6
shell 5.50 6.00 3567 42 0 0 0 0 0 1 7 34 . 0 1.2 16.4
shell 6.00 6.50 3779 0 0 0 0 0 0 0 0 0 . 0 0.0 12.9
shell 6.50 7.00 4257 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5
shell 7.00 7.50 4519 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 7.50 8.00 5281 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.00 8.50 5534 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 8.50 9.00 5932 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
sums . . 43417 2316 0 15 231 458 593 516 331 172 . 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 MET 6 0 4 0 0.0 -3.1 >sigma
1 2 GLY 3 0 7 0 0.0 -3.1 >sigma
1 3 GLN 7 0 8 0 0.0 -3.1 >sigma
1 4 GLY 3 0 8 0 0.0 -3.1 >sigma
1 5 THR 4 3 10 2 20.0 -1.8 >sigma
1 6 ALA 3 14 16 9 56.3 0.6 .
1 7 TYR 6 33 30 21 70.0 1.5 >sigma
1 8 ALA 3 21 24 16 66.7 1.3 >sigma
1 9 GLU 5 21 19 14 73.7 1.7 >sigma
1 10 VAL 5 36 34 23 67.6 1.3 >sigma
1 11 MET 6 33 57 25 43.9 -0.2 .
1 12 ASN 6 21 27 15 55.6 0.6 .
1 13 ARG 7 13 15 10 66.7 1.3 >sigma
1 14 LYS 7 25 42 13 31.0 -1.1 >sigma
1 15 VAL 5 44 47 27 57.4 0.7 .
1 16 ALA 3 11 15 7 46.7 -0.0 .
1 17 ALA 3 23 18 10 55.6 0.6 .
1 18 LEU 7 46 53 27 50.9 0.2 .
1 19 ASP 4 9 11 4 36.4 -0.7 .
1 20 SER 4 8 11 7 63.6 1.1 >sigma
1 21 VAL 5 40 34 23 67.6 1.3 >sigma
1 22 PRO 5 10 21 7 33.3 -0.9 .
1 23 PRO 5 15 19 10 52.6 0.4 .
1 24 THR 4 15 18 11 61.1 0.9 .
1 25 GLU 5 20 28 13 46.4 -0.0 .
1 26 TYR 6 48 54 32 59.3 0.8 .
1 27 ALA 3 13 18 8 44.4 -0.2 .
1 28 THR 4 20 18 9 50.0 0.2 .
1 29 LEU 7 57 51 27 52.9 0.4 .
1 30 ALA 3 30 38 18 47.4 0.0 .
1 31 ALA 3 14 16 5 31.3 -1.0 >sigma
1 32 ASP 4 15 26 9 34.6 -0.8 .
1 33 PHE 7 72 70 36 51.4 0.3 .
1 34 SER 4 24 19 11 57.9 0.7 .
1 35 ARG 7 9 19 6 31.6 -1.0 >sigma
1 36 ILE 6 50 55 29 52.7 0.4 .
1 37 ALA 3 17 24 11 45.8 -0.1 .
1 38 ALA 3 4 14 2 14.3 -2.1 >sigma
1 39 VAL 5 16 22 7 31.8 -1.0 >sigma
1 40 GLU 5 13 9 5 55.6 0.6 .
1 41 GLY 3 4 10 4 40.0 -0.5 .
1 42 SER 4 20 22 11 50.0 0.2 .
1 43 ASP 4 23 18 11 61.1 0.9 .
1 44 TRP 10 64 68 36 52.9 0.4 .
1 45 MET 6 32 43 17 39.5 -0.5 .
1 46 ALA 3 25 35 18 51.4 0.3 .
1 47 ALA 3 24 31 20 64.5 1.1 >sigma
1 48 TYR 6 51 52 34 65.4 1.2 >sigma
1 49 TYR 6 29 54 13 24.1 -1.5 >sigma
1 50 THR 4 32 39 22 56.4 0.6 .
1 51 ALA 3 23 40 14 35.0 -0.8 .
1 52 TYR 6 54 55 35 63.6 1.1 >sigma
1 53 CYS 4 27 34 15 44.1 -0.2 .
1 54 ARG 7 15 41 9 22.0 -1.6 >sigma
1 55 ILE 6 45 70 32 45.7 -0.1 .
1 56 ILE 6 45 44 31 70.5 1.5 >sigma
1 57 PRO 5 22 33 14 42.4 -0.3 .
1 58 ALA 3 33 33 20 60.6 0.9 .
1 59 PHE 7 51 49 37 75.5 1.9 >sigma
1 60 GLY 3 10 9 5 55.6 0.6 .
1 61 ASN 6 37 24 17 70.8 1.5 >sigma
1 62 PRO 5 19 21 12 57.1 0.7 .
1 63 SER 4 7 10 5 50.0 0.2 .
1 64 GLU 5 24 30 11 36.7 -0.7 .
1 65 ALA 3 33 32 17 53.1 0.4 .
1 66 ASP 4 20 20 8 40.0 -0.5 .
1 67 ARG 7 15 23 7 30.4 -1.1 >sigma
1 68 LEU 7 40 53 24 45.3 -0.1 .
1 69 CYS 4 19 28 11 39.3 -0.5 .
1 70 GLU 5 10 16 7 43.8 -0.2 .
1 71 GLU 5 10 19 8 42.1 -0.3 .
1 72 ALA 3 18 32 13 40.6 -0.4 .
1 73 GLU 5 13 20 8 40.0 -0.5 .
1 74 SER 4 13 16 6 37.5 -0.6 .
1 75 MET 6 21 43 16 37.2 -0.6 .
1 76 LEU 7 35 63 22 34.9 -0.8 .
1 77 SER 4 12 16 7 43.8 -0.2 .
1 78 LYS 7 16 23 9 39.1 -0.5 .
1 79 ALA 3 31 34 18 52.9 0.4 .
1 80 GLU 5 21 23 13 56.5 0.6 .
1 81 SER 4 11 14 7 50.0 0.2 .
1 82 LEU 7 24 29 13 44.8 -0.2 .
1 83 GLY 3 12 9 5 55.6 0.6 .
1 84 GLY 3 22 18 7 38.9 -0.5 .
1 85 ASP 4 19 18 9 50.0 0.2 .
1 86 LEU 7 23 24 14 58.3 0.7 .
1 87 SER 4 28 30 15 50.0 0.2 .
1 88 GLU 5 27 34 16 47.1 -0.0 .
1 89 ILE 6 52 57 22 38.6 -0.6 .
1 90 ALA 3 32 30 18 60.0 0.8 .
1 91 CYS 4 20 25 11 44.0 -0.2 .
1 92 LEU 7 52 63 34 54.0 0.4 .
1 93 ARG 7 28 42 16 38.1 -0.6 .
1 94 SER 4 14 33 5 15.2 -2.1 >sigma
1 95 MET 6 45 51 33 64.7 1.1 >sigma
1 96 ALA 3 24 28 13 46.4 -0.0 .
1 97 ALA 3 22 28 13 46.4 -0.0 .
1 98 SER 4 13 19 7 36.8 -0.7 .
1 99 ALA 3 43 35 27 77.1 2.0 >sigma
1 100 ARG 7 21 38 15 39.5 -0.5 .
1 101 LEU 7 45 56 26 46.4 -0.0 .
1 102 LEU 7 23 30 13 43.3 -0.2 .
1 103 VAL 5 18 27 14 51.9 0.3 .
1 104 ASN 6 26 26 13 50.0 0.2 .
1 105 PRO 5 16 26 10 38.5 -0.6 .
1 106 GLN 7 21 13 6 46.2 -0.1 .
1 107 GLU 5 26 24 13 54.2 0.5 .
1 108 ARG 7 31 38 18 47.4 0.0 .
1 109 TRP 10 43 44 19 43.2 -0.3 .
1 110 GLN 7 19 16 9 56.3 0.6 .
1 111 THR 4 20 19 12 63.2 1.0 >sigma
1 112 TYR 6 42 57 31 54.4 0.5 .
1 113 GLY 3 18 19 8 42.1 -0.3 .
1 114 ALA 3 22 14 6 42.9 -0.3 .
1 115 GLU 5 16 22 9 40.9 -0.4 .
1 116 SER 4 10 24 7 29.2 -1.2 >sigma
1 117 SER 4 14 15 7 46.7 -0.0 .
1 118 ARG 7 11 16 6 37.5 -0.6 .
1 119 GLN 7 25 36 11 30.6 -1.1 >sigma
1 120 LEU 7 44 50 22 44.0 -0.2 .
1 121 ALA 3 22 16 9 56.3 0.6 .
1 122 VAL 5 34 31 20 64.5 1.1 >sigma
1 123 ALA 3 33 31 18 58.1 0.7 .
1 124 LEU 7 44 44 26 59.1 0.8 .
1 125 GLU 5 20 13 8 61.5 0.9 .
1 126 ALA 3 20 25 15 60.0 0.8 .
1 127 ASN 6 25 29 11 37.9 -0.6 .
1 128 PRO 5 9 14 7 50.0 0.2 .
1 129 ALA 3 11 12 6 50.0 0.2 .
1 130 ASN 6 32 37 15 40.5 -0.4 .
1 131 PRO 5 14 34 8 23.5 -1.5 >sigma
1 132 ARG 7 20 37 12 32.4 -1.0 .
1 133 ALA 3 39 27 19 70.4 1.5 >sigma
1 134 TYR 6 55 56 27 48.2 0.1 .
1 135 PHE 7 47 56 29 51.8 0.3 .
1 136 LEU 7 47 47 28 59.6 0.8 .
1 137 GLN 7 45 45 21 46.7 -0.0 .
1 138 ALA 3 25 38 17 44.7 -0.2 .
1 139 GLN 7 41 39 24 61.5 0.9 .
1 140 SER 4 19 20 11 55.0 0.5 .
1 141 LEU 7 42 62 29 46.8 -0.0 .
1 142 LEU 7 29 42 20 47.6 0.0 .
1 143 TYR 6 26 25 16 64.0 1.1 >sigma
1 144 THR 4 24 28 15 53.6 0.4 .
1 145 PRO 5 11 21 7 33.3 -0.9 .
1 146 ALA 3 4 14 2 14.3 -2.1 >sigma
1 147 GLN 7 6 17 4 23.5 -1.5 >sigma
1 148 PHE 7 21 31 16 51.6 0.3 .
1 149 GLY 3 9 9 5 55.6 0.6 .
1 150 GLY 3 15 23 9 39.1 -0.5 .
1 151 GLY 3 13 15 8 53.3 0.4 .
1 152 LYS 7 10 17 7 41.2 -0.4 .
1 153 ASP 4 14 19 10 52.6 0.4 .
1 154 LYS 7 19 34 11 32.4 -1.0 .
1 155 ALA 3 24 45 21 46.7 -0.0 .
1 156 LEU 7 22 31 13 41.9 -0.3 .
1 157 PRO 5 15 20 9 45.0 -0.1 .
1 158 PHE 7 58 55 33 60.0 0.8 .
1 159 ALA 3 22 33 13 39.4 -0.5 .
1 160 GLU 5 17 26 13 50.0 0.2 .
1 161 LYS 7 26 28 16 57.1 0.7 .
1 162 SER 4 14 37 7 18.9 -1.8 >sigma
1 163 VAL 5 29 42 18 42.9 -0.3 .
1 164 SER 4 18 16 7 43.8 -0.2 .
1 165 CYS 4 12 21 6 28.6 -1.2 >sigma
1 166 TYR 6 38 39 17 43.6 -0.2 .
1 167 ALA 3 9 13 5 38.5 -0.6 .
1 168 ALA 3 9 12 5 41.7 -0.4 .
1 169 ALA 3 10 13 6 46.2 -0.1 .
1 170 THR 4 9 6 6 100.0 3.5 >sigma
1 171 VAL 5 29 19 15 78.9 2.1 >sigma
1 172 SER 4 12 11 6 54.5 0.5 .
1 173 PRO 5 17 21 13 61.9 1.0 .
1 174 ALA 3 12 21 9 42.9 -0.3 .
1 175 TYR 6 48 53 30 56.6 0.6 .
1 176 ALA 3 28 24 16 66.7 1.3 >sigma
1 177 PRO 5 15 30 11 36.7 -0.7 .
1 178 HIS 6 22 17 11 64.7 1.1 >sigma
1 179 TRP 10 54 44 29 65.9 1.2 >sigma
1 180 GLY 3 12 17 8 47.1 -0.0 .
1 181 GLU 5 16 21 10 47.6 0.0 .
1 182 GLN 7 12 16 9 56.3 0.6 .
1 183 GLN 7 16 25 8 32.0 -1.0 .
1 184 ALA 3 25 35 17 48.6 0.1 .
1 185 ARG 7 14 28 10 35.7 -0.7 .
1 186 GLN 7 11 22 5 22.7 -1.6 >sigma
1 187 LEU 7 34 56 25 44.6 -0.2 .
1 188 LEU 7 31 51 21 41.2 -0.4 .
1 189 MET 6 14 26 8 30.8 -1.1 >sigma
1 190 LEU 7 18 22 9 40.9 -0.4 .
1 191 CYS 4 18 23 9 39.1 -0.5 .
1 192 LYS 7 18 35 12 34.3 -0.8 .
1 193 ALA 3 16 11 9 81.8 2.3 >sigma
1 194 GLU 5 9 7 7 100.0 3.5 >sigma
1 195 THR 4 6 8 4 50.0 0.2 .
1 196 GLN 7 2 8 2 25.0 -1.4 >sigma
1 197 GLU 5 2 8 2 25.0 -1.4 >sigma
1 198 LEU 7 3 9 3 33.3 -0.9 .
1 199 VAL 5 5 10 5 50.0 0.2 .
1 200 PRO 5 5 8 4 50.0 0.2 .
1 201 ARG 7 3 3 2 66.7 1.3 >sigma
stop_
save_
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