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 |
|
|
582945 |
2mvb   |
25259 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mvb
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 165
_NOE_completeness_stats.Total_atom_count 2396
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 689
_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 51.4
_NOE_completeness_stats.Constraint_unexpanded_count 1725
_NOE_completeness_stats.Constraint_count 1725
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1397
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 162
_NOE_completeness_stats.Constraint_intraresidue_count 308
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1255
_NOE_completeness_stats.Constraint_expected_count 1397
_NOE_completeness_stats.Constraint_matched_count 718
_NOE_completeness_stats.Constraint_unmatched_count 537
_NOE_completeness_stats.Constraint_exp_nonobs_count 679
_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 495 484 295 61.0 0.9 .
medium-range 317 285 145 50.9 -0.1 .
long-range 443 628 278 44.3 -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 1 1 0 0 0 0 1 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 150 119 1 53 49 12 1 2 1 0 . 0 79.3 79.5
shell 2.50 3.00 279 195 0 13 80 66 21 10 4 1 . 0 69.9 73.3
shell 3.00 3.50 363 176 0 0 20 67 56 23 7 3 . 0 48.5 61.9
shell 3.50 4.00 604 227 0 0 7 42 82 63 24 9 . 0 37.6 51.4
shell 4.00 4.50 927 271 0 0 0 7 65 105 64 30 . 0 29.2 42.6
shell 4.50 5.00 1376 182 0 0 0 4 6 62 59 51 . 0 13.2 31.6
shell 5.00 5.50 1424 67 0 0 0 0 0 8 26 33 . 0 4.7 24.2
shell 5.50 6.00 1517 16 0 0 0 0 0 1 3 12 . 0 1.1 18.9
shell 6.00 6.50 1866 1 0 0 0 0 0 1 0 0 . 0 0.1 14.8
shell 6.50 7.00 1976 0 0 0 0 0 0 0 0 0 . 0 0.0 12.0
shell 7.00 7.50 2126 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 7.50 8.00 2277 0 0 0 0 0 0 0 0 0 . 0 0.0 8.4
shell 8.00 8.50 2464 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.50 9.00 2568 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
sums . . 19918 1255 1 66 156 198 232 275 188 139 . 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 0 0 . . .
1 2 PRO 5 1 2 1 50.0 -0.1 .
1 3 ALA 3 1 4 1 25.0 -1.3 >sigma
1 4 THR 4 1 5 0 0.0 -2.5 >sigma
1 5 LYS 7 1 6 0 0.0 -2.5 >sigma
1 6 THR 4 0 6 0 0.0 -2.5 >sigma
1 7 GLU 5 0 5 0 0.0 -2.5 >sigma
1 8 LYS 7 0 4 0 0.0 -2.5 >sigma
1 9 ASP 4 1 4 0 0.0 -2.5 >sigma
1 10 THR 4 3 5 2 40.0 -0.6 .
1 11 LEU 7 2 6 2 33.3 -0.9 .
1 12 GLN 7 0 5 0 0.0 -2.5 >sigma
1 13 SER 4 0 4 0 0.0 -2.5 >sigma
1 14 ALA 3 3 4 2 50.0 -0.1 .
1 15 LEU 7 3 2 2 100.0 2.4 >sigma
1 16 PRO 5 1 2 1 50.0 -0.1 .
1 17 VAL 5 3 6 3 50.0 -0.1 .
1 18 ILE 6 7 7 4 57.1 0.3 .
1 19 GLU 5 5 5 2 40.0 -0.6 .
1 20 ASN 6 3 5 1 20.0 -1.5 >sigma
1 21 ALA 3 6 6 4 66.7 0.8 .
1 22 GLU 5 4 4 4 100.0 2.4 >sigma
1 23 LYS 7 5 5 4 80.0 1.4 >sigma
1 24 ASN 6 4 5 1 20.0 -1.5 >sigma
1 25 THR 4 9 5 3 60.0 0.4 .
1 26 VAL 5 12 16 6 37.5 -0.7 .
1 27 VAL 5 26 18 13 72.2 1.0 >sigma
1 28 THR 4 21 13 10 76.9 1.3 >sigma
1 29 LYS 7 18 16 6 37.5 -0.7 .
1 30 THR 4 16 20 8 40.0 -0.6 .
1 31 LEU 7 26 36 13 36.1 -0.7 .
1 32 VAL 5 31 21 15 71.4 1.0 .
1 33 LEU 7 22 23 12 52.2 0.0 .
1 34 PRO 5 3 5 3 60.0 0.4 .
1 35 LYS 7 6 9 5 55.6 0.2 .
1 36 SER 4 3 9 2 22.2 -1.4 >sigma
1 37 ASP 4 1 6 1 16.7 -1.7 >sigma
1 38 ASP 4 6 7 3 42.9 -0.4 .
1 39 GLY 3 7 5 2 40.0 -0.6 .
1 40 SER 4 11 13 5 38.5 -0.6 .
1 41 GLN 7 18 20 11 55.0 0.2 .
1 42 GLN 7 12 19 6 31.6 -1.0 .
1 43 THR 4 25 23 16 69.6 0.9 .
1 44 GLN 7 21 18 12 66.7 0.8 .
1 45 THR 4 21 17 9 52.9 0.1 .
1 46 ILE 6 33 37 21 56.8 0.3 .
1 47 THR 4 32 22 17 77.3 1.3 >sigma
1 48 TYR 6 48 32 27 84.4 1.6 >sigma
1 49 LYS 7 16 21 11 52.4 0.1 .
1 50 ASP 4 12 7 5 71.4 1.0 .
1 51 LYS 7 8 6 3 50.0 -0.1 .
1 52 THR 4 20 11 6 54.5 0.2 .
1 53 PHE 7 27 44 18 40.9 -0.5 .
1 54 LEU 7 29 22 14 63.6 0.6 .
1 55 SER 4 13 17 9 52.9 0.1 .
1 56 LEU 7 40 34 19 55.9 0.2 .
1 57 ALA 3 23 19 16 84.2 1.6 >sigma
1 58 ILE 6 27 28 19 67.9 0.8 .
1 59 GLN 7 20 16 12 75.0 1.2 >sigma
1 60 GLN 7 23 18 10 55.6 0.2 .
1 61 LYS 7 15 15 9 60.0 0.4 .
1 62 ARG 7 6 9 5 55.6 0.2 .
1 63 PRO 5 4 6 3 50.0 -0.1 .
1 64 VAL 5 22 40 16 40.0 -0.6 .
1 65 SER 4 10 10 7 70.0 0.9 .
1 66 ASP 4 7 8 6 75.0 1.2 >sigma
1 67 GLU 5 7 6 5 83.3 1.6 >sigma
1 68 LEU 7 12 32 7 21.9 -1.5 >sigma
1 69 LYS 7 12 16 9 56.3 0.2 .
1 70 THR 4 14 12 9 75.0 1.2 >sigma
1 71 TYR 6 28 30 20 66.7 0.8 .
1 72 ILE 6 31 41 17 41.5 -0.5 .
1 73 ASP 4 14 10 8 80.0 1.4 >sigma
1 74 GLN 7 17 10 7 70.0 0.9 .
1 75 HIS 6 18 14 10 71.4 1.0 .
1 76 GLY 3 13 12 6 50.0 -0.1 .
1 77 VAL 5 14 30 9 30.0 -1.1 >sigma
1 78 GLU 5 7 13 7 53.8 0.1 .
1 79 GLU 5 10 10 5 50.0 -0.1 .
1 80 THR 4 19 33 14 42.4 -0.4 .
1 81 GLN 7 22 28 13 46.4 -0.2 .
1 82 LYS 7 11 10 5 50.0 -0.1 .
1 83 ALA 3 10 16 8 50.0 -0.1 .
1 84 LEU 7 23 37 11 29.7 -1.1 >sigma
1 85 LEU 7 17 20 9 45.0 -0.3 .
1 86 GLU 5 12 10 6 60.0 0.4 .
1 87 ALA 3 11 11 4 36.4 -0.7 .
1 88 GLU 5 15 17 9 52.9 0.1 .
1 89 GLU 5 9 7 3 42.9 -0.4 .
1 90 LYS 7 11 6 4 66.7 0.8 .
1 91 ASP 4 18 15 9 60.0 0.4 .
1 92 LYS 7 9 9 6 66.7 0.8 .
1 93 SER 4 6 12 3 25.0 -1.3 >sigma
1 94 ILE 6 25 33 14 42.4 -0.4 .
1 95 ILE 6 20 20 14 70.0 0.9 .
1 96 GLU 5 12 13 7 53.8 0.1 .
1 97 ALA 3 17 31 14 45.2 -0.3 .
1 98 ARG 7 15 16 9 56.3 0.2 .
1 99 LYS 7 7 8 4 50.0 -0.1 .
1 100 LEU 7 26 40 16 40.0 -0.6 .
1 101 ALA 3 16 9 8 88.9 1.9 >sigma
1 102 GLY 3 18 22 15 68.2 0.8 .
1 103 PHE 7 44 44 26 59.1 0.4 .
1 104 LYS 7 10 10 7 70.0 0.9 .
1 105 LEU 7 19 29 12 41.4 -0.5 .
1 106 GLU 5 14 10 6 60.0 0.4 .
1 107 THR 4 18 22 13 59.1 0.4 .
1 108 LYS 7 14 12 6 50.0 -0.1 .
1 109 LEU 7 28 41 17 41.5 -0.5 .
1 110 LEU 7 22 23 11 47.8 -0.2 .
1 111 SER 4 12 15 8 53.3 0.1 .
1 112 ALA 3 17 21 10 47.6 -0.2 .
1 113 THR 4 16 15 8 53.3 0.1 .
1 114 GLU 5 15 16 6 37.5 -0.7 .
1 115 LEU 7 30 29 16 55.2 0.2 .
1 116 GLN 7 26 22 15 68.2 0.8 .
1 117 THR 4 19 18 11 61.1 0.5 .
1 118 THR 4 31 19 15 78.9 1.4 >sigma
1 119 THR 4 23 30 16 53.3 0.1 .
1 120 SER 4 16 13 9 69.2 0.9 .
1 121 PHE 7 46 54 32 59.3 0.4 .
1 122 ASP 4 19 20 11 55.0 0.2 .
1 123 PHE 7 37 47 26 55.3 0.2 .
1 124 GLN 7 16 18 9 50.0 -0.1 .
1 125 VAL 5 24 20 13 65.0 0.7 .
1 126 LEU 7 41 44 25 56.8 0.3 .
1 127 ASP 4 16 14 8 57.1 0.3 .
1 128 VAL 5 24 34 15 44.1 -0.4 .
1 129 LYS 7 5 12 3 25.0 -1.3 >sigma
1 130 LYS 7 13 17 8 47.1 -0.2 .
1 131 ALA 3 25 33 15 45.5 -0.3 .
1 132 SER 4 12 11 6 54.5 0.2 .
1 133 GLN 7 14 10 8 80.0 1.4 >sigma
1 134 LEU 7 23 31 11 35.5 -0.8 .
1 135 GLU 5 8 9 6 66.7 0.8 .
1 136 HIS 6 16 20 12 60.0 0.4 .
1 137 LEU 7 28 49 16 32.7 -0.9 .
1 138 LYS 7 10 10 4 40.0 -0.6 .
1 139 ASN 6 9 7 3 42.9 -0.4 .
1 140 ILE 6 21 30 16 53.3 0.1 .
1 141 GLY 3 6 8 5 62.5 0.6 .
1 142 LEU 7 30 44 20 45.5 -0.3 .
1 143 GLU 5 10 12 5 41.7 -0.5 .
1 144 ASN 6 5 7 1 14.3 -1.8 >sigma
1 145 LEU 7 22 39 19 48.7 -0.1 .
1 146 LEU 7 24 27 13 48.1 -0.2 .
1 147 LYS 7 6 6 1 16.7 -1.7 >sigma
1 148 ASN 6 12 16 7 43.8 -0.4 .
1 149 GLU 5 6 5 4 80.0 1.4 >sigma
1 150 PRO 5 8 13 5 38.5 -0.6 .
1 151 SER 4 12 9 6 66.7 0.8 .
1 152 LYS 7 7 10 4 40.0 -0.6 .
1 153 TYR 6 19 25 10 40.0 -0.6 .
1 154 ILE 6 19 33 12 36.4 -0.7 .
1 155 SER 4 11 10 5 50.0 -0.1 .
1 156 ASP 4 15 11 9 81.8 1.5 >sigma
1 157 ARG 7 14 20 6 30.0 -1.1 >sigma
1 158 LEU 7 24 27 11 40.7 -0.5 .
1 159 ALA 3 19 10 8 80.0 1.4 >sigma
1 160 ASN 6 21 10 7 70.0 0.9 .
1 161 GLY 3 7 7 3 42.9 -0.4 .
1 162 ALA 3 26 21 14 66.7 0.8 .
1 163 THR 4 23 17 13 76.5 1.2 >sigma
1 164 GLU 5 15 12 9 75.0 1.2 >sigma
1 165 GLN 7 18 9 8 88.9 1.9 >sigma
stop_
save_
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