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 |
|
|
534743 |
2lpx   |
18281 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lpx
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 170
_NOE_completeness_stats.Total_atom_count 2482
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 847
_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 23.4
_NOE_completeness_stats.Constraint_unexpanded_count 1376
_NOE_completeness_stats.Constraint_count 1378
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2100
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 122
_NOE_completeness_stats.Constraint_intraresidue_count 52
_NOE_completeness_stats.Constraint_surplus_count 9
_NOE_completeness_stats.Constraint_observed_count 1195
_NOE_completeness_stats.Constraint_expected_count 2094
_NOE_completeness_stats.Constraint_matched_count 490
_NOE_completeness_stats.Constraint_unmatched_count 705
_NOE_completeness_stats.Constraint_exp_nonobs_count 1604
_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 282 669 160 23.9 0.7 .
medium-range 339 439 104 23.7 0.3 .
long-range 574 986 226 22.9 -1.0 .
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 32 14 0 0 10 0 3 0 0 0 . 1 43.8 43.8
shell 2.00 2.50 220 97 0 0 63 0 21 0 7 0 . 6 44.1 44.0
shell 2.50 3.00 377 134 0 0 57 0 55 0 13 0 . 9 35.5 39.0
shell 3.00 3.50 548 92 0 0 7 0 51 0 27 0 . 7 16.8 28.6
shell 3.50 4.00 917 153 0 0 0 0 91 0 39 0 . 23 16.7 23.4
shell 4.00 4.50 1453 193 0 0 0 0 8 0 126 0 . 59 13.3 19.3
shell 4.50 5.00 2017 221 0 0 0 0 0 0 143 0 . 78 11.0 16.2
shell 5.00 5.50 2270 153 0 0 0 0 0 0 22 0 . 131 6.7 13.5
shell 5.50 6.00 2616 119 0 0 0 0 0 0 1 0 . 118 4.5 11.3
shell 6.00 6.50 2963 14 0 0 0 0 0 0 0 0 . 14 0.5 8.9
shell 6.50 7.00 3249 4 0 0 0 0 0 0 0 0 . 4 0.1 7.2
shell 7.00 7.50 3533 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 7.50 8.00 3799 1 0 0 0 0 0 0 0 0 . 1 0.0 5.0
shell 8.00 8.50 4163 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.50 9.00 4457 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
sums . . 32614 1195 0 0 137 0 229 0 378 0 . 451 . .
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 2 GLY 3 1 3 0 0.0 -1.6 >sigma
1 3 VAL 5 17 22 3 13.6 -0.6 .
1 4 TYR 6 3 8 2 25.0 0.1 .
1 5 THR 4 21 22 10 45.5 1.5 >sigma
1 6 TYR 6 8 15 4 26.7 0.3 .
1 7 GLU 5 13 17 6 35.3 0.9 .
1 8 ASN 6 15 14 8 57.1 2.4 >sigma
1 9 GLU 5 15 19 8 42.1 1.3 >sigma
1 10 PHE 7 18 23 6 26.1 0.2 .
1 11 THR 4 13 20 6 30.0 0.5 .
1 12 SER 4 17 22 8 36.4 0.9 .
1 13 ASP 4 15 17 8 47.1 1.7 >sigma
1 14 ILE 6 26 48 17 35.4 0.9 .
1 15 PRO 5 13 37 7 18.9 -0.3 .
1 16 ALA 3 20 30 10 33.3 0.7 .
1 17 PRO 5 13 28 3 10.7 -0.8 .
1 18 LYS 7 17 40 7 17.5 -0.4 .
1 19 LEU 7 25 55 12 21.8 -0.1 .
1 20 PHE 7 23 70 11 15.7 -0.5 .
1 21 LYS 7 9 24 4 16.7 -0.4 .
1 22 ALA 3 14 23 5 21.7 -0.1 .
1 23 PHE 7 29 50 15 30.0 0.5 .
1 24 VAL 5 23 42 15 35.7 0.9 .
1 25 LEU 7 11 21 2 9.5 -0.9 .
1 26 ASP 4 9 22 5 22.7 -0.0 .
1 27 ALA 3 12 28 8 28.6 0.4 .
1 28 ASP 4 12 18 6 33.3 0.7 .
1 29 ASN 6 13 14 4 28.6 0.4 .
1 30 LEU 7 12 55 0 0.0 -1.6 >sigma
1 31 ILE 6 20 36 6 16.7 -0.4 .
1 32 PRO 5 12 34 6 17.6 -0.4 .
1 33 LYS 7 16 24 6 25.0 0.1 .
1 34 ILE 6 24 51 13 25.5 0.2 .
1 35 ALA 3 23 20 11 55.0 2.2 >sigma
1 36 PRO 5 16 19 5 26.3 0.2 .
1 37 GLN 7 9 12 3 25.0 0.1 .
1 38 ALA 3 18 15 8 53.3 2.1 >sigma
1 39 VAL 5 29 34 15 44.1 1.5 >sigma
1 40 LYS 7 17 21 6 28.6 0.4 .
1 41 CYS 4 14 15 5 33.3 0.7 .
1 42 ALA 3 19 25 9 36.0 0.9 .
1 43 GLU 5 9 12 3 25.0 0.1 .
1 44 ILE 6 24 52 15 28.8 0.4 .
1 45 LEU 7 16 28 5 17.9 -0.3 .
1 46 GLU 5 19 22 8 36.4 0.9 .
1 47 GLY 3 16 19 10 52.6 2.0 >sigma
1 48 ASP 4 18 16 10 62.5 2.7 >sigma
1 49 GLY 3 16 21 9 42.9 1.4 >sigma
1 50 GLY 3 18 19 5 26.3 0.2 .
1 51 PRO 5 3 16 1 6.3 -1.1 >sigma
1 52 GLY 3 11 14 5 35.7 0.9 .
1 53 THR 4 36 49 19 38.8 1.1 >sigma
1 54 ILE 6 19 44 8 18.2 -0.3 .
1 55 LYS 7 15 61 7 11.5 -0.8 .
1 56 LYS 7 12 41 3 7.3 -1.1 >sigma
1 57 ILE 6 31 49 11 22.4 -0.0 .
1 58 THR 4 13 23 4 17.4 -0.4 .
1 59 PHE 7 26 29 10 34.5 0.8 .
1 60 GLY 3 4 8 1 12.5 -0.7 .
1 61 GLU 5 0 8 0 0.0 -1.6 >sigma
1 62 GLY 3 0 8 0 0.0 -1.6 >sigma
1 63 SER 4 0 7 0 0.0 -1.6 >sigma
1 64 HIS 6 0 8 0 0.0 -1.6 >sigma
1 65 TYR 6 0 8 0 0.0 -1.6 >sigma
1 66 GLY 3 6 8 1 12.5 -0.7 .
1 67 TYR 6 25 34 8 23.5 0.0 .
1 68 VAL 5 38 53 21 39.6 1.1 >sigma
1 69 LYS 7 18 68 8 11.8 -0.8 .
1 70 HIS 6 8 30 5 16.7 -0.4 .
1 71 LYS 7 16 42 7 16.7 -0.4 .
1 72 ILE 6 40 58 16 27.6 0.3 .
1 73 HIS 6 24 17 10 58.8 2.5 >sigma
1 74 SER 4 13 18 6 33.3 0.7 .
1 75 ILE 6 29 45 14 31.1 0.6 .
1 76 ASP 4 26 29 14 48.3 1.7 >sigma
1 77 LYS 7 20 29 3 10.3 -0.9 .
1 78 VAL 5 26 16 8 50.0 1.9 >sigma
1 79 ASN 6 30 25 10 40.0 1.2 >sigma
1 80 HIS 6 18 28 5 17.9 -0.3 .
1 81 THR 4 36 29 12 41.4 1.3 >sigma
1 82 TYR 6 35 56 19 33.9 0.8 .
1 83 SER 4 11 20 6 30.0 0.5 .
1 84 TYR 6 35 43 16 37.2 1.0 .
1 85 SER 4 17 22 8 36.4 0.9 .
1 86 LEU 7 36 59 18 30.5 0.5 .
1 87 ILE 6 19 59 8 13.6 -0.6 .
1 88 GLU 5 17 31 8 25.8 0.2 .
1 89 GLY 3 10 30 5 16.7 -0.4 .
1 90 ASP 4 17 12 3 25.0 0.1 .
1 91 ALA 3 13 15 3 20.0 -0.2 .
1 92 LEU 7 28 53 9 17.0 -0.4 .
1 93 SER 4 10 18 3 16.7 -0.4 .
1 94 GLU 5 1 8 1 12.5 -0.7 .
1 95 ASN 6 15 26 2 7.7 -1.0 >sigma
1 96 ILE 6 11 42 3 7.1 -1.1 >sigma
1 97 GLU 5 4 20 0 0.0 -1.6 >sigma
1 98 LYS 7 2 23 1 4.3 -1.3 >sigma
1 99 ILE 6 32 56 14 25.0 0.1 .
1 100 ASP 4 5 22 2 9.1 -0.9 .
1 101 TYR 6 24 41 16 39.0 1.1 >sigma
1 102 GLU 5 16 22 6 27.3 0.3 .
1 103 THR 4 20 28 7 25.0 0.1 .
1 104 LYS 7 20 34 5 14.7 -0.6 .
1 105 LEU 7 27 59 9 15.3 -0.5 .
1 106 VAL 5 15 35 4 11.4 -0.8 .
1 107 SER 4 19 22 8 36.4 0.9 .
1 108 ALA 3 23 17 8 47.1 1.7 >sigma
1 109 PRO 5 1 8 0 0.0 -1.6 >sigma
1 110 HIS 6 5 13 3 23.1 0.0 .
1 111 GLY 3 9 9 3 33.3 0.7 .
1 112 GLY 3 12 10 4 40.0 1.2 >sigma
1 113 THR 4 30 30 10 33.3 0.7 .
1 114 ILE 6 30 41 12 29.3 0.4 .
1 115 ILE 6 35 47 15 31.9 0.6 .
1 116 LYS 7 18 42 9 21.4 -0.1 .
1 117 THR 4 20 19 9 47.4 1.7 >sigma
1 118 THR 4 18 29 11 37.9 1.0 >sigma
1 119 SER 4 9 19 7 36.8 1.0 .
1 120 LYS 7 18 36 4 11.1 -0.8 .
1 121 TYR 6 14 30 2 6.7 -1.1 >sigma
1 122 HIS 6 0 20 0 0.0 -1.6 >sigma
1 123 THR 4 24 25 4 16.0 -0.5 .
1 124 LYS 7 13 22 2 9.1 -0.9 .
1 125 GLY 3 10 12 2 16.7 -0.4 .
1 126 ASP 4 7 5 1 20.0 -0.2 .
1 127 VAL 5 13 33 3 9.1 -0.9 .
1 128 GLU 5 10 9 2 22.2 -0.0 .
1 129 ILE 6 25 26 8 30.8 0.5 .
1 130 LYS 7 7 23 6 26.1 0.2 .
1 131 GLU 5 8 16 4 25.0 0.1 .
1 132 GLU 5 2 19 0 0.0 -1.6 >sigma
1 133 HIS 6 12 24 7 29.2 0.4 .
1 134 VAL 5 13 27 10 37.0 1.0 .
1 135 LYS 7 15 25 7 28.0 0.4 .
1 136 ALA 3 13 15 6 40.0 1.2 >sigma
1 137 GLY 3 5 13 2 15.4 -0.5 .
1 138 LYS 7 4 21 2 9.5 -0.9 .
1 139 GLU 5 14 18 6 33.3 0.7 .
1 140 LYS 7 9 18 5 27.8 0.3 .
1 141 ALA 3 5 17 3 17.6 -0.4 .
1 142 ALA 3 7 17 2 11.8 -0.8 .
1 143 HIS 6 11 17 3 17.6 -0.4 .
1 144 LEU 7 13 31 5 16.1 -0.5 .
1 145 PHE 7 17 30 6 20.0 -0.2 .
1 146 LYS 7 13 20 3 15.0 -0.5 .
1 147 LEU 7 9 36 4 11.1 -0.8 .
1 148 ILE 6 22 54 11 20.4 -0.2 .
1 149 GLU 5 9 28 2 7.1 -1.1 >sigma
1 150 GLY 3 3 15 0 0.0 -1.6 >sigma
1 151 TYR 6 16 26 3 11.5 -0.8 .
1 152 LEU 7 13 38 1 2.6 -1.4 >sigma
1 153 LYS 7 8 15 2 13.3 -0.7 .
1 154 ASP 4 2 13 2 15.4 -0.5 .
1 155 HIS 6 4 10 0 0.0 -1.6 >sigma
1 156 PRO 5 0 8 0 0.0 -1.6 >sigma
1 157 SER 4 0 8 0 0.0 -1.6 >sigma
1 158 GLU 5 0 9 0 0.0 -1.6 >sigma
1 159 TYR 6 0 10 0 0.0 -1.6 >sigma
1 160 ASN 6 0 5 0 0.0 -1.6 >sigma
stop_
save_
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