NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431756 |
2jqq   |
15290 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jqq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 204
_NOE_completeness_stats.Total_atom_count 2509
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 883
_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 38.4
_NOE_completeness_stats.Constraint_unexpanded_count 1809
_NOE_completeness_stats.Constraint_count 1810
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2397
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 189
_NOE_completeness_stats.Constraint_intraresidue_count 216
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 1404
_NOE_completeness_stats.Constraint_expected_count 2396
_NOE_completeness_stats.Constraint_matched_count 920
_NOE_completeness_stats.Constraint_unmatched_count 484
_NOE_completeness_stats.Constraint_exp_nonobs_count 1476
_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 448 806 320 39.7 0.3 .
medium-range 593 766 320 41.8 0.7 .
long-range 363 824 280 34.0 -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 39 25 0 0 1 1 3 10 4 4 . 2 64.1 64.1
shell 2.00 2.50 200 131 0 22 3 14 25 15 13 20 . 19 65.5 65.3
shell 2.50 3.00 458 273 0 80 15 25 50 17 18 31 . 37 59.6 61.5
shell 3.00 3.50 656 252 0 0 15 40 43 24 25 51 . 54 38.4 50.3
shell 3.50 4.00 1043 239 0 0 0 15 21 16 63 71 . 53 22.9 38.4
shell 4.00 4.50 1568 249 0 0 0 0 0 5 107 89 . 48 15.9 29.5
shell 4.50 5.00 2215 176 0 0 0 0 0 0 78 71 . 27 7.9 21.8
shell 5.00 5.50 2856 58 0 0 0 0 0 0 5 45 . 8 2.0 15.5
shell 5.50 6.00 3418 1 0 0 0 0 0 0 0 1 . 0 0.0 11.3
shell 6.00 6.50 3650 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 6.50 7.00 3976 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 7.00 7.50 4164 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 7.50 8.00 4764 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.00 8.50 5130 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 5298 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
sums . . 39435 1404 0 102 34 95 142 87 313 383 . 248 . .
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 51 LYS 7 5 9 4 44.4 0.4 .
1 52 THR 4 17 28 13 46.4 0.5 .
1 53 GLN 7 17 26 12 46.2 0.5 .
1 54 SER 4 10 14 5 35.7 -0.2 .
1 55 ASP 4 11 19 5 26.3 -0.8 .
1 56 LEU 7 29 62 20 32.3 -0.4 .
1 57 GLN 7 14 21 9 42.9 0.3 .
1 58 LYS 7 16 22 7 31.8 -0.4 .
1 59 PHE 7 47 65 32 49.2 0.7 .
1 60 MET 6 39 56 26 46.4 0.5 .
1 61 THR 4 15 19 11 57.9 1.3 >sigma
1 62 GLN 7 25 43 18 41.9 0.2 .
1 63 LEU 7 58 82 42 51.2 0.8 .
1 64 ASP 4 22 25 12 48.0 0.6 .
1 65 HIS 6 20 23 10 43.5 0.3 .
1 66 LEU 7 16 42 8 19.0 -1.2 >sigma
1 67 ILE 6 24 72 17 23.6 -0.9 .
1 68 LYS 7 13 22 6 27.3 -0.7 .
1 69 ASP 4 8 11 3 27.3 -0.7 .
1 70 ASP 4 8 15 5 33.3 -0.3 .
1 71 ILE 6 10 48 8 16.7 -1.4 >sigma
1 72 SER 4 7 15 2 13.3 -1.6 >sigma
1 73 ASN 6 5 14 2 14.3 -1.5 >sigma
1 74 THR 4 17 38 10 26.3 -0.8 .
1 75 GLN 7 20 33 12 36.4 -0.1 .
1 76 GLU 5 14 19 10 52.6 0.9 .
1 77 ILE 6 28 44 21 47.7 0.6 .
1 78 ILE 6 33 82 22 26.8 -0.7 .
1 79 LYS 7 21 36 13 36.1 -0.1 .
1 80 ASP 4 20 18 10 55.6 1.1 >sigma
1 81 VAL 5 41 65 27 41.5 0.2 .
1 82 LEU 7 39 76 28 36.8 -0.1 .
1 83 GLU 5 17 24 9 37.5 -0.0 .
1 84 TYR 6 33 64 23 35.9 -0.1 .
1 85 LEU 7 44 72 31 43.1 0.3 .
1 86 LYS 7 20 30 14 46.7 0.6 .
1 87 LYS 7 21 32 15 46.9 0.6 .
1 88 LEU 7 40 70 27 38.6 0.0 .
1 89 ASP 4 21 34 14 41.2 0.2 .
1 90 GLU 5 13 15 10 66.7 1.8 >sigma
1 91 ILE 6 29 65 24 36.9 -0.1 .
1 92 TYR 6 34 46 23 50.0 0.8 .
1 93 GLY 3 9 13 5 38.5 0.0 .
1 94 SER 4 9 12 3 25.0 -0.8 .
1 95 LEU 7 22 48 13 27.1 -0.7 .
1 96 ARG 7 4 11 2 18.2 -1.3 >sigma
1 97 ASN 6 5 14 3 21.4 -1.1 >sigma
1 98 HIS 6 0 9 0 0.0 -2.5 >sigma
1 99 SER 4 0 11 0 0.0 -2.5 >sigma
1 100 GLN 7 14 35 8 22.9 -1.0 .
1 101 LEU 7 10 47 10 21.3 -1.1 >sigma
1 102 THR 4 16 29 9 31.0 -0.5 .
1 103 GLU 5 14 18 7 38.9 0.1 .
1 104 ALA 3 25 37 16 43.2 0.3 .
1 105 LEU 7 34 62 25 40.3 0.1 .
1 106 SER 4 19 19 8 42.1 0.3 .
1 107 LEU 7 31 57 20 35.1 -0.2 .
1 108 GLY 3 16 22 7 31.8 -0.4 .
1 109 LYS 7 22 47 16 34.0 -0.3 .
1 110 ARG 7 23 27 15 55.6 1.1 >sigma
1 111 LEU 7 30 56 20 35.7 -0.2 .
1 112 SER 4 12 23 7 30.4 -0.5 .
1 113 LYS 7 16 13 9 69.2 2.0 >sigma
1 114 SER 4 17 19 9 47.4 0.6 .
1 115 LEU 7 25 51 14 27.5 -0.7 .
1 116 HIS 6 17 22 11 50.0 0.8 .
1 117 GLU 5 16 20 8 40.0 0.1 .
1 118 MET 6 35 46 21 45.7 0.5 .
1 119 CYS 4 14 17 7 41.2 0.2 .
1 120 GLY 3 8 11 6 54.5 1.1 >sigma
1 121 ILE 6 10 20 7 35.0 -0.2 .
1 122 GLU 5 5 16 4 25.0 -0.8 .
1 123 PRO 5 4 26 3 11.5 -1.7 >sigma
1 124 LEU 7 11 12 4 33.3 -0.3 .
1 125 GLU 5 28 31 19 61.3 1.5 >sigma
1 126 GLU 5 24 32 18 56.3 1.2 >sigma
1 127 GLU 5 20 24 11 45.8 0.5 .
1 128 ILE 6 43 75 32 42.7 0.3 .
1 129 CYS 4 26 32 16 50.0 0.8 .
1 130 SER 4 20 24 11 45.8 0.5 .
1 131 GLY 3 11 20 8 40.0 0.1 .
1 132 LEU 7 28 60 19 31.7 -0.4 .
1 133 ILE 6 23 60 18 30.0 -0.5 .
1 134 GLU 5 21 25 13 52.0 0.9 .
1 135 GLN 7 21 41 13 31.7 -0.4 .
1 136 LEU 7 21 43 13 30.2 -0.5 .
1 137 TYR 6 37 42 28 66.7 1.8 >sigma
1 138 LYS 7 14 34 9 26.5 -0.7 .
1 139 LEU 7 19 51 10 19.6 -1.2 >sigma
1 140 ILE 6 41 50 26 52.0 0.9 .
1 141 THR 4 16 20 11 55.0 1.1 >sigma
1 142 ALA 3 15 22 9 40.9 0.2 .
1 143 SER 4 25 28 14 50.0 0.8 .
1 144 ARG 7 19 25 15 60.0 1.4 >sigma
1 145 ARG 7 15 18 8 44.4 0.4 .
1 146 ILE 6 18 39 11 28.2 -0.6 .
1 147 LEU 7 38 54 27 50.0 0.8 .
1 148 GLU 5 13 15 8 53.3 1.0 .
1 149 SER 4 10 14 5 35.7 -0.2 .
1 150 CYS 4 2 11 2 18.2 -1.3 >sigma
1 151 ALA 3 5 14 4 28.6 -0.6 .
1 152 ASP 4 1 7 1 14.3 -1.5 >sigma
1 153 SER 4 0 9 0 0.0 -2.5 >sigma
1 154 ASN 6 0 7 0 0.0 -2.5 >sigma
1 155 SER 4 5 18 2 11.1 -1.7 >sigma
1 156 PRO 5 5 12 3 25.0 -0.8 .
1 157 TYR 6 5 18 3 16.7 -1.4 >sigma
1 158 ILE 6 15 41 12 29.3 -0.6 .
1 159 HIS 6 12 16 8 50.0 0.8 .
1 160 HIS 6 6 17 4 23.5 -0.9 .
1 161 LEU 7 20 50 12 24.0 -0.9 .
1 162 ARG 7 25 27 16 59.3 1.4 >sigma
1 163 ASN 6 8 18 6 33.3 -0.3 .
1 164 ASP 4 6 21 6 28.6 -0.6 .
1 165 TYR 6 46 54 32 59.3 1.4 >sigma
1 166 GLN 7 14 22 9 40.9 0.2 .
1 167 ASP 4 17 28 11 39.3 0.1 .
1 168 LEU 7 28 66 19 28.8 -0.6 .
1 169 LEU 7 25 37 16 43.2 0.3 .
1 170 GLN 7 16 22 13 59.1 1.4 >sigma
1 171 GLU 5 22 36 14 38.9 0.1 .
1 172 PHE 7 48 64 37 57.8 1.3 >sigma
1 173 GLN 7 19 19 13 68.4 2.0 >sigma
1 174 ILE 6 28 34 19 55.9 1.1 >sigma
1 175 SER 4 19 24 10 41.7 0.2 .
1 176 LEU 7 29 60 25 41.7 0.2 .
1 177 LYS 7 14 22 11 50.0 0.8 .
1 178 ILE 6 19 30 14 46.7 0.6 .
1 179 LEU 7 16 50 10 20.0 -1.2 >sigma
1 180 THR 4 13 27 9 33.3 -0.3 .
1 181 GLU 5 17 26 11 42.3 0.3 .
1 182 LYS 7 13 26 8 30.8 -0.5 .
1 183 CYS 4 11 16 8 50.0 0.8 .
1 184 LEU 7 18 20 11 55.0 1.1 >sigma
1 185 GLU 5 15 16 10 62.5 1.6 >sigma
1 186 ASN 6 16 17 9 52.9 1.0 .
1 187 PRO 5 12 13 9 69.2 2.0 >sigma
1 188 SER 4 5 11 5 45.5 0.5 .
1 189 SER 4 3 15 2 13.3 -1.6 >sigma
1 190 LEU 7 10 23 5 21.7 -1.1 >sigma
1 191 GLN 7 16 17 8 47.1 0.6 .
1 192 ASN 6 13 18 8 44.4 0.4 .
1 193 LEU 7 28 50 18 36.0 -0.1 .
1 194 SER 4 13 17 5 29.4 -0.6 .
1 195 LEU 7 14 25 10 40.0 0.1 .
1 196 THR 4 17 33 13 39.4 0.1 .
1 197 LEU 7 23 61 16 26.2 -0.8 .
1 198 VAL 5 11 21 8 38.1 0.0 .
1 199 SER 4 14 20 8 40.0 0.1 .
1 200 ILE 6 37 62 29 46.8 0.6 .
1 201 ILE 6 8 21 5 23.8 -0.9 .
1 202 LYS 7 0 9 0 0.0 -2.5 >sigma
1 203 THR 4 3 7 2 28.6 -0.6 .
1 204 ALA 3 3 2 2 100.0 4.0 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 6:05:46 PM GMT (wattos1)