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 |
|
|
627361 |
6ckv   |
30423 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6ckv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2435
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 851
_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 36.4
_NOE_completeness_stats.Constraint_unexpanded_count 1961
_NOE_completeness_stats.Constraint_count 1961
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2553
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 195
_NOE_completeness_stats.Constraint_intraresidue_count 547
_NOE_completeness_stats.Constraint_surplus_count 86
_NOE_completeness_stats.Constraint_observed_count 1133
_NOE_completeness_stats.Constraint_expected_count 2469
_NOE_completeness_stats.Constraint_matched_count 899
_NOE_completeness_stats.Constraint_unmatched_count 234
_NOE_completeness_stats.Constraint_exp_nonobs_count 1570
_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 465 842 387 46.0 1.0 >sigma
medium-range 308 763 231 30.3 -0.6 .
long-range 360 864 281 32.5 -0.4 .
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 22 13 0 0 5 5 2 1 0 0 . 0 59.1 59.1
shell 2.00 2.50 234 147 0 1 62 57 18 9 0 0 . 0 62.8 62.5
shell 2.50 3.00 459 265 0 2 113 96 39 12 3 0 . 0 57.7 59.4
shell 3.00 3.50 658 241 0 1 47 108 69 13 3 0 . 0 36.6 48.5
shell 3.50 4.00 1096 233 0 0 8 93 85 40 7 0 . 0 21.3 36.4
shell 4.00 4.50 1540 140 0 0 0 11 68 46 15 0 . 0 9.1 25.9
shell 4.50 5.00 2291 73 0 0 0 2 21 39 11 0 . 0 3.2 17.7
shell 5.00 5.50 2553 20 0 0 0 0 3 7 10 0 . 0 0.8 12.8
shell 5.50 6.00 3126 1 0 0 0 0 0 0 1 0 . 0 0.0 9.5
shell 6.00 6.50 3277 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 6.50 7.00 3653 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
shell 7.00 7.50 3874 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 7.50 8.00 4384 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.00 8.50 4692 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.50 9.00 5112 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 36971 1133 0 4 235 372 305 167 50 0 . 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 3 PRO 5 4 8 3 37.5 -0.1 .
1 4 THR 4 6 12 6 50.0 0.9 .
1 5 ASP 4 14 19 8 42.1 0.3 .
1 6 LYS 7 14 23 11 47.8 0.7 .
1 7 GLU 5 7 18 6 33.3 -0.4 .
1 8 LEU 7 21 51 18 35.3 -0.3 .
1 9 VAL 5 16 45 15 33.3 -0.4 .
1 10 ALA 3 11 20 10 50.0 0.9 .
1 11 GLN 7 22 53 17 32.1 -0.5 .
1 12 ALA 3 21 29 16 55.2 1.3 >sigma
1 13 LYS 7 10 29 8 27.6 -0.9 .
1 14 ALA 3 10 25 8 32.0 -0.5 .
1 15 LEU 7 32 62 27 43.5 0.4 .
1 16 GLY 3 13 22 10 45.5 0.5 .
1 17 ARG 7 12 26 10 38.5 -0.0 .
1 18 GLU 5 7 23 6 26.1 -1.0 .
1 19 TYR 6 33 46 27 58.7 1.5 >sigma
1 20 VAL 5 29 54 25 46.3 0.6 .
1 21 HIS 6 17 26 14 53.8 1.2 >sigma
1 22 ALA 3 11 18 8 44.4 0.4 .
1 23 ARG 7 8 60 7 11.7 -2.1 >sigma
1 24 LEU 7 25 70 21 30.0 -0.7 .
1 25 LEU 7 20 30 17 56.7 1.4 >sigma
1 26 ARG 7 4 27 4 14.8 -1.8 >sigma
1 27 ALA 3 5 21 5 23.8 -1.1 >sigma
1 28 GLY 3 4 10 3 30.0 -0.7 .
1 29 LEU 7 16 39 13 33.3 -0.4 .
1 30 SER 4 8 7 6 85.7 3.6 >sigma
1 31 TRP 10 27 46 20 43.5 0.4 .
1 32 SER 4 5 8 4 50.0 0.9 .
1 33 ALA 3 14 16 12 75.0 2.8 >sigma
1 34 PRO 5 9 11 7 63.6 1.9 >sigma
1 35 GLU 5 7 11 7 63.6 1.9 >sigma
1 36 ARG 7 6 12 6 50.0 0.9 .
1 37 ALA 3 4 10 4 40.0 0.1 .
1 38 ALA 3 6 9 4 44.4 0.4 .
1 39 PRO 5 7 8 5 62.5 1.8 >sigma
1 40 VAL 5 15 25 13 52.0 1.0 >sigma
1 41 PRO 5 10 28 10 35.7 -0.2 .
1 42 GLY 3 7 11 6 54.5 1.2 >sigma
1 43 ARG 7 10 35 8 22.9 -1.2 >sigma
1 44 LEU 7 31 67 25 37.3 -0.1 .
1 45 ALA 3 14 22 11 50.0 0.9 .
1 46 GLU 5 9 28 7 25.0 -1.1 >sigma
1 47 VAL 5 26 64 22 34.4 -0.3 .
1 48 ALA 3 11 36 11 30.6 -0.6 .
1 49 ALA 3 10 23 8 34.8 -0.3 .
1 50 VAL 5 17 46 16 34.8 -0.3 .
1 51 LEU 7 22 63 20 31.7 -0.5 .
1 52 LEU 7 26 31 18 58.1 1.5 >sigma
1 53 ARG 7 14 33 8 24.2 -1.1 >sigma
1 54 LEU 7 17 38 12 31.6 -0.5 .
1 55 GLY 3 9 20 6 30.0 -0.7 .
1 56 ASP 4 10 19 8 42.1 0.3 .
1 57 GLU 5 11 27 10 37.0 -0.1 .
1 58 LEU 7 12 29 11 37.9 -0.1 .
1 59 GLU 5 7 37 7 18.9 -1.5 >sigma
1 60 MET 6 12 29 10 34.5 -0.3 .
1 61 ILE 6 13 25 10 40.0 0.1 .
1 62 ARG 7 5 13 4 30.8 -0.6 .
1 63 PRO 5 7 31 3 9.7 -2.2 >sigma
1 64 SER 4 8 11 5 45.5 0.5 .
1 65 VAL 5 11 44 8 18.2 -1.6 >sigma
1 66 TYR 6 22 53 9 17.0 -1.7 >sigma
1 67 ARG 7 6 16 4 25.0 -1.1 >sigma
1 68 ASN 6 16 33 11 33.3 -0.4 .
1 69 VAL 5 18 51 15 29.4 -0.7 .
1 70 ALA 3 20 40 16 40.0 0.1 .
1 71 ARG 7 14 27 10 37.0 -0.1 .
1 72 GLN 7 12 36 9 25.0 -1.1 >sigma
1 73 LEU 7 12 38 7 18.4 -1.6 >sigma
1 74 HIS 6 7 10 5 50.0 0.9 .
1 75 ILE 6 30 65 24 36.9 -0.1 .
1 76 SER 4 8 18 6 33.3 -0.4 .
1 77 LEU 7 25 55 22 40.0 0.1 .
1 78 GLN 7 15 23 12 52.2 1.0 >sigma
1 79 SER 4 12 19 10 52.6 1.1 >sigma
1 80 GLU 5 10 24 9 37.5 -0.1 .
1 81 ARG 7 8 17 8 47.1 0.6 .
1 82 VAL 5 17 34 12 35.3 -0.3 .
1 83 VAL 5 22 56 20 35.7 -0.2 .
1 84 THR 4 9 34 8 23.5 -1.2 >sigma
1 85 ASP 4 10 18 9 50.0 0.9 .
1 86 ALA 3 15 22 9 40.9 0.2 .
1 87 PHE 7 32 56 19 33.9 -0.4 .
1 88 LEU 7 23 39 18 46.2 0.6 .
1 89 ALA 3 11 14 7 50.0 0.9 .
1 90 VAL 5 17 28 10 35.7 -0.2 .
1 91 ALA 3 25 30 17 56.7 1.4 >sigma
1 92 GLY 3 14 22 11 50.0 0.9 .
1 93 HIS 6 11 17 8 47.1 0.6 .
1 94 ILE 6 17 30 13 43.3 0.4 .
1 95 PHE 7 32 72 27 37.5 -0.1 .
1 96 SER 4 7 15 5 33.3 -0.4 .
1 97 ALA 3 6 9 4 44.4 0.4 .
1 98 GLY 3 6 11 5 45.5 0.5 .
1 99 ILE 6 23 50 21 42.0 0.3 .
1 100 THR 4 10 19 7 36.8 -0.1 .
1 101 TRP 10 34 56 28 50.0 0.9 .
1 102 GLY 3 8 11 6 54.5 1.2 >sigma
1 103 LYS 7 9 26 6 23.1 -1.2 >sigma
1 104 VAL 5 28 49 23 46.9 0.6 .
1 105 VAL 5 27 38 20 52.6 1.1 >sigma
1 106 SER 4 5 16 4 25.0 -1.1 >sigma
1 107 LEU 7 18 54 17 31.5 -0.6 .
1 108 TYR 6 29 51 24 47.1 0.6 .
1 109 ALA 3 9 25 8 32.0 -0.5 .
1 110 VAL 5 11 38 8 21.1 -1.4 >sigma
1 111 ALA 3 15 31 14 45.2 0.5 .
1 112 ALA 3 18 35 18 51.4 1.0 .
1 113 GLY 3 8 22 6 27.3 -0.9 .
1 114 LEU 7 20 51 18 35.3 -0.3 .
1 115 ALA 3 13 31 12 38.7 0.0 .
1 116 VAL 5 12 49 9 18.4 -1.6 >sigma
1 117 ASP 4 14 19 11 57.9 1.5 >sigma
1 118 ALA 3 19 38 15 39.5 0.1 .
1 119 VAL 5 17 51 14 27.5 -0.9 .
1 120 ARG 7 16 31 15 48.4 0.8 .
1 121 GLN 7 13 19 8 42.1 0.3 .
1 122 ALA 3 11 9 6 66.7 2.2 >sigma
1 123 GLN 7 11 32 9 28.1 -0.8 .
1 124 PRO 5 13 30 11 36.7 -0.2 .
1 125 ALA 3 9 21 8 38.1 -0.0 .
1 126 MET 6 18 53 15 28.3 -0.8 .
1 127 VAL 5 26 46 22 47.8 0.7 .
1 128 HIS 6 15 18 12 66.7 2.2 >sigma
1 129 ALA 3 15 24 11 45.8 0.6 .
1 130 LEU 7 20 57 17 29.8 -0.7 .
1 131 VAL 5 17 41 14 34.1 -0.4 .
1 132 ASP 4 9 16 6 37.5 -0.1 .
1 133 ALA 3 13 32 11 34.4 -0.3 .
1 134 LEU 7 25 50 19 38.0 -0.1 .
1 135 GLY 3 8 22 7 31.8 -0.5 .
1 136 GLU 5 8 21 5 23.8 -1.1 >sigma
1 137 PHE 7 25 62 19 30.6 -0.6 .
1 138 VAL 5 25 56 22 39.3 0.0 .
1 139 ARG 7 13 42 10 23.8 -1.1 >sigma
1 140 LYS 7 7 25 4 16.0 -1.8 >sigma
1 141 THR 4 15 29 13 44.8 0.5 .
1 142 LEU 7 25 66 21 31.8 -0.5 .
1 143 ALA 3 7 21 3 14.3 -1.9 >sigma
1 144 THR 4 10 18 8 44.4 0.4 .
1 145 TRP 10 32 67 25 37.3 -0.1 .
1 146 LEU 7 23 55 15 27.3 -0.9 .
1 147 ARG 7 7 24 6 25.0 -1.1 >sigma
1 148 ARG 7 13 30 11 36.7 -0.2 .
1 149 ARG 7 9 38 8 21.1 -1.4 >sigma
1 150 GLY 3 2 10 2 20.0 -1.4 >sigma
1 151 GLY 3 9 11 7 63.6 1.9 >sigma
1 152 TRP 10 41 74 32 43.2 0.4 .
1 153 THR 4 14 27 10 37.0 -0.1 .
1 154 ASP 4 10 27 8 29.6 -0.7 .
1 155 VAL 5 20 38 12 31.6 -0.5 .
1 156 LEU 7 17 44 13 29.5 -0.7 .
1 157 LYS 7 6 15 6 40.0 0.1 .
1 158 CYS 4 4 6 4 66.7 2.2 >sigma
stop_
save_
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