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 |
|
|
433266 |
2ju5   |
15431 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ju5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 154
_NOE_completeness_stats.Total_atom_count 2292
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 821
_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 34.8
_NOE_completeness_stats.Constraint_unexpanded_count 1808
_NOE_completeness_stats.Constraint_count 1808
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1958
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 7
_NOE_completeness_stats.Constraint_intraresidue_count 481
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 1318
_NOE_completeness_stats.Constraint_expected_count 1956
_NOE_completeness_stats.Constraint_matched_count 680
_NOE_completeness_stats.Constraint_unmatched_count 638
_NOE_completeness_stats.Constraint_exp_nonobs_count 1276
_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 557 638 344 53.9 1.0 >sigma
medium-range 376 480 131 27.3 -0.4 .
long-range 385 838 205 24.5 -0.6 .
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 5 4 0 0 2 0 1 0 1 0 . 0 80.0 80.0
shell 2.00 2.50 214 123 0 37 15 28 3 0 18 21 . 1 57.5 58.0
shell 2.50 3.00 390 179 0 48 18 50 6 0 39 15 . 3 45.9 50.2
shell 3.00 3.50 498 150 0 3 12 36 2 0 60 33 . 4 30.1 41.2
shell 3.50 4.00 849 224 0 0 1 29 15 0 125 42 . 12 26.4 34.8
shell 4.00 4.50 1324 242 0 0 1 3 11 0 136 62 . 29 18.3 28.1
shell 4.50 5.00 1778 194 0 0 0 0 0 0 94 53 . 47 10.9 22.1
shell 5.00 5.50 2199 133 0 0 0 0 0 0 65 39 . 29 6.0 17.2
shell 5.50 6.00 2596 53 0 0 0 0 0 0 3 21 . 29 2.0 13.2
shell 6.00 6.50 2792 13 0 0 0 0 0 0 0 2 . 11 0.5 10.4
shell 6.50 7.00 3067 3 0 0 0 0 0 0 0 0 . 3 0.1 8.4
shell 7.00 7.50 3226 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 7.50 8.00 3626 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.00 8.50 3932 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.50 9.00 4253 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 30749 1318 0 88 49 146 38 0 541 288 . 168 . .
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 11 ALA 3 0 4 0 0.0 -1.7 >sigma
1 12 ARG 7 0 9 0 0.0 -1.7 >sigma
1 13 ARG 7 0 10 0 0.0 -1.7 >sigma
1 14 ARG 7 0 10 0 0.0 -1.7 >sigma
1 15 ALA 3 0 7 0 0.0 -1.7 >sigma
1 16 SER 4 0 6 0 0.0 -1.7 >sigma
1 17 GLY 3 0 6 0 0.0 -1.7 >sigma
1 18 GLU 5 0 7 0 0.0 -1.7 >sigma
1 19 ASN 6 0 9 0 0.0 -1.7 >sigma
1 20 LEU 7 0 9 0 0.0 -1.7 >sigma
1 21 GLN 7 0 10 0 0.0 -1.7 >sigma
1 22 GLN 7 0 9 0 0.0 -1.7 >sigma
1 23 THR 4 0 8 0 0.0 -1.7 >sigma
1 24 ARG 7 0 6 0 0.0 -1.7 >sigma
1 25 PRO 5 0 8 0 0.0 -1.7 >sigma
1 26 ILE 6 0 10 0 0.0 -1.7 >sigma
1 27 ALA 3 0 9 0 0.0 -1.7 >sigma
1 28 ALA 3 0 7 0 0.0 -1.7 >sigma
1 29 ALA 3 0 6 0 0.0 -1.7 >sigma
1 30 ASN 6 8 13 2 15.4 -0.9 .
1 31 LEU 7 46 48 22 45.8 0.6 .
1 32 GLN 7 17 9 8 88.9 2.7 >sigma
1 33 TRP 10 13 18 6 33.3 -0.0 .
1 34 GLU 5 16 20 9 45.0 0.5 .
1 35 SER 4 16 22 8 36.4 0.1 .
1 36 TYR 6 31 47 19 40.4 0.3 .
1 37 ALA 3 23 22 10 45.5 0.6 .
1 38 GLU 5 27 25 10 40.0 0.3 .
1 39 ALA 3 35 29 17 58.6 1.2 >sigma
1 40 LEU 7 34 52 18 34.6 0.0 .
1 41 GLU 5 23 21 8 38.1 0.2 .
1 42 HIS 6 17 18 6 33.3 -0.0 .
1 43 SER 4 21 33 11 33.3 -0.0 .
1 44 LYS 7 16 43 8 18.6 -0.8 .
1 45 GLN 7 14 18 10 55.6 1.1 >sigma
1 46 ASP 4 12 23 8 34.8 0.0 .
1 47 HIS 6 11 14 7 50.0 0.8 .
1 48 LYS 7 6 31 5 16.1 -0.9 .
1 49 PRO 5 13 34 7 20.6 -0.7 .
1 50 ILE 6 41 57 25 43.9 0.5 .
1 51 GLY 3 19 24 12 50.0 0.8 .
1 52 LEU 7 32 65 18 27.7 -0.3 .
1 53 PHE 7 30 61 14 23.0 -0.5 .
1 54 PHE 7 25 72 14 19.4 -0.7 .
1 55 THR 4 28 33 10 30.3 -0.2 .
1 56 GLY 3 17 24 10 41.7 0.4 .
1 57 SER 4 13 18 7 38.9 0.2 .
1 58 ASP 4 13 24 8 33.3 -0.0 .
1 59 TRP 10 26 32 11 34.4 0.0 .
1 60 CYS 4 17 14 5 35.7 0.1 .
1 61 MET 6 17 22 11 50.0 0.8 .
1 62 TRP 10 14 19 7 36.8 0.1 .
1 63 CYS 4 17 34 10 29.4 -0.2 .
1 64 ILE 6 36 30 17 56.7 1.1 >sigma
1 65 LYS 7 23 36 9 25.0 -0.4 .
1 66 MET 6 43 67 24 35.8 0.1 .
1 67 GLN 7 32 35 17 48.6 0.7 .
1 68 ASP 4 17 22 7 31.8 -0.1 .
1 69 GLN 7 18 23 7 30.4 -0.2 .
1 70 ILE 6 47 67 25 37.3 0.2 .
1 71 LEU 7 54 59 32 54.2 1.0 .
1 72 GLN 7 16 22 7 31.8 -0.1 .
1 73 SER 4 20 20 8 40.0 0.3 .
1 74 SER 4 11 12 6 50.0 0.8 .
1 75 GLU 5 21 25 11 44.0 0.5 .
1 76 PHE 7 26 58 17 29.3 -0.2 .
1 77 LYS 7 26 46 15 32.6 -0.1 .
1 78 HIS 6 18 13 8 61.5 1.3 >sigma
1 79 PHE 7 26 54 13 24.1 -0.5 .
1 80 ALA 3 39 35 25 71.4 1.8 >sigma
1 81 GLY 3 19 12 9 75.0 2.0 >sigma
1 82 VAL 5 25 16 8 50.0 0.8 .
1 83 HIS 6 22 30 10 33.3 -0.0 .
1 84 LEU 7 37 57 26 45.6 0.6 .
1 85 HIS 6 13 26 10 38.5 0.2 .
1 86 MET 6 25 40 15 37.5 0.2 .
1 87 VAL 5 41 49 31 63.3 1.4 >sigma
1 88 GLU 5 15 20 10 50.0 0.8 .
1 89 VAL 5 37 47 22 46.8 0.6 .
1 90 ASP 4 11 15 7 46.7 0.6 .
1 91 PHE 7 10 36 6 16.7 -0.8 .
1 92 PRO 5 1 29 1 3.4 -1.5 >sigma
1 93 GLN 7 15 20 7 35.0 0.0 .
1 94 LYS 7 10 13 5 38.5 0.2 .
1 95 ASN 6 6 13 3 23.1 -0.5 .
1 96 HIS 6 4 10 4 40.0 0.3 .
1 97 GLN 7 3 21 3 14.3 -1.0 .
1 98 PRO 5 0 16 0 0.0 -1.7 >sigma
1 99 GLU 5 9 17 4 23.5 -0.5 .
1 100 GLU 5 10 16 7 43.8 0.5 .
1 101 GLN 7 10 31 4 12.9 -1.0 >sigma
1 102 ARG 7 10 29 4 13.8 -1.0 .
1 103 GLN 7 19 18 8 44.4 0.5 .
1 104 LYS 7 20 34 9 26.5 -0.4 .
1 105 ASN 6 23 29 11 37.9 0.2 .
1 106 GLN 7 16 23 7 30.4 -0.2 .
1 107 GLU 5 13 14 6 42.9 0.4 .
1 108 LEU 7 29 52 15 28.8 -0.3 .
1 109 LYS 7 13 49 5 10.2 -1.2 >sigma
1 110 ALA 3 17 16 7 43.8 0.5 .
1 111 GLN 7 21 21 11 52.4 0.9 .
1 112 TYR 6 20 47 16 34.0 0.0 .
1 113 LYS 7 17 11 8 72.7 1.9 >sigma
1 114 VAL 5 33 42 18 42.9 0.4 .
1 115 THR 4 13 8 7 87.5 2.6 >sigma
1 116 GLY 3 8 9 6 66.7 1.6 >sigma
1 117 PHE 7 6 29 3 10.3 -1.2 >sigma
1 118 PRO 5 8 45 5 11.1 -1.1 >sigma
1 119 GLU 5 18 27 6 22.2 -0.6 .
1 120 LEU 7 49 55 20 36.4 0.1 .
1 121 VAL 5 43 50 22 44.0 0.5 .
1 122 PHE 7 39 67 18 26.9 -0.4 .
1 123 ILE 6 41 57 24 42.1 0.4 .
1 124 ASP 4 28 28 16 57.1 1.1 >sigma
1 125 ALA 3 20 31 10 32.3 -0.1 .
1 126 GLU 5 9 20 7 35.0 0.0 .
1 127 GLY 3 15 18 9 50.0 0.8 .
1 128 LYS 7 15 23 9 39.1 0.2 .
1 129 GLN 7 15 25 9 36.0 0.1 .
1 130 LEU 7 39 47 19 40.4 0.3 .
1 131 ALA 3 24 34 15 44.1 0.5 .
1 132 ARG 7 23 32 12 37.5 0.2 .
1 133 MET 6 30 39 14 35.9 0.1 .
1 134 GLY 3 13 13 6 46.2 0.6 .
1 135 PHE 7 13 34 6 17.6 -0.8 .
1 136 GLU 5 10 11 5 45.5 0.6 .
1 137 PRO 5 9 12 4 33.3 -0.0 .
1 138 GLY 3 8 8 5 62.5 1.4 >sigma
1 139 GLY 3 12 10 4 40.0 0.3 .
1 140 GLY 3 13 25 5 20.0 -0.7 .
1 141 ALA 3 28 21 13 61.9 1.4 >sigma
1 142 ALA 3 21 17 10 58.8 1.2 >sigma
1 143 TYR 6 27 50 10 20.0 -0.7 .
1 144 VAL 5 55 47 21 44.7 0.5 .
1 145 SER 4 16 20 10 50.0 0.8 .
1 146 LYS 7 19 20 6 30.0 -0.2 .
1 147 VAL 5 43 55 20 36.4 0.1 .
1 148 LYS 7 25 44 13 29.5 -0.2 .
1 149 SER 4 15 12 7 58.3 1.2 >sigma
1 150 ALA 3 18 20 10 50.0 0.8 .
1 151 LEU 7 48 67 24 35.8 0.1 .
1 152 LYS 7 15 12 8 66.7 1.6 >sigma
1 153 LEU 7 25 35 13 37.1 0.2 .
1 154 ARG 7 5 3 3 100.0 3.2 >sigma
stop_
save_
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