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 |
|
|
569034 |
2m5g   |
19053 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m5g
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 159
_NOE_completeness_stats.Total_atom_count 2188
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 754
_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 61.9
_NOE_completeness_stats.Constraint_unexpanded_count 3378
_NOE_completeness_stats.Constraint_count 3378
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2503
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 512
_NOE_completeness_stats.Constraint_surplus_count 142
_NOE_completeness_stats.Constraint_observed_count 2724
_NOE_completeness_stats.Constraint_expected_count 2380
_NOE_completeness_stats.Constraint_matched_count 1474
_NOE_completeness_stats.Constraint_unmatched_count 1250
_NOE_completeness_stats.Constraint_exp_nonobs_count 906
_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 870 576 436 75.7 1.0 >sigma
medium-range 321 272 156 57.4 -0.5 .
long-range 1533 1532 882 57.6 -0.5 .
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 60 47 2 7 24 9 4 1 0 0 . 0 78.3 78.3
shell 2.00 2.50 353 295 3 117 94 40 26 9 6 0 . 0 83.6 82.8
shell 2.50 3.00 396 290 2 15 82 94 68 18 8 3 . 0 73.2 78.1
shell 3.00 3.50 657 408 0 6 63 125 117 77 16 4 . 0 62.1 70.9
shell 3.50 4.00 914 434 0 1 14 54 165 153 39 8 . 0 47.5 61.9
shell 4.00 4.50 1597 578 0 0 3 25 156 281 96 17 . 0 36.2 51.6
shell 4.50 5.00 2012 381 0 0 1 10 25 168 130 47 . 0 18.9 40.6
shell 5.00 5.50 2262 185 0 0 0 2 7 44 76 56 . 0 8.2 31.7
shell 5.50 6.00 2616 66 0 0 0 0 2 6 26 32 . 0 2.5 24.7
shell 6.00 6.50 2832 19 0 0 0 0 2 4 7 6 . 0 0.7 19.7
shell 6.50 7.00 3235 5 0 0 0 0 1 1 2 1 . 0 0.2 16.0
shell 7.00 7.50 3595 3 0 0 0 1 0 1 1 0 . 0 0.1 13.2
shell 7.50 8.00 3889 6 0 0 1 0 0 1 1 3 . 0 0.2 11.1
shell 8.00 8.50 4188 5 0 0 0 0 0 1 3 1 . 0 0.1 9.5
shell 8.50 9.00 4468 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
sums . . 33074 2722 7 146 282 360 573 765 411 178 . 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 ALA 3 0 4 0 0.0 -4.2 >sigma
1 2 ALA 3 1 12 1 8.3 -3.6 >sigma
1 3 THR 4 19 11 8 72.7 0.6 .
1 4 THR 4 38 32 21 65.6 0.1 .
1 5 VAL 5 39 43 24 55.8 -0.5 .
1 6 ASN 6 27 28 15 53.6 -0.7 .
1 7 GLY 3 22 22 13 59.1 -0.3 .
1 8 GLY 3 30 24 18 75.0 0.7 .
1 9 THR 4 39 26 19 73.1 0.6 .
1 10 VAL 5 58 56 34 60.7 -0.2 .
1 11 HIS 6 28 24 18 75.0 0.7 .
1 12 PHE 7 56 58 33 56.9 -0.5 .
1 13 LYS 7 37 28 18 64.3 0.0 .
1 14 GLY 3 26 33 13 39.4 -1.6 >sigma
1 15 GLU 5 22 27 10 37.0 -1.8 >sigma
1 16 VAL 5 40 38 18 47.4 -1.1 >sigma
1 17 VAL 5 28 35 15 42.9 -1.4 >sigma
1 18 ASN 6 20 12 9 75.0 0.7 .
1 19 ALA 3 31 18 15 83.3 1.3 >sigma
1 20 ALA 3 36 24 19 79.2 1.0 >sigma
1 21 CYS 4 34 26 20 76.9 0.9 .
1 22 ALA 3 32 16 14 87.5 1.5 >sigma
1 23 VAL 5 52 46 28 60.9 -0.2 .
1 24 ASP 4 34 31 20 64.5 0.0 .
1 25 ALA 3 20 13 11 84.6 1.4 >sigma
1 26 GLY 3 10 9 6 66.7 0.2 .
1 27 SER 4 30 31 18 58.1 -0.4 .
1 28 VAL 5 42 40 22 55.0 -0.6 .
1 29 ASP 4 24 13 12 92.3 1.9 >sigma
1 30 GLN 7 37 30 19 63.3 -0.0 .
1 31 THR 4 30 22 16 72.7 0.6 .
1 32 VAL 5 49 42 22 52.4 -0.8 .
1 33 GLN 7 32 21 18 85.7 1.4 >sigma
1 34 LEU 7 59 51 31 60.8 -0.2 .
1 35 GLY 3 20 15 8 53.3 -0.7 .
1 36 GLN 7 34 31 20 64.5 0.0 .
1 37 VAL 5 31 39 16 41.0 -1.5 >sigma
1 38 ARG 7 22 18 9 50.0 -0.9 .
1 39 THR 4 36 28 17 60.7 -0.2 .
1 40 ALA 3 19 13 8 61.5 -0.2 .
1 41 SER 4 17 16 10 62.5 -0.1 .
1 42 LEU 7 77 61 42 68.9 0.3 .
1 43 ALA 3 27 19 13 68.4 0.3 .
1 44 GLN 7 41 23 18 78.3 0.9 .
1 45 GLU 5 36 19 14 73.7 0.6 .
1 46 GLY 3 16 13 8 61.5 -0.2 .
1 47 ALA 3 41 25 20 80.0 1.1 >sigma
1 48 THR 4 35 23 18 78.3 0.9 .
1 49 SER 4 35 29 22 75.9 0.8 .
1 50 SER 4 11 6 5 83.3 1.3 >sigma
1 51 ALA 3 32 31 19 61.3 -0.2 .
1 52 VAL 5 46 35 21 60.0 -0.3 .
1 53 GLY 3 17 12 10 83.3 1.3 >sigma
1 54 PHE 7 27 54 15 27.8 -2.4 >sigma
1 55 ASN 6 33 25 18 72.0 0.5 .
1 56 ILE 6 70 68 43 63.2 -0.0 .
1 57 GLN 7 28 41 21 51.2 -0.8 .
1 58 LEU 7 55 61 35 57.4 -0.4 .
1 59 ASN 6 35 25 20 80.0 1.1 >sigma
1 60 ASP 4 16 9 8 88.9 1.6 >sigma
1 61 CYS 4 28 27 15 55.6 -0.5 .
1 62 ASP 4 19 17 11 64.7 0.1 .
1 63 THR 4 37 26 19 73.1 0.6 .
1 64 ASN 6 17 14 9 64.3 0.0 .
1 65 VAL 5 30 28 13 46.4 -1.1 >sigma
1 66 ALA 3 45 29 21 72.4 0.6 .
1 67 SER 4 26 24 15 62.5 -0.1 .
1 68 LYS 7 41 51 27 52.9 -0.7 .
1 69 ALA 3 41 39 26 66.7 0.2 .
1 70 ALA 3 45 27 24 88.9 1.6 >sigma
1 71 VAL 5 62 63 41 65.1 0.1 .
1 72 ALA 3 50 33 25 75.8 0.8 .
1 73 PHE 7 60 64 35 54.7 -0.6 .
1 74 LEU 7 42 27 17 63.0 -0.1 .
1 75 GLY 3 27 21 16 76.2 0.8 .
1 76 THR 4 17 13 8 61.5 -0.2 .
1 77 ALA 3 34 22 19 86.4 1.5 >sigma
1 78 ILE 6 68 51 37 72.5 0.6 .
1 79 ASP 4 29 19 10 52.6 -0.7 .
1 80 ALA 3 15 11 7 63.6 -0.0 .
1 81 GLY 3 11 8 4 50.0 -0.9 .
1 82 HIS 6 36 32 22 68.8 0.3 .
1 83 THR 4 24 17 9 52.9 -0.7 .
1 84 ASN 6 30 27 18 66.7 0.2 .
1 85 VAL 5 61 56 41 73.2 0.6 .
1 86 LEU 7 49 63 25 39.7 -1.6 >sigma
1 87 ALA 3 36 29 23 79.3 1.0 >sigma
1 88 LEU 7 46 51 24 47.1 -1.1 >sigma
1 89 GLN 7 34 20 15 75.0 0.7 .
1 90 SER 4 21 10 7 70.0 0.4 .
1 91 SER 4 20 16 13 81.3 1.1 >sigma
1 92 ALA 3 16 13 10 76.9 0.9 .
1 93 ALA 3 16 12 9 75.0 0.7 .
1 94 GLY 3 13 9 6 66.7 0.2 .
1 95 SER 4 28 16 9 56.3 -0.5 .
1 96 ALA 3 35 30 18 60.0 -0.3 .
1 97 THR 4 27 17 11 64.7 0.1 .
1 98 ASN 6 46 32 25 78.1 0.9 .
1 99 VAL 5 62 49 31 63.3 -0.0 .
1 100 GLY 3 25 26 14 53.8 -0.7 .
1 101 VAL 5 50 51 26 51.0 -0.8 .
1 102 GLN 7 42 59 29 49.2 -1.0 .
1 103 ILE 6 52 61 33 54.1 -0.6 .
1 104 LEU 7 72 58 40 69.0 0.3 .
1 105 ASP 4 45 40 32 80.0 1.1 >sigma
1 106 ARG 7 28 39 17 43.6 -1.3 >sigma
1 107 THR 4 16 14 7 50.0 -0.9 .
1 108 GLY 3 17 15 8 53.3 -0.7 .
1 109 ALA 3 18 16 9 56.3 -0.5 .
1 110 ALA 3 33 21 17 81.0 1.1 >sigma
1 111 LEU 7 66 56 39 69.6 0.4 .
1 112 THR 4 31 27 17 63.0 -0.1 .
1 113 LEU 7 45 54 29 53.7 -0.7 .
1 114 ASP 4 18 19 9 47.4 -1.1 >sigma
1 115 GLY 3 25 21 12 57.1 -0.4 .
1 116 ALA 3 21 15 9 60.0 -0.3 .
1 117 THR 4 22 20 12 60.0 -0.3 .
1 118 PHE 7 32 49 21 42.9 -1.4 >sigma
1 119 SER 4 39 37 25 67.6 0.2 .
1 120 SER 4 22 19 14 73.7 0.6 .
1 121 GLU 5 22 24 11 45.8 -1.2 >sigma
1 122 THR 4 35 28 17 60.7 -0.2 .
1 123 THR 4 23 12 8 66.7 0.2 .
1 124 LEU 7 59 58 35 60.3 -0.2 .
1 125 ASN 6 17 12 9 75.0 0.7 .
1 126 ASN 6 21 16 10 62.5 -0.1 .
1 127 GLY 3 21 11 11 100.0 2.4 >sigma
1 128 THR 4 22 13 13 100.0 2.4 >sigma
1 129 ASN 6 40 37 27 73.0 0.6 .
1 130 THR 4 31 21 17 81.0 1.1 >sigma
1 131 ILE 6 61 59 39 66.1 0.1 .
1 132 PRO 5 16 20 10 50.0 -0.9 .
1 133 PHE 7 50 62 30 48.4 -1.0 >sigma
1 134 GLN 7 41 33 22 66.7 0.2 .
1 135 ALA 3 40 38 19 50.0 -0.9 .
1 136 ARG 7 59 56 29 51.8 -0.8 .
1 137 TYR 6 69 60 39 65.0 0.1 .
1 138 PHE 7 59 55 36 65.5 0.1 .
1 139 ALA 3 62 35 31 88.6 1.6 >sigma
1 140 THR 4 46 30 27 90.0 1.7 >sigma
1 141 GLY 3 32 14 11 78.6 1.0 .
1 142 ALA 3 25 14 10 71.4 0.5 .
1 143 ALA 3 46 29 23 79.3 1.0 >sigma
1 144 THR 4 29 19 15 78.9 1.0 .
1 145 PRO 5 21 24 15 62.5 -0.1 .
1 146 GLY 3 22 17 10 58.8 -0.3 .
1 147 ALA 3 28 19 12 63.2 -0.0 .
1 148 ALA 3 40 34 24 70.6 0.4 .
1 149 ASN 6 30 27 16 59.3 -0.3 .
1 150 ALA 3 39 30 20 66.7 0.2 .
1 151 ASP 4 19 20 13 65.0 0.1 .
1 152 ALA 3 41 30 25 83.3 1.3 >sigma
1 153 THR 4 33 19 13 68.4 0.3 .
1 154 PHE 7 48 68 34 50.0 -0.9 .
1 155 LYS 7 39 35 15 42.9 -1.4 >sigma
1 156 VAL 5 55 57 29 50.9 -0.9 .
1 157 GLN 7 36 31 18 58.1 -0.4 .
1 158 TYR 6 58 56 32 57.1 -0.4 .
1 159 GLN 7 11 22 3 13.6 -3.3 >sigma
stop_
save_
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