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 |
|
|
650665 |
6twe   |
19984 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6twe
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 173
_NOE_completeness_stats.Total_atom_count 2634
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 927
_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 40.7
_NOE_completeness_stats.Constraint_unexpanded_count 1148
_NOE_completeness_stats.Constraint_count 1148
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1376
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 3
_NOE_completeness_stats.Constraint_intraresidue_count 383
_NOE_completeness_stats.Constraint_surplus_count 27
_NOE_completeness_stats.Constraint_observed_count 735
_NOE_completeness_stats.Constraint_expected_count 1352
_NOE_completeness_stats.Constraint_matched_count 550
_NOE_completeness_stats.Constraint_unmatched_count 185
_NOE_completeness_stats.Constraint_exp_nonobs_count 802
_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 394 611 338 55.3 1.0 >sigma
medium-range 94 222 55 24.8 -0.7 .
long-range 247 519 157 30.3 -0.4 .
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 136 103 0 1 81 18 2 0 0 0 . 1 75.7 75.7
shell 2.50 3.00 240 140 0 1 49 32 26 15 11 2 . 4 58.3 64.6
shell 3.00 3.50 367 156 0 0 13 56 43 15 13 1 . 15 42.5 53.7
shell 3.50 4.00 609 151 0 0 1 16 51 34 17 13 . 19 24.8 40.7
shell 4.00 4.50 1193 95 0 0 0 2 15 21 19 12 . 26 8.0 25.3
shell 4.50 5.00 1655 43 0 0 0 1 4 7 10 5 . 16 2.6 16.4
shell 5.00 5.50 2004 26 0 0 0 0 0 3 10 5 . 8 1.3 11.5
shell 5.50 6.00 2455 12 0 0 0 0 0 0 1 7 . 4 0.5 8.4
shell 6.00 6.50 2709 2 0 0 0 0 0 0 0 1 . 1 0.1 6.4
shell 6.50 7.00 3006 5 0 0 0 0 1 0 0 0 . 4 0.2 5.1
shell 7.00 7.50 3329 1 0 0 0 0 0 0 0 0 . 1 0.0 4.1
shell 7.50 8.00 3698 1 0 0 0 0 0 0 0 0 . 1 0.0 3.4
shell 8.00 8.50 3880 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
shell 8.50 9.00 4435 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
sums . . 29716 735 0 2 144 125 142 95 81 46 . 100 . .
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 HIS 6 0 3 0 0.0 -2.3 >sigma
1 2 GLY 3 4 13 3 23.1 -1.1 >sigma
1 3 PHE 7 12 13 9 69.2 1.4 >sigma
1 4 ILE 6 15 25 12 48.0 0.3 .
1 5 GLU 5 8 22 6 27.3 -0.8 .
1 6 LYS 7 10 21 9 42.9 -0.0 .
1 7 PRO 5 6 20 5 25.0 -1.0 .
1 8 GLY 3 8 8 7 87.5 2.4 >sigma
1 9 SER 4 6 6 4 66.7 1.3 >sigma
1 10 ARG 7 8 11 8 72.7 1.6 >sigma
1 11 ALA 3 10 14 9 64.3 1.1 >sigma
1 12 ALA 3 9 17 7 41.2 -0.1 .
1 13 LEU 7 13 17 9 52.9 0.5 .
1 14 CYS 4 10 14 9 64.3 1.1 >sigma
1 15 SER 4 12 15 11 73.3 1.6 >sigma
1 16 GLU 5 12 9 6 66.7 1.3 >sigma
1 17 ALA 3 13 13 9 69.2 1.4 >sigma
1 18 PHE 7 9 10 7 70.0 1.4 >sigma
1 19 GLY 3 9 10 6 60.0 0.9 .
1 20 PHE 7 8 6 5 83.3 2.1 >sigma
1 21 LEU 7 8 8 5 62.5 1.0 >sigma
1 22 ASN 6 8 7 4 57.1 0.7 .
1 23 LEU 7 6 7 6 85.7 2.3 >sigma
1 24 ASN 6 8 7 7 100.0 3.0 >sigma
1 25 CYS 4 8 10 7 70.0 1.4 >sigma
1 26 GLY 3 7 9 7 77.8 1.8 >sigma
1 27 SER 4 5 8 5 62.5 1.0 >sigma
1 28 VAL 5 6 13 4 30.8 -0.6 .
1 29 MET 6 6 16 6 37.5 -0.3 .
1 30 TYR 6 7 15 5 33.3 -0.5 .
1 31 GLU 5 5 16 5 31.3 -0.6 .
1 32 PRO 5 2 12 2 16.7 -1.4 >sigma
1 33 GLN 7 8 8 4 50.0 0.4 .
1 34 SER 4 8 10 4 40.0 -0.2 .
1 35 LEU 7 7 6 4 66.7 1.3 >sigma
1 36 GLU 5 6 13 4 30.8 -0.6 .
1 37 ALA 3 12 13 9 69.2 1.4 >sigma
1 38 LYS 7 6 9 5 55.6 0.7 .
1 39 LYS 7 6 11 6 54.5 0.6 .
1 40 GLY 3 4 7 3 42.9 -0.0 .
1 41 PHE 7 2 9 0 0.0 -2.3 >sigma
1 42 PRO 5 1 10 0 0.0 -2.3 >sigma
1 43 HIS 6 4 9 2 22.2 -1.1 >sigma
1 44 SER 4 3 9 3 33.3 -0.5 .
1 45 GLY 3 2 6 2 33.3 -0.5 .
1 46 PRO 5 2 6 2 33.3 -0.5 .
1 47 ALA 3 6 7 3 42.9 -0.0 .
1 48 ASP 4 6 6 5 83.3 2.1 >sigma
1 49 GLY 3 6 8 4 50.0 0.4 .
1 50 GLN 7 9 16 7 43.8 0.0 .
1 51 ILE 6 10 13 7 53.8 0.6 .
1 52 ALA 3 7 12 6 50.0 0.4 .
1 53 SER 4 1 9 1 11.1 -1.7 >sigma
1 54 ALA 3 9 18 8 44.4 0.1 .
1 55 GLY 3 6 10 5 50.0 0.4 .
1 56 GLY 3 7 12 6 50.0 0.4 .
1 57 LEU 7 14 21 11 52.4 0.5 .
1 58 PHE 7 12 18 7 38.9 -0.2 .
1 59 GLY 3 6 14 4 28.6 -0.8 .
1 60 GLY 3 10 13 7 53.8 0.6 .
1 61 ILE 6 14 20 7 35.0 -0.4 .
1 62 LEU 7 5 17 5 29.4 -0.7 .
1 63 ASP 4 12 15 9 60.0 0.9 .
1 64 GLN 7 10 15 7 46.7 0.2 .
1 65 GLN 7 4 8 4 50.0 0.4 .
1 66 SER 4 9 19 7 36.8 -0.3 .
1 67 GLU 5 5 8 4 50.0 0.4 .
1 68 ASN 6 8 10 6 60.0 0.9 .
1 69 ARG 7 13 19 9 47.4 0.2 .
1 70 TRP 10 12 7 4 57.1 0.7 .
1 71 PHE 7 12 14 6 42.9 -0.0 .
1 72 LYS 7 5 15 5 33.3 -0.5 .
1 73 HIS 6 8 15 6 40.0 -0.2 .
1 74 ILE 6 5 16 3 18.8 -1.3 >sigma
1 75 MET 6 13 28 11 39.3 -0.2 .
1 76 THR 4 6 14 6 42.9 -0.0 .
1 77 GLY 3 6 14 5 35.7 -0.4 .
1 78 GLY 3 8 13 7 53.8 0.6 .
1 79 GLU 5 9 16 8 50.0 0.4 .
1 80 HIS 6 15 27 13 48.1 0.3 .
1 81 THR 4 12 12 9 75.0 1.7 >sigma
1 82 PHE 7 23 34 16 47.1 0.2 .
1 83 THR 4 13 25 10 40.0 -0.2 .
1 84 TRP 10 15 30 11 36.7 -0.3 .
1 85 THR 4 10 19 9 47.4 0.2 .
1 86 TYR 6 11 18 8 44.4 0.1 .
1 87 THR 4 6 10 5 50.0 0.4 .
1 88 ALA 3 3 8 2 25.0 -1.0 .
1 89 PRO 5 0 5 0 0.0 -2.3 >sigma
1 90 HIS 6 0 8 0 0.0 -2.3 >sigma
1 91 ASN 6 0 6 0 0.0 -2.3 >sigma
1 92 THR 4 10 23 9 39.1 -0.2 .
1 93 SER 4 7 17 7 41.2 -0.1 .
1 94 GLN 7 10 27 9 33.3 -0.5 .
1 95 TRP 10 15 30 11 36.7 -0.3 .
1 96 HIS 6 18 29 12 41.4 -0.1 .
1 97 TYR 6 21 27 13 48.1 0.3 .
1 98 TYR 6 24 42 16 38.1 -0.3 .
1 99 ILE 6 18 39 13 33.3 -0.5 .
1 100 THR 4 13 19 11 57.9 0.8 .
1 101 LYS 7 2 11 2 18.2 -1.3 >sigma
1 102 LYS 7 2 7 2 28.6 -0.8 .
1 103 GLY 3 3 7 2 28.6 -0.8 .
1 104 TRP 10 7 11 3 27.3 -0.8 .
1 105 ASP 4 3 15 2 13.3 -1.6 >sigma
1 106 PRO 5 4 10 2 20.0 -1.2 >sigma
1 107 ASP 4 6 9 4 44.4 0.1 .
1 108 LYS 7 6 19 3 15.8 -1.4 >sigma
1 109 PRO 5 6 19 4 21.1 -1.2 >sigma
1 110 LEU 7 14 19 7 36.8 -0.3 .
1 111 LYS 7 7 17 5 29.4 -0.7 .
1 112 ARG 7 6 18 4 22.2 -1.1 >sigma
1 113 ALA 3 8 19 7 36.8 -0.3 .
1 114 ASP 4 5 11 3 27.3 -0.8 .
1 115 PHE 7 8 12 3 25.0 -1.0 .
1 116 GLU 5 6 20 6 30.0 -0.7 .
1 117 LEU 7 12 30 10 33.3 -0.5 .
1 118 ILE 6 10 35 6 17.1 -1.4 >sigma
1 119 GLY 3 11 13 8 61.5 1.0 .
1 120 ALA 3 10 18 9 50.0 0.4 .
1 121 VAL 5 13 20 7 35.0 -0.4 .
1 122 PRO 5 6 15 5 33.3 -0.5 .
1 123 HIS 6 8 14 8 57.1 0.7 .
1 124 ASP 4 4 6 4 66.7 1.3 >sigma
1 125 GLY 3 4 8 4 50.0 0.4 .
1 126 SER 4 0 6 0 0.0 -2.3 >sigma
1 127 PRO 5 5 10 5 50.0 0.4 .
1 128 ALA 3 6 9 6 66.7 1.3 >sigma
1 129 SER 4 5 11 5 45.5 0.1 .
1 130 ARG 7 5 8 4 50.0 0.4 .
1 131 ASN 6 8 9 7 77.8 1.8 >sigma
1 132 LEU 7 10 20 6 30.0 -0.7 .
1 133 SER 4 11 13 8 61.5 1.0 .
1 134 HIS 6 12 13 7 53.8 0.6 .
1 135 HIS 6 11 12 8 66.7 1.3 >sigma
1 136 ILE 6 21 34 13 38.2 -0.3 .
1 137 TYR 6 14 23 8 34.8 -0.4 .
1 138 ILE 6 10 39 8 20.5 -1.2 >sigma
1 139 PRO 5 2 15 2 13.3 -1.6 >sigma
1 140 GLU 5 3 14 3 21.4 -1.1 >sigma
1 141 ASP 4 3 7 2 28.6 -0.8 .
1 142 ARG 7 6 7 4 57.1 0.7 .
1 143 LEU 7 12 28 6 21.4 -1.1 >sigma
1 144 GLY 3 9 8 5 62.5 1.0 >sigma
1 145 TYR 6 10 13 6 46.2 0.2 .
1 146 HIS 6 8 14 7 50.0 0.4 .
1 147 VAL 5 14 33 13 39.4 -0.2 .
1 148 ILE 6 14 38 9 23.7 -1.0 >sigma
1 149 LEU 7 18 29 10 34.5 -0.4 .
1 150 ALA 3 13 21 8 38.1 -0.3 .
1 151 VAL 5 21 26 15 57.7 0.8 .
1 152 TRP 10 12 23 11 47.8 0.3 .
1 153 ASP 4 9 18 8 44.4 0.1 .
1 154 VAL 5 11 28 10 35.7 -0.4 .
1 155 ALA 3 9 18 9 50.0 0.4 .
1 156 ASP 4 7 14 7 50.0 0.4 .
1 157 THR 4 8 18 7 38.9 -0.2 .
1 158 GLU 5 6 9 6 66.7 1.3 >sigma
1 159 ASN 6 9 17 8 47.1 0.2 .
1 160 ALA 3 14 16 11 68.8 1.4 >sigma
1 161 PHE 7 8 22 7 31.8 -0.6 .
1 162 TYR 6 18 19 11 57.9 0.8 .
1 163 GLN 7 11 15 9 60.0 0.9 .
1 164 VAL 5 8 22 5 22.7 -1.1 >sigma
1 165 ILE 6 11 26 8 30.8 -0.6 .
1 166 ASP 4 7 16 7 43.8 0.0 .
1 167 VAL 5 10 32 9 28.1 -0.8 .
1 168 ASP 4 12 21 10 47.6 0.2 .
1 169 LEU 7 10 34 8 23.5 -1.0 >sigma
1 170 VAL 5 10 36 10 27.8 -0.8 .
1 171 ASN 6 6 15 5 33.3 -0.5 .
1 172 LYS 7 6 6 3 50.0 0.4 .
stop_
save_
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