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 |
|
|
442529 |
2kcu   |
16097 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kcu
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 166
_NOE_completeness_stats.Total_atom_count 2495
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 864
_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 36.8
_NOE_completeness_stats.Constraint_unexpanded_count 1139
_NOE_completeness_stats.Constraint_count 1139
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1474
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 44
_NOE_completeness_stats.Constraint_intraresidue_count 197
_NOE_completeness_stats.Constraint_surplus_count 88
_NOE_completeness_stats.Constraint_observed_count 810
_NOE_completeness_stats.Constraint_expected_count 1407
_NOE_completeness_stats.Constraint_matched_count 518
_NOE_completeness_stats.Constraint_unmatched_count 292
_NOE_completeness_stats.Constraint_exp_nonobs_count 889
_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 355 613 264 43.1 1.0 >sigma
medium-range 98 188 59 31.4 -0.6 .
long-range 357 606 195 32.2 -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 6 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 121 78 0 11 49 8 0 0 0 3 . 7 64.5 61.4
shell 2.50 3.00 214 110 0 1 16 27 12 3 2 7 . 42 51.4 55.1
shell 3.00 3.50 368 147 0 0 3 13 22 13 9 12 . 75 39.9 47.2
shell 3.50 4.00 698 183 0 0 0 10 27 14 8 19 . 105 26.2 36.8
shell 4.00 4.50 1239 166 0 0 0 0 5 17 15 20 . 109 13.4 25.9
shell 4.50 5.00 1676 74 0 0 0 0 0 0 1 8 . 65 4.4 17.5
shell 5.00 5.50 2232 34 0 0 0 0 0 0 0 5 . 29 1.5 12.1
shell 5.50 6.00 2763 13 0 0 0 0 0 0 0 0 . 13 0.5 8.6
shell 6.00 6.50 2919 4 0 0 0 0 0 0 0 0 . 4 0.1 6.6
shell 6.50 7.00 3094 1 0 0 0 0 0 0 0 0 . 1 0.0 5.3
shell 7.00 7.50 3342 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 7.50 8.00 3651 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.00 8.50 3984 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.50 9.00 4297 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
sums . . 30604 810 0 12 68 58 66 47 35 74 . 450 . .
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 -1.6 >sigma
1 2 ASP 4 6 8 2 25.0 -0.5 .
1 3 PHE 7 7 9 3 33.3 -0.1 .
1 4 GLU 5 2 10 2 20.0 -0.7 .
1 5 CYS 4 1 9 1 11.1 -1.1 >sigma
1 6 GLN 7 4 7 3 42.9 0.3 .
1 7 PHE 7 15 14 10 71.4 1.6 >sigma
1 8 VAL 5 8 7 4 57.1 1.0 .
1 9 CYS 4 12 15 8 53.3 0.8 .
1 10 GLU 5 12 10 8 80.0 2.0 >sigma
1 11 LEU 7 27 32 15 46.9 0.5 .
1 12 LYS 7 20 13 10 76.9 1.9 >sigma
1 13 GLU 5 13 14 8 57.1 1.0 .
1 14 LEU 7 25 18 12 66.7 1.4 >sigma
1 15 ALA 3 6 8 3 37.5 0.1 .
1 16 PRO 5 5 15 1 6.7 -1.3 >sigma
1 17 VAL 5 15 18 9 50.0 0.6 .
1 18 PRO 5 15 16 11 68.8 1.5 >sigma
1 19 ALA 3 13 24 11 45.8 0.5 .
1 20 LEU 7 32 40 15 37.5 0.1 .
1 21 LEU 7 8 32 6 18.8 -0.8 .
1 22 ILE 6 15 27 11 40.7 0.2 .
1 23 ARG 7 8 10 4 40.0 0.2 .
1 24 THR 4 16 18 8 44.4 0.4 .
1 25 GLN 7 13 17 8 47.1 0.5 .
1 26 THR 4 17 25 11 44.0 0.4 .
1 27 ALA 3 8 11 6 54.5 0.8 .
1 28 MET 6 3 8 2 25.0 -0.5 .
1 29 SER 4 3 8 2 25.0 -0.5 .
1 30 GLU 5 8 13 5 38.5 0.1 .
1 31 LEU 7 17 24 13 54.2 0.8 .
1 32 GLY 3 4 12 4 33.3 -0.1 .
1 33 SER 4 7 12 5 41.7 0.3 .
1 34 LEU 7 15 25 12 48.0 0.5 .
1 35 PHE 7 19 31 14 45.2 0.4 .
1 36 GLU 5 12 14 10 71.4 1.6 >sigma
1 37 ALA 3 7 14 6 42.9 0.3 .
1 38 GLY 3 2 12 2 16.7 -0.9 .
1 39 TYR 6 10 13 6 46.2 0.5 .
1 40 HIS 6 7 13 7 53.8 0.8 .
1 41 ASP 4 3 9 3 33.3 -0.1 .
1 42 ILE 6 6 27 3 11.1 -1.1 >sigma
1 43 LEU 7 0 14 0 0.0 -1.6 >sigma
1 44 GLN 7 2 12 2 16.7 -0.9 .
1 45 LEU 7 22 28 10 35.7 -0.0 .
1 46 LEU 7 29 31 17 54.8 0.9 .
1 47 ALA 3 9 15 6 40.0 0.2 .
1 48 GLY 3 2 11 2 18.2 -0.8 .
1 49 GLN 7 20 17 7 41.2 0.2 .
1 50 GLY 3 2 10 2 20.0 -0.7 .
1 51 LYS 7 17 20 11 55.0 0.9 .
1 52 SER 4 9 9 5 55.6 0.9 .
1 53 PRO 5 16 19 8 42.1 0.3 .
1 54 SER 4 8 11 4 36.4 0.0 .
1 55 GLY 3 4 12 4 33.3 -0.1 .
1 56 PRO 5 0 14 0 0.0 -1.6 >sigma
1 57 PRO 5 1 18 1 5.6 -1.4 >sigma
1 58 PHE 7 14 35 9 25.7 -0.5 .
1 59 ALA 3 8 19 7 36.8 0.0 .
1 60 ARG 7 6 24 4 16.7 -0.9 .
1 61 TYR 6 16 32 9 28.1 -0.4 .
1 62 PHE 7 1 23 1 4.3 -1.4 >sigma
1 63 GLY 3 0 9 0 0.0 -1.6 >sigma
1 64 MET 6 1 8 0 0.0 -1.6 >sigma
1 65 SER 4 0 8 0 0.0 -1.6 >sigma
1 66 ALA 3 0 7 0 0.0 -1.6 >sigma
1 67 GLY 3 1 6 1 16.7 -0.9 .
1 68 THR 4 7 11 6 54.5 0.8 .
1 69 PHE 7 14 21 11 52.4 0.8 .
1 70 GLU 5 11 24 7 29.2 -0.3 .
1 71 VAL 5 23 41 14 34.1 -0.1 .
1 72 GLU 5 5 29 4 13.8 -1.0 >sigma
1 73 PHE 7 2 21 0 0.0 -1.6 >sigma
1 74 GLY 3 0 19 0 0.0 -1.6 >sigma
1 75 PHE 7 11 31 3 9.7 -1.2 >sigma
1 76 PRO 5 11 36 10 27.8 -0.4 .
1 77 VAL 5 32 48 25 52.1 0.7 .
1 78 GLU 5 10 11 9 81.8 2.1 >sigma
1 79 GLY 3 7 15 6 40.0 0.2 .
1 80 GLY 3 1 7 1 14.3 -1.0 .
1 81 VAL 5 32 44 20 45.5 0.4 .
1 82 GLU 5 19 11 9 81.8 2.1 >sigma
1 83 GLY 3 22 17 11 64.7 1.3 >sigma
1 84 SER 4 14 13 8 61.5 1.2 >sigma
1 85 GLY 3 1 6 1 16.7 -0.9 .
1 86 ARG 7 3 12 3 25.0 -0.5 .
1 87 VAL 5 19 41 13 31.7 -0.2 .
1 88 VAL 5 15 21 11 52.4 0.8 .
1 89 THR 4 16 18 11 61.1 1.1 >sigma
1 90 GLY 3 7 8 6 75.0 1.8 >sigma
1 91 LEU 7 18 16 7 43.8 0.4 .
1 92 THR 4 9 14 4 28.6 -0.3 .
1 93 PRO 5 4 7 3 42.9 0.3 .
1 94 SER 4 10 13 7 53.8 0.8 .
1 95 GLY 3 8 7 7 100.0 2.9 >sigma
1 96 LYS 7 15 21 7 33.3 -0.1 .
1 97 ALA 3 21 18 11 61.1 1.1 >sigma
1 98 ALA 3 18 21 12 57.1 1.0 .
1 99 SER 4 7 17 5 29.4 -0.3 .
1 100 SER 4 15 24 10 41.7 0.3 .
1 101 LEU 7 8 19 4 21.1 -0.7 .
1 102 TYR 6 18 25 10 40.0 0.2 .
1 103 ILE 6 9 14 6 42.9 0.3 .
1 104 GLY 3 3 7 2 28.6 -0.3 .
1 105 PRO 5 0 5 0 0.0 -1.6 >sigma
1 106 TYR 6 2 12 0 0.0 -1.6 >sigma
1 107 GLY 3 0 8 0 0.0 -1.6 >sigma
1 108 GLU 5 3 10 0 0.0 -1.6 >sigma
1 109 ILE 6 25 28 13 46.4 0.5 .
1 110 GLU 5 10 16 10 62.5 1.2 >sigma
1 111 ALA 3 8 20 8 40.0 0.2 .
1 112 VAL 5 27 38 19 50.0 0.6 .
1 113 TYR 6 17 31 13 41.9 0.3 .
1 114 ASP 4 7 16 7 43.8 0.4 .
1 115 ALA 3 10 17 9 52.9 0.8 .
1 116 LEU 7 20 42 13 31.0 -0.2 .
1 117 MET 6 5 16 2 12.5 -1.1 >sigma
1 118 LYS 7 10 16 8 50.0 0.6 .
1 119 TRP 10 27 33 20 60.6 1.1 >sigma
1 120 VAL 5 22 34 15 44.1 0.4 .
1 121 ASP 4 10 15 9 60.0 1.1 >sigma
1 122 ASP 4 7 12 7 58.3 1.0 >sigma
1 123 ASN 6 7 13 5 38.5 0.1 .
1 124 GLY 3 2 10 2 20.0 -0.7 .
1 125 PHE 7 19 17 10 58.8 1.0 >sigma
1 126 ASP 4 8 8 7 87.5 2.4 >sigma
1 127 LEU 7 11 6 6 100.0 2.9 >sigma
1 128 SER 4 6 5 3 60.0 1.1 >sigma
1 129 GLY 3 4 7 3 42.9 0.3 .
1 130 GLU 5 1 13 1 7.7 -1.3 >sigma
1 131 ALA 3 11 21 8 38.1 0.1 .
1 132 TYR 6 12 24 9 37.5 0.1 .
1 133 GLU 5 8 27 5 18.5 -0.8 .
1 134 ILE 6 13 34 9 26.5 -0.4 .
1 135 TYR 6 9 20 6 30.0 -0.3 .
1 136 LEU 7 5 17 4 23.5 -0.6 .
1 137 ASP 4 9 11 7 63.6 1.3 >sigma
1 138 ASN 6 3 7 2 28.6 -0.3 .
1 139 PRO 5 5 19 4 21.1 -0.7 .
1 140 ALA 3 7 9 4 44.4 0.4 .
1 141 GLU 5 6 10 4 40.0 0.2 .
1 142 THR 4 17 19 11 57.9 1.0 >sigma
1 143 ALA 3 9 14 6 42.9 0.3 .
1 144 PRO 5 6 10 3 30.0 -0.3 .
1 145 ASP 4 7 9 3 33.3 -0.1 .
1 146 GLN 7 9 13 6 46.2 0.5 .
1 147 LEU 7 20 23 10 43.5 0.3 .
1 148 ARG 7 8 16 6 37.5 0.1 .
1 149 THR 4 14 25 8 32.0 -0.2 .
1 150 ARG 7 7 19 4 21.1 -0.7 .
1 151 VAL 5 16 44 9 20.5 -0.7 .
1 152 SER 4 10 17 6 35.3 -0.0 .
1 153 LEU 7 14 30 9 30.0 -0.3 .
1 154 MET 6 8 12 3 25.0 -0.5 .
1 155 LEU 7 24 28 10 35.7 -0.0 .
1 156 HIS 6 6 8 4 50.0 0.6 .
1 157 GLU 5 3 9 3 33.3 -0.1 .
1 158 SER 4 1 9 1 11.1 -1.1 >sigma
1 159 LEU 7 3 8 1 12.5 -1.1 >sigma
1 160 GLU 5 2 8 2 25.0 -0.5 .
1 161 HIS 6 1 8 1 12.5 -1.1 >sigma
1 162 HIS 6 0 8 0 0.0 -1.6 >sigma
1 163 HIS 6 0 8 0 0.0 -1.6 >sigma
1 164 HIS 6 0 7 0 0.0 -1.6 >sigma
1 165 HIS 6 0 6 0 0.0 -1.6 >sigma
1 166 HIS 6 0 3 0 0.0 -1.6 >sigma
stop_
save_
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