NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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493482 |
2l3s   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l3s
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 163
_NOE_completeness_stats.Total_atom_count 2530
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 900
_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 48.3
_NOE_completeness_stats.Constraint_unexpanded_count 2382
_NOE_completeness_stats.Constraint_count 2382
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2181
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 21
_NOE_completeness_stats.Constraint_intraresidue_count 399
_NOE_completeness_stats.Constraint_surplus_count 122
_NOE_completeness_stats.Constraint_observed_count 1840
_NOE_completeness_stats.Constraint_expected_count 2081
_NOE_completeness_stats.Constraint_matched_count 1005
_NOE_completeness_stats.Constraint_unmatched_count 835
_NOE_completeness_stats.Constraint_exp_nonobs_count 1076
_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 652 715 351 49.1 0.7 .
medium-range 269 312 144 46.2 -1.0 .
long-range 919 1054 510 48.4 0.3 .
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 21 13 0 5 1 0 0 0 7 0 . 0 61.9 61.9
shell 2.00 2.50 246 175 18 67 26 7 7 1 49 0 . 0 71.1 70.4
shell 2.50 3.00 396 212 0 38 74 14 24 4 58 0 . 0 53.5 60.3
shell 3.00 3.50 565 267 0 3 71 17 43 9 124 0 . 0 47.3 54.3
shell 3.50 4.00 853 338 0 0 31 14 91 17 185 0 . 0 39.6 48.3
shell 4.00 4.50 1397 411 0 0 0 7 101 17 286 0 . 0 29.4 40.7
shell 4.50 5.00 1866 305 0 0 0 0 17 10 278 0 . 0 16.3 32.2
shell 5.00 5.50 2318 116 0 0 0 0 0 2 113 1 . 0 5.0 24.0
shell 5.50 6.00 2640 2 0 0 0 0 0 0 2 0 . 0 0.1 17.9
shell 6.00 6.50 2982 1 0 0 0 0 0 0 1 0 . 0 0.0 13.9
shell 6.50 7.00 3372 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0
shell 7.00 7.50 3684 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0
shell 7.50 8.00 3974 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 8.00 8.50 4222 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 8.50 9.00 4595 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 33131 1840 18 113 203 59 283 60 1,103 1 . 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 VAL 5 3 4 2 50.0 0.3 .
1 2 GLU 5 12 21 8 38.1 -0.1 .
1 3 TYR 6 17 30 13 43.3 0.1 .
1 4 VAL 5 38 44 22 50.0 0.3 .
1 5 ARG 7 34 40 25 62.5 0.8 .
1 6 ALA 3 40 33 23 69.7 1.1 >sigma
1 7 LEU 7 31 35 20 57.1 0.6 .
1 8 PHE 7 20 37 10 27.0 -0.6 .
1 9 ASP 4 34 27 15 55.6 0.6 .
1 10 PHE 7 69 62 42 67.7 1.0 >sigma
1 11 ASN 6 19 19 13 68.4 1.1 >sigma
1 12 GLY 3 24 24 13 54.2 0.5 .
1 13 ASN 6 15 13 5 38.5 -0.1 .
1 14 ASP 4 18 11 7 63.6 0.9 .
1 15 ASP 4 10 8 6 75.0 1.3 >sigma
1 16 GLU 5 14 9 7 77.8 1.4 >sigma
1 17 ASP 4 38 23 16 69.6 1.1 >sigma
1 18 LEU 7 70 64 37 57.8 0.6 .
1 19 PRO 5 20 29 14 48.3 0.3 .
1 20 PHE 7 49 66 34 51.5 0.4 .
1 21 LYS 7 29 33 19 57.6 0.6 .
1 22 LYS 7 9 11 4 36.4 -0.2 .
1 23 GLY 3 12 16 8 50.0 0.3 .
1 24 ASP 4 21 18 13 72.2 1.2 >sigma
1 25 ILE 6 17 19 8 42.1 0.0 .
1 26 LEU 7 55 50 28 56.0 0.6 .
1 27 LYS 7 23 21 10 47.6 0.2 .
1 28 ILE 6 31 49 17 34.7 -0.3 .
1 29 ARG 7 13 19 9 47.4 0.2 .
1 30 ASP 4 13 21 9 42.9 0.0 .
1 31 LYS 7 13 24 10 41.7 0.0 .
1 32 PRO 5 3 18 2 11.1 -1.2 >sigma
1 33 GLU 5 22 26 13 50.0 0.3 .
1 34 GLU 5 13 17 11 64.7 0.9 .
1 35 GLN 7 24 39 17 43.6 0.1 .
1 36 TRP 10 61 58 37 63.8 0.9 .
1 37 TRP 10 52 59 30 50.8 0.4 .
1 38 ASN 6 27 24 11 45.8 0.2 .
1 39 ALA 3 32 32 18 56.3 0.6 .
1 40 GLU 5 26 29 18 62.1 0.8 .
1 41 ASP 4 27 38 20 52.6 0.4 .
1 42 MET 6 9 9 6 66.7 1.0 >sigma
1 43 ASP 4 17 24 12 50.0 0.3 .
1 44 GLY 3 16 14 10 71.4 1.2 >sigma
1 45 LYS 7 22 34 14 41.2 -0.0 .
1 46 ARG 7 19 19 10 52.6 0.4 .
1 47 GLY 3 24 20 15 75.0 1.3 >sigma
1 48 MET 6 33 29 13 44.8 0.1 .
1 49 ILE 6 33 65 17 26.2 -0.6 .
1 50 PRO 5 41 51 28 54.9 0.5 .
1 51 VAL 5 25 41 16 39.0 -0.1 .
1 52 PRO 5 15 48 12 25.0 -0.7 .
1 53 TYR 6 42 58 23 39.7 -0.1 .
1 54 VAL 5 45 47 26 55.3 0.5 .
1 55 GLU 5 30 24 19 79.2 1.5 >sigma
1 56 LYS 7 13 19 10 52.6 0.4 .
1 57 CYS 4 4 12 2 16.7 -1.0 .
1 58 ARG 7 0 7 0 0.0 -1.7 >sigma
1 59 PRO 5 0 10 0 0.0 -1.7 >sigma
1 60 SER 4 0 9 0 0.0 -1.7 >sigma
1 61 SER 4 0 8 0 0.0 -1.7 >sigma
1 62 ALA 3 0 7 0 0.0 -1.7 >sigma
1 63 SER 4 0 7 0 0.0 -1.7 >sigma
1 64 VAL 5 0 9 0 0.0 -1.7 >sigma
1 65 SER 4 0 9 0 0.0 -1.7 >sigma
1 66 THR 4 0 8 0 0.0 -1.7 >sigma
1 67 LEU 7 0 8 0 0.0 -1.7 >sigma
1 68 THR 4 0 8 0 0.0 -1.7 >sigma
1 69 GLY 3 0 7 0 0.0 -1.7 >sigma
1 70 GLY 3 0 6 0 0.0 -1.7 >sigma
1 71 ASN 6 0 7 0 0.0 -1.7 >sigma
1 72 GLN 7 0 9 0 0.0 -1.7 >sigma
1 73 ASP 4 0 9 0 0.0 -1.7 >sigma
1 74 SER 4 0 8 0 0.0 -1.7 >sigma
1 75 SER 4 0 8 0 0.0 -1.7 >sigma
1 76 HIS 6 0 8 0 0.0 -1.7 >sigma
1 77 PRO 5 0 9 0 0.0 -1.7 >sigma
1 78 GLN 7 0 8 0 0.0 -1.7 >sigma
1 79 PRO 5 0 10 0 0.0 -1.7 >sigma
1 80 LEU 7 0 7 0 0.0 -1.7 >sigma
1 81 GLY 3 0 7 0 0.0 -1.7 >sigma
1 82 GLY 3 0 6 0 0.0 -1.7 >sigma
1 83 PRO 5 0 8 0 0.0 -1.7 >sigma
1 84 GLU 5 0 10 0 0.0 -1.7 >sigma
1 85 PRO 5 0 8 0 0.0 -1.7 >sigma
1 86 GLY 3 1 6 0 0.0 -1.7 >sigma
1 87 PRO 5 2 8 0 0.0 -1.7 >sigma
1 88 TYR 6 0 8 0 0.0 -1.7 >sigma
1 89 ALA 3 1 6 1 16.7 -1.0 .
1 90 GLN 7 5 8 1 12.5 -1.2 >sigma
1 91 PRO 5 1 8 1 12.5 -1.2 >sigma
1 92 SER 4 9 9 4 44.4 0.1 .
1 93 ILE 6 7 8 5 62.5 0.8 .
1 94 ASN 6 10 7 4 57.1 0.6 .
1 95 THR 4 8 6 3 50.0 0.3 .
1 96 PRO 5 10 20 6 30.0 -0.5 .
1 97 LEU 7 10 17 6 35.3 -0.3 .
1 98 PRO 5 3 11 3 27.3 -0.6 .
1 99 ASN 6 8 8 6 75.0 1.3 >sigma
1 100 LEU 7 13 24 8 33.3 -0.3 .
1 101 GLN 7 5 11 2 18.2 -0.9 .
1 102 ASN 6 5 13 5 38.5 -0.1 .
1 103 GLY 3 11 20 9 45.0 0.1 .
1 104 PRO 5 46 51 25 49.0 0.3 .
1 105 PHE 7 32 48 23 47.9 0.3 .
1 106 TYR 6 51 44 32 72.7 1.2 >sigma
1 107 ALA 3 49 34 25 73.5 1.3 >sigma
1 108 ARG 7 53 55 24 43.6 0.1 .
1 109 VAL 5 73 62 38 61.3 0.8 .
1 110 ILE 6 51 49 28 57.1 0.6 .
1 111 GLN 7 45 30 24 80.0 1.5 >sigma
1 112 LYS 7 56 72 26 36.1 -0.2 .
1 113 ARG 7 29 49 20 40.8 -0.0 .
1 114 VAL 5 11 17 8 47.1 0.2 .
1 115 PRO 5 38 45 24 53.3 0.5 .
1 116 ASN 6 19 23 10 43.5 0.1 .
1 117 ALA 3 21 16 9 56.3 0.6 .
1 118 TYR 6 20 19 7 36.8 -0.2 .
1 119 ASP 4 38 24 15 62.5 0.8 .
1 120 LYS 7 15 16 8 50.0 0.3 .
1 121 THR 4 19 16 10 62.5 0.8 .
1 122 ALA 3 24 30 12 40.0 -0.1 .
1 123 LEU 7 87 67 38 56.7 0.6 .
1 124 ALA 3 30 28 17 60.7 0.8 .
1 125 LEU 7 64 71 34 47.9 0.2 .
1 126 GLU 5 22 23 14 60.9 0.8 .
1 127 VAL 5 57 31 25 80.6 1.6 >sigma
1 128 GLY 3 27 15 12 80.0 1.5 >sigma
1 129 GLU 5 41 31 26 83.9 1.7 >sigma
1 130 LEU 7 64 56 38 67.9 1.0 >sigma
1 131 VAL 5 87 55 41 74.5 1.3 >sigma
1 132 LYS 7 52 63 30 47.6 0.2 .
1 133 VAL 5 40 31 16 51.6 0.4 .
1 134 THR 4 31 46 19 41.3 -0.0 .
1 135 LYS 7 35 38 19 50.0 0.3 .
1 136 ILE 6 29 34 17 50.0 0.3 .
1 137 ASN 6 25 27 12 44.4 0.1 .
1 138 MET 6 25 28 12 42.9 0.0 .
1 139 SER 4 13 5 5 100.0 2.3 >sigma
1 140 GLY 3 13 10 6 60.0 0.7 .
1 141 GLN 7 13 22 8 36.4 -0.2 .
1 142 TRP 10 21 32 13 40.6 -0.0 .
1 143 GLU 5 45 31 23 74.2 1.3 >sigma
1 144 GLY 3 30 23 15 65.2 0.9 .
1 145 GLU 5 44 37 20 54.1 0.5 .
1 146 CYS 4 45 28 20 71.4 1.2 >sigma
1 147 ASN 6 11 16 5 31.3 -0.4 .
1 148 GLY 3 20 10 7 70.0 1.1 >sigma
1 149 LYS 7 46 41 21 51.2 0.4 .
1 150 ARG 7 37 43 16 37.2 -0.2 .
1 151 GLY 3 40 24 16 66.7 1.0 >sigma
1 152 HIS 6 26 22 15 68.2 1.1 >sigma
1 153 PHE 7 33 51 15 29.4 -0.5 .
1 154 PRO 5 10 19 6 31.6 -0.4 .
1 155 PHE 7 19 33 10 30.3 -0.5 .
1 156 THR 4 12 15 8 53.3 0.5 .
1 157 HIS 6 32 28 18 64.3 0.9 .
1 158 VAL 5 46 43 25 58.1 0.7 .
1 159 ARG 7 31 32 13 40.6 -0.0 .
1 160 LEU 7 35 29 14 48.3 0.3 .
1 161 LEU 7 39 39 20 51.3 0.4 .
1 162 ASP 4 8 7 4 57.1 0.6 .
1 163 GLN 7 10 21 8 38.1 -0.1 .
stop_
save_
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