NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646527 |
6mie   |
30517 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6mie
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 159
_NOE_completeness_stats.Total_atom_count 2471
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 862
_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 22.2
_NOE_completeness_stats.Constraint_unexpanded_count 1230
_NOE_completeness_stats.Constraint_count 1230
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1872
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 402
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 828
_NOE_completeness_stats.Constraint_expected_count 1872
_NOE_completeness_stats.Constraint_matched_count 415
_NOE_completeness_stats.Constraint_unmatched_count 413
_NOE_completeness_stats.Constraint_exp_nonobs_count 1457
_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 490 745 284 38.1 0.9 .
medium-range 308 722 118 16.3 -0.1 .
long-range 30 405 13 3.2 -0.8 .
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 2 1 0 0 0 1 0 0 0 0 . 0 50.0 50.0
shell 2.00 2.50 84 31 0 3 0 5 0 14 0 9 . 0 36.9 37.2
shell 2.50 3.00 349 134 0 16 0 53 0 44 0 21 . 0 38.4 38.2
shell 3.00 3.50 531 114 0 4 0 27 0 47 0 36 . 0 21.5 29.0
shell 3.50 4.00 906 135 0 0 0 24 0 45 0 66 . 0 14.9 22.2
shell 4.00 4.50 1198 125 0 0 0 1 0 45 0 79 . 0 10.4 17.6
shell 4.50 5.00 1950 112 0 0 0 0 0 28 0 84 . 0 5.7 13.0
shell 5.00 5.50 2512 107 0 0 0 0 0 6 0 101 . 0 4.3 10.1
shell 5.50 6.00 2875 46 0 0 0 0 0 2 0 44 . 0 1.6 7.7
shell 6.00 6.50 3015 19 0 0 0 0 0 0 0 19 . 0 0.6 6.1
shell 6.50 7.00 3027 3 0 0 0 0 0 1 0 2 . 0 0.1 5.0
shell 7.00 7.50 3281 1 0 0 0 0 0 0 0 1 . 0 0.0 4.2
shell 7.50 8.00 3804 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 8.00 8.50 4050 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
shell 8.50 9.00 4158 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
sums . . 31742 828 0 23 0 111 0 232 0 462 . 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 10 VAL 5 17 13 5 38.5 0.7 .
1 11 LEU 7 16 15 8 53.3 1.5 >sigma
1 12 ALA 3 22 26 11 42.3 0.9 .
1 13 ARG 7 21 22 8 36.4 0.6 .
1 14 THR 4 22 18 11 61.1 1.9 >sigma
1 15 HIS 6 19 18 10 55.6 1.6 >sigma
1 16 VAL 5 21 26 9 34.6 0.5 .
1 17 GLN 7 17 24 9 37.5 0.6 .
1 18 GLY 3 10 17 6 35.3 0.5 .
1 19 ARG 7 13 21 5 23.8 -0.1 .
1 20 VAL 5 23 24 8 33.3 0.4 .
1 21 TYR 6 13 51 7 13.7 -0.7 .
1 22 ASN 6 13 19 9 47.4 1.2 >sigma
1 23 PHE 7 18 30 7 23.3 -0.1 .
1 24 LEU 7 29 36 13 36.1 0.6 .
1 25 GLU 5 21 23 12 52.2 1.4 >sigma
1 26 ARG 7 5 17 4 23.5 -0.1 .
1 27 PRO 5 1 15 0 0.0 -1.4 >sigma
1 28 THR 4 8 22 4 18.2 -0.4 .
1 29 GLY 3 5 8 3 37.5 0.6 .
1 30 TRP 10 5 23 3 13.0 -0.7 .
1 31 LYS 7 12 40 8 20.0 -0.3 .
1 32 CYS 4 9 15 5 33.3 0.4 .
1 33 PHE 7 11 21 7 33.3 0.4 .
1 34 VAL 5 25 26 13 50.0 1.3 >sigma
1 35 TYR 6 17 23 12 52.2 1.4 >sigma
1 36 HIS 6 12 24 8 33.3 0.4 .
1 37 PHE 7 10 16 4 25.0 -0.0 .
1 38 ALA 3 26 20 13 65.0 2.1 >sigma
1 39 VAL 5 14 20 8 40.0 0.8 .
1 40 PHE 7 5 22 2 9.1 -0.9 .
1 41 LEU 7 10 20 4 20.0 -0.3 .
1 42 ILE 6 12 38 7 18.4 -0.4 .
1 43 VAL 5 12 35 8 22.9 -0.2 .
1 44 LEU 7 15 29 10 34.5 0.5 .
1 45 VAL 5 14 22 10 45.5 1.1 >sigma
1 46 CYS 4 12 26 9 34.6 0.5 .
1 47 LEU 7 11 32 6 18.8 -0.4 .
1 48 ILE 6 3 22 3 13.6 -0.7 .
1 49 PHE 7 6 36 5 13.9 -0.7 .
1 50 SER 4 2 26 2 7.7 -1.0 .
1 51 VAL 5 2 15 1 6.7 -1.0 >sigma
1 52 LEU 7 2 17 2 11.8 -0.8 .
1 53 SER 4 2 19 2 10.5 -0.8 .
1 54 THR 4 6 20 2 10.0 -0.9 .
1 55 ILE 6 12 18 5 27.8 0.1 .
1 56 GLU 5 5 30 4 13.3 -0.7 .
1 57 GLN 7 4 28 1 3.6 -1.2 >sigma
1 58 TYR 6 3 19 1 5.3 -1.1 >sigma
1 59 ALA 3 7 22 2 9.1 -0.9 .
1 60 ALA 3 7 25 2 8.0 -1.0 .
1 61 LEU 7 10 17 3 17.6 -0.4 .
1 62 ALA 3 10 15 5 33.3 0.4 .
1 63 THR 4 8 15 6 40.0 0.8 .
1 64 GLY 3 5 6 2 33.3 0.4 .
1 65 THR 4 0 24 0 0.0 -1.4 >sigma
1 66 LEU 7 0 16 0 0.0 -1.4 >sigma
1 67 PHE 7 0 42 0 0.0 -1.4 >sigma
1 68 TRP 10 1 19 1 5.3 -1.1 >sigma
1 69 MET 6 0 24 0 0.0 -1.4 >sigma
1 70 GLU 5 0 31 0 0.0 -1.4 >sigma
1 71 ILE 6 2 37 2 5.4 -1.1 >sigma
1 72 VAL 5 2 26 1 3.8 -1.2 >sigma
1 73 LEU 7 4 37 3 8.1 -1.0 .
1 74 VAL 5 1 46 1 2.2 -1.3 >sigma
1 75 VAL 5 0 24 0 0.0 -1.4 >sigma
1 76 PHE 7 0 34 0 0.0 -1.4 >sigma
1 77 PHE 7 0 45 0 0.0 -1.4 >sigma
1 78 GLY 3 2 16 2 12.5 -0.7 .
1 79 THR 4 2 24 2 8.3 -1.0 .
1 80 GLU 5 3 25 3 12.0 -0.8 .
1 81 TYR 6 4 48 3 6.3 -1.1 >sigma
1 82 VAL 5 0 32 0 0.0 -1.4 >sigma
1 83 VAL 5 12 42 9 21.4 -0.2 .
1 84 ARG 7 8 38 6 15.8 -0.5 .
1 85 LEU 7 11 56 6 10.7 -0.8 .
1 86 TRP 10 12 31 8 25.8 -0.0 .
1 87 SER 4 8 32 6 18.8 -0.4 .
1 88 ALA 3 13 26 7 26.9 0.1 .
1 89 GLY 3 11 12 6 50.0 1.3 >sigma
1 90 CYS 4 4 15 2 13.3 -0.7 .
1 91 ARG 7 5 13 2 15.4 -0.6 .
1 92 SER 4 8 23 5 21.7 -0.2 .
1 93 LYS 7 13 16 7 43.8 1.0 .
1 94 TYR 6 22 28 11 39.3 0.7 .
1 95 VAL 5 17 23 7 30.4 0.2 .
1 96 GLY 3 8 16 6 37.5 0.6 .
1 97 LEU 7 17 41 11 26.8 0.1 .
1 98 TRP 10 18 24 11 45.8 1.1 >sigma
1 99 GLY 3 12 14 5 35.7 0.5 .
1 100 ARG 7 14 40 4 10.0 -0.9 .
1 101 LEU 7 20 34 8 23.5 -0.1 .
1 102 ARG 7 6 18 2 11.1 -0.8 .
1 103 PHE 7 10 14 4 28.6 0.1 .
1 104 ALA 3 19 18 8 44.4 1.0 >sigma
1 105 ARG 7 9 13 4 30.8 0.3 .
1 106 LYS 7 1 16 1 6.3 -1.1 >sigma
1 107 PRO 5 0 17 0 0.0 -1.4 >sigma
1 108 ILE 6 2 34 1 2.9 -1.2 >sigma
1 109 SER 4 2 21 1 4.8 -1.1 >sigma
1 110 ILE 6 2 29 1 3.4 -1.2 >sigma
1 111 ILE 6 5 43 3 7.0 -1.0 >sigma
1 112 ASP 4 0 26 0 0.0 -1.4 >sigma
1 113 LEU 7 3 39 2 5.1 -1.1 >sigma
1 114 ILE 6 1 33 1 3.0 -1.2 >sigma
1 115 VAL 5 7 47 6 12.8 -0.7 .
1 116 VAL 5 7 34 6 17.6 -0.4 .
1 117 VAL 5 13 25 6 24.0 -0.1 .
1 118 ALA 3 23 26 12 46.2 1.1 >sigma
1 119 SER 4 9 22 5 22.7 -0.2 .
1 120 MET 6 12 22 7 31.8 0.3 .
1 121 VAL 5 13 25 6 24.0 -0.1 .
1 122 VAL 5 7 43 6 14.0 -0.6 .
1 123 LEU 7 12 29 8 27.6 0.1 .
1 124 CYS 4 14 15 8 53.3 1.5 >sigma
1 125 VAL 5 16 17 7 41.2 0.8 .
1 126 GLY 3 5 9 4 44.4 1.0 >sigma
1 127 SER 4 3 14 0 0.0 -1.4 >sigma
1 128 LYS 7 17 21 4 19.0 -0.4 .
1 129 GLY 3 13 15 7 46.7 1.1 >sigma
1 130 GLN 7 20 13 9 69.2 2.4 >sigma
1 131 VAL 5 27 21 12 57.1 1.7 >sigma
1 132 PHE 7 23 50 10 20.0 -0.3 .
1 133 ALA 3 19 32 9 28.1 0.1 .
1 134 THR 4 25 25 12 48.0 1.2 >sigma
1 135 SER 4 11 20 6 30.0 0.2 .
1 136 ALA 3 20 24 10 41.7 0.9 .
1 137 ILE 6 26 42 13 31.0 0.3 .
1 138 ARG 7 18 21 9 42.9 0.9 .
1 139 GLY 3 11 16 7 43.8 1.0 .
1 140 ILE 6 19 49 7 14.3 -0.6 .
1 141 ARG 7 22 45 6 13.3 -0.7 .
1 142 PHE 7 22 19 10 52.6 1.5 >sigma
1 143 LEU 7 16 60 11 18.3 -0.4 .
1 144 GLN 7 23 39 7 17.9 -0.4 .
1 145 ILE 6 27 27 10 37.0 0.6 .
1 146 LEU 7 20 40 11 27.5 0.1 .
1 147 ARG 7 18 40 8 20.0 -0.3 .
1 148 MET 6 17 23 6 26.1 0.0 .
1 149 LEU 7 23 19 9 47.4 1.2 >sigma
1 150 HIS 6 16 14 6 42.9 0.9 .
1 151 VAL 5 21 26 8 30.8 0.3 .
1 152 ASP 4 13 7 6 85.7 3.3 >sigma
1 153 ARG 7 14 19 5 26.3 0.0 .
1 154 GLN 7 17 10 6 60.0 1.9 >sigma
1 155 GLY 3 6 5 2 40.0 0.8 .
1 156 GLY 3 5 8 4 50.0 1.3 >sigma
1 157 THR 4 15 14 5 35.7 0.5 .
1 158 TRP 10 12 7 5 71.4 2.5 >sigma
1 159 ARG 7 5 3 2 66.7 2.2 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 11:14:32 AM GMT (wattos1)