NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383347 |
1jun   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jun
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 7
_NOE_completeness_stats.Residue_count 88
_NOE_completeness_stats.Total_atom_count 1400
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 496
_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 61.1
_NOE_completeness_stats.Constraint_unexpanded_count 1605
_NOE_completeness_stats.Constraint_count 7619
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1288
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 124
_NOE_completeness_stats.Constraint_intraresidue_count 328
_NOE_completeness_stats.Constraint_surplus_count 1721
_NOE_completeness_stats.Constraint_observed_count 5446
_NOE_completeness_stats.Constraint_expected_count 1008
_NOE_completeness_stats.Constraint_matched_count 616
_NOE_completeness_stats.Constraint_unmatched_count 4830
_NOE_completeness_stats.Constraint_exp_nonobs_count 392
_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 734 416 298 71.6 0.7 .
medium-range 1482 390 242 62.1 0.3 .
long-range 1224 0 0 . . .
intermolecular 2006 202 76 37.6 -1.0 .
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 1 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 52 42 0 0 35 0 3 0 4 0 . 0 80.8 79.2
shell 2.50 3.00 223 180 0 0 153 0 13 0 12 0 . 2 80.7 80.4
shell 3.00 3.50 251 139 0 0 75 0 18 0 30 0 . 16 55.4 68.5
shell 3.50 4.00 481 255 0 0 77 0 50 0 56 0 . 72 53.0 61.1
shell 4.00 4.50 710 341 0 0 92 0 32 0 91 0 . 126 48.0 55.7
shell 4.50 5.00 1119 418 0 0 118 0 20 0 77 0 . 203 37.4 48.5
shell 5.00 5.50 1365 400 0 0 102 0 38 0 84 0 . 176 29.3 42.2
shell 5.50 6.00 1438 287 0 0 71 0 16 0 75 0 . 125 20.0 36.6
shell 6.00 6.50 1735 241 0 0 70 0 10 0 49 0 . 112 13.9 31.2
shell 6.50 7.00 1621 194 0 0 57 0 10 0 52 0 . 75 12.0 27.8
shell 7.00 7.50 1705 153 0 0 54 0 6 0 36 0 . 57 9.0 24.8
shell 7.50 8.00 2010 181 0 0 58 0 2 0 52 0 . 69 9.0 22.3
shell 8.00 8.50 1887 123 0 0 25 0 0 0 40 0 . 58 6.5 20.2
shell 8.50 9.00 1925 120 0 0 33 0 4 0 34 0 . 49 6.2 18.6
sums . . 16523 3074 0 0 1,020 0 222 0 692 0 . 1,140 . .
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 2 CYS 4 26 8 2 25.0 -2.6 >sigma
1 3 GLY 3 38 11 6 54.5 -0.5 .
1 4 GLY 3 25 11 7 63.6 0.2 .
1 5 ARG 7 126 13 7 53.8 -0.5 .
1 6 ILE 6 185 29 20 69.0 0.5 .
1 7 ALA 3 71 18 11 61.1 -0.0 .
1 8 ARG 7 139 14 5 35.7 -1.8 >sigma
1 9 LEU 7 183 35 11 31.4 -2.1 >sigma
1 10 GLU 5 114 20 14 70.0 0.6 .
1 11 GLU 5 98 13 6 46.2 -1.1 >sigma
1 12 LYS 7 194 25 14 56.0 -0.4 .
1 13 VAL 5 204 44 24 54.5 -0.5 .
1 14 LYS 7 191 26 17 65.4 0.3 .
1 15 THR 4 153 16 15 93.8 2.3 >sigma
1 16 LEU 7 288 54 24 44.4 -1.2 >sigma
1 17 LYS 7 213 38 21 55.3 -0.4 .
1 18 ALA 3 83 17 13 76.5 1.0 >sigma
1 19 GLN 7 197 24 17 70.8 0.7 .
1 20 ASN 6 157 27 20 74.1 0.9 .
1 21 SER 4 71 14 10 71.4 0.7 .
1 22 GLU 5 71 20 12 60.0 -0.1 .
1 23 LEU 7 234 40 21 52.5 -0.6 .
1 24 ALA 3 65 20 14 70.0 0.6 .
1 25 SER 4 92 16 13 81.3 1.4 >sigma
1 26 THR 4 88 24 19 79.2 1.2 >sigma
1 27 ALA 3 107 30 23 76.7 1.1 >sigma
1 28 ASN 6 71 16 10 62.5 0.1 .
1 29 MET 6 100 20 12 60.0 -0.1 .
1 30 LEU 7 186 57 32 56.1 -0.4 .
1 31 ARG 7 149 26 19 73.1 0.8 .
1 32 GLU 5 93 20 15 75.0 0.9 .
1 33 GLN 7 159 33 25 75.8 1.0 .
1 34 VAL 5 200 49 30 61.2 -0.0 .
1 35 ALA 3 108 18 15 83.3 1.5 >sigma
1 36 GLN 7 132 19 10 52.6 -0.6 .
1 37 LEU 7 233 42 21 50.0 -0.8 .
1 38 LYS 7 117 31 18 58.1 -0.2 .
1 39 GLN 7 70 16 9 56.3 -0.4 .
1 40 LYS 7 141 13 9 69.2 0.5 .
1 41 VAL 5 147 18 12 66.7 0.4 .
1 42 MET 6 61 13 8 61.5 0.0 .
1 43 ASN 6 43 7 4 57.1 -0.3 .
1 44 TYR 6 23 3 1 33.3 -2.0 >sigma
2 2 CYS 4 26 8 2 25.0 -2.6 >sigma
2 3 GLY 3 38 11 6 54.5 -0.5 .
2 4 GLY 3 25 11 7 63.6 0.2 .
2 5 ARG 7 126 13 7 53.8 -0.5 .
2 6 ILE 6 185 29 20 69.0 0.5 .
2 7 ALA 3 71 18 11 61.1 -0.0 .
2 8 ARG 7 139 14 5 35.7 -1.8 >sigma
2 9 LEU 7 183 35 11 31.4 -2.1 >sigma
2 10 GLU 5 114 20 14 70.0 0.6 .
2 11 GLU 5 98 13 6 46.2 -1.1 >sigma
2 12 LYS 7 194 25 14 56.0 -0.4 .
2 13 VAL 5 204 44 24 54.5 -0.5 .
2 14 LYS 7 191 26 17 65.4 0.3 .
2 15 THR 4 153 16 15 93.8 2.3 >sigma
2 16 LEU 7 288 53 24 45.3 -1.1 >sigma
2 17 LYS 7 213 38 21 55.3 -0.4 .
2 18 ALA 3 83 17 13 76.5 1.0 >sigma
2 19 GLN 7 197 24 17 70.8 0.7 .
2 20 ASN 6 157 28 20 71.4 0.7 .
2 21 SER 4 71 14 10 71.4 0.7 .
2 22 GLU 5 71 20 12 60.0 -0.1 .
2 23 LEU 7 234 40 21 52.5 -0.6 .
2 24 ALA 3 65 20 14 70.0 0.6 .
2 25 SER 4 92 16 13 81.3 1.4 >sigma
2 26 THR 4 88 24 19 79.2 1.2 >sigma
2 27 ALA 3 107 30 23 76.7 1.1 >sigma
2 28 ASN 6 71 16 10 62.5 0.1 .
2 29 MET 6 100 20 12 60.0 -0.1 .
2 30 LEU 7 186 57 32 56.1 -0.4 .
2 31 ARG 7 149 26 19 73.1 0.8 .
2 32 GLU 5 93 20 15 75.0 0.9 .
2 33 GLN 7 159 33 25 75.8 1.0 .
2 34 VAL 5 200 49 30 61.2 -0.0 .
2 35 ALA 3 108 18 15 83.3 1.5 >sigma
2 36 GLN 7 132 19 10 52.6 -0.6 .
2 37 LEU 7 233 42 21 50.0 -0.8 .
2 38 LYS 7 117 31 18 58.1 -0.2 .
2 39 GLN 7 70 16 9 56.3 -0.4 .
2 40 LYS 7 141 13 9 69.2 0.5 .
2 41 VAL 5 147 18 12 66.7 0.4 .
2 42 MET 6 61 13 8 61.5 0.0 .
2 43 ASN 6 43 7 4 57.1 -0.3 .
2 44 TYR 6 23 3 1 33.3 -2.0 >sigma
stop_
save_
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