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 |
|
|
417288 |
2dml   |
11100 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2dml
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 130
_NOE_completeness_stats.Total_atom_count 1896
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 671
_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 71.9
_NOE_completeness_stats.Constraint_unexpanded_count 3732
_NOE_completeness_stats.Constraint_count 3732
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2249
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 23
_NOE_completeness_stats.Constraint_intraresidue_count 629
_NOE_completeness_stats.Constraint_surplus_count 235
_NOE_completeness_stats.Constraint_observed_count 2845
_NOE_completeness_stats.Constraint_expected_count 2057
_NOE_completeness_stats.Constraint_matched_count 1480
_NOE_completeness_stats.Constraint_unmatched_count 1365
_NOE_completeness_stats.Constraint_exp_nonobs_count 577
_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 794 577 383 66.4 -1.0 .
medium-range 775 474 362 76.4 0.8 .
long-range 1276 1006 735 73.1 0.2 .
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 65 56 0 16 27 11 2 0 0 0 . 0 86.2 86.2
shell 2.00 2.50 255 222 1 42 82 58 30 7 2 0 . 0 87.1 86.9
shell 2.50 3.00 401 324 0 13 122 121 51 12 5 0 . 0 80.8 83.5
shell 3.00 3.50 533 385 0 0 38 165 111 62 8 1 . 0 72.2 78.7
shell 3.50 4.00 803 493 0 0 0 93 228 137 28 7 . 0 61.4 71.9
shell 4.00 4.50 1272 597 0 0 0 3 167 328 84 15 . 0 46.9 62.4
shell 4.50 5.00 1707 480 0 0 0 0 5 204 213 58 . 0 28.1 50.8
shell 5.00 5.50 1991 244 0 0 0 0 0 5 94 145 . 0 12.3 39.9
shell 5.50 6.00 2195 40 0 0 0 0 0 0 5 35 . 0 1.8 30.8
shell 6.00 6.50 2481 4 0 0 0 0 0 0 0 4 . 0 0.2 24.3
shell 6.50 7.00 2845 0 0 0 0 0 0 0 0 0 . 0 0.0 19.6
shell 7.00 7.50 3067 0 0 0 0 0 0 0 0 0 . 0 0.0 16.2
shell 7.50 8.00 3404 0 0 0 0 0 0 0 0 0 . 0 0.0 13.5
shell 8.00 8.50 3656 0 0 0 0 0 0 0 0 0 . 0 0.0 11.5
shell 8.50 9.00 3854 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
sums . . 28529 2845 1 71 269 451 594 755 439 265 . 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 -2.5 >sigma
1 2 SER 4 0 6 0 0.0 -2.5 >sigma
1 3 SER 4 0 7 0 0.0 -2.5 >sigma
1 4 GLY 3 0 6 0 0.0 -2.5 >sigma
1 5 SER 4 0 7 0 0.0 -2.5 >sigma
1 6 SER 4 0 7 0 0.0 -2.5 >sigma
1 7 GLY 3 0 6 0 0.0 -2.5 >sigma
1 8 ALA 3 6 7 4 57.1 -0.3 .
1 9 VAL 5 10 9 4 44.4 -0.8 .
1 10 SER 4 4 9 1 11.1 -2.1 >sigma
1 11 GLY 3 15 9 4 44.4 -0.8 .
1 12 LEU 7 65 46 39 84.8 0.8 .
1 13 TYR 6 52 55 37 67.3 0.1 .
1 14 SER 4 10 14 8 57.1 -0.3 .
1 15 SER 4 1 7 0 0.0 -2.5 >sigma
1 16 SER 4 4 10 4 40.0 -1.0 .
1 17 ASP 4 23 23 16 69.6 0.2 .
1 18 ASP 4 24 22 16 72.7 0.3 .
1 19 VAL 5 81 59 51 86.4 0.9 .
1 20 ILE 6 78 40 34 85.0 0.8 .
1 21 GLU 5 27 9 9 100.0 1.4 >sigma
1 22 LEU 7 110 67 54 80.6 0.6 .
1 23 THR 4 49 30 24 80.0 0.6 .
1 24 PRO 5 41 36 30 83.3 0.8 .
1 25 SER 4 9 13 2 15.4 -1.9 >sigma
1 26 ASN 6 41 31 23 74.2 0.4 .
1 27 PHE 7 102 76 57 75.0 0.4 .
1 28 ASN 6 53 40 25 62.5 -0.1 .
1 29 ARG 7 35 25 15 60.0 -0.2 .
1 30 GLU 5 52 33 25 75.8 0.5 .
1 31 VAL 5 101 63 57 90.5 1.0 >sigma
1 32 ILE 6 94 60 54 90.0 1.0 >sigma
1 33 GLN 7 47 32 22 68.8 0.2 .
1 34 SER 4 38 18 17 94.4 1.2 >sigma
1 35 ASP 4 10 7 4 57.1 -0.3 .
1 36 GLY 3 18 9 6 66.7 0.1 .
1 37 LEU 7 55 55 30 54.5 -0.4 .
1 38 TRP 10 148 87 71 81.6 0.7 .
1 39 LEU 7 109 75 55 73.3 0.4 .
1 40 VAL 5 85 60 47 78.3 0.6 .
1 41 GLU 5 56 38 30 78.9 0.6 .
1 42 PHE 7 106 70 57 81.4 0.7 .
1 43 TYR 6 80 56 43 76.8 0.5 .
1 44 ALA 3 61 39 37 94.9 1.2 >sigma
1 45 PRO 5 63 42 37 88.1 0.9 .
1 46 TRP 10 57 35 30 85.7 0.9 .
1 47 CYS 4 40 26 20 76.9 0.5 .
1 48 GLY 3 16 11 7 63.6 -0.0 .
1 49 HIS 6 24 19 13 68.4 0.2 .
1 50 CYS 4 41 40 29 72.5 0.3 .
1 51 GLN 7 51 30 25 83.3 0.8 .
1 52 ARG 7 23 18 11 61.1 -0.1 .
1 53 LEU 7 67 56 43 76.8 0.5 .
1 54 THR 4 43 32 20 62.5 -0.1 .
1 55 PRO 5 30 26 21 80.8 0.7 .
1 56 GLU 5 51 39 28 71.8 0.3 .
1 57 TRP 10 139 77 67 87.0 0.9 .
1 58 LYS 7 74 57 37 64.9 0.0 .
1 59 LYS 7 47 32 19 59.4 -0.2 .
1 60 ALA 3 62 40 29 72.5 0.3 .
1 61 ALA 3 56 33 28 84.8 0.8 .
1 62 THR 4 37 23 16 69.6 0.2 .
1 63 ALA 3 28 21 16 76.2 0.5 .
1 64 LEU 7 88 74 44 59.5 -0.2 .
1 65 LYS 7 41 28 20 71.4 0.3 .
1 66 ASP 4 22 15 13 86.7 0.9 .
1 67 VAL 5 28 38 18 47.4 -0.7 .
1 68 VAL 5 71 67 34 50.7 -0.5 .
1 69 LYS 7 57 34 26 76.5 0.5 .
1 70 VAL 5 93 56 43 76.8 0.5 .
1 71 GLY 3 66 32 30 93.8 1.2 >sigma
1 72 ALA 3 63 35 33 94.3 1.2 >sigma
1 73 VAL 5 85 63 49 77.8 0.5 .
1 74 ASN 6 64 39 33 84.6 0.8 .
1 75 ALA 3 55 36 27 75.0 0.4 .
1 76 ASP 4 41 30 27 90.0 1.0 >sigma
1 77 LYS 7 49 35 27 77.1 0.5 .
1 78 HIS 6 77 53 44 83.0 0.7 .
1 79 GLN 7 18 13 7 53.8 -0.4 .
1 80 SER 4 6 10 2 20.0 -1.7 >sigma
1 81 LEU 7 83 72 50 69.4 0.2 .
1 82 GLY 3 33 29 19 65.5 0.1 .
1 83 GLY 3 21 13 8 61.5 -0.1 .
1 84 GLN 7 34 25 17 68.0 0.2 .
1 85 TYR 6 59 48 35 72.9 0.3 .
1 86 GLY 3 17 10 7 70.0 0.2 .
1 87 VAL 5 76 48 42 87.5 0.9 .
1 88 GLN 7 15 10 8 80.0 0.6 .
1 89 GLY 3 23 11 9 81.8 0.7 .
1 90 PHE 7 56 38 28 73.7 0.4 .
1 91 PRO 5 33 34 20 58.8 -0.2 .
1 92 THR 4 52 34 29 85.3 0.8 .
1 93 ILE 6 76 60 46 76.7 0.5 .
1 94 LYS 7 82 57 41 71.9 0.3 .
1 95 ILE 6 74 54 36 66.7 0.1 .
1 96 PHE 7 95 74 54 73.0 0.3 .
1 97 GLY 3 29 18 11 61.1 -0.1 .
1 98 ALA 3 12 10 8 80.0 0.6 .
1 99 ASN 6 38 30 22 73.3 0.4 .
1 100 LYS 7 66 65 41 63.1 -0.0 .
1 101 ASN 6 21 21 11 52.4 -0.5 .
1 102 LYS 7 36 29 20 69.0 0.2 .
1 103 PRO 5 43 39 27 69.2 0.2 .
1 104 GLU 5 30 19 18 94.7 1.2 >sigma
1 105 ASP 4 19 10 7 70.0 0.2 .
1 106 TYR 6 71 45 38 84.4 0.8 .
1 107 GLN 7 6 5 3 60.0 -0.2 .
1 108 GLY 3 16 9 7 77.8 0.5 .
1 109 GLY 3 14 9 8 88.9 1.0 .
1 110 ARG 7 24 32 19 59.4 -0.2 .
1 111 THR 4 37 27 19 70.4 0.2 .
1 112 GLY 3 43 34 22 64.7 0.0 .
1 113 GLU 5 34 18 13 72.2 0.3 .
1 114 ALA 3 38 25 18 72.0 0.3 .
1 115 ILE 6 85 62 41 66.1 0.1 .
1 116 VAL 5 65 41 29 70.7 0.3 .
1 117 ASP 4 42 18 13 72.2 0.3 .
1 118 ALA 3 47 23 20 87.0 0.9 .
1 119 ALA 3 63 40 29 72.5 0.3 .
1 120 LEU 7 66 35 22 62.9 -0.1 .
1 121 SER 4 37 16 14 87.5 0.9 .
1 122 ALA 3 35 21 12 57.1 -0.3 .
1 123 LEU 7 32 42 17 40.5 -0.9 .
1 124 ARG 7 22 15 8 53.3 -0.4 .
1 125 SER 4 10 13 5 38.5 -1.0 >sigma
1 126 GLY 3 5 8 3 37.5 -1.1 >sigma
1 127 PRO 5 2 7 1 14.3 -2.0 >sigma
1 128 SER 4 0 8 0 0.0 -2.5 >sigma
1 129 SER 4 0 6 0 0.0 -2.5 >sigma
1 130 GLY 3 0 2 0 0.0 -2.5 >sigma
stop_
save_
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