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 |
|
|
588383 |
2mk4   |
19751 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mk4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 133
_NOE_completeness_stats.Total_atom_count 1944
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 687
_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 45.1
_NOE_completeness_stats.Constraint_unexpanded_count 1284
_NOE_completeness_stats.Constraint_count 1284
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1273
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 217
_NOE_completeness_stats.Constraint_surplus_count 62
_NOE_completeness_stats.Constraint_observed_count 1005
_NOE_completeness_stats.Constraint_expected_count 1220
_NOE_completeness_stats.Constraint_matched_count 550
_NOE_completeness_stats.Constraint_unmatched_count 455
_NOE_completeness_stats.Constraint_exp_nonobs_count 670
_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 342 538 205 38.1 -1.0 >sigma
medium-range 245 204 105 51.5 0.6 .
long-range 418 478 240 50.2 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 16 11 0 3 5 1 1 1 0 0 . 0 68.8 68.8
shell 2.00 2.50 201 125 19 38 22 29 10 6 1 0 . 0 62.2 62.7
shell 2.50 3.00 170 112 0 25 35 21 23 7 1 0 . 0 65.9 64.1
shell 3.00 3.50 311 147 0 6 30 50 30 21 7 3 . 0 47.3 56.6
shell 3.50 4.00 522 155 0 0 1 31 64 41 14 4 . 0 29.7 45.1
shell 4.00 4.50 845 172 0 0 0 2 58 82 23 7 . 0 20.4 35.0
shell 4.50 5.00 1196 166 0 0 0 0 5 73 74 14 . 0 13.9 27.2
shell 5.00 5.50 1377 102 0 0 0 0 0 6 61 35 . 0 7.4 21.3
shell 5.50 6.00 1487 14 0 0 0 0 0 0 8 6 . 0 0.9 16.4
shell 6.00 6.50 1690 1 0 0 0 0 0 0 0 1 . 0 0.1 12.9
shell 6.50 7.00 1737 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5
shell 7.00 7.50 1801 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
shell 7.50 8.00 1910 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 8.00 8.50 1917 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 8.50 9.00 1986 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
sums . . 17166 1005 19 72 93 134 191 237 189 70 . 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 4 GLN 7 0 5 0 0.0 -1.4 >sigma
1 5 GLU 5 0 9 0 0.0 -1.4 >sigma
1 6 SER 4 1 7 1 14.3 -0.8 .
1 7 VAL 5 2 8 2 25.0 -0.4 .
1 8 THR 4 1 9 1 11.1 -1.0 .
1 9 MET 6 0 8 0 0.0 -1.4 >sigma
1 10 ASP 4 1 8 1 12.5 -0.9 .
1 11 GLY 3 1 7 1 14.3 -0.8 .
1 12 LYS 7 1 7 0 0.0 -1.4 >sigma
1 13 GLN 7 1 8 0 0.0 -1.4 >sigma
1 14 TYR 6 0 8 0 0.0 -1.4 >sigma
1 15 SER 4 0 7 0 0.0 -1.4 >sigma
1 16 THR 4 1 6 1 16.7 -0.7 .
1 17 ILE 6 1 7 1 14.3 -0.8 .
1 18 GLU 5 0 8 0 0.0 -1.4 >sigma
1 19 VAL 5 0 11 0 0.0 -1.4 >sigma
1 20 ASN 6 0 8 0 0.0 -1.4 >sigma
1 21 GLY 3 0 6 0 0.0 -1.4 >sigma
1 22 GLN 7 0 7 0 0.0 -1.4 >sigma
1 23 THR 4 0 7 0 0.0 -1.4 >sigma
1 24 TYR 6 0 7 0 0.0 -1.4 >sigma
1 25 LEU 7 0 12 0 0.0 -1.4 >sigma
1 26 ILE 6 0 10 0 0.0 -1.4 >sigma
1 27 PRO 5 0 11 0 0.0 -1.4 >sigma
1 28 ASP 4 0 5 0 0.0 -1.4 >sigma
1 29 ASN 6 0 5 0 0.0 -1.4 >sigma
1 30 GLY 3 1 6 1 16.7 -0.7 .
1 31 SER 4 1 5 1 20.0 -0.6 .
1 32 LYS 7 1 6 1 16.7 -0.7 .
1 33 LYS 7 2 8 1 12.5 -0.9 .
1 34 ARG 7 1 9 1 11.1 -1.0 .
1 35 VAL 5 2 11 1 9.1 -1.0 >sigma
1 36 ALA 3 4 11 2 18.2 -0.7 .
1 37 ARG 7 7 8 3 37.5 0.1 .
1 38 SER 4 5 5 2 40.0 0.2 .
1 39 LEU 7 2 4 1 25.0 -0.4 .
1 40 ASP 4 0 5 0 0.0 -1.4 >sigma
1 41 SER 4 0 5 0 0.0 -1.4 >sigma
1 42 LYS 7 6 13 3 23.1 -0.5 .
1 43 VAL 5 4 9 1 11.1 -1.0 .
1 44 PRO 5 2 14 2 14.3 -0.8 .
1 45 GLN 7 0 6 0 0.0 -1.4 >sigma
1 46 GLN 7 1 8 0 0.0 -1.4 >sigma
1 47 THR 4 3 7 2 28.6 -0.3 .
1 48 LEU 7 3 8 3 37.5 0.1 .
1 49 ARG 7 4 10 4 40.0 0.2 .
1 50 ARG 7 3 10 3 30.0 -0.2 .
1 51 GLY 3 1 8 1 12.5 -0.9 .
1 52 ASP 4 2 5 2 40.0 0.2 .
1 53 VAL 5 3 6 3 50.0 0.6 .
1 54 LEU 7 2 9 2 22.2 -0.5 .
1 55 MET 6 0 8 0 0.0 -1.4 >sigma
1 56 GLN 7 0 7 0 0.0 -1.4 >sigma
1 57 GLY 3 0 8 0 0.0 -1.4 >sigma
1 58 ALA 3 1 8 1 12.5 -0.9 .
1 59 ALA 3 2 8 2 25.0 -0.4 .
1 60 SER 4 2 7 2 28.6 -0.3 .
1 61 PRO 5 4 8 3 37.5 0.1 .
1 62 GLU 5 16 11 7 63.6 1.1 >sigma
1 63 LEU 7 17 12 9 75.0 1.6 >sigma
1 64 THR 4 17 11 6 54.5 0.8 .
1 65 VAL 5 21 22 7 31.8 -0.1 .
1 66 SER 4 13 20 5 25.0 -0.4 .
1 67 GLY 3 28 20 15 75.0 1.6 >sigma
1 68 THR 4 42 39 24 61.5 1.1 >sigma
1 69 LEU 7 52 71 28 39.4 0.2 .
1 70 LEU 7 67 65 35 53.8 0.7 .
1 71 VAL 5 47 51 25 49.0 0.6 .
1 72 GLU 5 24 25 14 56.0 0.8 .
1 73 ALA 3 20 18 11 61.1 1.0 >sigma
1 74 ASP 4 15 10 8 80.0 1.8 >sigma
1 75 ASP 4 19 14 8 57.1 0.9 .
1 76 ALA 3 18 14 9 64.3 1.2 >sigma
1 77 SER 4 25 18 12 66.7 1.3 >sigma
1 78 ALA 3 35 33 20 60.6 1.0 >sigma
1 79 LYS 7 31 31 17 54.8 0.8 .
1 80 ALA 3 33 25 13 52.0 0.7 .
1 81 LEU 7 41 50 23 46.0 0.4 .
1 82 ALA 3 40 37 26 70.3 1.4 >sigma
1 83 THR 4 23 16 10 62.5 1.1 >sigma
1 84 ARG 7 21 22 14 63.6 1.1 >sigma
1 85 HIS 6 28 35 20 57.1 0.9 .
1 86 GLY 3 10 15 8 53.3 0.7 .
1 87 LEU 7 57 71 39 54.9 0.8 .
1 88 ASN 6 31 25 19 76.0 1.6 >sigma
1 89 PHE 7 37 51 23 45.1 0.4 .
1 90 LYS 7 24 30 10 33.3 -0.1 .
1 91 GLN 7 11 23 7 30.4 -0.2 .
1 92 SER 4 20 23 11 47.8 0.5 .
1 93 SER 4 14 18 7 38.9 0.2 .
1 94 GLY 3 3 7 2 28.6 -0.3 .
1 95 GLY 3 12 11 6 54.5 0.8 .
1 96 ILE 6 40 45 20 44.4 0.4 .
1 97 ALA 3 29 32 15 46.9 0.5 .
1 98 LEU 7 38 51 21 41.2 0.2 .
1 99 LEU 7 65 76 38 50.0 0.6 .
1 100 GLU 5 39 31 23 74.2 1.6 >sigma
1 101 ALA 3 26 32 18 56.3 0.8 .
1 102 LYS 7 7 13 4 30.8 -0.2 .
1 103 PRO 5 0 14 0 0.0 -1.4 >sigma
1 104 GLY 3 5 10 3 30.0 -0.2 .
1 105 THR 4 28 20 13 65.0 1.2 >sigma
1 106 ASP 4 16 15 8 53.3 0.7 .
1 107 LEU 7 58 72 35 48.6 0.5 .
1 108 ASN 6 33 28 15 53.6 0.7 .
1 109 ALA 3 23 18 12 66.7 1.3 >sigma
1 110 ILE 6 69 55 34 61.8 1.1 >sigma
1 111 ALA 3 35 39 27 69.2 1.4 >sigma
1 112 THR 4 19 19 11 57.9 0.9 .
1 113 LYS 7 31 25 12 48.0 0.5 .
1 114 LEU 7 59 57 28 49.1 0.6 .
1 115 LYS 7 34 41 18 43.9 0.4 .
1 116 SER 4 8 16 4 25.0 -0.4 .
1 117 GLU 5 17 15 9 60.0 1.0 .
1 118 GLY 3 14 11 8 72.7 1.5 >sigma
1 119 VAL 5 30 35 18 51.4 0.7 .
1 120 ASN 6 16 11 5 45.5 0.4 .
1 121 VAL 5 62 53 29 54.7 0.8 .
1 122 GLN 7 39 26 18 69.2 1.4 >sigma
1 123 ILE 6 40 38 16 42.1 0.3 .
1 124 GLU 5 30 32 21 65.6 1.2 >sigma
1 125 LEU 7 28 33 15 45.5 0.4 .
1 126 SER 4 16 11 8 72.7 1.5 >sigma
1 127 GLY 3 12 11 7 63.6 1.1 >sigma
1 128 ALA 3 14 16 9 56.3 0.8 .
1 129 GLU 5 8 10 5 50.0 0.6 .
1 130 GLN 7 6 8 3 37.5 0.1 .
1 131 GLN 7 8 10 5 50.0 0.6 .
1 132 PRO 5 11 11 7 63.6 1.1 >sigma
1 133 LYS 7 6 5 4 80.0 1.8 >sigma
stop_
save_
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