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 |
|
|
452511 |
2v9h   |
15247 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2v9h
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 164
_NOE_completeness_stats.Total_atom_count 2383
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 825
_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 44.8
_NOE_completeness_stats.Constraint_unexpanded_count 2290
_NOE_completeness_stats.Constraint_count 2290
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2209
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 68
_NOE_completeness_stats.Constraint_intraresidue_count 475
_NOE_completeness_stats.Constraint_surplus_count 174
_NOE_completeness_stats.Constraint_observed_count 1573
_NOE_completeness_stats.Constraint_expected_count 2067
_NOE_completeness_stats.Constraint_matched_count 925
_NOE_completeness_stats.Constraint_unmatched_count 648
_NOE_completeness_stats.Constraint_exp_nonobs_count 1142
_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 571 612 328 53.6 0.8 .
medium-range 406 463 218 47.1 0.1 .
long-range 596 992 379 38.2 -0.9 .
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 16 13 0 0 2 4 3 3 1 0 . 0 81.3 81.3
shell 2.00 2.50 225 140 1 7 36 46 13 15 8 6 . 8 62.2 63.5
shell 2.50 3.00 377 226 0 0 16 60 65 30 21 21 . 13 59.9 61.3
shell 3.00 3.50 587 256 0 0 7 29 61 67 37 21 . 34 43.6 52.7
shell 3.50 4.00 862 290 0 0 2 14 62 62 55 30 . 65 33.6 44.8
shell 4.00 4.50 1468 326 0 0 0 1 32 69 85 73 . 66 22.2 35.4
shell 4.50 5.00 2029 209 0 0 0 0 4 48 33 45 . 79 10.3 26.2
shell 5.00 5.50 2434 76 0 0 0 0 0 2 16 18 . 40 3.1 19.2
shell 5.50 6.00 2773 31 0 0 0 0 0 0 1 8 . 22 1.1 14.5
shell 6.00 6.50 3058 5 0 0 0 0 0 0 0 0 . 5 0.2 11.4
shell 6.50 7.00 3439 1 0 0 0 0 0 0 0 0 . 1 0.0 9.1
shell 7.00 7.50 3613 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.50 8.00 3914 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.00 8.50 4240 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 4447 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
sums . . 33482 1573 1 7 63 154 240 296 257 222 . 333 . .
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 ALA 3 0 2 0 0.0 -3.0 >sigma
1 2 GLU 5 4 16 4 25.0 -1.3 >sigma
1 3 GLY 3 6 13 4 30.8 -1.0 .
1 4 PHE 7 31 44 23 52.3 0.4 .
1 5 VAL 5 20 22 13 59.1 0.9 .
1 6 VAL 5 31 46 21 45.7 0.0 .
1 7 LYS 7 20 25 13 52.0 0.4 .
1 8 ASP 4 15 17 8 47.1 0.1 .
1 9 ILE 6 26 54 19 35.2 -0.7 .
1 10 HIS 6 22 19 13 68.4 1.5 >sigma
1 11 PHE 7 32 59 19 32.2 -0.9 .
1 12 GLU 5 16 25 8 32.0 -0.9 .
1 13 GLY 3 9 16 7 43.8 -0.1 .
1 14 LEU 7 39 45 27 60.0 0.9 .
1 15 GLN 7 13 11 7 63.6 1.2 >sigma
1 16 ARG 7 4 12 3 25.0 -1.3 >sigma
1 17 VAL 5 25 34 14 41.2 -0.3 .
1 18 ALA 3 22 14 11 78.6 2.2 >sigma
1 19 VAL 5 33 28 17 60.7 1.0 .
1 20 GLY 3 17 15 9 60.0 0.9 .
1 21 ALA 3 22 19 12 63.2 1.1 >sigma
1 22 ALA 3 24 31 16 51.6 0.4 .
1 23 LEU 7 37 45 18 40.0 -0.4 .
1 24 LEU 7 15 19 8 42.1 -0.2 .
1 25 SER 4 17 20 9 45.0 -0.0 .
1 26 MET 6 26 48 16 33.3 -0.8 .
1 27 PRO 5 16 26 10 38.5 -0.5 .
1 28 VAL 5 26 37 18 48.6 0.2 .
1 29 ARG 7 17 20 13 65.0 1.3 >sigma
1 30 THR 4 18 26 15 57.7 0.8 .
1 31 GLY 3 13 13 10 76.9 2.0 >sigma
1 32 ASP 4 13 17 8 47.1 0.1 .
1 33 THR 4 19 17 10 58.8 0.9 .
1 34 VAL 5 41 44 27 61.4 1.0 >sigma
1 35 ASN 6 15 24 7 29.2 -1.1 >sigma
1 36 ASP 4 15 17 6 35.3 -0.7 .
1 37 GLU 5 11 16 4 25.0 -1.3 >sigma
1 38 ASP 4 19 30 13 43.3 -0.1 .
1 39 ILE 6 17 49 9 18.4 -1.8 >sigma
1 40 SER 4 11 17 7 41.2 -0.3 .
1 41 ASN 6 17 22 11 50.0 0.3 .
1 42 THR 4 4 40 3 7.5 -2.5 >sigma
1 43 ILE 6 28 49 19 38.8 -0.4 .
1 44 ARG 7 18 19 14 73.7 1.8 >sigma
1 45 ALA 3 16 20 6 30.0 -1.0 >sigma
1 46 LEU 7 47 63 26 41.3 -0.3 .
1 47 PHE 7 29 35 18 51.4 0.4 .
1 48 ALA 3 13 15 9 60.0 0.9 .
1 49 THR 4 22 24 11 45.8 0.0 .
1 50 GLY 3 6 9 4 44.4 -0.1 .
1 51 ASN 6 15 16 7 43.8 -0.1 .
1 52 PHE 7 38 52 24 46.2 0.0 .
1 53 GLU 5 15 23 7 30.4 -1.0 .
1 54 ASP 4 23 25 15 60.0 0.9 .
1 55 VAL 5 41 54 30 55.6 0.7 .
1 56 ARG 7 20 23 12 52.2 0.4 .
1 57 VAL 5 24 50 14 28.0 -1.1 >sigma
1 58 LEU 7 22 27 12 44.4 -0.1 .
1 59 ARG 7 20 28 13 46.4 0.1 .
1 60 ASP 4 17 12 8 66.7 1.4 >sigma
1 61 GLY 3 5 5 1 20.0 -1.7 >sigma
1 62 ASP 4 12 22 6 27.3 -1.2 >sigma
1 63 THR 4 26 21 15 71.4 1.7 >sigma
1 64 LEU 7 32 60 21 35.0 -0.7 .
1 65 LEU 7 42 34 21 61.8 1.1 >sigma
1 66 VAL 5 36 48 20 41.7 -0.3 .
1 67 GLN 7 31 34 17 50.0 0.3 .
1 68 VAL 5 42 48 28 58.3 0.8 .
1 69 LYS 7 31 35 22 62.9 1.1 >sigma
1 70 GLU 5 7 10 4 40.0 -0.4 .
1 71 ARG 7 2 11 0 0.0 -3.0 >sigma
1 72 PRO 5 12 27 8 29.6 -1.0 >sigma
1 73 THR 4 25 27 16 59.3 0.9 .
1 74 ILE 6 42 63 25 39.7 -0.4 .
1 75 ALA 3 18 25 14 56.0 0.7 .
1 76 SER 4 18 15 10 66.7 1.4 >sigma
1 77 ILE 6 36 59 22 37.3 -0.5 .
1 78 THR 4 16 17 9 52.9 0.5 .
1 79 PHE 7 54 62 32 51.6 0.4 .
1 80 SER 4 20 20 9 45.0 -0.0 .
1 81 GLY 3 5 10 1 10.0 -2.3 >sigma
1 82 ASN 6 18 14 6 42.9 -0.2 .
1 83 LYS 7 6 6 3 50.0 0.3 .
1 84 SER 4 14 17 10 58.8 0.9 .
1 85 VAL 5 40 34 19 55.9 0.7 .
1 86 LYS 7 28 21 14 66.7 1.4 >sigma
1 87 ASP 4 19 22 12 54.5 0.6 .
1 88 ASP 4 15 18 11 61.1 1.0 >sigma
1 89 MET 6 22 25 11 44.0 -0.1 .
1 90 LEU 7 41 54 21 38.9 -0.4 .
1 91 LYS 7 24 33 16 48.5 0.2 .
1 92 GLN 7 18 19 7 36.8 -0.6 .
1 93 ASN 6 19 21 9 42.9 -0.2 .
1 94 LEU 7 33 50 18 36.0 -0.6 .
1 95 GLU 5 25 29 17 58.6 0.9 .
1 96 ALA 3 10 13 4 30.8 -1.0 .
1 97 SER 4 13 18 8 44.4 -0.1 .
1 98 GLY 3 12 11 4 36.4 -0.6 .
1 99 VAL 5 20 42 9 21.4 -1.6 >sigma
1 100 ARG 7 32 37 23 62.2 1.1 >sigma
1 101 VAL 5 31 27 18 66.7 1.4 >sigma
1 102 GLY 3 14 14 11 78.6 2.2 >sigma
1 103 GLU 5 22 25 14 56.0 0.7 .
1 104 SER 4 12 17 7 41.2 -0.3 .
1 105 LEU 7 30 56 14 25.0 -1.3 >sigma
1 106 ASP 4 14 16 6 37.5 -0.5 .
1 107 ARG 7 26 27 14 51.9 0.4 .
1 108 THR 4 13 17 7 41.2 -0.3 .
1 109 THR 4 12 19 5 26.3 -1.3 >sigma
1 110 ILE 6 35 49 22 44.9 -0.0 .
1 111 ALA 3 13 16 10 62.5 1.1 >sigma
1 112 ASP 4 15 19 8 42.1 -0.2 .
1 113 ILE 6 23 51 15 29.4 -1.1 >sigma
1 114 GLU 5 26 33 17 51.5 0.4 .
1 115 LYS 7 15 15 9 60.0 0.9 .
1 116 GLY 3 13 13 7 53.8 0.5 .
1 117 LEU 7 32 51 20 39.2 -0.4 .
1 118 GLU 5 22 22 13 59.1 0.9 .
1 119 ASP 4 8 14 4 28.6 -1.1 >sigma
1 120 PHE 7 13 22 8 36.4 -0.6 .
1 121 TYR 6 33 47 26 55.3 0.6 .
1 122 TYR 6 16 26 11 42.3 -0.2 .
1 123 SER 4 17 12 9 75.0 1.9 >sigma
1 124 VAL 5 25 24 16 66.7 1.4 >sigma
1 125 GLY 3 8 15 5 33.3 -0.8 .
1 126 LYS 7 8 15 5 33.3 -0.8 .
1 127 TYR 6 27 30 13 43.3 -0.1 .
1 128 SER 4 6 6 1 16.7 -1.9 >sigma
1 129 ALA 3 19 18 12 66.7 1.4 >sigma
1 130 SER 4 15 13 8 61.5 1.0 >sigma
1 131 VAL 5 47 41 25 61.0 1.0 >sigma
1 132 LYS 7 19 19 10 52.6 0.5 .
1 133 ALA 3 25 25 13 52.0 0.4 .
1 134 VAL 5 23 23 14 60.9 1.0 .
1 135 VAL 5 11 30 7 23.3 -1.4 >sigma
1 136 THR 4 14 13 8 61.5 1.0 >sigma
1 137 PRO 5 10 14 6 42.9 -0.2 .
1 138 LEU 7 24 38 14 36.8 -0.6 .
1 139 PRO 5 7 6 3 50.0 0.3 .
1 140 ARG 7 6 18 4 22.2 -1.5 >sigma
1 141 ASN 6 6 11 3 27.3 -1.2 >sigma
1 142 ARG 7 35 42 20 47.6 0.1 .
1 143 VAL 5 32 40 22 55.0 0.6 .
1 144 ASP 4 9 18 6 33.3 -0.8 .
1 145 LEU 7 20 55 9 16.4 -1.9 >sigma
1 146 LYS 7 34 35 17 48.6 0.2 .
1 147 LEU 7 33 65 22 33.8 -0.8 .
1 148 VAL 5 26 29 14 48.3 0.2 .
1 149 PHE 7 25 48 17 35.4 -0.7 .
1 150 GLN 7 20 15 9 60.0 0.9 .
1 151 GLU 5 4 6 2 33.3 -0.8 .
1 152 GLY 3 5 6 3 50.0 0.3 .
1 153 VAL 5 11 8 3 37.5 -0.5 .
1 154 SER 4 4 5 2 40.0 -0.4 .
stop_
save_
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