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 |
|
|
490818 |
2kqq   |
16663 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kqq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 51
_NOE_completeness_stats.Total_atom_count 784
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 268
_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 41.3
_NOE_completeness_stats.Constraint_unexpanded_count 649
_NOE_completeness_stats.Constraint_count 649
_NOE_completeness_stats.Constraint_exp_unfiltered_count 632
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 56
_NOE_completeness_stats.Constraint_intraresidue_count 77
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 515
_NOE_completeness_stats.Constraint_expected_count 632
_NOE_completeness_stats.Constraint_matched_count 261
_NOE_completeness_stats.Constraint_unmatched_count 254
_NOE_completeness_stats.Constraint_exp_nonobs_count 371
_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 196 223 112 50.2 1.1 >sigma
medium-range 153 158 68 43.0 0.4 .
long-range 72 97 32 33.0 -0.7 .
intermolecular 94 154 49 31.8 -0.8 .
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 15 7 0 0 0 1 3 1 1 0 . 1 46.7 46.7
shell 2.00 2.50 63 35 0 11 4 2 5 0 6 0 . 7 55.6 53.8
shell 2.50 3.00 116 54 0 6 9 4 8 2 8 3 . 14 46.6 49.5
shell 3.00 3.50 170 71 0 0 12 4 12 1 10 3 . 29 41.8 45.9
shell 3.50 4.00 268 94 0 0 0 4 21 3 23 4 . 39 35.1 41.3
shell 4.00 4.50 409 82 0 0 0 0 8 4 17 4 . 49 20.0 32.9
shell 4.50 5.00 621 88 0 0 0 0 1 1 21 3 . 62 14.2 25.9
shell 5.00 5.50 661 45 0 0 0 0 0 0 5 4 . 36 6.8 20.5
shell 5.50 6.00 823 23 0 0 0 0 0 0 0 1 . 22 2.8 15.9
shell 6.00 6.50 878 12 0 0 0 0 0 0 0 0 . 12 1.4 12.7
shell 6.50 7.00 926 1 0 0 0 0 0 0 0 0 . 1 0.1 10.3
shell 7.00 7.50 1013 1 0 0 0 0 0 0 0 0 . 1 0.1 8.6
shell 7.50 8.00 1101 1 0 0 0 0 0 0 0 0 . 1 0.1 7.3
shell 8.00 8.50 1082 1 0 0 0 0 0 0 0 0 . 1 0.1 6.3
shell 8.50 9.00 1147 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5
sums . . 9293 515 0 17 25 15 58 12 91 22 . 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 GLY 3 0 8 0 0.0 -2.7 >sigma
1 2 ILE 6 19 44 15 34.1 -0.6 .
1 3 VAL 5 23 44 13 29.5 -0.9 .
1 4 GLU 5 14 26 8 30.8 -0.8 .
1 5 GLN 7 7 14 4 28.6 -0.9 .
1 6 CYS 4 16 31 7 22.6 -1.3 >sigma
1 7 CYS 4 24 25 11 44.0 -0.0 .
1 8 THR 4 5 14 3 21.4 -1.4 >sigma
1 9 SER 4 4 15 2 13.3 -1.9 >sigma
1 10 ILE 6 18 34 11 32.4 -0.7 .
1 11 CYS 4 6 18 2 11.1 -2.0 >sigma
1 12 SER 4 13 13 5 38.5 -0.3 .
1 13 LEU 7 30 30 16 53.3 0.6 .
1 14 TYR 6 23 18 12 66.7 1.4 >sigma
1 15 GLN 7 25 20 11 55.0 0.7 .
1 16 LEU 7 44 62 23 37.1 -0.4 .
1 17 GLU 5 24 26 12 46.2 0.1 .
1 18 ASN 6 13 17 8 47.1 0.2 .
1 19 TYR 6 46 39 24 61.5 1.1 >sigma
1 20 CYS 4 17 14 7 50.0 0.4 .
1 21 ASN 6 7 4 3 75.0 1.9 >sigma
2 1 PHE 7 19 14 8 57.1 0.8 .
2 2 VAL 5 14 13 5 38.5 -0.3 .
2 3 ASN 6 13 17 7 41.2 -0.2 .
2 4 GLN 7 18 24 10 41.7 -0.1 .
2 5 HIS 6 20 15 9 60.0 1.0 .
2 6 LEU 7 37 55 17 30.9 -0.8 .
2 7 CYS 4 21 15 8 53.3 0.6 .
2 9 SER 4 7 5 2 40.0 -0.2 .
2 10 ASP 4 26 22 13 59.1 0.9 .
2 11 LEU 7 53 72 20 27.8 -1.0 .
2 12 VAL 5 29 35 15 42.9 -0.1 .
2 13 GLU 5 18 16 12 75.0 1.9 >sigma
2 14 ALA 3 23 31 16 51.6 0.5 .
2 15 LEU 7 62 81 34 42.0 -0.1 .
2 16 TYR 6 28 32 11 34.4 -0.6 .
2 17 LEU 7 16 18 7 38.9 -0.3 .
2 18 VAL 5 44 48 21 43.8 -0.0 .
2 19 CYS 4 29 28 16 57.1 0.8 .
2 20 GLY 3 12 17 6 35.3 -0.5 .
2 21 GLU 5 8 8 5 62.5 1.1 >sigma
2 22 ARG 7 12 16 10 62.5 1.1 >sigma
2 23 GLY 3 10 11 6 54.5 0.6 .
2 24 PHE 7 37 58 19 32.8 -0.7 .
2 25 PHE 7 16 13 6 46.2 0.1 .
2 26 TYR 6 45 43 20 46.5 0.1 .
2 27 THR 4 14 12 5 41.7 -0.1 .
2 28 LYS 7 8 12 7 58.3 0.9 .
2 29 PRO 5 7 12 6 50.0 0.4 .
2 30 THR 4 6 5 4 80.0 2.2 >sigma
stop_
save_
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