NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566814 |
2m74   |
18843 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m74
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 136
_NOE_completeness_stats.Total_atom_count 1846
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 674
_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 63.3
_NOE_completeness_stats.Constraint_unexpanded_count 1933
_NOE_completeness_stats.Constraint_count 2140
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1193
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 325
_NOE_completeness_stats.Constraint_surplus_count 220
_NOE_completeness_stats.Constraint_observed_count 1595
_NOE_completeness_stats.Constraint_expected_count 1057
_NOE_completeness_stats.Constraint_matched_count 669
_NOE_completeness_stats.Constraint_unmatched_count 926
_NOE_completeness_stats.Constraint_exp_nonobs_count 388
_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 598 478 310 64.9 0.5 .
medium-range 271 168 90 53.6 -1.0 >sigma
long-range 726 411 269 65.5 0.6 .
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 5 4 0 2 0 2 0 0 0 0 . 0 80.0 80.0
shell 2.00 2.50 130 106 0 61 0 22 3 0 12 0 . 8 81.5 81.5
shell 2.50 3.00 189 138 0 23 0 24 16 0 41 0 . 34 73.0 76.5
shell 3.00 3.50 280 186 0 5 0 22 24 0 53 0 . 82 66.4 71.9
shell 3.50 4.00 453 235 0 1 0 14 12 0 57 0 . 151 51.9 63.3
shell 4.00 4.50 828 324 0 2 0 3 5 0 52 0 . 262 39.1 52.7
shell 4.50 5.00 1077 243 0 0 0 0 5 0 22 0 . 216 22.6 41.7
shell 5.00 5.50 1400 178 0 1 0 1 0 0 5 0 . 171 12.7 32.4
shell 5.50 6.00 1501 98 0 0 0 0 1 0 3 0 . 94 6.5 25.8
shell 6.00 6.50 1668 31 0 0 0 1 0 0 4 0 . 26 1.9 20.5
shell 6.50 7.00 1800 18 0 1 0 1 0 0 4 0 . 12 1.0 16.7
shell 7.00 7.50 1931 7 0 1 0 0 0 0 0 0 . 6 0.4 13.9
shell 7.50 8.00 2120 4 0 1 0 0 1 0 0 0 . 2 0.2 11.7
shell 8.00 8.50 2113 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 8.50 9.00 2367 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8
sums . . 17862 1572 0 98 0 90 67 0 253 0 . 1,064 . .
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 SER 4 0 3 0 0.0 -2.0 >sigma
1 2 ALA 3 0 6 0 0.0 -2.0 >sigma
1 3 ARG 7 0 8 0 0.0 -2.0 >sigma
1 4 GLY 3 0 8 0 0.0 -2.0 >sigma
1 5 GLY 3 0 6 0 0.0 -2.0 >sigma
1 6 GLY 3 0 5 0 0.0 -2.0 >sigma
1 7 GLY 3 0 5 0 0.0 -2.0 >sigma
1 8 HIS 6 0 7 0 0.0 -2.0 >sigma
1 9 ASP 4 0 8 0 0.0 -2.0 >sigma
1 10 ALA 3 0 8 0 0.0 -2.0 >sigma
1 11 LEU 7 40 34 16 47.1 -0.4 .
1 12 LYS 7 24 20 13 65.0 0.2 .
1 13 GLY 3 15 10 6 60.0 0.0 .
1 14 PRO 5 23 12 8 66.7 0.3 .
1 15 ASN 6 33 24 16 66.7 0.3 .
1 16 VAL 5 52 18 14 77.8 0.6 .
1 17 CYS 4 30 19 16 84.2 0.9 .
1 18 GLY 3 26 13 13 100.0 1.4 >sigma
1 19 SER 4 26 16 11 68.8 0.3 .
1 20 ARG 7 34 14 12 85.7 0.9 .
1 21 TYR 6 34 18 12 66.7 0.3 .
1 22 ASN 6 24 13 8 61.5 0.1 .
1 23 ALA 3 38 19 12 63.2 0.1 .
1 24 TYR 6 46 26 23 88.5 1.0 >sigma
1 25 CYS 4 40 23 18 78.3 0.7 .
1 26 CYS 4 42 19 16 84.2 0.9 .
1 27 PRO 5 19 10 10 100.0 1.4 >sigma
1 28 GLY 3 26 17 14 82.4 0.8 .
1 29 TRP 10 83 54 38 70.4 0.4 .
1 30 LYS 7 59 37 25 67.6 0.3 .
1 31 THR 4 51 21 19 90.5 1.1 >sigma
1 32 LEU 7 37 25 12 48.0 -0.4 .
1 33 PRO 5 17 8 5 62.5 0.1 .
1 34 GLY 3 9 5 5 100.0 1.4 >sigma
1 35 GLY 3 19 12 9 75.0 0.5 .
1 36 ASN 6 33 13 12 92.3 1.1 >sigma
1 37 GLN 7 41 28 20 71.4 0.4 .
1 38 CYS 4 25 20 12 60.0 0.0 .
1 39 ILE 6 44 29 15 51.7 -0.3 .
1 40 VAL 5 37 33 12 36.4 -0.8 .
1 41 PRO 5 42 34 22 64.7 0.2 .
1 42 ILE 6 73 33 25 75.8 0.6 .
1 43 CYS 4 27 10 8 80.0 0.7 .
1 44 ARG 7 28 19 9 47.4 -0.4 .
1 45 HIS 6 23 14 8 57.1 -0.1 .
1 46 SER 4 5 9 2 22.2 -1.3 >sigma
1 47 CYS 4 25 21 13 61.9 0.1 .
1 48 GLY 3 19 11 6 54.5 -0.2 .
1 49 ASP 4 17 9 8 88.9 1.0 >sigma
1 50 GLY 3 34 18 14 77.8 0.6 .
1 51 PHE 7 32 21 15 71.4 0.4 .
1 52 CYS 4 16 11 10 90.9 1.1 >sigma
1 53 SER 4 25 16 12 75.0 0.5 .
1 54 ARG 7 38 31 18 58.1 -0.0 .
1 55 PRO 5 43 31 25 80.6 0.7 .
1 56 ASN 6 23 17 8 47.1 -0.4 .
1 57 MET 6 35 24 14 58.3 -0.0 .
1 58 CYS 4 31 15 13 86.7 0.9 .
1 59 THR 4 51 29 23 79.3 0.7 .
1 60 CYS 4 57 19 15 78.9 0.7 .
1 61 PRO 5 34 15 14 93.3 1.2 >sigma
1 62 SER 4 20 16 12 75.0 0.5 .
1 63 GLY 3 18 11 10 90.9 1.1 >sigma
1 64 GLN 7 42 17 15 88.2 1.0 .
1 65 ILE 6 44 23 18 78.3 0.7 .
1 66 ALA 3 38 14 13 92.9 1.2 >sigma
1 67 PRO 5 24 11 11 100.0 1.4 >sigma
1 68 SER 4 26 13 11 84.6 0.9 .
1 69 CYS 4 31 10 4 40.0 -0.7 .
1 70 GLY 3 0 7 0 0.0 -2.0 >sigma
1 71 SER 4 0 7 0 0.0 -2.0 >sigma
1 72 ARG 7 0 9 0 0.0 -2.0 >sigma
1 73 SER 4 0 9 0 0.0 -2.0 >sigma
1 74 ILE 6 0 8 0 0.0 -2.0 >sigma
1 75 GLN 7 0 9 0 0.0 -2.0 >sigma
1 76 HIS 6 0 9 0 0.0 -2.0 >sigma
1 77 CYS 4 3 10 2 20.0 -1.4 >sigma
1 78 ASN 6 14 6 4 66.7 0.3 .
1 79 ILE 6 37 21 12 57.1 -0.1 .
1 80 ARG 7 16 8 6 75.0 0.5 .
1 81 CYS 4 9 11 4 36.4 -0.8 .
1 82 MET 6 29 16 9 56.3 -0.1 .
1 83 ASN 6 21 22 13 59.1 -0.0 .
1 84 GLY 3 12 7 7 100.0 1.4 >sigma
1 85 GLY 3 17 17 10 58.8 -0.0 .
1 86 SER 4 14 11 7 63.6 0.1 .
1 87 CYS 4 12 9 4 44.4 -0.5 .
1 88 SER 4 24 10 10 100.0 1.4 >sigma
1 89 ASP 4 10 7 7 100.0 1.4 >sigma
1 90 ASP 4 23 7 7 100.0 1.4 >sigma
1 91 HIS 6 26 10 9 90.0 1.1 >sigma
1 92 CYS 4 13 18 6 33.3 -0.9 .
1 93 LEU 7 32 18 15 83.3 0.8 .
1 94 CYS 4 22 17 10 58.8 -0.0 .
1 95 GLN 7 27 15 11 73.3 0.5 .
1 96 LYS 7 15 9 6 66.7 0.3 .
1 97 GLY 3 28 18 15 83.3 0.8 .
1 98 TYR 6 49 43 24 55.8 -0.1 .
1 99 ILE 6 31 30 15 50.0 -0.3 .
1 100 GLY 3 20 15 8 53.3 -0.2 .
1 101 THR 4 9 8 3 37.5 -0.8 .
1 102 HIS 6 13 12 4 33.3 -0.9 .
1 103 CYS 4 18 20 9 45.0 -0.5 .
1 104 GLY 3 18 12 8 66.7 0.3 .
1 105 GLN 7 30 17 14 82.4 0.8 .
1 106 PRO 5 36 31 19 61.3 0.1 .
1 107 VAL 5 39 28 18 64.3 0.2 .
1 108 CYS 4 26 17 12 70.6 0.4 .
1 109 GLU 5 30 16 12 75.0 0.5 .
1 110 SER 4 21 11 8 72.7 0.5 .
1 111 GLY 3 15 12 9 75.0 0.5 .
1 112 CYS 4 22 9 6 66.7 0.3 .
1 113 LEU 7 39 10 8 80.0 0.7 .
1 114 ASN 6 11 13 5 38.5 -0.7 .
1 115 GLY 3 8 8 3 37.5 -0.8 .
1 116 GLY 3 18 12 9 75.0 0.5 .
1 117 ARG 7 29 9 8 88.9 1.0 >sigma
1 118 CYS 4 22 13 10 76.9 0.6 .
1 119 VAL 5 45 21 19 90.5 1.1 >sigma
1 120 ALA 3 33 28 20 71.4 0.4 .
1 121 PRO 5 32 26 20 76.9 0.6 .
1 122 ASN 6 18 13 9 69.2 0.3 .
1 123 ARG 7 23 17 10 58.8 -0.0 .
1 124 CYS 4 24 11 11 100.0 1.4 >sigma
1 125 ALA 3 20 15 13 86.7 0.9 .
1 126 CYS 4 13 17 8 47.1 -0.4 .
1 127 THR 4 23 10 7 70.0 0.4 .
1 128 TYR 6 9 10 4 40.0 -0.7 .
1 129 GLY 3 10 9 6 66.7 0.3 .
1 130 PHE 7 13 16 5 31.3 -1.0 .
1 131 THR 4 2 8 2 25.0 -1.2 >sigma
1 132 GLY 3 13 7 4 57.1 -0.1 .
1 133 PRO 5 16 9 5 55.6 -0.1 .
1 134 GLN 7 26 16 7 43.8 -0.5 .
1 135 CYS 4 2 10 2 20.0 -1.4 >sigma
1 136 GLU 5 12 4 2 50.0 -0.3 .
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 12:30:02 AM GMT (wattos1)