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 |
|
|
440623 |
2k8v   |
15964 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k8v
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 40
_NOE_completeness_stats.Residue_count 157
_NOE_completeness_stats.Total_atom_count 2450
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 858
_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 26.3
_NOE_completeness_stats.Constraint_unexpanded_count 1305
_NOE_completeness_stats.Constraint_count 1341
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2049
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 58
_NOE_completeness_stats.Constraint_intraresidue_count 201
_NOE_completeness_stats.Constraint_surplus_count 62
_NOE_completeness_stats.Constraint_observed_count 1020
_NOE_completeness_stats.Constraint_expected_count 2016
_NOE_completeness_stats.Constraint_matched_count 531
_NOE_completeness_stats.Constraint_unmatched_count 489
_NOE_completeness_stats.Constraint_exp_nonobs_count 1485
_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 386 714 254 35.6 0.8 .
medium-range 290 440 129 29.3 0.2 .
long-range 344 862 148 17.2 -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 23 8 0 0 0 3 0 1 0 0 . 4 34.8 34.8
shell 2.00 2.50 159 72 0 2 0 18 0 33 0 0 . 19 45.3 44.0
shell 2.50 3.00 328 109 0 0 0 15 0 62 0 0 . 32 33.2 37.1
shell 3.00 3.50 585 172 0 0 0 8 0 79 0 0 . 85 29.4 33.0
shell 3.50 4.00 921 170 0 0 0 6 0 57 0 0 . 107 18.5 26.3
shell 4.00 4.50 1379 159 0 0 0 0 0 48 0 0 . 111 11.5 20.3
shell 4.50 5.00 1913 131 0 0 0 0 0 17 0 0 . 114 6.8 15.5
shell 5.00 5.50 2349 104 0 1 0 0 0 0 0 0 . 103 4.4 12.1
shell 5.50 6.00 2855 72 0 1 0 0 0 2 0 0 . 69 2.5 9.5
shell 6.00 6.50 3109 13 0 0 0 0 0 0 0 0 . 13 0.4 7.4
shell 6.50 7.00 3452 2 0 0 0 0 0 0 0 0 . 2 0.1 5.9
shell 7.00 7.50 3814 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 7.50 8.00 4162 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 8.00 8.50 4549 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.50 9.00 4866 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 34464 1012 0 4 0 50 0 299 0 0 . 659 . .
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 MET 6 0 4 0 0.0 -1.6 >sigma
1 2 HIS 6 0 8 0 0.0 -1.6 >sigma
1 3 HIS 6 0 8 0 0.0 -1.6 >sigma
1 4 HIS 6 0 7 0 0.0 -1.6 >sigma
1 5 HIS 6 0 7 0 0.0 -1.6 >sigma
1 6 HIS 6 0 7 0 0.0 -1.6 >sigma
1 7 HIS 6 0 7 0 0.0 -1.6 >sigma
1 8 MET 6 0 9 0 0.0 -1.6 >sigma
1 9 SER 4 1 9 0 0.0 -1.6 >sigma
1 10 ASP 4 1 8 0 0.0 -1.6 >sigma
1 11 GLY 3 0 7 0 0.0 -1.6 >sigma
1 12 HIS 6 0 7 0 0.0 -1.6 >sigma
1 13 ASN 6 0 8 0 0.0 -1.6 >sigma
1 14 GLY 3 0 7 0 0.0 -1.6 >sigma
1 15 LEU 7 13 13 5 38.5 0.7 .
1 16 GLY 3 13 17 6 35.3 0.5 .
1 17 LYS 7 3 6 2 33.3 0.4 .
1 18 GLY 3 7 7 3 42.9 0.9 .
1 19 PHE 7 11 26 6 23.1 -0.2 .
1 20 GLY 3 14 20 8 40.0 0.8 .
1 21 ASP 4 6 14 4 28.6 0.1 .
1 22 HIS 6 9 15 4 26.7 -0.0 .
1 23 ILE 6 33 52 14 26.9 0.0 .
1 24 HIS 6 3 41 3 7.3 -1.1 >sigma
1 25 TRP 10 25 81 11 13.6 -0.8 .
1 26 ARG 7 12 26 4 15.4 -0.7 .
1 27 THR 4 11 18 5 27.8 0.1 .
1 28 LEU 7 6 27 5 18.5 -0.5 .
1 29 GLU 5 4 15 3 20.0 -0.4 .
1 30 ASP 4 14 18 9 50.0 1.4 >sigma
1 31 GLY 3 17 20 13 65.0 2.2 >sigma
1 32 LYS 7 11 23 5 21.7 -0.3 .
1 33 LYS 7 10 17 7 41.2 0.9 .
1 34 GLU 5 11 26 7 26.9 0.0 .
1 35 ALA 3 22 35 18 51.4 1.5 >sigma
1 36 ALA 3 9 16 4 25.0 -0.1 .
1 37 ALA 3 6 15 5 33.3 0.4 .
1 38 SER 4 10 17 9 52.9 1.5 >sigma
1 39 GLY 3 10 13 5 38.5 0.7 .
1 40 LEU 7 30 46 18 39.1 0.7 .
1 41 PRO 5 8 49 4 8.2 -1.1 >sigma
1 42 LEU 7 23 55 10 18.2 -0.5 .
1 43 MET 6 11 36 5 13.9 -0.7 .
1 44 VAL 5 16 46 10 21.7 -0.3 .
1 45 ILE 6 31 60 19 31.7 0.3 .
1 46 ILE 6 22 70 10 14.3 -0.7 .
1 47 HIS 6 5 22 2 9.1 -1.0 >sigma
1 48 LYS 7 12 45 4 8.9 -1.0 >sigma
1 49 SER 4 5 10 2 20.0 -0.4 .
1 50 TRP 10 3 6 1 16.7 -0.6 .
1 51 CYS 4 1 9 0 0.0 -1.6 >sigma
1 52 GLY 3 11 19 6 31.6 0.3 .
1 53 ALA 3 10 28 6 21.4 -0.3 .
1 54 CYS 4 8 18 6 33.3 0.4 .
1 55 LYS 7 19 20 10 50.0 1.4 >sigma
1 56 ALA 3 20 24 11 45.8 1.1 >sigma
1 57 LEU 7 10 46 4 8.7 -1.1 >sigma
1 58 LYS 7 10 21 5 23.8 -0.2 .
1 59 PRO 5 9 17 3 17.6 -0.5 .
1 60 LYS 7 12 44 6 13.6 -0.8 .
1 61 PHE 7 27 79 10 12.7 -0.8 .
1 62 ALA 3 28 16 10 62.5 2.1 >sigma
1 63 GLU 5 10 14 4 28.6 0.1 .
1 64 SER 4 20 35 13 37.1 0.6 .
1 65 THR 4 16 11 4 36.4 0.6 .
1 66 GLU 5 14 17 8 47.1 1.2 >sigma
1 67 ILE 6 43 69 29 42.0 0.9 .
1 68 SER 4 21 24 13 54.2 1.6 >sigma
1 69 GLU 5 11 18 8 44.4 1.0 >sigma
1 70 LEU 7 26 40 18 45.0 1.1 >sigma
1 71 SER 4 17 20 8 40.0 0.8 .
1 72 HIS 6 12 11 8 72.7 2.7 >sigma
1 73 ASN 6 19 29 8 27.6 0.1 .
1 74 PHE 7 24 48 10 20.8 -0.3 .
1 75 VAL 5 28 49 19 38.8 0.7 .
1 76 MET 6 5 37 1 2.7 -1.4 >sigma
1 77 VAL 5 20 47 7 14.9 -0.7 .
1 78 ASN 6 20 34 8 23.5 -0.2 .
1 79 LEU 7 23 39 8 20.5 -0.4 .
1 80 GLU 5 7 19 3 15.8 -0.6 .
1 81 ASP 4 6 20 2 10.0 -1.0 .
1 82 GLU 5 3 9 3 33.3 0.4 .
1 83 GLU 5 10 16 8 50.0 1.4 >sigma
1 84 GLU 5 5 10 3 30.0 0.2 .
1 85 PRO 5 11 22 4 18.2 -0.5 .
1 86 LYS 7 3 8 3 37.5 0.6 .
1 87 ASP 4 13 12 4 33.3 0.4 .
1 88 GLU 5 8 12 4 33.3 0.4 .
1 89 ASP 4 12 18 5 27.8 0.1 .
1 90 PHE 7 19 38 11 28.9 0.1 .
1 91 SER 4 17 18 6 33.3 0.4 .
1 92 PRO 5 9 26 5 19.2 -0.4 .
1 93 ASP 4 5 11 2 18.2 -0.5 .
1 94 GLY 3 12 9 5 55.6 1.7 >sigma
1 95 GLY 3 8 8 5 62.5 2.1 >sigma
1 96 TYR 6 14 45 4 8.9 -1.0 >sigma
1 97 ILE 6 16 26 3 11.5 -0.9 .
1 98 PRO 5 7 54 1 1.9 -1.5 >sigma
1 99 ARG 7 6 54 2 3.7 -1.3 >sigma
1 100 ILE 6 24 44 15 34.1 0.4 .
1 101 LEU 7 35 53 16 30.2 0.2 .
1 102 PHE 7 10 38 7 18.4 -0.5 .
1 103 LEU 7 29 66 19 28.8 0.1 .
1 104 ASP 4 14 20 8 40.0 0.8 .
1 105 PRO 5 19 27 8 29.6 0.2 .
1 106 SER 4 7 12 4 33.3 0.4 .
1 107 GLY 3 11 19 10 52.6 1.5 >sigma
1 108 LYS 7 10 17 7 41.2 0.9 .
1 109 VAL 5 34 47 21 44.7 1.1 >sigma
1 110 HIS 6 7 14 5 35.7 0.5 .
1 111 PRO 5 8 12 4 33.3 0.4 .
1 112 GLU 5 6 13 3 23.1 -0.2 .
1 113 ILE 6 16 44 11 25.0 -0.1 .
1 114 ILE 6 24 49 14 28.6 0.1 .
1 115 ASN 6 21 41 15 36.6 0.6 .
1 116 GLU 5 17 20 14 70.0 2.5 >sigma
1 117 ASN 6 12 15 8 53.3 1.6 >sigma
1 118 GLY 3 19 20 12 60.0 2.0 >sigma
1 119 ASN 6 16 16 8 50.0 1.4 >sigma
1 120 PRO 5 8 12 4 33.3 0.4 .
1 121 SER 4 12 11 4 36.4 0.6 .
1 122 TYR 6 33 36 17 47.2 1.2 >sigma
1 123 LYS 7 24 55 13 23.6 -0.2 .
1 124 TYR 6 12 55 5 9.1 -1.0 >sigma
1 125 PHE 7 35 46 18 39.1 0.7 .
1 126 TYR 6 20 48 13 27.1 0.0 .
1 127 VAL 5 23 26 10 38.5 0.7 .
1 128 SER 4 13 22 5 22.7 -0.2 .
1 129 ALA 3 13 32 6 18.8 -0.5 .
1 130 GLU 5 9 17 7 41.2 0.9 .
1 131 GLN 7 13 51 11 21.6 -0.3 .
1 132 VAL 5 36 41 13 31.7 0.3 .
1 133 VAL 5 19 46 10 21.7 -0.3 .
1 134 GLN 7 21 34 11 32.4 0.3 .
1 135 GLY 3 11 17 7 41.2 0.9 .
1 136 MET 6 24 40 10 25.0 -0.1 .
1 137 LYS 7 22 35 9 25.7 -0.1 .
1 138 GLU 5 22 19 10 52.6 1.5 >sigma
1 139 ALA 3 21 37 14 37.8 0.7 .
1 140 GLN 7 22 34 10 29.4 0.2 .
1 141 GLU 5 8 15 5 33.3 0.4 .
1 142 ARG 7 16 27 8 29.6 0.2 .
1 143 LEU 7 30 56 14 25.0 -0.1 .
1 144 THR 4 14 23 8 34.8 0.5 .
1 145 GLY 3 7 8 3 37.5 0.6 .
1 146 ASP 4 16 15 6 40.0 0.8 .
1 147 ALA 3 10 12 4 33.3 0.4 .
1 148 PHE 7 18 38 7 18.4 -0.5 .
1 149 ARG 7 14 20 4 20.0 -0.4 .
1 150 LYS 7 7 8 2 25.0 -0.1 .
1 151 LYS 7 5 10 1 10.0 -1.0 .
1 152 HIS 6 0 9 0 0.0 -1.6 >sigma
1 153 LEU 7 0 11 0 0.0 -1.6 >sigma
1 154 GLU 5 0 12 0 0.0 -1.6 >sigma
1 155 ASP 4 0 9 0 0.0 -1.6 >sigma
1 156 GLU 5 0 9 0 0.0 -1.6 >sigma
1 157 LEU 7 0 5 0 0.0 -1.6 >sigma
stop_
save_
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