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 |
|
|
635441 |
6drf   |
27305 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6drf
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 143
_NOE_completeness_stats.Total_atom_count 2310
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 812
_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 22.9
_NOE_completeness_stats.Constraint_unexpanded_count 1087
_NOE_completeness_stats.Constraint_count 1087
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1571
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 144
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 18
_NOE_completeness_stats.Constraint_observed_count 925
_NOE_completeness_stats.Constraint_expected_count 1563
_NOE_completeness_stats.Constraint_matched_count 358
_NOE_completeness_stats.Constraint_unmatched_count 567
_NOE_completeness_stats.Constraint_exp_nonobs_count 1205
_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 349 683 215 31.5 1.0 .
medium-range 366 509 74 14.5 -0.7 .
long-range 210 371 69 18.6 -0.3 .
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 3 1 0 0 0 0 0 1 0 0 . 0 33.3 33.3
shell 2.00 2.50 94 50 4 13 21 6 2 1 2 1 . 0 53.2 52.6
shell 2.50 3.00 273 86 0 13 33 15 10 6 5 1 . 3 31.5 37.0
shell 3.00 3.50 445 114 0 0 37 22 13 12 11 9 . 10 25.6 30.8
shell 3.50 4.00 748 107 0 0 9 26 34 15 11 7 . 5 14.3 22.9
shell 4.00 4.50 1008 117 0 0 0 8 43 23 16 14 . 13 11.6 18.5
shell 4.50 5.00 1574 121 0 0 0 0 16 27 31 18 . 29 7.7 14.4
shell 5.00 5.50 2171 112 0 0 0 0 1 7 34 24 . 46 5.2 11.2
shell 5.50 6.00 2628 90 0 0 0 0 0 1 3 35 . 51 3.4 8.9
shell 6.00 6.50 2684 49 0 0 0 0 0 1 0 8 . 40 1.8 7.3
shell 6.50 7.00 2837 35 0 0 0 0 0 0 0 0 . 35 1.2 6.1
shell 7.00 7.50 2819 19 0 0 0 0 0 0 0 0 . 19 0.7 5.2
shell 7.50 8.00 3372 6 0 0 0 0 0 0 0 0 . 6 0.2 4.4
shell 8.00 8.50 3425 10 0 0 0 0 0 0 0 0 . 10 0.3 3.8
shell 8.50 9.00 3606 8 0 0 0 0 0 0 0 0 . 8 0.2 3.3
sums . . 27687 925 4 26 100 77 119 94 113 117 . 275 . .
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 ALA 3 0 2 0 0.0 -1.3 >sigma
1 2 ARG 7 4 12 2 16.7 -0.4 .
1 3 SER 4 7 14 2 14.3 -0.5 .
1 4 PRO 5 2 22 1 4.5 -1.0 >sigma
1 5 ALA 3 16 23 5 21.7 -0.1 .
1 6 GLU 5 15 22 4 18.2 -0.3 .
1 7 MET 6 5 24 2 8.3 -0.8 .
1 8 VAL 5 11 34 3 8.8 -0.8 .
1 9 LEU 7 17 44 5 11.4 -0.7 .
1 10 GLU 5 10 18 4 22.2 -0.1 .
1 11 THR 4 16 24 9 37.5 0.7 .
1 12 LEU 7 22 55 5 9.1 -0.8 .
1 13 MET 6 30 36 6 16.7 -0.4 .
1 14 MET 6 22 22 4 18.2 -0.3 .
1 15 GLU 5 13 25 3 12.0 -0.6 .
1 16 LEU 7 54 46 14 30.4 0.3 .
1 17 THR 4 20 25 6 24.0 -0.0 .
1 18 GLY 3 8 15 3 20.0 -0.2 .
1 19 GLN 7 26 42 12 28.6 0.2 .
1 20 MET 6 49 46 17 37.0 0.7 .
1 21 ARG 7 7 24 4 16.7 -0.4 .
1 22 GLU 5 14 22 4 18.2 -0.3 .
1 23 ALA 3 23 39 14 35.9 0.6 .
1 24 GLU 5 4 20 1 5.0 -1.0 >sigma
1 25 ARG 7 0 18 0 0.0 -1.3 >sigma
1 26 GLN 7 3 29 1 3.4 -1.1 >sigma
1 27 GLN 7 2 24 2 8.3 -0.8 .
1 28 ARG 7 3 18 2 11.1 -0.7 .
1 29 GLU 5 3 19 3 15.8 -0.4 .
1 30 ARG 7 7 18 3 16.7 -0.4 .
1 31 SER 4 7 16 4 25.0 0.0 .
1 32 ASN 6 14 17 5 29.4 0.3 .
1 33 ALA 3 11 17 8 47.1 1.2 >sigma
1 34 VAL 5 14 14 10 71.4 2.5 >sigma
1 35 ARG 7 9 14 6 42.9 1.0 .
1 36 LYS 7 0 8 0 0.0 -1.3 >sigma
1 37 VAL 5 2 9 0 0.0 -1.3 >sigma
1 38 CYS 4 0 10 0 0.0 -1.3 >sigma
1 39 THR 4 1 8 0 0.0 -1.3 >sigma
1 40 GLY 3 0 7 0 0.0 -1.3 >sigma
1 41 VAL 5 12 8 5 62.5 2.0 >sigma
1 42 ASP 4 7 9 6 66.7 2.2 >sigma
1 43 TYR 6 12 15 5 33.3 0.5 .
1 44 SER 4 3 10 3 30.0 0.3 .
1 45 TRP 10 16 15 7 46.7 1.2 >sigma
1 46 LEU 7 12 16 6 37.5 0.7 .
1 47 ALA 3 5 7 3 42.9 1.0 .
1 48 SER 4 6 7 3 42.9 1.0 .
1 49 THR 4 3 8 2 25.0 0.0 .
1 50 PRO 5 2 9 2 22.2 -0.1 .
1 51 ASP 4 4 8 4 50.0 1.3 >sigma
1 52 SER 4 7 6 4 66.7 2.2 >sigma
1 53 THR 4 8 6 5 83.3 3.1 >sigma
1 54 TYR 6 21 20 11 55.0 1.6 >sigma
1 55 ASP 4 15 6 5 83.3 3.1 >sigma
1 56 LEU 7 26 33 8 24.2 -0.0 .
1 57 SER 4 12 18 4 22.2 -0.1 .
1 58 PRO 5 3 15 2 13.3 -0.6 .
1 59 ILE 6 16 31 9 29.0 0.2 .
1 60 GLU 5 11 35 6 17.1 -0.4 .
1 61 ARG 7 20 41 9 22.0 -0.1 .
1 62 LEU 7 13 24 6 25.0 0.0 .
1 63 GLN 7 13 29 8 27.6 0.2 .
1 64 LEU 7 24 52 6 11.5 -0.7 .
1 65 GLU 5 19 34 8 23.5 -0.0 .
1 66 ASP 4 19 21 9 42.9 1.0 .
1 67 VAL 5 29 46 10 21.7 -0.1 .
1 68 CYS 4 24 33 6 18.2 -0.3 .
1 69 VAL 5 21 25 11 44.0 1.0 >sigma
1 70 LYS 7 6 13 3 23.1 -0.1 .
1 71 ILE 6 51 48 19 39.6 0.8 .
1 72 HIS 6 12 26 3 11.5 -0.7 .
1 73 PRO 5 0 20 0 0.0 -1.3 >sigma
1 74 SER 4 1 13 1 7.7 -0.9 .
1 75 TYR 6 28 26 7 26.9 0.1 .
1 76 CYS 4 25 23 10 43.5 1.0 >sigma
1 77 GLY 3 10 11 3 27.3 0.2 .
1 78 PRO 5 0 20 0 0.0 -1.3 >sigma
1 79 ALA 3 22 23 6 26.1 0.1 .
1 80 ILE 6 20 40 7 17.5 -0.4 .
1 81 LEU 7 7 19 2 10.5 -0.7 .
1 82 ARG 7 4 18 0 0.0 -1.3 >sigma
1 83 PHE 7 23 64 3 4.7 -1.0 >sigma
1 84 ARG 7 8 34 4 11.8 -0.7 .
1 85 GLN 7 1 17 0 0.0 -1.3 >sigma
1 86 LEU 7 19 32 2 6.3 -0.9 .
1 87 LEU 7 59 52 17 32.7 0.4 .
1 88 ALA 3 26 19 9 47.4 1.2 >sigma
1 89 GLU 5 23 18 9 50.0 1.3 >sigma
1 90 GLN 7 19 24 7 29.2 0.3 .
1 91 GLU 5 10 13 3 23.1 -0.1 .
1 92 PRO 5 4 34 2 5.9 -1.0 .
1 93 GLU 5 19 31 8 25.8 0.1 .
1 94 VAL 5 43 50 22 44.0 1.0 >sigma
1 95 GLN 7 20 25 9 36.0 0.6 .
1 96 GLU 5 15 32 7 21.9 -0.1 .
1 97 VAL 5 40 55 21 38.2 0.7 .
1 98 SER 4 23 18 8 44.4 1.1 >sigma
1 99 GLN 7 25 22 9 40.9 0.9 .
1 100 LEU 7 29 53 9 17.0 -0.4 .
1 101 PHE 7 73 66 22 33.3 0.5 .
1 102 ARG 7 17 28 7 25.0 0.0 .
1 103 SER 4 16 19 6 31.6 0.4 .
1 104 VAL 5 22 35 8 22.9 -0.1 .
1 105 LEU 7 55 55 23 41.8 0.9 .
1 106 GLN 7 21 30 6 20.0 -0.2 .
1 107 GLU 5 16 17 5 29.4 0.3 .
1 108 VAL 5 19 36 8 22.2 -0.1 .
1 109 LEU 7 20 39 4 10.3 -0.7 .
1 110 GLU 5 0 16 0 0.0 -1.3 >sigma
1 111 ARG 7 4 18 0 0.0 -1.3 >sigma
1 112 MET 6 25 38 8 21.1 -0.2 .
1 113 LYS 7 2 23 2 8.7 -0.8 .
1 114 GLN 7 1 17 0 0.0 -1.3 >sigma
1 115 GLU 5 0 19 0 0.0 -1.3 >sigma
1 116 GLU 5 2 20 0 0.0 -1.3 >sigma
1 117 GLU 5 1 21 1 4.8 -1.0 >sigma
1 118 ALA 3 8 18 3 16.7 -0.4 .
1 119 HIS 6 5 16 2 12.5 -0.6 .
1 120 LYS 7 0 15 0 0.0 -1.3 >sigma
1 121 LEU 7 10 12 1 8.3 -0.8 .
1 122 THR 4 6 11 2 18.2 -0.3 .
1 123 ARG 7 5 10 1 10.0 -0.8 .
1 124 GLN 7 6 8 0 0.0 -1.3 >sigma
1 125 TRP 10 5 9 0 0.0 -1.3 >sigma
1 126 SER 4 2 8 2 25.0 0.0 .
1 127 LEU 7 4 9 3 33.3 0.5 .
1 128 ARG 7 2 11 2 18.2 -0.3 .
1 129 PRO 5 2 9 2 22.2 -0.1 .
1 130 ARG 7 1 8 1 12.5 -0.6 .
1 131 GLY 3 0 8 0 0.0 -1.3 >sigma
1 132 SER 4 0 7 0 0.0 -1.3 >sigma
1 133 LEU 7 6 8 4 50.0 1.3 >sigma
1 134 ALA 3 4 7 4 57.1 1.7 >sigma
1 135 THR 4 1 8 1 12.5 -0.6 .
1 136 PHE 7 8 11 3 27.3 0.2 .
1 137 GLU 5 7 9 4 44.4 1.1 >sigma
1 138 THR 4 8 10 5 50.0 1.3 >sigma
1 139 GLU 5 6 8 5 62.5 2.0 >sigma
1 140 ALA 3 4 6 4 66.7 2.2 >sigma
1 141 GLU 5 3 7 3 42.9 1.0 .
1 142 ILE 6 4 9 4 44.4 1.1 >sigma
1 143 ASP 4 3 5 3 60.0 1.9 >sigma
stop_
save_
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