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 |
|
|
426276 |
2h3k   |
6759 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2h3k
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 144
_NOE_completeness_stats.Total_atom_count 2319
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 799
_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 40.5
_NOE_completeness_stats.Constraint_unexpanded_count 1701
_NOE_completeness_stats.Constraint_count 1701
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1960
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 66
_NOE_completeness_stats.Constraint_intraresidue_count 263
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1372
_NOE_completeness_stats.Constraint_expected_count 1960
_NOE_completeness_stats.Constraint_matched_count 793
_NOE_completeness_stats.Constraint_unmatched_count 579
_NOE_completeness_stats.Constraint_exp_nonobs_count 1167
_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 455 583 271 46.5 1.0 .
medium-range 232 295 118 40.0 -0.2 .
long-range 685 1082 404 37.3 -0.7 .
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 23 19 0 1 6 4 4 4 0 0 . 0 82.6 82.6
shell 2.00 2.50 253 179 0 12 87 37 25 12 6 0 . 0 70.8 71.7
shell 2.50 3.00 340 167 0 2 35 40 43 32 8 7 . 0 49.1 59.3
shell 3.00 3.50 525 210 0 0 18 49 47 58 25 13 . 0 40.0 50.4
shell 3.50 4.00 819 218 0 0 3 25 64 56 42 28 . 0 26.6 40.5
shell 4.00 4.50 1441 293 0 0 0 7 57 106 58 65 . 0 20.3 31.9
shell 4.50 5.00 1875 177 0 0 0 0 4 67 48 58 . 0 9.4 23.9
shell 5.00 5.50 2161 95 0 0 0 0 0 8 35 52 . 0 4.4 18.3
shell 5.50 6.00 2595 13 0 0 0 0 0 0 2 11 . 0 0.5 13.7
shell 6.00 6.50 2810 1 0 0 0 0 0 0 0 1 . 0 0.0 10.7
shell 6.50 7.00 3301 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 7.00 7.50 3593 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 7.50 8.00 3917 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.00 8.50 4191 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.50 9.00 4412 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 32256 1372 0 15 149 162 244 343 224 235 . 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 2 0 0.0 -2.5 >sigma
1 2 ASP 4 4 5 2 40.0 0.1 .
1 3 GLU 5 11 10 7 70.0 2.0 >sigma
1 4 SER 4 18 26 9 34.6 -0.3 .
1 5 LEU 7 20 44 9 20.5 -1.2 >sigma
1 6 LYS 7 15 26 9 34.6 -0.3 .
1 7 ASP 4 16 22 9 40.9 0.1 .
1 8 ALA 3 16 26 13 50.0 0.7 .
1 9 ILE 6 31 58 25 43.1 0.3 .
1 10 LYS 7 9 18 4 22.2 -1.1 >sigma
1 11 ASP 4 13 18 5 27.8 -0.7 .
1 12 PRO 5 8 13 6 46.2 0.4 .
1 13 ALA 3 10 16 6 37.5 -0.1 .
1 14 LEU 7 24 43 15 34.9 -0.3 .
1 15 GLU 5 17 19 8 42.1 0.2 .
1 16 ASN 6 11 13 6 46.2 0.4 .
1 17 LYS 7 17 27 12 44.4 0.3 .
1 18 GLU 5 16 17 11 64.7 1.6 >sigma
1 19 HIS 6 16 19 10 52.6 0.9 .
1 20 ASP 4 9 10 7 70.0 2.0 >sigma
1 21 ILE 6 17 14 10 71.4 2.1 >sigma
1 22 GLY 3 10 7 5 71.4 2.1 >sigma
1 23 PRO 5 5 15 2 13.3 -1.7 >sigma
1 24 ARG 7 8 18 4 22.2 -1.1 >sigma
1 25 GLU 5 14 28 9 32.1 -0.4 .
1 26 GLN 7 16 14 8 57.1 1.1 >sigma
1 27 VAL 5 39 39 24 61.5 1.4 >sigma
1 28 ASN 6 21 26 14 53.8 0.9 .
1 29 PHE 7 56 49 31 63.3 1.5 >sigma
1 30 GLN 7 27 33 13 39.4 0.0 .
1 31 LEU 7 20 32 13 40.6 0.1 .
1 32 LEU 7 34 43 21 48.8 0.6 .
1 33 ASP 4 13 13 7 53.8 0.9 .
1 34 LYS 7 19 17 10 58.8 1.3 >sigma
1 35 ASN 6 20 15 7 46.7 0.5 .
1 36 ASN 6 12 10 4 40.0 0.1 .
1 37 GLU 5 13 15 9 60.0 1.3 >sigma
1 38 THR 4 10 11 5 45.5 0.4 .
1 39 GLN 7 6 6 1 16.7 -1.4 >sigma
1 40 TYR 6 0 9 0 0.0 -2.5 >sigma
1 41 TYR 6 0 9 0 0.0 -2.5 >sigma
1 42 HIS 6 0 8 0 0.0 -2.5 >sigma
1 43 PHE 7 0 6 0 0.0 -2.5 >sigma
1 44 PHE 7 0 7 0 0.0 -2.5 >sigma
1 45 SER 4 16 27 11 40.7 0.1 .
1 46 ILE 6 32 36 20 55.6 1.0 >sigma
1 47 LYS 7 11 12 5 41.7 0.2 .
1 48 ASP 4 9 15 3 20.0 -1.2 >sigma
1 49 PRO 5 8 17 6 35.3 -0.2 .
1 50 ALA 3 28 33 16 48.5 0.6 .
1 51 ASP 4 15 17 10 58.8 1.3 >sigma
1 52 VAL 5 33 54 25 46.3 0.5 .
1 53 TYR 6 28 37 20 54.1 1.0 .
1 54 TYR 6 27 44 19 43.2 0.3 .
1 55 THR 4 14 18 7 38.9 -0.0 .
1 56 LYS 7 6 12 4 33.3 -0.4 .
1 57 LYS 7 8 16 4 25.0 -0.9 .
1 58 LYS 7 23 45 15 33.3 -0.4 .
1 59 ALA 3 31 35 17 48.6 0.6 .
1 60 GLU 5 28 31 16 51.6 0.8 .
1 61 VAL 5 23 55 16 29.1 -0.6 .
1 62 GLU 5 20 40 15 37.5 -0.1 .
1 63 LEU 7 20 48 14 29.2 -0.6 .
1 64 ASP 4 18 17 6 35.3 -0.2 .
1 65 ILE 6 54 52 29 55.8 1.1 >sigma
1 66 ASN 6 12 20 6 30.0 -0.6 .
1 67 THR 4 18 19 8 42.1 0.2 .
1 68 ALA 3 35 33 22 66.7 1.8 >sigma
1 69 SER 4 7 13 4 30.8 -0.5 .
1 70 THR 4 22 27 14 51.9 0.8 .
1 71 TRP 10 46 47 24 51.1 0.8 .
1 72 LYS 7 14 34 10 29.4 -0.6 .
1 73 LYS 7 11 27 5 18.5 -1.3 >sigma
1 74 PHE 7 37 54 24 44.4 0.3 .
1 75 GLU 5 12 28 7 25.0 -0.9 .
1 76 VAL 5 34 43 21 48.8 0.6 .
1 77 TYR 6 32 52 22 42.3 0.2 .
1 78 GLU 5 18 29 9 31.0 -0.5 .
1 79 ASN 6 5 8 3 37.5 -0.1 .
1 80 ASN 6 7 10 5 50.0 0.7 .
1 81 GLN 7 14 10 6 60.0 1.3 >sigma
1 82 LYS 7 19 41 12 29.3 -0.6 .
1 83 LEU 7 26 36 17 47.2 0.5 .
1 84 PRO 5 6 9 4 44.4 0.3 .
1 85 VAL 5 30 33 15 45.5 0.4 .
1 86 ARG 7 19 21 4 19.0 -1.3 >sigma
1 87 LEU 7 25 53 19 35.8 -0.2 .
1 88 VAL 5 26 42 15 35.7 -0.2 .
1 89 SER 4 24 33 17 51.5 0.8 .
1 90 TYR 6 50 50 31 62.0 1.5 >sigma
1 91 SER 4 16 25 10 40.0 0.1 .
1 92 PRO 5 14 31 5 16.1 -1.5 >sigma
1 93 VAL 5 16 17 6 35.3 -0.2 .
1 94 PRO 5 5 23 5 21.7 -1.1 >sigma
1 95 GLU 5 15 28 9 32.1 -0.4 .
1 96 ASP 4 16 11 5 45.5 0.4 .
1 97 HIS 6 26 30 15 50.0 0.7 .
1 98 ALA 3 31 39 22 56.4 1.1 >sigma
1 99 TYR 6 33 41 18 43.9 0.3 .
1 100 ILE 6 51 64 30 46.9 0.5 .
1 101 ARG 7 28 53 15 28.3 -0.7 .
1 102 PHE 7 36 54 17 31.5 -0.5 .
1 103 PRO 5 22 27 13 48.1 0.6 .
1 104 VAL 5 30 55 19 34.5 -0.3 .
1 105 SER 4 17 17 9 52.9 0.9 .
1 106 ASP 4 13 9 5 55.6 1.0 >sigma
1 107 GLY 3 17 22 8 36.4 -0.2 .
1 108 THR 4 38 29 18 62.1 1.5 >sigma
1 109 GLN 7 24 35 14 40.0 0.1 .
1 110 GLU 5 29 28 14 50.0 0.7 .
1 111 LEU 7 34 67 19 28.4 -0.7 .
1 112 LYS 7 22 51 14 27.5 -0.7 .
1 113 ILE 6 37 65 28 43.1 0.3 .
1 114 VAL 5 18 38 13 34.2 -0.3 .
1 115 SER 4 12 28 8 28.6 -0.7 .
1 116 SER 4 10 19 5 26.3 -0.8 .
1 117 THR 4 27 27 15 55.6 1.0 >sigma
1 118 GLN 7 8 21 4 19.0 -1.3 >sigma
1 119 ILE 6 16 24 10 41.7 0.2 .
1 120 ASP 4 0 10 0 0.0 -2.5 >sigma
1 121 ASP 4 3 11 2 18.2 -1.3 >sigma
1 122 GLY 3 5 7 3 42.9 0.2 .
1 123 GLU 5 4 7 3 42.9 0.2 .
1 124 GLU 5 7 17 3 17.6 -1.4 >sigma
1 125 THR 4 13 14 7 50.0 0.7 .
1 126 ASN 6 9 10 4 40.0 0.1 .
1 127 TYR 6 9 24 7 29.2 -0.6 .
1 128 ASP 4 2 8 2 25.0 -0.9 .
1 129 TYR 6 21 30 11 36.7 -0.2 .
1 130 THR 4 19 33 10 30.3 -0.6 .
1 131 LYS 7 13 39 8 20.5 -1.2 >sigma
1 132 LEU 7 41 63 28 44.4 0.3 .
1 133 VAL 5 28 42 15 35.7 -0.2 .
1 134 PHE 7 61 69 34 49.3 0.6 .
1 135 ALA 3 30 26 14 53.8 0.9 .
1 136 LYS 7 16 20 8 40.0 0.1 .
1 137 PRO 5 17 24 13 54.2 1.0 .
1 138 ILE 6 53 59 26 44.1 0.3 .
1 139 TYR 6 22 23 12 52.2 0.8 .
1 140 ASN 6 20 38 10 26.3 -0.8 .
1 141 ASP 4 13 23 8 34.8 -0.3 .
1 142 PRO 5 13 13 6 46.2 0.4 .
1 143 SER 4 10 11 5 45.5 0.4 .
1 144 LEU 7 12 12 2 16.7 -1.4 >sigma
stop_
save_
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