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 |
|
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400105 |
1ujs   |
10069 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ujs
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 88
_NOE_completeness_stats.Total_atom_count 1437
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 513
_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 72.2
_NOE_completeness_stats.Constraint_unexpanded_count 3142
_NOE_completeness_stats.Constraint_count 3142
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1673
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 3
_NOE_completeness_stats.Constraint_intraresidue_count 752
_NOE_completeness_stats.Constraint_surplus_count 249
_NOE_completeness_stats.Constraint_observed_count 2138
_NOE_completeness_stats.Constraint_expected_count 1473
_NOE_completeness_stats.Constraint_matched_count 1063
_NOE_completeness_stats.Constraint_unmatched_count 1075
_NOE_completeness_stats.Constraint_exp_nonobs_count 410
_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 676 433 336 77.6 0.9 .
medium-range 689 431 314 72.9 0.0 .
long-range 773 609 413 67.8 -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 40 38 7 15 11 3 1 1 0 0 . 0 95.0 95.0
shell 2.00 2.50 198 178 13 77 52 23 10 1 2 0 . 0 89.9 90.8
shell 2.50 3.00 259 202 0 57 79 41 16 7 2 0 . 0 78.0 84.1
shell 3.00 3.50 376 270 0 0 83 100 63 14 5 5 . 0 71.8 78.8
shell 3.50 4.00 600 375 0 0 1 164 143 44 15 8 . 0 62.5 72.2
shell 4.00 4.50 903 442 0 0 0 3 199 156 59 25 . 0 48.9 63.3
shell 4.50 5.00 1162 358 0 0 0 0 6 184 121 47 . 0 30.8 52.7
shell 5.00 5.50 1368 233 0 0 0 0 0 8 117 108 . 0 17.0 42.7
shell 5.50 6.00 1597 41 0 0 0 0 0 0 12 29 . 0 2.6 32.9
shell 6.00 6.50 1802 1 0 0 0 0 0 0 1 0 . 0 0.1 25.7
shell 6.50 7.00 2043 0 0 0 0 0 0 0 0 0 . 0 0.0 20.7
shell 7.00 7.50 2146 0 0 0 0 0 0 0 0 0 . 0 0.0 17.1
shell 7.50 8.00 2289 0 0 0 0 0 0 0 0 0 . 0 0.0 14.5
shell 8.00 8.50 2655 0 0 0 0 0 0 0 0 0 . 0 0.0 12.3
shell 8.50 9.00 2619 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7
sums . . 20057 2138 20 149 226 334 438 415 334 222 . 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 1 GLY 3 0 2 0 0.0 -2.6 >sigma
1 2 SER 4 0 6 0 0.0 -2.6 >sigma
1 3 SER 4 0 7 0 0.0 -2.6 >sigma
1 4 GLY 3 0 6 0 0.0 -2.6 >sigma
1 5 SER 4 0 7 0 0.0 -2.6 >sigma
1 6 SER 4 0 6 0 0.0 -2.6 >sigma
1 7 GLY 3 2 5 1 20.0 -1.8 >sigma
1 8 ASN 6 3 7 2 28.6 -1.5 >sigma
1 9 ALA 3 21 16 10 62.5 -0.1 .
1 10 VAL 5 29 35 17 48.6 -0.7 .
1 11 ASN 6 7 6 4 66.7 0.0 .
1 12 TRP 10 38 50 23 46.0 -0.8 .
1 13 GLY 3 6 8 5 62.5 -0.1 .
1 14 MET 6 12 23 6 26.1 -1.6 >sigma
1 15 ARG 7 17 20 11 55.0 -0.4 .
1 16 GLU 5 22 11 10 90.9 1.0 .
1 17 TYR 6 68 47 32 68.1 0.1 .
1 18 LYS 7 37 22 18 81.8 0.6 .
1 19 ILE 6 55 34 26 76.5 0.4 .
1 20 TYR 6 97 61 52 85.2 0.8 .
1 21 PRO 5 42 29 22 75.9 0.4 .
1 22 TYR 6 89 59 49 83.1 0.7 .
1 23 GLU 5 56 32 26 81.3 0.6 .
1 24 LEU 7 83 68 42 61.8 -0.2 .
1 25 LEU 7 109 85 59 69.4 0.1 .
1 26 LEU 7 88 48 38 79.2 0.5 .
1 27 VAL 5 60 43 29 67.4 0.1 .
1 28 THR 4 36 32 20 62.5 -0.1 .
1 29 THR 4 16 11 9 81.8 0.6 .
1 30 ARG 7 17 12 8 66.7 0.0 .
1 31 GLY 3 10 10 5 50.0 -0.6 .
1 32 ARG 7 6 5 4 80.0 0.6 .
1 33 ASN 6 30 23 15 65.2 -0.0 .
1 34 ARG 7 19 15 5 33.3 -1.3 >sigma
1 35 LEU 7 58 51 30 58.8 -0.3 .
1 36 PRO 5 58 44 35 79.5 0.5 .
1 37 LYS 7 30 13 12 92.3 1.0 >sigma
1 38 ASP 4 31 20 15 75.0 0.4 .
1 39 VAL 5 97 61 53 86.9 0.8 .
1 40 ASP 4 26 26 18 69.2 0.1 .
1 41 ARG 7 52 38 26 68.4 0.1 .
1 42 THR 4 26 21 11 52.4 -0.5 .
1 43 ARG 7 38 50 24 48.0 -0.7 .
1 44 LEU 7 79 69 38 55.1 -0.4 .
1 45 GLU 5 55 53 29 54.7 -0.4 .
1 46 ARG 7 53 70 33 47.1 -0.7 .
1 47 HIS 6 90 50 41 82.0 0.6 .
1 48 LEU 7 105 72 52 72.2 0.3 .
1 49 SER 4 38 27 24 88.9 0.9 .
1 50 GLN 7 29 17 10 58.8 -0.3 .
1 51 GLU 5 22 17 11 64.7 -0.0 .
1 52 GLU 5 63 39 34 87.2 0.8 .
1 53 PHE 7 137 71 68 95.8 1.2 >sigma
1 54 TYR 6 73 39 33 84.6 0.7 .
1 55 GLN 7 44 21 20 95.2 1.2 >sigma
1 56 VAL 5 88 47 42 89.4 0.9 .
1 57 PHE 7 128 76 65 85.5 0.8 .
1 58 GLY 3 32 15 13 86.7 0.8 .
1 59 MET 6 75 49 41 83.7 0.7 .
1 60 THR 4 50 27 23 85.2 0.8 .
1 61 ILE 6 103 50 44 88.0 0.9 .
1 62 SER 4 32 15 14 93.3 1.1 >sigma
1 63 GLU 5 46 26 21 80.8 0.6 .
1 64 PHE 7 125 71 66 93.0 1.1 >sigma
1 65 ASP 4 41 20 16 80.0 0.6 .
1 66 ARG 7 32 17 13 76.5 0.4 .
1 67 LEU 7 79 50 40 80.0 0.6 .
1 68 ALA 3 52 20 20 100.0 1.3 >sigma
1 69 LEU 7 57 26 21 80.8 0.6 .
1 70 TRP 10 79 37 33 89.2 0.9 .
1 71 LYS 7 105 68 53 77.9 0.5 .
1 72 ARG 7 89 54 40 74.1 0.3 .
1 73 ASN 6 59 32 28 87.5 0.9 .
1 74 GLU 5 55 37 27 73.0 0.3 .
1 75 LEU 7 100 62 47 75.8 0.4 .
1 76 LYS 7 100 82 52 63.4 -0.1 .
1 77 LYS 7 66 41 33 80.5 0.6 .
1 78 GLN 7 43 24 18 75.0 0.4 .
1 79 ALA 3 57 26 25 96.2 1.2 >sigma
1 80 ARG 7 57 44 28 63.6 -0.1 .
1 81 LEU 7 94 84 52 61.9 -0.2 .
1 82 PHE 7 87 60 46 76.7 0.4 .
1 83 SER 4 34 22 17 77.3 0.5 .
1 84 GLY 3 16 14 9 64.3 -0.1 .
1 85 PRO 5 11 13 9 69.2 0.1 .
1 86 SER 4 3 6 3 50.0 -0.6 .
1 87 SER 4 1 7 1 14.3 -2.0 >sigma
1 88 GLY 3 1 4 1 25.0 -1.6 >sigma
stop_
save_
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