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 |
|
|
476383 |
1dgq   |
4553 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1dgq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 22
_NOE_completeness_stats.Residue_count 188
_NOE_completeness_stats.Total_atom_count 3029
_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 58.4
_NOE_completeness_stats.Constraint_unexpanded_count 4216
_NOE_completeness_stats.Constraint_count 7862
_NOE_completeness_stats.Constraint_exp_unfiltered_count 4192
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 62
_NOE_completeness_stats.Constraint_intraresidue_count 321
_NOE_completeness_stats.Constraint_surplus_count 1432
_NOE_completeness_stats.Constraint_observed_count 6047
_NOE_completeness_stats.Constraint_expected_count 3399
_NOE_completeness_stats.Constraint_matched_count 1985
_NOE_completeness_stats.Constraint_unmatched_count 4062
_NOE_completeness_stats.Constraint_exp_nonobs_count 1414
_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 1372 835 612 73.3 0.9 .
medium-range 1423 760 470 61.8 0.0 .
long-range 3252 1804 903 50.1 -0.9 .
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 5 5 0 0 0 0 0 1 0 3 . 1 100.0 100.0
shell 2.00 2.50 432 345 0 0 4 4 91 60 62 30 . 94 79.9 80.1
shell 2.50 3.00 689 461 0 0 4 2 113 106 69 38 . 129 66.9 72.0
shell 3.00 3.50 839 458 0 0 0 1 43 76 100 60 . 178 54.6 64.6
shell 3.50 4.00 1434 716 0 0 0 0 36 70 166 95 . 349 49.9 58.4
shell 4.00 4.50 2121 825 0 0 0 0 2 24 159 120 . 520 38.9 50.9
shell 4.50 5.00 3060 826 0 0 0 0 0 18 72 103 . 633 27.0 42.4
shell 5.00 5.50 3572 626 0 0 0 0 0 12 18 40 . 556 17.5 35.1
shell 5.50 6.00 4109 367 0 0 0 0 0 6 2 22 . 337 8.9 28.5
shell 6.00 6.50 4513 158 0 0 0 0 0 1 1 12 . 144 3.5 23.0
shell 6.50 7.00 5203 57 0 0 0 0 0 0 0 7 . 50 1.1 18.6
shell 7.00 7.50 5565 22 0 0 0 0 0 0 3 1 . 18 0.4 15.4
shell 7.50 8.00 6327 24 0 0 0 0 0 0 2 2 . 20 0.4 12.9
shell 8.00 8.50 6771 30 0 0 0 0 0 0 3 0 . 27 0.4 11.0
shell 8.50 9.00 7034 29 0 0 0 0 0 0 1 1 . 27 0.4 9.6
sums . . 51674 4949 0 0 8 7 285 374 658 534 . 3,083 . .
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 -3.8 >sigma
1 2 ALA 3 0 7 0 0.0 -3.8 >sigma
1 3 SER 4 11 5 1 20.0 -2.5 >sigma
1 4 LYS 7 39 5 3 60.0 0.0 .
1 5 GLY 3 31 9 6 66.7 0.4 .
1 6 ASN 6 49 25 8 32.0 -1.8 >sigma
1 7 VAL 5 66 50 31 62.0 0.1 .
1 8 ASP 4 49 32 14 43.8 -1.0 >sigma
1 9 LEU 7 97 63 41 65.1 0.3 .
1 10 VAL 5 93 56 34 60.7 0.0 .
1 11 PHE 7 109 73 46 63.0 0.2 .
1 12 LEU 7 99 71 41 57.7 -0.1 .
1 13 PHE 7 99 68 31 45.6 -0.9 .
1 14 ASP 4 59 25 17 68.0 0.5 .
1 15 GLY 3 43 23 13 56.5 -0.2 .
1 16 SER 4 34 23 12 52.2 -0.5 .
1 17 MET 6 49 23 15 65.2 0.3 .
1 18 SER 4 20 12 8 66.7 0.4 .
1 19 LEU 7 88 57 29 50.9 -0.6 .
1 20 GLN 7 55 24 16 66.7 0.4 .
1 21 PRO 5 33 19 16 84.2 1.5 >sigma
1 22 ASP 4 48 14 13 92.9 2.1 >sigma
1 23 GLU 5 78 42 22 52.4 -0.5 .
1 24 PHE 7 113 66 31 47.0 -0.8 .
1 25 GLN 7 60 27 19 70.4 0.7 .
1 26 LYS 7 97 47 20 42.6 -1.1 >sigma
1 27 ILE 6 108 64 37 57.8 -0.1 .
1 28 LEU 7 122 53 37 69.8 0.6 .
1 29 ASP 4 71 22 14 63.6 0.2 .
1 30 PHE 7 105 69 36 52.2 -0.5 .
1 31 MET 6 84 54 31 57.4 -0.2 .
1 32 LYS 7 96 50 27 54.0 -0.4 .
1 33 ASP 4 48 27 18 66.7 0.4 .
1 34 VAL 5 85 54 38 70.4 0.7 .
1 35 MET 6 74 59 30 50.8 -0.6 .
1 36 LYS 7 48 39 17 43.6 -1.0 >sigma
1 37 LYS 7 35 31 12 38.7 -1.3 >sigma
1 38 LEU 7 61 45 14 31.1 -1.8 >sigma
1 39 SER 4 22 6 4 66.7 0.4 .
1 40 ASN 6 16 13 4 30.8 -1.8 >sigma
1 41 THR 4 8 12 3 25.0 -2.2 >sigma
1 42 SER 4 15 16 5 31.3 -1.8 >sigma
1 43 TYR 6 49 40 18 45.0 -0.9 .
1 44 GLN 7 61 45 15 33.3 -1.7 >sigma
1 45 PHE 7 88 73 36 49.3 -0.7 .
1 46 ALA 3 79 31 24 77.4 1.1 >sigma
1 47 ALA 3 80 34 27 79.4 1.2 >sigma
1 48 VAL 5 92 55 34 61.8 0.1 .
1 49 GLN 7 83 62 28 45.2 -0.9 .
1 50 PHE 7 112 65 43 66.2 0.4 .
1 51 SER 4 52 33 19 57.6 -0.1 .
1 52 THR 4 62 34 31 91.2 2.0 >sigma
1 53 SER 4 43 14 12 85.7 1.6 >sigma
1 54 TYR 6 62 42 17 40.5 -1.2 >sigma
1 55 LYS 7 83 49 25 51.0 -0.6 .
1 56 THR 4 54 26 20 76.9 1.1 >sigma
1 57 GLU 5 79 43 32 74.4 0.9 .
1 58 PHE 7 85 68 31 45.6 -0.9 .
1 59 ASP 4 52 28 20 71.4 0.7 .
1 60 PHE 7 67 69 31 44.9 -0.9 .
1 61 SER 4 58 19 14 73.7 0.9 .
1 62 ASP 4 56 30 22 73.3 0.8 .
1 63 TYR 6 76 57 27 47.4 -0.8 .
1 64 VAL 5 64 33 25 75.8 1.0 >sigma
1 65 LYS 7 64 24 19 79.2 1.2 >sigma
1 66 TRP 10 76 38 27 71.1 0.7 .
1 67 LYS 7 65 29 14 48.3 -0.7 .
1 68 ASP 4 61 17 15 88.2 1.8 >sigma
1 69 PRO 5 92 50 30 60.0 0.0 .
1 70 ASP 4 62 13 11 84.6 1.6 >sigma
1 71 ALA 3 58 24 19 79.2 1.2 >sigma
1 72 LEU 7 93 59 34 57.6 -0.1 .
1 73 LEU 7 89 61 30 49.2 -0.7 .
1 74 LYS 7 45 16 14 87.5 1.7 >sigma
1 75 HIS 6 22 22 9 40.9 -1.2 >sigma
1 76 VAL 5 80 47 26 55.3 -0.3 .
1 77 LYS 7 47 21 7 33.3 -1.7 >sigma
1 78 HIS 6 50 32 13 40.6 -1.2 >sigma
1 79 MET 6 74 41 24 58.5 -0.1 .
1 80 LEU 7 67 29 22 75.9 1.0 >sigma
1 81 LEU 7 83 34 24 70.6 0.7 .
1 82 LEU 7 40 30 19 63.3 0.2 .
1 83 THR 4 45 33 19 57.6 -0.1 .
1 84 ASN 6 67 28 22 78.6 1.2 >sigma
1 85 THR 4 91 42 33 78.6 1.2 >sigma
1 86 PHE 7 84 57 34 59.6 -0.0 .
1 87 GLY 3 40 17 13 76.5 1.0 >sigma
1 88 ALA 3 88 38 24 63.2 0.2 .
1 89 ILE 6 116 71 46 64.8 0.3 .
1 90 ASN 6 72 33 23 69.7 0.6 .
1 91 TYR 6 69 49 23 46.9 -0.8 .
1 92 VAL 5 116 64 46 71.9 0.8 .
1 93 ALA 3 84 29 25 86.2 1.7 >sigma
1 94 THR 4 49 16 13 81.3 1.3 >sigma
1 95 GLU 5 59 25 17 68.0 0.5 .
1 96 VAL 5 77 48 34 70.8 0.7 .
1 97 PHE 7 110 63 34 54.0 -0.4 .
1 98 ARG 7 90 30 21 70.0 0.6 .
1 99 GLU 5 35 16 8 50.0 -0.6 .
1 100 GLU 5 47 19 13 68.4 0.5 .
1 101 LEU 7 81 39 23 59.0 -0.1 .
1 102 GLY 3 33 16 10 62.5 0.2 .
1 103 ALA 3 69 30 20 66.7 0.4 .
1 104 ARG 7 47 36 13 36.1 -1.5 >sigma
1 105 PRO 5 48 14 9 64.3 0.3 .
1 106 ASP 4 33 9 9 100.0 2.5 >sigma
1 107 ALA 3 55 32 19 59.4 -0.0 .
1 108 THR 4 42 22 16 72.7 0.8 .
1 109 LYS 7 54 47 16 34.0 -1.6 >sigma
1 110 VAL 5 84 47 31 66.0 0.4 .
1 111 LEU 7 109 78 34 43.6 -1.0 >sigma
1 112 ILE 6 110 61 43 70.5 0.7 .
1 113 ILE 6 112 72 42 58.3 -0.1 .
1 114 ILE 6 111 68 48 70.6 0.7 .
1 115 THR 4 80 40 31 77.5 1.1 >sigma
1 116 ASP 4 49 36 20 55.6 -0.3 .
1 117 GLY 3 26 13 8 61.5 0.1 .
1 118 GLU 5 31 23 13 56.5 -0.2 .
1 119 ALA 3 70 29 27 93.1 2.1 >sigma
1 120 THR 4 28 23 13 56.5 -0.2 .
1 121 ASP 4 40 20 14 70.0 0.6 .
1 122 SER 4 30 13 10 76.9 1.1 >sigma
1 123 GLY 3 28 14 8 57.1 -0.2 .
1 124 ASN 6 45 22 15 68.2 0.5 .
1 125 ILE 6 108 56 38 67.9 0.5 .
1 126 ASP 4 41 14 10 71.4 0.7 .
1 127 ALA 3 41 17 11 64.7 0.3 .
1 128 ALA 3 73 36 30 83.3 1.5 >sigma
1 129 LYS 7 55 18 8 44.4 -1.0 .
1 130 ASP 4 40 14 9 64.3 0.3 .
1 131 ILE 6 109 60 38 63.3 0.2 .
1 132 ILE 6 62 41 25 61.0 0.1 .
1 133 ARG 7 84 67 26 38.8 -1.3 >sigma
1 134 TYR 6 89 59 36 61.0 0.1 .
1 135 ILE 6 133 68 44 64.7 0.3 .
1 136 ILE 6 109 65 38 58.5 -0.1 .
1 137 GLY 3 49 27 16 59.3 -0.0 .
1 138 ILE 6 109 66 40 60.6 0.0 .
1 139 GLY 3 53 18 12 66.7 0.4 .
1 140 LYS 7 78 39 19 48.7 -0.7 .
1 141 HIS 6 43 26 12 46.2 -0.9 .
1 142 PHE 7 120 66 35 53.0 -0.4 .
1 143 GLN 7 60 16 11 68.8 0.6 .
1 144 THR 4 61 14 12 85.7 1.6 >sigma
1 145 LYS 7 40 20 11 55.0 -0.3 .
1 146 GLU 5 39 17 12 70.6 0.7 .
1 147 SER 4 44 24 14 58.3 -0.1 .
1 148 GLN 7 69 44 22 50.0 -0.6 .
1 149 GLU 5 41 23 10 43.5 -1.0 >sigma
1 150 THR 4 51 26 13 50.0 -0.6 .
1 151 LEU 7 107 68 38 55.9 -0.3 .
1 152 HIS 6 58 29 17 58.6 -0.1 .
1 153 LYS 7 63 24 11 45.8 -0.9 .
1 154 PHE 7 106 60 34 56.7 -0.2 .
1 155 ALA 3 86 40 28 70.0 0.6 .
1 156 SER 4 37 28 13 46.4 -0.9 .
1 157 LYS 7 53 26 11 42.3 -1.1 >sigma
1 158 PRO 5 39 20 14 70.0 0.6 .
1 159 ALA 3 44 30 19 63.3 0.2 .
1 160 SER 4 31 11 9 81.8 1.4 >sigma
1 161 GLU 5 50 22 19 86.4 1.7 >sigma
1 162 PHE 7 84 46 31 67.4 0.5 .
1 163 VAL 5 85 44 25 56.8 -0.2 .
1 164 LYS 7 75 42 17 40.5 -1.2 >sigma
1 165 ILE 6 78 45 32 71.1 0.7 .
1 166 LEU 7 109 60 33 55.0 -0.3 .
1 167 ASP 4 42 13 10 76.9 1.1 >sigma
1 168 THR 4 57 28 19 67.9 0.5 .
1 169 PHE 7 129 70 32 45.7 -0.9 .
1 170 GLU 5 41 24 11 45.8 -0.9 .
1 171 LYS 7 67 32 17 53.1 -0.4 .
1 172 LEU 7 89 66 40 60.6 0.0 .
1 173 LYS 7 42 15 9 60.0 0.0 .
1 174 ASP 4 34 19 12 63.2 0.2 .
1 175 LEU 7 67 72 32 44.4 -1.0 .
1 176 PHE 7 57 56 25 44.6 -1.0 .
1 177 THR 4 39 20 15 75.0 1.0 .
1 178 GLU 5 65 29 20 69.0 0.6 .
1 179 LEU 7 53 62 25 40.3 -1.2 >sigma
1 180 GLN 7 76 38 21 55.3 -0.3 .
1 181 LYS 7 48 22 14 63.6 0.2 .
1 182 LYS 7 56 38 15 39.5 -1.3 >sigma
1 183 ILE 6 64 53 23 43.4 -1.0 >sigma
1 184 TYR 6 57 22 17 77.3 1.1 >sigma
1 185 VAL 5 38 23 12 52.2 -0.5 .
1 186 ILE 6 34 29 16 55.2 -0.3 .
1 187 GLU 5 36 19 14 73.7 0.9 .
1 188 GLY 3 21 9 6 66.7 0.4 .
stop_
save_
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