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 |
|
|
451585 |
2roz   |
10236 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2roz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2529
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 890
_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 54.7
_NOE_completeness_stats.Constraint_unexpanded_count 2441
_NOE_completeness_stats.Constraint_count 2441
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2482
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 50
_NOE_completeness_stats.Constraint_intraresidue_count 508
_NOE_completeness_stats.Constraint_surplus_count 66
_NOE_completeness_stats.Constraint_observed_count 1817
_NOE_completeness_stats.Constraint_expected_count 2423
_NOE_completeness_stats.Constraint_matched_count 1325
_NOE_completeness_stats.Constraint_unmatched_count 492
_NOE_completeness_stats.Constraint_exp_nonobs_count 1098
_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 580 727 404 55.6 0.2 .
medium-range 287 449 220 49.0 -1.3 >sigma
long-range 777 1063 592 55.7 0.2 .
intermolecular 173 184 109 59.2 0.9 .
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 33 30 0 4 12 9 3 0 2 0 . 0 90.9 90.9
shell 2.00 2.50 348 263 0 15 95 97 46 8 2 0 . 0 75.6 76.9
shell 2.50 3.00 437 313 0 2 41 101 114 39 15 1 . 0 71.6 74.1
shell 3.00 3.50 601 341 0 0 19 93 143 70 15 1 . 0 56.7 66.7
shell 3.50 4.00 1004 378 0 0 2 52 167 126 29 2 . 0 37.6 54.7
shell 4.00 4.50 1582 338 0 0 0 1 119 164 49 5 . 0 21.4 41.5
shell 4.50 5.00 2010 133 0 0 0 0 4 73 47 9 . 0 6.6 29.9
shell 5.00 5.50 2451 20 0 0 0 0 0 0 8 12 . 0 0.8 21.5
shell 5.50 6.00 2812 1 0 0 0 0 0 0 0 1 . 0 0.0 16.1
shell 6.00 6.50 3122 0 0 0 0 0 0 0 0 0 . 0 0.0 12.6
shell 6.50 7.00 3546 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 7.00 7.50 3854 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 7.50 8.00 4282 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 8.00 8.50 4558 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.50 9.00 4900 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
sums . . 35540 1817 0 21 169 353 596 480 167 31 . 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 ASP 4 2 3 2 66.7 0.8 .
1 2 ALA 3 2 7 2 28.6 -1.0 .
1 3 ALA 3 2 7 2 28.6 -1.0 .
1 4 VAL 5 12 10 7 70.0 1.0 .
1 5 THR 4 15 18 10 55.6 0.3 .
1 6 PRO 5 10 12 8 66.7 0.8 .
1 7 GLU 5 19 27 14 51.9 0.1 .
1 8 GLU 5 17 28 12 42.9 -0.3 .
1 9 ARG 7 13 19 7 36.8 -0.6 .
1 10 HIS 6 24 31 16 51.6 0.1 .
1 11 LEU 7 56 64 39 60.9 0.6 .
1 12 SER 4 12 20 8 40.0 -0.4 .
1 13 LYS 7 7 44 6 13.6 -1.7 >sigma
1 14 MET 6 32 54 19 35.2 -0.7 .
1 15 GLN 7 30 42 18 42.9 -0.3 .
1 16 GLN 7 8 25 6 24.0 -1.2 >sigma
1 17 ASN 6 9 21 7 33.3 -0.8 .
1 18 GLY 3 10 22 7 31.8 -0.8 .
1 19 TYR 6 40 42 28 66.7 0.8 .
1 20 GLU 5 19 17 9 52.9 0.2 .
1 21 ASN 6 17 34 9 26.5 -1.1 >sigma
1 22 PRO 5 2 10 0 0.0 -2.4 >sigma
1 23 THR 4 7 19 4 21.1 -1.3 >sigma
1 24 TYR 6 30 35 21 60.0 0.5 .
1 25 LYS 7 5 9 4 44.4 -0.2 .
1 26 PHE 7 8 10 6 60.0 0.5 .
1 27 PHE 7 6 8 4 50.0 0.0 .
1 28 GLU 5 3 8 2 25.0 -1.2 >sigma
1 29 GLN 7 0 8 0 0.0 -2.4 >sigma
1 30 MET 6 1 8 0 0.0 -2.4 >sigma
1 31 GLN 7 1 8 0 0.0 -2.4 >sigma
1 32 ASN 6 0 4 0 0.0 -2.4 >sigma
2 1 GLY 3 0 2 0 0.0 -2.4 >sigma
2 2 SER 4 0 5 0 0.0 -2.4 >sigma
2 3 SER 4 0 6 0 0.0 -2.4 >sigma
2 4 GLY 3 0 5 0 0.0 -2.4 >sigma
2 5 SER 4 0 5 0 0.0 -2.4 >sigma
2 6 SER 4 0 5 0 0.0 -2.4 >sigma
2 7 GLY 3 0 6 0 0.0 -2.4 >sigma
2 8 PRO 5 0 8 0 0.0 -2.4 >sigma
2 9 THR 4 3 8 3 37.5 -0.6 .
2 10 PRO 5 4 7 4 57.1 0.4 .
2 11 LYS 7 3 6 2 33.3 -0.8 .
2 12 THR 4 6 6 4 66.7 0.8 .
2 13 GLU 5 8 8 7 87.5 1.8 >sigma
2 14 LEU 7 9 10 8 80.0 1.5 >sigma
2 15 VAL 5 18 39 16 41.0 -0.4 .
2 16 GLN 7 24 40 19 47.5 -0.1 .
2 17 LYS 7 25 38 18 47.4 -0.1 .
2 18 PHE 7 49 53 34 64.2 0.7 .
2 19 ARG 7 18 15 8 53.3 0.2 .
2 20 VAL 5 39 44 28 63.6 0.7 .
2 21 GLN 7 45 46 29 63.0 0.7 .
2 22 TYR 6 48 47 30 63.8 0.7 .
2 23 LEU 7 56 72 42 58.3 0.4 .
2 24 GLY 3 22 19 18 94.7 2.2 >sigma
2 25 MET 6 25 26 16 61.5 0.6 .
2 26 LEU 7 48 62 38 61.3 0.6 .
2 27 PRO 5 14 19 12 63.2 0.7 .
2 28 VAL 5 33 39 25 64.1 0.7 .
2 29 ASP 4 7 14 6 42.9 -0.3 .
2 30 ARG 7 18 23 14 60.9 0.5 .
2 31 PRO 5 29 38 23 60.5 0.5 .
2 32 VAL 5 28 39 21 53.8 0.2 .
2 33 GLY 3 15 18 12 66.7 0.8 .
2 34 MET 6 28 40 19 47.5 -0.1 .
2 35 ASP 4 10 15 8 53.3 0.2 .
2 36 THR 4 25 28 20 71.4 1.1 >sigma
2 37 LEU 7 40 63 35 55.6 0.3 .
2 38 ASN 6 23 31 19 61.3 0.6 .
2 39 SER 4 13 18 12 66.7 0.8 .
2 40 ALA 3 33 38 23 60.5 0.5 .
2 41 ILE 6 51 74 39 52.7 0.2 .
2 42 GLU 5 21 24 14 58.3 0.4 .
2 43 ASN 6 27 30 19 63.3 0.7 .
2 44 LEU 7 45 71 37 52.1 0.1 .
2 45 MET 6 40 40 31 77.5 1.3 >sigma
2 46 THR 4 12 12 5 41.7 -0.4 .
2 47 SER 4 3 20 2 10.0 -1.9 >sigma
2 48 SER 4 8 18 7 38.9 -0.5 .
2 49 SER 4 19 19 12 63.2 0.7 .
2 50 LYS 7 28 36 23 63.9 0.7 .
2 51 GLU 5 13 16 8 50.0 0.0 .
2 52 ASP 4 16 22 13 59.1 0.5 .
2 53 TRP 10 75 76 57 75.0 1.2 >sigma
2 54 PRO 5 12 19 11 57.9 0.4 .
2 55 SER 4 15 18 10 55.6 0.3 .
2 56 VAL 5 42 50 29 58.0 0.4 .
2 57 ASN 6 32 30 19 63.3 0.7 .
2 58 MET 6 46 53 30 56.6 0.3 .
2 59 ASN 6 42 37 26 70.3 1.0 .
2 60 VAL 5 47 55 35 63.6 0.7 .
2 61 ALA 3 20 22 12 54.5 0.2 .
2 62 ASP 4 7 9 6 66.7 0.8 .
2 63 ALA 3 9 22 8 36.4 -0.6 .
2 64 THR 4 23 33 17 51.5 0.1 .
2 65 VAL 5 35 48 24 50.0 0.0 .
2 66 THR 4 33 38 23 60.5 0.5 .
2 67 VAL 5 31 55 26 47.3 -0.1 .
2 68 ILE 6 43 59 32 54.2 0.2 .
2 69 SER 4 33 34 25 73.5 1.2 >sigma
2 70 GLU 5 21 31 16 51.6 0.1 .
2 71 LYS 7 7 11 6 54.5 0.2 .
2 72 ASN 6 16 21 13 61.9 0.6 .
2 73 GLU 5 12 15 9 60.0 0.5 .
2 74 GLU 5 5 13 4 30.8 -0.9 .
2 75 GLU 5 29 29 22 75.9 1.3 >sigma
2 76 VAL 5 22 29 15 51.7 0.1 .
2 77 LEU 7 32 51 26 51.0 0.1 .
2 78 VAL 5 41 48 32 66.7 0.8 .
2 79 GLU 5 16 22 11 50.0 0.0 .
2 80 CYS 4 27 31 21 67.7 0.9 .
2 81 ARG 7 21 35 14 40.0 -0.4 .
2 82 VAL 5 36 47 25 53.2 0.2 .
2 83 ARG 7 14 24 11 45.8 -0.2 .
2 84 PHE 7 21 35 16 45.7 -0.2 .
2 85 LEU 7 39 60 30 50.0 0.0 .
2 86 SER 4 24 30 17 56.7 0.3 .
2 87 PHE 7 42 70 32 45.7 -0.2 .
2 88 MET 6 51 61 38 62.3 0.6 .
2 89 GLY 3 17 24 12 50.0 0.0 .
2 90 VAL 5 53 55 35 63.6 0.7 .
2 91 GLY 3 15 27 9 33.3 -0.8 .
2 92 LYS 7 8 15 6 40.0 -0.4 .
2 93 ASP 4 13 19 9 47.4 -0.1 .
2 94 VAL 5 38 48 29 60.4 0.5 .
2 95 HIS 6 26 32 19 59.4 0.5 .
2 96 THR 4 32 41 23 56.1 0.3 .
2 97 PHE 7 56 54 38 70.4 1.0 >sigma
2 98 ALA 3 37 36 27 75.0 1.2 >sigma
2 99 PHE 7 58 78 46 59.0 0.5 .
2 100 ILE 6 41 63 32 50.8 0.1 .
2 101 MET 6 40 46 28 60.9 0.5 .
2 102 ASP 4 20 21 11 52.4 0.1 .
2 103 THR 4 14 18 11 61.1 0.6 .
2 104 GLY 3 3 5 1 20.0 -1.4 >sigma
2 105 ASN 6 7 11 6 54.5 0.2 .
2 106 GLN 7 11 13 8 61.5 0.6 .
2 107 ARG 7 15 13 10 76.9 1.3 >sigma
2 108 PHE 7 49 39 30 76.9 1.3 >sigma
2 109 GLU 5 24 28 17 60.7 0.5 .
2 110 CYS 4 31 26 20 76.9 1.3 >sigma
2 111 HIS 6 37 39 23 59.0 0.5 .
2 112 VAL 5 50 68 36 52.9 0.2 .
2 113 PHE 7 52 66 38 57.6 0.4 .
2 114 TRP 10 47 49 38 77.6 1.3 >sigma
2 115 CYS 4 24 24 15 62.5 0.6 .
2 116 GLU 5 14 18 12 66.7 0.8 .
2 117 PRO 5 10 13 9 69.2 0.9 .
2 118 ASN 6 31 31 19 61.3 0.6 .
2 119 ALA 3 31 42 25 59.5 0.5 .
2 120 ALA 3 20 28 16 57.1 0.4 .
2 121 ASN 6 11 21 11 52.4 0.1 .
2 122 VAL 5 33 49 28 57.1 0.4 .
2 123 SER 4 21 30 18 60.0 0.5 .
2 124 GLU 5 20 28 16 57.1 0.4 .
2 125 ALA 3 26 34 24 70.6 1.0 >sigma
2 126 VAL 5 26 55 24 43.6 -0.3 .
2 127 GLN 7 26 43 20 46.5 -0.1 .
2 128 ALA 3 11 21 8 38.1 -0.5 .
2 129 ALA 3 11 27 8 29.6 -0.9 .
2 130 CYS 4 21 26 16 61.5 0.6 .
2 131 SER 4 6 9 5 55.6 0.3 .
2 132 GLY 3 6 9 4 44.4 -0.2 .
2 133 PRO 5 3 5 2 40.0 -0.4 .
2 134 SER 4 0 4 0 0.0 -2.4 >sigma
2 135 SER 4 0 4 0 0.0 -2.4 >sigma
2 136 GLY 3 0 3 0 0.0 -2.4 >sigma
stop_
save_
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