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 |
|
|
649586 |
6taz   |
34443 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6taz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 141
_NOE_completeness_stats.Total_atom_count 2338
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 822
_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 57.8
_NOE_completeness_stats.Constraint_unexpanded_count 4063
_NOE_completeness_stats.Constraint_count 6707
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2770
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 1567
_NOE_completeness_stats.Constraint_surplus_count 1259
_NOE_completeness_stats.Constraint_observed_count 3881
_NOE_completeness_stats.Constraint_expected_count 2127
_NOE_completeness_stats.Constraint_matched_count 1230
_NOE_completeness_stats.Constraint_unmatched_count 2651
_NOE_completeness_stats.Constraint_exp_nonobs_count 897
_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 1125 695 500 71.9 0.9 .
medium-range 1255 638 364 57.1 -0.1 .
long-range 1501 794 366 46.1 -0.8 .
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 14 11 4 2 3 0 2 0 0 0 . 0 78.6 78.6
shell 2.00 2.50 227 174 7 49 49 31 15 11 8 1 . 3 76.7 76.8
shell 2.50 3.00 379 256 12 23 58 68 41 23 12 6 . 13 67.5 71.1
shell 3.00 3.50 592 350 4 20 51 58 70 72 21 15 . 39 59.1 65.3
shell 3.50 4.00 915 439 1 12 28 47 80 83 74 33 . 81 48.0 57.8
shell 4.00 4.50 1379 489 0 8 19 30 47 63 80 62 . 180 35.5 49.0
shell 4.50 5.00 1924 504 0 11 17 16 43 79 67 47 . 224 26.2 40.9
shell 5.00 5.50 2385 467 0 4 10 20 29 53 53 60 . 238 19.6 34.4
shell 5.50 6.00 2738 332 1 1 1 10 16 33 32 27 . 211 12.1 28.6
shell 6.00 6.50 2965 234 0 2 4 4 11 16 16 25 . 156 7.9 24.1
shell 6.50 7.00 3379 181 0 0 4 4 4 12 15 16 . 126 5.4 20.3
shell 7.00 7.50 3459 117 0 0 0 3 3 8 7 11 . 85 3.4 17.5
shell 7.50 8.00 3914 81 0 1 1 0 4 5 8 9 . 53 2.1 15.0
shell 8.00 8.50 4222 62 0 0 1 0 3 5 1 8 . 44 1.5 13.0
shell 8.50 9.00 4410 35 0 0 0 0 1 2 2 2 . 28 0.8 11.3
sums . . 32902 3732 29 133 246 291 369 465 396 322 . 1,481 . .
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 0 3 0 0.0 -3.3 >sigma
1 2 PRO 5 0 7 0 0.0 -3.3 >sigma
1 3 SER 4 7 8 1 12.5 -2.7 >sigma
1 4 ARG 7 9 9 4 44.4 -0.9 .
1 5 ARG 7 15 8 7 87.5 1.5 >sigma
1 6 ALA 3 36 12 9 75.0 0.8 .
1 7 PRO 5 22 11 6 54.5 -0.3 .
1 8 THR 4 26 7 6 85.7 1.4 >sigma
1 9 TRP 10 116 56 37 66.1 0.3 .
1 10 SER 4 23 17 12 70.6 0.5 .
1 11 PRO 5 23 13 11 84.6 1.3 >sigma
1 12 GLU 5 29 15 13 86.7 1.4 >sigma
1 13 GLU 5 56 32 20 62.5 0.1 .
1 14 GLU 5 61 29 20 69.0 0.4 .
1 15 ALA 3 61 20 14 70.0 0.5 .
1 16 HIS 6 93 29 20 69.0 0.4 .
1 17 LEU 7 121 70 36 51.4 -0.5 .
1 18 ARG 7 74 51 27 52.9 -0.4 .
1 19 GLU 5 66 29 20 69.0 0.4 .
1 20 LEU 7 78 56 36 64.3 0.2 .
1 21 TYR 6 128 71 48 67.6 0.4 .
1 22 LEU 7 94 43 29 67.4 0.4 .
1 23 ALA 3 39 17 14 82.4 1.2 >sigma
1 24 ASN 6 64 37 30 81.1 1.1 >sigma
1 25 LYS 7 65 34 27 79.4 1.0 >sigma
1 26 ASP 4 27 11 9 81.8 1.1 >sigma
1 27 VAL 5 48 24 17 70.8 0.5 .
1 28 GLU 5 20 8 6 75.0 0.8 .
1 29 GLY 3 16 6 4 66.7 0.3 .
1 30 GLN 7 39 29 20 69.0 0.4 .
1 31 ASP 4 23 17 10 58.8 -0.1 .
1 32 VAL 5 83 44 34 77.3 0.9 .
1 33 VAL 5 86 58 29 50.0 -0.6 .
1 34 GLU 5 47 28 18 64.3 0.2 .
1 35 ALA 3 67 26 22 84.6 1.3 >sigma
1 36 ILE 6 120 76 38 50.0 -0.6 .
1 37 LEU 7 116 66 36 54.5 -0.3 .
1 38 ALA 3 51 15 12 80.0 1.0 >sigma
1 39 HIS 6 50 20 14 70.0 0.5 .
1 40 LEU 7 112 45 25 55.6 -0.3 .
1 41 ASN 6 20 6 3 50.0 -0.6 .
1 42 THR 4 59 20 15 75.0 0.8 .
1 43 VAL 5 79 34 24 70.6 0.5 .
1 44 PRO 5 31 12 8 66.7 0.3 .
1 45 ARG 7 71 45 22 48.9 -0.7 .
1 46 THR 4 40 21 12 57.1 -0.2 .
1 47 ARG 7 49 31 14 45.2 -0.9 .
1 48 LYS 7 68 25 18 72.0 0.6 .
1 49 GLN 7 87 44 27 61.4 0.0 .
1 50 ILE 6 126 76 40 52.6 -0.5 .
1 51 ILE 6 133 65 46 70.8 0.5 .
1 52 HIS 6 90 29 19 65.5 0.3 .
1 53 HIS 6 76 29 15 51.7 -0.5 .
1 54 LEU 7 138 82 42 51.2 -0.5 .
1 55 VAL 5 110 45 33 73.3 0.7 .
1 56 GLN 7 55 27 16 59.3 -0.1 .
1 57 MET 6 77 41 25 61.0 0.0 .
1 58 GLY 3 19 13 8 61.5 0.0 .
1 59 LEU 7 76 57 28 49.1 -0.6 .
1 60 ALA 3 55 27 19 70.4 0.5 .
1 61 ASP 4 35 9 7 77.8 0.9 .
1 62 SER 4 38 27 19 70.4 0.5 .
1 63 VAL 5 78 34 20 58.8 -0.1 .
1 64 LYS 7 62 30 17 56.7 -0.2 .
1 65 ASP 4 48 19 13 68.4 0.4 .
1 66 PHE 7 125 74 51 68.9 0.4 .
1 67 GLN 7 60 29 20 69.0 0.4 .
1 68 ARG 7 23 8 5 62.5 0.1 .
1 69 LYS 7 19 8 6 75.0 0.8 .
1 70 GLY 3 19 8 5 62.5 0.1 .
1 71 THR 4 37 14 3 21.4 -2.2 >sigma
1 72 HIS 6 47 7 1 14.3 -2.6 >sigma
1 73 ILE 6 106 35 11 31.4 -1.6 >sigma
1 74 VAL 5 74 43 20 46.5 -0.8 .
1 75 LEU 7 27 12 8 66.7 0.3 .
1 76 TRP 10 127 64 23 35.9 -1.4 >sigma
1 77 THR 4 17 17 7 41.2 -1.1 >sigma
1 78 GLY 3 5 10 3 30.0 -1.7 >sigma
1 79 ASP 4 14 13 8 61.5 0.0 .
1 80 GLN 7 42 37 10 27.0 -1.9 >sigma
1 81 GLU 5 32 34 13 38.2 -1.2 >sigma
1 82 LEU 7 59 27 17 63.0 0.1 .
1 83 GLU 5 42 24 10 41.7 -1.1 >sigma
1 84 LEU 7 100 69 28 40.6 -1.1 >sigma
1 85 GLN 7 91 35 23 65.7 0.3 .
1 86 ARG 7 41 30 14 46.7 -0.8 .
1 87 LEU 7 58 49 19 38.8 -1.2 >sigma
1 88 PHE 7 98 65 41 63.1 0.1 .
1 89 GLU 5 61 28 21 75.0 0.8 .
1 90 GLU 5 28 18 15 83.3 1.2 >sigma
1 91 PHE 7 49 39 17 43.6 -1.0 .
1 92 ARG 7 50 34 22 64.7 0.2 .
1 93 ASP 4 18 9 8 88.9 1.5 >sigma
1 94 SER 4 19 10 8 80.0 1.0 >sigma
1 95 ASP 4 15 7 5 71.4 0.6 .
1 96 ASP 4 19 14 8 57.1 -0.2 .
1 97 VAL 5 74 45 23 51.1 -0.5 .
1 98 LEU 7 97 71 31 43.7 -0.9 .
1 99 GLY 3 26 19 5 26.3 -1.9 >sigma
1 100 HIS 6 41 21 12 57.1 -0.2 .
1 101 ILE 6 86 68 25 36.8 -1.3 >sigma
1 102 MET 6 65 39 27 69.2 0.5 .
1 103 LYS 7 24 15 10 66.7 0.3 .
1 104 ASN 6 22 18 8 44.4 -0.9 .
1 105 ILE 6 78 55 23 41.8 -1.0 >sigma
1 106 THR 4 33 15 10 66.7 0.3 .
1 107 ALA 3 48 20 14 70.0 0.5 .
1 108 LYS 7 18 11 7 63.6 0.1 .
1 109 ARG 7 61 66 24 36.4 -1.3 >sigma
1 110 SER 4 35 19 13 68.4 0.4 .
1 111 ARG 7 60 45 23 51.1 -0.5 .
1 112 ALA 3 46 15 12 80.0 1.0 >sigma
1 113 ARG 7 61 40 18 45.0 -0.9 .
1 114 ILE 6 138 75 42 56.0 -0.3 .
1 115 VAL 5 104 52 36 69.2 0.5 .
1 116 ASP 4 44 17 13 76.5 0.9 .
1 117 LYS 7 61 47 10 21.3 -2.2 >sigma
1 118 LEU 7 109 74 35 47.3 -0.7 .
1 119 LEU 7 85 39 26 66.7 0.3 .
1 120 ALA 3 40 18 11 61.1 0.0 .
1 121 LEU 7 76 43 17 39.5 -1.2 >sigma
1 122 GLY 3 40 13 11 84.6 1.3 >sigma
1 123 LEU 7 85 64 33 51.6 -0.5 .
1 124 VAL 5 85 56 35 62.5 0.1 .
1 125 ALA 3 35 16 14 87.5 1.5 >sigma
1 126 GLU 5 54 34 27 79.4 1.0 >sigma
1 127 ARG 7 66 38 26 68.4 0.4 .
1 128 ARG 7 45 23 17 73.9 0.7 .
1 129 GLU 5 57 34 22 64.7 0.2 .
1 130 LEU 7 96 65 36 55.4 -0.3 .
1 131 TYR 6 69 25 20 80.0 1.0 >sigma
1 132 LYS 7 25 6 5 83.3 1.2 >sigma
1 133 LYS 7 23 8 6 75.0 0.8 .
1 134 ARG 7 13 7 5 71.4 0.6 .
1 135 GLN 7 18 5 3 60.0 -0.0 .
1 136 LYS 7 14 7 5 71.4 0.6 .
1 137 LYS 7 6 9 4 44.4 -0.9 .
1 138 LEU 7 16 10 5 50.0 -0.6 .
1 139 ALA 3 11 7 6 85.7 1.4 >sigma
1 140 SER 4 7 3 3 100.0 2.1 >sigma
1 141 SER 4 12 1 1 100.0 2.1 >sigma
stop_
save_
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