NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528858 |
2lnu   |
18180 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lnu
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 190
_NOE_completeness_stats.Total_atom_count 2854
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 986
_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 53.8
_NOE_completeness_stats.Constraint_unexpanded_count 3332
_NOE_completeness_stats.Constraint_count 3332
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2575
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 730
_NOE_completeness_stats.Constraint_surplus_count 216
_NOE_completeness_stats.Constraint_observed_count 2386
_NOE_completeness_stats.Constraint_expected_count 2403
_NOE_completeness_stats.Constraint_matched_count 1294
_NOE_completeness_stats.Constraint_unmatched_count 1092
_NOE_completeness_stats.Constraint_exp_nonobs_count 1109
_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 925 715 454 63.5 1.0 .
medium-range 436 436 232 53.2 -0.2 .
long-range 1025 1252 608 48.6 -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 23 13 0 0 5 2 3 2 1 0 . 0 56.5 56.5
shell 2.00 2.50 295 220 0 4 26 65 68 36 14 7 . 0 74.6 73.3
shell 2.50 3.00 432 292 0 1 10 50 92 78 44 15 . 2 67.6 70.0
shell 3.00 3.50 587 304 0 0 1 20 71 101 76 30 . 5 51.8 62.0
shell 3.50 4.00 1066 465 0 0 0 4 68 145 167 58 . 23 43.6 53.8
shell 4.00 4.50 1560 503 0 0 0 0 17 78 206 145 . 57 32.2 45.3
shell 4.50 5.00 2203 365 0 0 0 0 0 16 82 154 . 113 16.6 35.1
shell 5.00 5.50 2767 161 0 0 0 0 0 0 10 49 . 102 5.8 26.0
shell 5.50 6.00 3211 55 0 0 0 0 0 0 0 7 . 48 1.7 19.6
shell 6.00 6.50 3578 6 0 0 0 0 0 0 0 0 . 6 0.2 15.2
shell 6.50 7.00 3948 1 0 0 0 0 0 0 0 0 . 1 0.0 12.1
shell 7.00 7.50 4461 1 0 0 0 0 0 0 0 0 . 1 0.0 9.9
shell 7.50 8.00 4762 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 8.00 8.50 5160 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 8.50 9.00 5580 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
sums . . 39633 2386 0 5 42 141 319 456 600 465 . 358 . .
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 -2.4 >sigma
1 2 ASP 4 9 10 3 30.0 -1.1 >sigma
1 3 GLU 5 12 10 5 50.0 -0.2 .
1 4 ASP 4 11 11 6 54.5 0.0 .
1 5 THR 4 17 20 9 45.0 -0.4 .
1 6 GLU 5 14 15 7 46.7 -0.3 .
1 7 ASP 4 16 17 9 52.9 -0.1 .
1 8 TRP 10 31 50 13 26.0 -1.2 >sigma
1 9 GLU 5 15 22 9 40.9 -0.6 .
1 10 THR 4 19 17 10 58.8 0.2 .
1 11 GLN 7 23 22 12 54.5 0.0 .
1 12 LEU 7 59 54 33 61.1 0.3 .
1 13 GLN 7 16 20 9 45.0 -0.4 .
1 14 ALA 3 23 15 11 73.3 0.8 .
1 15 ASN 6 29 20 15 75.0 0.9 .
1 16 ARG 7 20 32 12 37.5 -0.7 .
1 17 ASP 4 21 18 12 66.7 0.5 .
1 18 GLU 5 24 20 11 55.0 0.0 .
1 19 LYS 7 22 30 13 43.3 -0.5 .
1 20 ASP 4 11 18 8 44.4 -0.4 .
1 21 ARG 7 22 25 13 52.0 -0.1 .
1 22 PHE 7 30 44 23 52.3 -0.1 .
1 23 PHE 7 35 46 28 60.9 0.3 .
1 24 SER 4 17 14 9 64.3 0.4 .
1 25 GLU 5 20 21 11 52.4 -0.1 .
1 26 HIS 6 24 20 13 65.0 0.5 .
1 27 ARG 7 14 25 5 20.0 -1.5 >sigma
1 28 GLN 7 7 6 2 33.3 -0.9 .
1 29 SER 4 7 19 4 21.1 -1.5 >sigma
1 30 PRO 5 20 40 14 35.0 -0.8 .
1 31 ILE 6 35 52 24 46.2 -0.4 .
1 32 PRO 5 6 26 5 19.2 -1.5 >sigma
1 33 PRO 5 14 11 7 63.6 0.4 .
1 34 GLU 5 16 14 8 57.1 0.1 .
1 35 GLU 5 17 24 10 41.7 -0.6 .
1 36 ARG 7 31 25 15 60.0 0.3 .
1 37 ASP 4 14 11 5 45.5 -0.4 .
1 38 ASP 4 8 8 5 62.5 0.4 .
1 39 PHE 7 23 14 11 78.6 1.1 >sigma
1 40 ASP 4 9 6 3 50.0 -0.2 .
1 41 GLY 3 2 5 0 0.0 -2.4 >sigma
1 42 LEU 7 13 28 7 25.0 -1.3 >sigma
1 43 SER 4 8 6 4 66.7 0.5 .
1 44 TYR 6 5 19 3 15.8 -1.7 >sigma
1 45 PHE 7 7 32 5 15.6 -1.7 >sigma
1 46 ASP 4 5 15 4 26.7 -1.2 >sigma
1 47 PRO 5 17 30 10 33.3 -0.9 .
1 48 ASP 4 7 20 1 5.0 -2.2 >sigma
1 49 PRO 5 14 15 6 40.0 -0.6 .
1 50 ASP 4 6 12 5 41.7 -0.6 .
1 51 TYR 6 23 28 15 53.6 -0.0 .
1 52 ARG 7 22 32 14 43.8 -0.5 .
1 53 VAL 5 51 38 24 63.2 0.4 .
1 54 GLU 5 22 18 13 72.2 0.8 .
1 55 ALA 3 44 33 27 81.8 1.2 >sigma
1 56 THR 4 42 17 17 100.0 2.0 >sigma
1 57 VAL 5 71 53 34 64.2 0.4 .
1 58 THR 4 34 21 18 85.7 1.4 >sigma
1 59 VAL 5 49 40 30 75.0 0.9 .
1 60 HIS 6 32 20 18 90.0 1.6 >sigma
1 61 GLU 5 17 10 9 90.0 1.6 >sigma
1 62 THR 4 17 13 12 92.3 1.7 >sigma
1 63 PRO 5 33 27 20 74.1 0.9 .
1 64 GLU 5 25 16 13 81.3 1.2 >sigma
1 65 SER 4 27 16 12 75.0 0.9 .
1 66 VAL 5 44 37 21 56.8 0.1 .
1 67 ASP 4 27 10 9 90.0 1.6 >sigma
1 68 LEU 7 56 64 35 54.7 0.0 .
1 69 GLU 5 27 27 9 33.3 -0.9 .
1 70 THR 4 37 27 20 74.1 0.9 .
1 71 SER 4 7 16 4 25.0 -1.3 >sigma
1 72 ASP 4 11 13 6 46.2 -0.4 .
1 73 ASP 4 12 11 5 45.5 -0.4 .
1 74 ARG 7 22 18 14 77.8 1.0 >sigma
1 75 THR 4 31 23 17 73.9 0.9 .
1 76 VAL 5 48 36 27 75.0 0.9 .
1 77 ARG 7 30 34 17 50.0 -0.2 .
1 78 TYR 6 66 56 37 66.1 0.5 .
1 79 LEU 7 46 41 20 48.8 -0.2 .
1 80 HIS 6 46 37 25 67.6 0.6 .
1 81 VAL 5 48 40 26 65.0 0.5 .
1 82 ALA 3 39 34 25 73.5 0.8 .
1 83 THR 4 40 30 25 83.3 1.3 >sigma
1 84 LEU 7 56 68 36 52.9 -0.1 .
1 85 SER 4 28 15 10 66.7 0.5 .
1 86 PHE 7 82 67 52 77.6 1.0 >sigma
1 87 ASP 4 28 14 10 71.4 0.8 .
1 88 LEU 7 66 57 35 61.4 0.3 .
1 89 ASP 4 33 15 14 93.3 1.7 >sigma
1 90 GLY 3 13 8 6 75.0 0.9 .
1 91 GLU 5 30 17 12 70.6 0.7 .
1 92 SER 4 22 9 7 77.8 1.0 >sigma
1 93 ARG 7 50 49 30 61.2 0.3 .
1 94 ASP 4 20 17 13 76.5 1.0 .
1 95 LEU 7 68 67 45 67.2 0.6 .
1 96 HIS 6 18 32 9 28.1 -1.1 >sigma
1 97 ALA 3 39 33 21 63.6 0.4 .
1 98 PHE 7 56 66 33 50.0 -0.2 .
1 99 ARG 7 47 52 26 50.0 -0.2 .
1 100 GLN 7 42 28 24 85.7 1.4 >sigma
1 101 ALA 3 28 18 12 66.7 0.5 .
1 102 ALA 3 16 7 5 71.4 0.8 .
1 103 ASP 4 31 20 13 65.0 0.5 .
1 104 GLU 5 14 8 6 75.0 0.9 .
1 105 SER 4 18 13 11 84.6 1.3 >sigma
1 106 ARG 7 31 38 15 39.5 -0.6 .
1 107 THR 4 33 16 11 68.8 0.6 .
1 108 LEU 7 55 52 25 48.1 -0.3 .
1 109 PHE 7 45 52 26 50.0 -0.2 .
1 110 VAL 5 54 53 31 58.5 0.2 .
1 111 PRO 5 13 39 9 23.1 -1.4 >sigma
1 112 PHE 7 43 61 26 42.6 -0.5 .
1 113 ARG 7 25 32 15 46.9 -0.3 .
1 114 ASP 4 24 30 14 46.7 -0.3 .
1 115 LYS 7 39 31 22 71.0 0.7 .
1 116 THR 4 45 29 26 89.7 1.5 >sigma
1 117 THR 4 26 24 15 62.5 0.4 .
1 118 GLY 3 8 18 7 38.9 -0.7 .
1 119 GLN 7 21 17 11 64.7 0.5 .
1 120 GLN 7 29 24 19 79.2 1.1 >sigma
1 121 SER 4 9 14 5 35.7 -0.8 .
1 122 TYR 6 2 12 1 8.3 -2.0 >sigma
1 123 ASP 4 12 14 7 50.0 -0.2 .
1 124 GLY 3 5 8 4 50.0 -0.2 .
1 125 GLY 3 4 13 3 23.1 -1.4 >sigma
1 126 ARG 7 8 29 2 6.9 -2.1 >sigma
1 127 TYR 6 12 30 4 13.3 -1.8 >sigma
1 128 MET 6 57 46 27 58.7 0.2 .
1 129 GLU 5 40 29 19 65.5 0.5 .
1 130 LEU 7 63 49 30 61.2 0.3 .
1 131 GLU 5 18 20 10 50.0 -0.2 .
1 132 PRO 5 47 46 31 67.4 0.6 .
1 133 ASP 4 17 9 8 88.9 1.5 >sigma
1 134 ARG 7 30 26 16 61.5 0.3 .
1 135 ASP 4 17 18 9 50.0 -0.2 .
1 136 LEU 7 44 59 24 40.7 -0.6 .
1 137 SER 4 30 15 14 93.3 1.7 >sigma
1 138 ASP 4 34 23 19 82.6 1.2 >sigma
1 139 GLY 3 16 9 8 88.9 1.5 >sigma
1 140 ASP 4 36 24 19 79.2 1.1 >sigma
1 141 GLU 5 30 19 16 84.2 1.3 >sigma
1 142 ILE 6 60 62 38 61.3 0.3 .
1 143 THR 4 37 21 15 71.4 0.8 .
1 144 LEU 7 70 71 42 59.2 0.2 .
1 145 ASP 4 22 25 10 40.0 -0.6 .
1 146 PHE 7 60 62 34 54.8 0.0 .
1 147 ASN 6 13 27 5 18.5 -1.6 >sigma
1 148 LEU 7 37 40 17 42.5 -0.5 .
1 149 ALA 3 26 28 13 46.4 -0.3 .
1 150 TYR 6 11 27 5 18.5 -1.6 >sigma
1 151 SER 4 1 15 0 0.0 -2.4 >sigma
1 152 PRO 5 7 31 4 12.9 -1.8 >sigma
1 153 PHE 7 22 45 17 37.8 -0.7 .
1 154 CYS 4 15 22 8 36.4 -0.8 .
1 155 ALA 3 14 20 8 40.0 -0.6 .
1 156 TYR 6 19 36 12 33.3 -0.9 .
1 157 SER 4 23 19 13 68.4 0.6 .
1 158 ASP 4 12 7 6 85.7 1.4 >sigma
1 159 THR 4 17 16 11 68.8 0.6 .
1 160 PHE 7 30 44 21 47.7 -0.3 .
1 161 SER 4 6 6 2 33.3 -0.9 .
1 162 CYS 4 4 8 2 25.0 -1.3 >sigma
1 163 PRO 5 12 36 10 27.8 -1.2 >sigma
1 164 LEU 7 4 10 3 30.0 -1.1 >sigma
1 165 PRO 5 7 22 4 18.2 -1.6 >sigma
1 166 PRO 5 5 30 2 6.7 -2.1 >sigma
1 167 GLU 5 20 14 8 57.1 0.1 .
1 168 SER 4 11 11 6 54.5 0.0 .
1 169 ASN 6 26 40 14 35.0 -0.8 .
1 170 TRP 10 30 26 17 65.4 0.5 .
1 171 LEU 7 63 63 38 60.3 0.3 .
1 172 GLU 5 24 15 11 73.3 0.8 .
1 173 THR 4 56 31 26 83.9 1.3 >sigma
1 174 ALA 3 32 23 16 69.6 0.7 .
1 175 VAL 5 47 42 25 59.5 0.2 .
1 176 THR 4 25 11 11 100.0 2.0 >sigma
1 177 ALA 3 23 20 12 60.0 0.3 .
1 178 GLY 3 2 12 2 16.7 -1.6 >sigma
1 179 GLU 5 2 11 1 9.1 -2.0 >sigma
1 180 ARG 7 3 9 2 22.2 -1.4 >sigma
1 181 THR 4 6 7 5 71.4 0.8 .
1 182 ASP 4 13 7 7 100.0 2.0 >sigma
1 183 LEU 7 20 14 12 85.7 1.4 >sigma
1 184 GLU 5 16 14 9 64.3 0.4 .
1 185 HIS 6 1 4 1 25.0 -1.3 >sigma
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 8:06:42 PM GMT (wattos1)