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 |
|
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406824 |
1xsa   |
6330 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1xsa
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 33
_NOE_completeness_stats.Residue_count 153
_NOE_completeness_stats.Total_atom_count 2453
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 853
_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 44.7
_NOE_completeness_stats.Constraint_unexpanded_count 1972
_NOE_completeness_stats.Constraint_count 1972
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2704
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 62
_NOE_completeness_stats.Constraint_intraresidue_count 15
_NOE_completeness_stats.Constraint_surplus_count 90
_NOE_completeness_stats.Constraint_observed_count 1805
_NOE_completeness_stats.Constraint_expected_count 2623
_NOE_completeness_stats.Constraint_matched_count 1172
_NOE_completeness_stats.Constraint_unmatched_count 633
_NOE_completeness_stats.Constraint_exp_nonobs_count 1451
_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 511 689 336 48.8 1.0 >sigma
medium-range 393 529 230 43.5 -0.5 .
long-range 901 1405 606 43.1 -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 51 42 0 13 10 9 2 5 1 2 . 0 82.4 82.4
shell 2.00 2.50 384 249 2 32 84 57 38 18 13 5 . 0 64.8 66.9
shell 2.50 3.00 487 288 0 34 52 66 56 33 17 30 . 0 59.1 62.8
shell 3.00 3.50 650 275 0 3 50 53 62 41 36 30 . 0 42.3 54.3
shell 3.50 4.00 1051 318 0 0 9 82 64 58 37 68 . 0 30.3 44.7
shell 4.00 4.50 1675 328 0 0 0 5 79 69 53 122 . 0 19.6 34.9
shell 4.50 5.00 2274 178 0 0 0 0 9 40 40 88 . 1 7.8 25.5
shell 5.00 5.50 2633 100 0 0 0 0 1 6 30 63 . 0 3.8 19.3
shell 5.50 6.00 3056 26 0 0 0 0 0 2 2 22 . 0 0.9 14.7
shell 6.00 6.50 3415 1 0 0 0 0 0 0 0 1 . 0 0.0 11.5
shell 6.50 7.00 4014 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 7.00 7.50 4295 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.50 8.00 4654 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.00 8.50 5045 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 5416 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
sums . . 39100 1805 2 82 205 272 311 272 229 431 . 1 . .
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 2 0 0.0 -2.5 >sigma
1 2 PRO 5 0 6 0 0.0 -2.5 >sigma
1 3 LEU 7 5 13 3 23.1 -1.1 >sigma
1 4 GLY 3 4 15 2 13.3 -1.7 >sigma
1 5 SER 4 3 8 3 37.5 -0.3 .
1 6 MET 6 10 10 6 60.0 1.0 >sigma
1 7 ALA 3 21 21 11 52.4 0.6 .
1 8 LEU 7 19 19 7 36.8 -0.3 .
1 9 ARG 7 19 31 11 35.5 -0.4 .
1 10 ALA 3 32 34 22 64.7 1.3 >sigma
1 11 CYS 4 27 39 20 51.3 0.5 .
1 12 GLY 3 19 31 9 29.0 -0.8 .
1 13 LEU 7 42 65 26 40.0 -0.1 .
1 14 ILE 6 34 54 22 40.7 -0.1 .
1 15 ILE 6 45 71 34 47.9 0.3 .
1 16 PHE 7 38 76 27 35.5 -0.4 .
1 17 ARG 7 19 42 9 21.4 -1.2 >sigma
1 18 ARG 7 15 39 11 28.2 -0.8 .
1 19 CYS 4 19 25 13 52.0 0.6 .
1 20 LEU 7 12 14 6 42.9 0.0 .
1 21 ILE 6 15 25 10 40.0 -0.1 .
1 22 PRO 5 16 27 10 37.0 -0.3 .
1 23 LYS 7 19 26 11 42.3 -0.0 .
1 24 VAL 5 21 20 12 60.0 1.0 >sigma
1 25 ASP 4 14 16 10 62.5 1.2 >sigma
1 26 ASN 6 14 18 8 44.4 0.1 .
1 27 ASN 6 14 23 11 47.8 0.3 .
1 28 ALA 3 23 27 16 59.3 1.0 .
1 29 ILE 6 40 57 27 47.4 0.3 .
1 30 GLU 5 7 26 5 19.2 -1.4 >sigma
1 31 PHE 7 34 70 24 34.3 -0.5 .
1 32 LEU 7 62 74 43 58.1 0.9 .
1 33 LEU 7 46 67 30 44.8 0.1 .
1 34 LEU 7 52 74 35 47.3 0.3 .
1 35 GLN 7 15 40 10 25.0 -1.0 >sigma
1 36 ALA 3 15 23 11 47.8 0.3 .
1 37 SER 4 14 17 5 29.4 -0.8 .
1 38 ASP 4 9 7 5 71.4 1.7 >sigma
1 39 GLY 3 6 11 3 27.3 -0.9 .
1 40 ILE 6 10 24 8 33.3 -0.5 .
1 41 HIS 6 5 17 2 11.8 -1.8 >sigma
1 42 HIS 6 9 24 9 37.5 -0.3 .
1 43 TRP 10 34 76 22 28.9 -0.8 .
1 44 THR 4 15 29 13 44.8 0.1 .
1 45 PRO 5 7 38 6 15.8 -1.6 >sigma
1 46 PRO 5 20 59 18 30.5 -0.7 .
1 47 LYS 7 21 47 14 29.8 -0.8 .
1 48 GLY 3 11 16 9 56.3 0.8 .
1 49 HIS 6 28 32 17 53.1 0.6 .
1 50 VAL 5 26 37 13 35.1 -0.4 .
1 51 GLU 5 10 27 7 25.9 -1.0 .
1 52 PRO 5 10 18 6 33.3 -0.5 .
1 53 GLY 3 4 11 4 36.4 -0.4 .
1 54 GLU 5 16 26 9 34.6 -0.5 .
1 55 ASP 4 27 22 19 86.4 2.6 >sigma
1 56 ASP 4 19 24 14 58.3 0.9 .
1 57 LEU 7 51 59 31 52.5 0.6 .
1 58 GLU 5 27 31 19 61.3 1.1 >sigma
1 59 THR 4 32 46 23 50.0 0.4 .
1 60 ALA 3 33 44 25 56.8 0.8 .
1 61 LEU 7 37 59 26 44.1 0.1 .
1 62 ARG 7 18 24 11 45.8 0.2 .
1 63 ALA 3 26 33 18 54.5 0.7 .
1 64 THR 4 37 46 29 63.0 1.2 >sigma
1 65 GLN 7 26 26 12 46.2 0.2 .
1 66 GLU 5 12 21 7 33.3 -0.5 .
1 67 GLU 5 10 41 6 14.6 -1.6 >sigma
1 68 ALA 3 32 39 24 61.5 1.1 >sigma
1 69 GLY 3 13 20 8 40.0 -0.1 .
1 70 ILE 6 67 73 41 56.2 0.8 .
1 71 GLU 5 28 26 12 46.2 0.2 .
1 72 ALA 3 31 25 19 76.0 2.0 >sigma
1 73 GLY 3 12 11 7 63.6 1.2 >sigma
1 74 GLN 7 28 41 14 34.1 -0.5 .
1 75 LEU 7 62 68 37 54.4 0.7 .
1 76 THR 4 24 23 14 60.9 1.1 >sigma
1 77 ILE 6 50 47 29 61.7 1.1 >sigma
1 78 ILE 6 45 58 32 55.2 0.7 .
1 79 GLU 5 14 27 10 37.0 -0.3 .
1 80 GLY 3 9 14 7 50.0 0.4 .
1 81 PHE 7 21 40 12 30.0 -0.7 .
1 82 LYS 7 31 37 22 59.5 1.0 .
1 83 ARG 7 19 24 13 54.2 0.7 .
1 84 GLU 5 21 28 12 42.9 0.0 .
1 85 LEU 7 47 68 32 47.1 0.3 .
1 86 ASN 6 24 32 15 46.9 0.3 .
1 87 TYR 6 26 35 15 42.9 0.0 .
1 88 VAL 5 13 28 6 21.4 -1.2 >sigma
1 89 ALA 3 10 22 6 27.3 -0.9 .
1 90 ARG 7 2 12 2 16.7 -1.5 >sigma
1 91 ASN 6 3 13 1 7.7 -2.1 >sigma
1 92 LYS 7 0 14 0 0.0 -2.5 >sigma
1 93 PRO 5 6 18 3 16.7 -1.5 >sigma
1 94 LYS 7 0 16 0 0.0 -2.5 >sigma
1 95 THR 4 23 34 15 44.1 0.1 .
1 96 VAL 5 41 60 29 48.3 0.3 .
1 97 ILE 6 54 68 36 52.9 0.6 .
1 98 TYR 6 34 57 24 42.1 -0.0 .
1 99 TRP 10 66 81 39 48.1 0.3 .
1 100 LEU 7 36 71 26 36.6 -0.3 .
1 101 ALA 3 41 44 30 68.2 1.5 >sigma
1 102 GLU 5 24 40 14 35.0 -0.4 .
1 103 VAL 5 59 59 36 61.0 1.1 >sigma
1 104 LYS 7 16 21 6 28.6 -0.8 .
1 105 ASP 4 26 26 17 65.4 1.3 >sigma
1 106 TYR 6 19 25 11 44.0 0.1 .
1 107 ASP 4 14 10 7 70.0 1.6 >sigma
1 108 VAL 5 52 53 37 69.8 1.6 >sigma
1 109 GLU 5 14 15 9 60.0 1.0 >sigma
1 110 ILE 6 59 60 41 68.3 1.5 >sigma
1 111 ARG 7 26 22 12 54.5 0.7 .
1 112 LEU 7 39 50 26 52.0 0.6 .
1 113 SER 4 5 10 2 20.0 -1.3 >sigma
1 114 HIS 6 7 5 2 40.0 -0.1 .
1 115 GLU 5 11 12 5 41.7 -0.1 .
1 116 HIS 6 29 43 18 41.9 -0.0 .
1 117 GLN 7 6 22 2 9.1 -2.0 >sigma
1 118 ALA 3 25 25 18 72.0 1.7 >sigma
1 119 TYR 6 46 55 33 60.0 1.0 >sigma
1 120 ARG 7 34 43 25 58.1 0.9 .
1 121 TRP 10 44 66 30 45.5 0.2 .
1 122 LEU 7 59 58 36 62.1 1.2 >sigma
1 123 GLY 3 10 19 5 26.3 -1.0 .
1 124 LEU 7 41 54 26 48.1 0.3 .
1 125 GLU 5 18 26 11 42.3 -0.0 .
1 126 GLU 5 33 41 21 51.2 0.5 .
1 127 ALA 3 34 42 25 59.5 1.0 >sigma
1 128 CYS 4 14 27 11 40.7 -0.1 .
1 129 GLN 7 17 24 8 33.3 -0.5 .
1 130 LEU 7 45 58 27 46.6 0.2 .
1 131 ALA 3 19 35 15 42.9 0.0 .
1 132 GLN 7 7 13 5 38.5 -0.2 .
1 133 PHE 7 10 51 8 15.7 -1.6 >sigma
1 134 LYS 7 4 18 3 16.7 -1.5 >sigma
1 135 GLU 5 11 35 8 22.9 -1.2 >sigma
1 136 MET 6 32 63 26 41.3 -0.1 .
1 137 LYS 7 11 31 7 22.6 -1.2 >sigma
1 138 ALA 3 19 25 13 52.0 0.6 .
1 139 ALA 3 25 35 18 51.4 0.5 .
1 140 LEU 7 41 62 33 53.2 0.6 .
1 141 GLN 7 33 33 21 63.6 1.2 >sigma
1 142 GLU 5 18 27 12 44.4 0.1 .
1 143 GLY 3 13 24 8 33.3 -0.5 .
1 144 HIS 6 24 42 17 40.5 -0.1 .
1 145 GLN 7 16 18 11 61.1 1.1 >sigma
1 146 PHE 7 24 43 19 44.2 0.1 .
1 147 LEU 7 50 66 31 47.0 0.3 .
1 148 CYS 4 15 14 8 57.1 0.9 .
1 149 SER 4 16 13 5 38.5 -0.2 .
1 150 ILE 6 37 46 23 50.0 0.4 .
1 151 GLU 5 11 16 9 56.3 0.8 .
1 152 ALA 3 14 25 6 24.0 -1.1 >sigma
1 153 LEU 7 1 6 0 0.0 -2.5 >sigma
stop_
save_
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