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 |
|
|
547048 |
2lu2   |
18506 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lu2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 138
_NOE_completeness_stats.Total_atom_count 1246
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 433
_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 48.1
_NOE_completeness_stats.Constraint_unexpanded_count 1876
_NOE_completeness_stats.Constraint_count 2820
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1619
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 632
_NOE_completeness_stats.Constraint_surplus_count 296
_NOE_completeness_stats.Constraint_observed_count 1892
_NOE_completeness_stats.Constraint_expected_count 1450
_NOE_completeness_stats.Constraint_matched_count 698
_NOE_completeness_stats.Constraint_unmatched_count 1194
_NOE_completeness_stats.Constraint_exp_nonobs_count 752
_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 491 360 215 59.7 0.9 .
medium-range 513 348 175 50.3 -0.0 .
long-range 888 742 308 41.5 -0.9 .
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 52 34 7 13 5 5 2 0 0 0 . 1 65.4 65.4
shell 2.00 2.50 193 137 8 38 45 25 13 4 4 0 . 0 71.0 69.8
shell 2.50 3.00 224 119 2 22 36 28 16 12 3 0 . 0 53.1 61.8
shell 3.00 3.50 419 195 0 8 49 51 28 38 14 0 . 7 46.5 54.6
shell 3.50 4.00 562 213 1 5 30 42 55 53 16 1 . 10 37.9 48.1
shell 4.00 4.50 926 291 0 4 7 34 68 90 48 0 . 40 31.4 41.6
shell 4.50 5.00 1189 262 0 0 2 19 53 81 56 1 . 50 22.0 35.1
shell 5.00 5.50 1333 195 0 0 1 14 41 42 36 0 . 61 14.6 29.5
shell 5.50 6.00 1572 166 0 0 0 8 20 44 33 0 . 61 10.6 24.9
shell 6.00 6.50 1742 117 0 0 0 3 10 16 25 0 . 63 6.7 21.1
shell 6.50 7.00 1922 68 0 0 0 1 3 12 12 0 . 40 3.5 17.7
shell 7.00 7.50 2127 36 0 0 0 0 1 5 6 0 . 24 1.7 14.9
shell 7.50 8.00 2170 22 0 0 0 0 1 0 5 0 . 16 1.0 12.9
shell 8.00 8.50 2359 22 0 0 0 0 0 1 2 0 . 19 0.9 11.2
shell 8.50 9.00 2430 10 0 0 0 0 0 0 0 0 . 10 0.4 9.8
sums . . 19220 1887 18 90 175 230 311 398 260 2 . 402 . .
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 58 GLU 5 23 28 10 35.7 -0.6 .
1 59 MET 6 53 59 19 32.2 -0.8 .
1 60 THR 4 45 39 14 35.9 -0.6 .
1 61 ARG 7 54 53 21 39.6 -0.4 .
1 62 LEU 7 72 64 24 37.5 -0.5 .
1 63 MET 6 40 31 11 35.5 -0.7 .
1 64 VAL 5 83 58 39 67.2 1.1 >sigma
1 65 THR 4 45 26 14 53.8 0.3 .
1 66 GLU 5 58 39 16 41.0 -0.4 .
1 67 LYS 7 31 50 10 20.0 -1.5 >sigma
1 68 GLN 7 2 11 0 0.0 -2.6 >sigma
1 69 GLU 5 11 26 2 7.7 -2.2 >sigma
1 70 SER 4 27 37 7 18.9 -1.5 >sigma
1 71 LYS 7 41 40 13 32.5 -0.8 .
1 72 ASN 6 21 13 8 61.5 0.8 .
1 73 PHE 7 101 75 47 62.7 0.8 .
1 74 SER 4 34 29 14 48.3 0.0 .
1 75 LYS 7 30 18 8 44.4 -0.2 .
1 76 MET 6 75 33 21 63.6 0.9 .
1 77 ALA 3 58 39 28 71.8 1.3 >sigma
1 78 LYS 7 48 34 21 61.8 0.8 .
1 79 SER 4 30 16 11 68.8 1.2 >sigma
1 80 GLN 7 0 11 0 0.0 -2.6 >sigma
1 81 SER 4 6 12 1 8.3 -2.1 >sigma
1 82 PHE 7 115 75 43 57.3 0.5 .
1 83 SER 4 20 15 6 40.0 -0.4 .
1 84 THR 4 39 20 13 65.0 0.9 .
1 85 ARG 7 75 93 30 32.3 -0.8 .
1 86 ILE 6 114 94 44 46.8 -0.0 .
1 87 GLU 5 55 36 18 50.0 0.1 .
1 88 GLU 5 39 15 12 80.0 1.8 >sigma
1 89 LEU 7 64 49 26 53.1 0.3 .
1 90 GLY 3 27 12 8 66.7 1.0 >sigma
1 91 GLY 3 33 29 11 37.9 -0.5 .
1 92 SER 4 31 26 10 38.5 -0.5 .
1 93 ILE 6 82 55 30 54.5 0.4 .
1 94 SER 4 35 19 14 73.7 1.4 >sigma
1 95 PHE 7 73 45 27 60.0 0.7 .
1 96 LEU 7 56 36 17 47.2 -0.0 .
1 97 THR 4 24 17 7 41.2 -0.3 .
1 98 GLU 5 9 15 3 20.0 -1.5 >sigma
1 99 THR 4 21 18 7 38.9 -0.5 .
1 100 GLY 3 24 16 9 56.3 0.5 .
1 101 VAL 5 72 46 27 58.7 0.6 .
1 102 THR 4 73 41 31 75.6 1.5 >sigma
1 103 MET 6 62 54 27 50.0 0.1 .
1 104 ILE 6 110 90 48 53.3 0.3 .
1 105 GLU 5 60 44 24 54.5 0.4 .
1 106 LEU 7 92 88 34 38.6 -0.5 .
1 107 PRO 5 78 58 36 62.1 0.8 .
1 108 LYS 7 43 44 16 36.4 -0.6 .
1 109 THR 4 26 16 9 56.3 0.5 .
1 110 VAL 5 73 61 33 54.1 0.4 .
1 111 SER 4 33 19 11 57.9 0.6 .
1 112 GLU 5 25 22 11 50.0 0.1 .
1 113 HIS 6 27 23 13 56.5 0.5 .
1 114 ASP 4 55 36 26 72.2 1.3 >sigma
1 115 MET 6 45 45 19 42.2 -0.3 .
1 116 ASP 4 30 20 12 60.0 0.7 .
1 117 GLN 7 33 16 10 62.5 0.8 .
1 118 LEU 7 88 61 35 57.4 0.5 .
1 119 LEU 7 78 62 24 38.7 -0.5 .
1 120 HIS 6 61 24 17 70.8 1.3 >sigma
1 121 ASP 4 53 24 16 66.7 1.0 >sigma
1 122 ILE 6 126 76 46 60.5 0.7 .
1 123 LEU 7 70 33 22 66.7 1.0 >sigma
1 124 ALA 3 40 16 11 68.8 1.2 >sigma
1 125 ALA 3 57 31 25 80.6 1.8 >sigma
1 126 GLY 3 25 13 10 76.9 1.6 >sigma
1 127 GLY 3 43 32 17 53.1 0.3 .
1 128 VAL 5 47 32 14 43.8 -0.2 .
1 129 VAL 5 44 40 18 45.0 -0.1 .
1 130 GLY 3 17 18 8 44.4 -0.2 .
1 131 LEU 7 19 12 5 41.7 -0.3 .
1 132 ASP 4 22 21 5 23.8 -1.3 >sigma
1 133 SER 4 21 28 7 25.0 -1.2 >sigma
1 134 GLU 5 20 22 7 31.8 -0.8 .
1 135 VAL 5 37 47 11 23.4 -1.3 >sigma
1 136 LYS 7 27 36 11 30.6 -0.9 .
1 137 LEU 7 23 18 5 27.8 -1.1 >sigma
1 138 ALA 3 5 5 1 20.0 -1.5 >sigma
stop_
save_
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