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 |
|
|
282968 |
2ksv   |
16675 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ksv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 2717
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 939
_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 54.3
_NOE_completeness_stats.Constraint_unexpanded_count 4175
_NOE_completeness_stats.Constraint_count 4175
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3373
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 51
_NOE_completeness_stats.Constraint_intraresidue_count 957
_NOE_completeness_stats.Constraint_surplus_count 407
_NOE_completeness_stats.Constraint_observed_count 2760
_NOE_completeness_stats.Constraint_expected_count 3047
_NOE_completeness_stats.Constraint_matched_count 1655
_NOE_completeness_stats.Constraint_unmatched_count 1105
_NOE_completeness_stats.Constraint_exp_nonobs_count 1392
_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 927 811 539 66.5 1.0 .
medium-range 643 652 352 54.0 -0.2 .
long-range 1190 1584 764 48.2 -0.8 .
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 89 69 1 14 33 16 5 0 0 0 . 0 77.5 77.5
shell 2.00 2.50 418 329 5 62 134 77 35 13 3 0 . 0 78.7 78.5
shell 2.50 3.00 517 357 0 34 139 109 46 22 5 2 . 0 69.1 73.7
shell 3.00 3.50 799 404 0 0 77 151 121 48 7 0 . 0 50.6 63.6
shell 3.50 4.00 1224 496 0 0 2 149 223 96 21 5 . 0 40.5 54.3
shell 4.00 4.50 1999 547 0 0 0 4 197 270 58 18 . 0 27.4 43.6
shell 4.50 5.00 2570 372 0 0 0 0 8 193 146 25 . 0 14.5 33.8
shell 5.00 5.50 2886 163 0 0 0 0 0 7 90 66 . 0 5.6 26.1
shell 5.50 6.00 3227 23 0 0 0 0 0 0 8 15 . 0 0.7 20.1
shell 6.00 6.50 3761 0 0 0 0 0 0 0 0 0 . 0 0.0 15.8
shell 6.50 7.00 4241 0 0 0 0 0 0 0 0 0 . 0 0.0 12.7
shell 7.00 7.50 4454 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5
shell 7.50 8.00 5089 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8
shell 8.00 8.50 5410 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 8.50 9.00 5845 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
sums . . 42529 2760 6 110 385 506 635 649 338 131 . 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 LEU 7 36 39 26 66.7 0.6 .
1 2 ALA 3 26 22 19 86.4 1.8 >sigma
1 3 SER 4 14 8 7 87.5 1.9 >sigma
1 4 VAL 5 33 31 22 71.0 0.8 .
1 5 ILE 6 59 76 43 56.6 -0.1 .
1 6 PRO 5 24 22 17 77.3 1.2 >sigma
1 7 ASP 4 42 19 18 94.7 2.3 >sigma
1 8 VAL 5 52 40 25 62.5 0.3 .
1 9 ALA 3 35 17 15 88.2 1.9 >sigma
1 10 THR 4 40 34 27 79.4 1.4 >sigma
1 11 LEU 7 73 90 51 56.7 -0.1 .
1 12 ASN 6 35 32 19 59.4 0.1 .
1 13 SER 4 37 24 18 75.0 1.1 >sigma
1 14 LEU 7 48 74 29 39.2 -1.2 >sigma
1 15 PHE 7 67 76 43 56.6 -0.1 .
1 16 ASN 6 29 24 17 70.8 0.8 .
1 17 GLN 7 50 43 28 65.1 0.5 .
1 18 ILE 6 46 81 31 38.3 -1.2 >sigma
1 19 LYS 7 44 38 25 65.8 0.5 .
1 20 ASN 6 31 22 15 68.2 0.7 .
1 21 GLN 7 39 42 22 52.4 -0.3 .
1 22 SER 4 17 22 10 45.5 -0.8 .
1 23 CYS 4 22 22 11 50.0 -0.5 .
1 24 GLY 3 4 8 2 25.0 -2.1 >sigma
1 25 THR 4 15 20 9 45.0 -0.8 .
1 26 SER 4 8 7 6 85.7 1.8 >sigma
1 27 THR 4 18 14 11 78.6 1.3 >sigma
1 28 ALA 3 35 24 16 66.7 0.6 .
1 29 SER 4 19 17 9 52.9 -0.3 .
1 30 SER 4 7 10 2 20.0 -2.4 >sigma
1 31 PRO 5 24 31 14 45.2 -0.8 .
1 32 CYS 4 18 20 10 50.0 -0.5 .
1 33 ILE 6 45 60 30 50.0 -0.5 .
1 34 THR 4 30 36 19 52.8 -0.3 .
1 35 PHE 7 16 27 9 33.3 -1.5 >sigma
1 36 ARG 7 26 40 14 35.0 -1.4 >sigma
1 37 TYR 6 16 59 10 16.9 -2.6 >sigma
1 38 PRO 5 17 22 9 40.9 -1.1 >sigma
1 39 VAL 5 34 43 20 46.5 -0.7 .
1 40 ASP 4 21 16 12 75.0 1.1 >sigma
1 41 GLY 3 9 18 7 38.9 -1.2 >sigma
1 42 CYS 4 11 23 8 34.8 -1.4 >sigma
1 43 TYR 6 19 44 12 27.3 -1.9 >sigma
1 44 ALA 3 25 36 16 44.4 -0.8 .
1 45 ARG 7 20 59 16 27.1 -1.9 >sigma
1 46 ALA 3 27 33 17 51.5 -0.4 .
1 47 HIS 6 28 39 15 38.5 -1.2 >sigma
1 48 LYS 7 31 51 21 41.2 -1.0 >sigma
1 49 MET 6 40 69 32 46.4 -0.7 .
1 50 ARG 7 26 42 17 40.5 -1.1 >sigma
1 51 GLN 7 29 35 19 54.3 -0.2 .
1 52 ILE 6 38 58 26 44.8 -0.8 .
1 53 LEU 7 36 77 25 32.5 -1.6 >sigma
1 54 MET 6 31 36 17 47.2 -0.7 .
1 55 ASN 6 23 21 16 76.2 1.2 >sigma
1 56 ASN 6 22 36 15 41.7 -1.0 >sigma
1 57 GLY 3 13 18 10 55.6 -0.1 .
1 58 TYR 6 58 57 35 61.4 0.2 .
1 59 ASP 4 30 25 20 80.0 1.4 >sigma
1 60 CYS 4 28 27 17 63.0 0.3 .
1 61 GLU 5 36 35 22 62.9 0.3 .
1 62 LYS 7 43 45 22 48.9 -0.6 .
1 63 GLN 7 42 51 24 47.1 -0.7 .
1 64 PHE 7 38 58 22 37.9 -1.2 >sigma
1 65 VAL 5 53 62 29 46.8 -0.7 .
1 66 TYR 6 46 37 26 70.3 0.8 .
1 67 GLY 3 33 18 15 83.3 1.6 >sigma
1 68 ASN 6 35 23 15 65.2 0.5 .
1 69 LEU 7 61 63 32 50.8 -0.4 .
1 70 LYS 7 48 45 23 51.1 -0.4 .
1 71 ALA 3 25 28 18 64.3 0.4 .
1 72 SER 4 23 19 15 78.9 1.3 >sigma
1 73 THR 4 18 19 11 57.9 0.0 .
1 74 GLY 3 7 9 5 55.6 -0.1 .
1 75 THR 4 5 7 4 57.1 -0.0 .
1 76 CYS 4 15 10 7 70.0 0.8 .
1 77 CYS 4 16 15 9 60.0 0.1 .
1 78 VAL 5 37 38 26 68.4 0.7 .
1 79 ALA 3 16 15 7 46.7 -0.7 .
1 80 TRP 10 49 48 30 62.5 0.3 .
1 81 SER 4 16 12 9 75.0 1.1 >sigma
1 82 TYR 6 31 31 16 51.6 -0.4 .
1 83 HIS 6 22 40 13 32.5 -1.6 >sigma
1 84 VAL 5 39 48 27 56.3 -0.1 .
1 85 ALA 3 24 34 17 50.0 -0.5 .
1 86 ILE 6 35 67 25 37.3 -1.3 >sigma
1 87 LEU 7 67 62 38 61.3 0.2 .
1 88 VAL 5 35 61 22 36.1 -1.4 >sigma
1 89 SER 4 29 23 18 78.3 1.3 >sigma
1 90 TYR 6 88 64 52 81.3 1.5 >sigma
1 91 LYS 7 53 43 32 74.4 1.0 >sigma
1 92 ASN 6 51 39 31 79.5 1.4 >sigma
1 93 ALA 3 14 10 9 90.0 2.0 >sigma
1 94 SER 4 22 18 14 77.8 1.3 >sigma
1 95 GLY 3 24 20 15 75.0 1.1 >sigma
1 96 VAL 5 44 35 25 71.4 0.9 .
1 97 THR 4 19 25 12 48.0 -0.6 .
1 98 GLU 5 32 23 18 78.3 1.3 >sigma
1 99 LYS 7 41 35 22 62.9 0.3 .
1 100 ARG 7 48 72 34 47.2 -0.7 .
1 101 ILE 6 77 72 45 62.5 0.3 .
1 102 ILE 6 55 74 34 45.9 -0.7 .
1 103 ASP 4 24 30 14 46.7 -0.7 .
1 104 PRO 5 23 39 19 48.7 -0.6 .
1 105 SER 4 9 18 6 33.3 -1.5 >sigma
1 106 LEU 7 34 41 21 51.2 -0.4 .
1 107 PHE 7 46 41 28 68.3 0.7 .
1 108 SER 4 13 12 7 58.3 0.0 .
1 109 SER 4 10 9 6 66.7 0.6 .
1 110 GLY 3 13 13 7 53.8 -0.2 .
1 111 PRO 5 27 49 24 49.0 -0.5 .
1 112 VAL 5 48 42 27 64.3 0.4 .
1 113 THR 4 21 25 14 56.0 -0.1 .
1 114 ASP 4 32 30 19 63.3 0.4 .
1 115 THR 4 17 20 12 60.0 0.1 .
1 116 ALA 3 36 26 17 65.4 0.5 .
1 117 TRP 10 65 88 47 53.4 -0.3 .
1 118 ARG 7 36 57 18 31.6 -1.6 >sigma
1 119 ASN 6 36 25 20 80.0 1.4 >sigma
1 120 ALA 3 35 24 18 75.0 1.1 >sigma
1 121 CYS 4 26 42 17 40.5 -1.1 >sigma
1 122 VAL 5 52 49 20 40.8 -1.1 >sigma
1 123 ASN 6 31 31 16 51.6 -0.4 .
1 124 THR 4 21 16 7 43.8 -0.9 .
1 125 SER 4 15 15 7 46.7 -0.7 .
1 126 CYS 4 24 24 16 66.7 0.6 .
1 127 GLY 3 17 11 8 72.7 0.9 .
1 128 SER 4 17 12 10 83.3 1.6 >sigma
1 129 ALA 3 29 31 15 48.4 -0.6 .
1 130 SER 4 27 17 14 82.4 1.5 >sigma
1 131 VAL 5 31 38 17 44.7 -0.8 .
1 132 SER 4 19 15 8 53.3 -0.3 .
1 133 SER 4 13 17 9 52.9 -0.3 .
1 134 TYR 6 33 34 21 61.8 0.3 .
1 135 ALA 3 31 17 14 82.4 1.5 >sigma
1 136 ASN 6 28 26 13 50.0 -0.5 .
1 137 THR 4 37 32 22 68.8 0.7 .
1 138 ALA 3 31 22 17 77.3 1.2 >sigma
1 139 GLY 3 33 20 14 70.0 0.8 .
1 140 ASN 6 19 20 11 55.0 -0.2 .
1 141 VAL 5 48 49 32 65.3 0.5 .
1 142 TYR 6 22 52 17 32.7 -1.6 >sigma
1 143 TYR 6 29 45 19 42.2 -1.0 .
1 144 ARG 7 26 47 16 34.0 -1.5 >sigma
1 145 SER 4 18 22 10 45.5 -0.8 .
1 146 PRO 5 12 14 8 57.1 -0.0 .
1 147 SER 4 9 12 7 58.3 0.0 .
1 148 ASN 6 16 8 8 100.0 2.6 >sigma
1 149 SER 4 13 15 6 40.0 -1.1 >sigma
1 150 TYR 6 40 35 27 77.1 1.2 >sigma
1 151 LEU 7 35 46 26 56.5 -0.1 .
1 152 TYR 6 29 31 21 67.7 0.6 .
1 153 ASP 4 18 26 11 42.3 -1.0 .
1 154 ASN 6 10 8 6 75.0 1.1 >sigma
1 155 ASN 6 22 20 16 80.0 1.4 >sigma
1 156 LEU 7 50 52 32 61.5 0.2 .
1 157 ILE 6 38 38 23 60.5 0.2 .
1 158 ASN 6 33 36 20 55.6 -0.1 .
1 159 THR 4 48 48 33 68.8 0.7 .
1 160 ASN 6 35 37 21 56.8 -0.1 .
1 161 CYS 4 24 27 13 48.1 -0.6 .
1 162 VAL 5 48 45 27 60.0 0.1 .
1 163 LEU 7 44 65 29 44.6 -0.8 .
1 164 THR 4 26 28 16 57.1 -0.0 .
1 165 LYS 7 28 40 18 45.0 -0.8 .
1 166 PHE 7 45 66 33 50.0 -0.5 .
1 167 SER 4 18 18 8 44.4 -0.8 .
1 168 LEU 7 14 20 7 35.0 -1.4 >sigma
1 169 LEU 7 45 53 24 45.3 -0.8 .
1 170 SER 4 21 21 11 52.4 -0.3 .
1 171 GLY 3 17 13 10 76.9 1.2 >sigma
1 172 CYS 4 15 14 7 50.0 -0.5 .
1 173 SER 4 21 18 8 44.4 -0.8 .
1 174 PRO 5 25 21 10 47.6 -0.6 .
1 175 SER 4 23 18 11 61.1 0.2 .
1 176 PRO 5 15 11 8 72.7 0.9 .
1 177 ALA 3 25 28 19 67.9 0.6 .
1 178 PRO 5 19 28 14 50.0 -0.5 .
1 179 ASP 4 12 12 10 83.3 1.6 >sigma
1 180 VAL 5 38 37 23 62.2 0.3 .
1 181 SER 4 17 11 9 81.8 1.5 >sigma
1 182 SER 4 9 8 7 87.5 1.9 >sigma
1 183 CYS 4 23 24 14 58.3 0.0 .
1 184 GLY 3 14 16 11 68.8 0.7 .
1 185 PHE 7 16 24 13 54.2 -0.2 .
stop_
save_
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