NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447917 |
2krg   |
16638 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2krg
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 216
_NOE_completeness_stats.Total_atom_count 3293
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1167
_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 51.5
_NOE_completeness_stats.Constraint_unexpanded_count 2754
_NOE_completeness_stats.Constraint_count 2754
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2092
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 37
_NOE_completeness_stats.Constraint_intraresidue_count 697
_NOE_completeness_stats.Constraint_surplus_count 304
_NOE_completeness_stats.Constraint_observed_count 1716
_NOE_completeness_stats.Constraint_expected_count 1841
_NOE_completeness_stats.Constraint_matched_count 949
_NOE_completeness_stats.Constraint_unmatched_count 767
_NOE_completeness_stats.Constraint_exp_nonobs_count 892
_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 654 899 414 46.1 -0.9 .
medium-range 324 317 165 52.1 -0.1 .
long-range 738 625 370 59.2 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 4 4 0 0 4 0 0 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 185 139 1 16 46 49 15 9 3 0 . 0 75.1 75.7
shell 2.50 3.00 373 229 0 4 48 97 47 30 3 0 . 0 61.4 66.2
shell 3.00 3.50 470 243 0 0 14 80 79 50 18 2 . 0 51.7 59.6
shell 3.50 4.00 809 334 0 0 4 44 119 119 37 11 . 0 41.3 51.5
shell 4.00 4.50 1222 356 0 0 0 10 80 167 70 26 . 3 29.1 42.6
shell 4.50 5.00 1731 218 0 0 0 2 8 71 95 41 . 1 12.6 31.8
shell 5.00 5.50 2353 137 0 0 0 0 0 10 55 71 . 1 5.8 23.2
shell 5.50 6.00 2665 49 0 0 0 0 0 2 6 41 . 0 1.8 17.4
shell 6.00 6.50 2884 6 0 0 0 0 0 1 2 3 . 0 0.2 13.5
shell 6.50 7.00 3189 1 0 0 0 0 0 0 0 1 . 0 0.0 10.8
shell 7.00 7.50 3414 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
shell 7.50 8.00 3780 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 8.00 8.50 3994 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.50 9.00 4127 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5
sums . . 31200 1716 1 20 116 282 348 459 289 196 . 5 . .
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 GLY 3 0 2 0 0.0 -1.5 >sigma
1 2 ILE 6 9 7 3 42.9 0.0 .
1 3 ASP 4 17 18 13 72.2 1.0 >sigma
1 4 PRO 5 17 14 10 71.4 1.0 >sigma
1 5 PHE 7 27 27 16 59.3 0.6 .
1 6 THR 4 23 22 17 77.3 1.2 >sigma
1 7 MET 6 24 20 14 70.0 1.0 .
1 8 LEU 7 53 40 28 70.0 1.0 .
1 9 ARG 7 18 18 8 44.4 0.1 .
1 10 PRO 5 25 46 16 34.8 -0.3 .
1 11 ARG 7 21 20 14 70.0 1.0 .
1 12 LEU 7 66 49 35 71.4 1.0 >sigma
1 13 CYS 4 35 23 18 78.3 1.2 >sigma
1 14 THR 4 36 20 18 90.0 1.7 >sigma
1 15 MET 6 65 51 33 64.7 0.8 .
1 16 LYS 7 37 23 15 65.2 0.8 .
1 17 LYS 7 48 34 22 64.7 0.8 .
1 18 GLY 3 12 10 6 60.0 0.6 .
1 19 PRO 5 3 10 3 30.0 -0.5 .
1 20 SER 4 2 7 2 28.6 -0.5 .
1 21 GLY 3 7 12 5 41.7 -0.0 .
1 22 TYR 6 40 46 21 45.7 0.1 .
1 23 GLY 3 4 14 1 7.1 -1.3 >sigma
1 24 PHE 7 53 49 33 67.3 0.9 .
1 25 ASN 6 19 13 7 53.8 0.4 .
1 26 LEU 7 16 24 8 33.3 -0.3 .
1 27 HIS 6 0 8 0 0.0 -1.5 >sigma
1 28 SER 4 0 6 0 0.0 -1.5 >sigma
1 29 ASP 4 8 12 6 50.0 0.3 .
1 30 LYS 7 2 7 0 0.0 -1.5 >sigma
1 31 SER 4 3 9 1 11.1 -1.1 >sigma
1 32 LYS 7 18 14 12 85.7 1.5 >sigma
1 33 PRO 5 10 7 7 100.0 2.0 >sigma
1 34 GLY 3 7 7 4 57.1 0.5 .
1 35 GLN 7 6 13 4 30.8 -0.4 .
1 36 PHE 7 21 19 11 57.9 0.5 .
1 37 ILE 6 78 53 31 58.5 0.5 .
1 38 ARG 7 11 14 6 42.9 0.0 .
1 39 SER 4 19 18 11 61.1 0.6 .
1 40 VAL 5 56 37 28 75.7 1.2 >sigma
1 41 ASP 4 24 12 10 83.3 1.4 >sigma
1 42 PRO 5 11 9 7 77.8 1.2 >sigma
1 43 ASP 4 10 6 5 83.3 1.4 >sigma
1 44 SER 4 24 18 10 55.6 0.4 .
1 45 PRO 5 18 25 11 44.0 0.0 .
1 46 ALA 3 37 36 19 52.8 0.3 .
1 47 GLU 5 25 25 15 60.0 0.6 .
1 48 ALA 3 22 13 9 69.2 0.9 .
1 49 SER 4 25 23 14 60.9 0.6 .
1 50 GLY 3 11 8 5 62.5 0.7 .
1 51 LEU 7 64 56 29 51.8 0.3 .
1 52 ARG 7 18 17 9 52.9 0.4 .
1 53 ALA 3 29 21 16 76.2 1.2 >sigma
1 54 GLN 7 17 12 7 58.3 0.5 .
1 55 ASP 4 29 24 14 58.3 0.5 .
1 56 ARG 7 20 26 11 42.3 -0.0 .
1 57 ILE 6 56 51 27 52.9 0.4 .
1 58 VAL 5 36 38 18 47.4 0.2 .
1 59 GLU 5 64 38 27 71.1 1.0 .
1 60 VAL 5 65 48 30 62.5 0.7 .
1 61 ASN 6 35 32 19 59.4 0.6 .
1 62 GLY 3 19 15 8 53.3 0.4 .
1 63 VAL 5 23 22 8 36.4 -0.2 .
1 64 CYS 4 22 10 6 60.0 0.6 .
1 65 MET 6 36 40 17 42.5 -0.0 .
1 66 GLU 5 19 14 9 64.3 0.8 .
1 67 GLY 3 4 7 3 42.9 0.0 .
1 68 LYS 7 10 23 6 26.1 -0.6 .
1 69 GLN 7 14 15 7 46.7 0.1 .
1 70 HIS 6 8 15 6 40.0 -0.1 .
1 71 GLY 3 19 16 8 50.0 0.3 .
1 72 ASP 4 16 26 8 30.8 -0.4 .
1 73 VAL 5 35 42 20 47.6 0.2 .
1 74 VAL 5 24 31 14 45.2 0.1 .
1 75 SER 4 17 21 10 47.6 0.2 .
1 76 ALA 3 33 25 15 60.0 0.6 .
1 77 ILE 6 44 49 27 55.1 0.4 .
1 78 ARG 7 18 21 8 38.1 -0.2 .
1 79 ALA 3 11 13 7 53.8 0.4 .
1 80 GLY 3 15 16 9 56.3 0.5 .
1 81 GLY 3 11 7 3 42.9 0.0 .
1 82 ASP 4 15 15 6 40.0 -0.1 .
1 83 GLU 5 45 25 19 76.0 1.2 >sigma
1 84 THR 4 59 34 26 76.5 1.2 >sigma
1 85 LYS 7 59 39 31 79.5 1.3 >sigma
1 86 LEU 7 83 53 33 62.3 0.7 .
1 87 LEU 7 91 69 46 66.7 0.8 .
1 88 VAL 5 74 45 35 77.8 1.2 >sigma
1 89 VAL 5 50 50 34 68.0 0.9 .
1 90 ASP 4 19 20 13 65.0 0.8 .
1 91 ARG 7 13 18 9 50.0 0.3 .
1 92 GLU 5 25 25 18 72.0 1.0 >sigma
1 93 THR 4 48 47 36 76.6 1.2 >sigma
1 94 ASP 4 25 26 19 73.1 1.1 >sigma
1 95 GLU 5 26 20 16 80.0 1.3 >sigma
1 96 PHE 7 28 36 17 47.2 0.2 .
1 97 PHE 7 64 62 38 61.3 0.6 .
1 98 LYS 7 21 20 14 70.0 1.0 .
1 99 LYS 7 19 21 11 52.4 0.3 .
1 100 CYS 4 24 21 16 76.2 1.2 >sigma
1 101 ARG 7 16 13 7 53.8 0.4 .
1 102 VAL 5 44 34 26 76.5 1.2 >sigma
1 103 ILE 6 19 15 13 86.7 1.5 >sigma
1 104 PRO 5 23 37 16 43.2 0.0 .
1 105 SER 4 24 20 13 65.0 0.8 .
1 106 GLN 7 66 40 33 82.5 1.4 >sigma
1 107 GLU 5 25 16 12 75.0 1.1 >sigma
1 108 HIS 6 40 30 19 63.3 0.7 .
1 109 LEU 7 45 41 23 56.1 0.5 .
1 110 ASN 6 1 8 1 12.5 -1.1 >sigma
1 111 GLY 3 1 6 1 16.7 -0.9 .
1 112 PRO 5 1 5 1 20.0 -0.8 .
1 113 LEU 7 25 25 12 48.0 0.2 .
1 114 PRO 5 25 29 20 69.0 0.9 .
1 115 VAL 5 10 11 9 81.8 1.4 >sigma
1 116 PRO 5 10 8 7 87.5 1.6 >sigma
1 117 PHE 7 7 7 3 42.9 0.0 .
1 118 THR 4 5 8 4 50.0 0.3 .
1 119 ASN 6 5 8 5 62.5 0.7 .
1 120 GLY 3 2 7 2 28.6 -0.5 .
1 121 GLU 5 8 9 6 66.7 0.8 .
1 122 ILE 6 15 11 11 100.0 2.0 >sigma
1 123 GLN 7 8 9 6 66.7 0.8 .
1 124 LYS 7 2 9 2 22.2 -0.7 .
1 125 GLU 5 1 10 1 10.0 -1.2 >sigma
1 126 ASN 6 0 9 0 0.0 -1.5 >sigma
1 127 SER 4 0 8 0 0.0 -1.5 >sigma
1 128 ARG 7 3 9 3 33.3 -0.3 .
1 129 GLU 5 7 9 6 66.7 0.8 .
1 130 ALA 3 7 7 5 71.4 1.0 >sigma
1 131 LEU 7 8 6 5 83.3 1.4 >sigma
1 132 ALA 3 7 5 5 100.0 2.0 >sigma
1 133 GLU 5 7 6 5 83.3 1.4 >sigma
1 134 ALA 3 7 7 5 71.4 1.0 >sigma
1 135 ALA 3 6 5 4 80.0 1.3 >sigma
1 136 LEU 7 8 5 5 100.0 2.0 >sigma
1 137 GLU 5 5 7 4 57.1 0.5 .
1 138 SER 4 1 8 1 12.5 -1.1 >sigma
1 139 PRO 5 3 8 3 37.5 -0.2 .
1 140 ARG 7 3 8 3 37.5 -0.2 .
1 141 PRO 5 2 9 1 11.1 -1.1 >sigma
1 142 ALA 3 3 6 2 33.3 -0.3 .
1 143 LEU 7 3 5 2 40.0 -0.1 .
1 144 VAL 5 3 7 3 42.9 0.0 .
1 145 ARG 7 3 10 2 20.0 -0.8 .
1 146 SER 4 0 9 0 0.0 -1.5 >sigma
1 147 ALA 3 0 7 0 0.0 -1.5 >sigma
1 148 SER 4 0 7 0 0.0 -1.5 >sigma
1 149 SER 4 0 8 0 0.0 -1.5 >sigma
1 150 ASP 4 1 7 1 14.3 -1.0 >sigma
1 151 THR 4 1 7 1 14.3 -1.0 >sigma
1 152 SER 4 3 7 3 42.9 0.0 .
1 153 GLU 5 5 7 5 71.4 1.0 >sigma
1 154 GLU 5 5 9 5 55.6 0.4 .
1 155 LEU 7 5 9 5 55.6 0.4 .
1 156 ASN 6 3 8 3 37.5 -0.2 .
1 157 SER 4 1 8 1 12.5 -1.1 >sigma
1 158 GLN 7 1 9 1 11.1 -1.1 >sigma
1 159 ASP 4 4 7 3 42.9 0.0 .
1 160 SER 4 4 6 3 50.0 0.3 .
1 161 PRO 5 2 8 2 25.0 -0.6 .
1 162 PRO 5 1 7 1 14.3 -1.0 >sigma
1 163 LYS 7 0 8 0 0.0 -1.5 >sigma
1 164 GLN 7 0 8 0 0.0 -1.5 >sigma
1 165 ASP 4 0 7 0 0.0 -1.5 >sigma
1 166 SER 4 0 7 0 0.0 -1.5 >sigma
1 167 THR 4 1 6 1 16.7 -0.9 .
1 168 ALA 3 4 7 4 57.1 0.5 .
1 169 PRO 5 3 7 3 42.9 0.0 .
1 170 SER 4 0 7 0 0.0 -1.5 >sigma
1 171 SER 4 0 8 0 0.0 -1.5 >sigma
1 172 THR 4 0 8 0 0.0 -1.5 >sigma
1 173 SER 4 0 8 0 0.0 -1.5 >sigma
1 174 SER 4 0 8 0 0.0 -1.5 >sigma
1 175 SER 4 4 8 3 37.5 -0.2 .
1 176 ASP 4 5 8 4 50.0 0.3 .
1 177 PRO 5 5 10 5 50.0 0.3 .
1 178 ILE 6 6 9 6 66.7 0.8 .
1 179 LEU 7 9 8 7 87.5 1.6 >sigma
1 180 ASP 4 14 15 9 60.0 0.6 .
1 181 PHE 7 4 11 3 27.3 -0.5 .
1 182 ASN 6 5 14 5 35.7 -0.3 .
1 183 ILE 6 17 25 14 56.0 0.5 .
1 184 SER 4 10 14 7 50.0 0.3 .
1 185 LEU 7 7 16 5 31.3 -0.4 .
1 186 ALA 3 9 16 6 37.5 -0.2 .
1 187 MET 6 11 19 10 52.6 0.3 .
1 188 ALA 3 5 16 5 31.3 -0.4 .
1 189 LYS 7 3 14 3 21.4 -0.8 .
1 190 GLU 5 4 16 4 25.0 -0.6 .
1 191 ARG 7 3 13 3 23.1 -0.7 .
1 192 ALA 3 5 12 3 25.0 -0.6 .
1 193 HIS 6 4 11 2 18.2 -0.9 .
1 194 GLN 7 0 10 0 0.0 -1.5 >sigma
1 195 LYS 7 0 10 0 0.0 -1.5 >sigma
1 196 ARG 7 0 9 0 0.0 -1.5 >sigma
1 197 SER 4 0 8 0 0.0 -1.5 >sigma
1 198 SER 4 0 8 0 0.0 -1.5 >sigma
1 199 LYS 7 0 9 0 0.0 -1.5 >sigma
1 200 ARG 7 0 9 0 0.0 -1.5 >sigma
1 201 ALA 3 0 7 0 0.0 -1.5 >sigma
1 202 PRO 5 0 6 0 0.0 -1.5 >sigma
1 203 GLN 7 0 8 0 0.0 -1.5 >sigma
1 204 MET 6 0 10 0 0.0 -1.5 >sigma
1 205 ASP 4 0 9 0 0.0 -1.5 >sigma
1 206 TRP 10 0 8 0 0.0 -1.5 >sigma
1 207 SER 4 0 8 0 0.0 -1.5 >sigma
1 208 LYS 7 0 9 0 0.0 -1.5 >sigma
1 209 LYS 7 0 10 0 0.0 -1.5 >sigma
1 210 ASN 6 0 9 0 0.0 -1.5 >sigma
1 211 GLU 5 0 9 0 0.0 -1.5 >sigma
1 212 LEU 7 0 8 0 0.0 -1.5 >sigma
1 213 PHE 7 0 8 0 0.0 -1.5 >sigma
1 214 SER 4 0 9 0 0.0 -1.5 >sigma
1 215 ASN 6 0 8 0 0.0 -1.5 >sigma
1 216 LEU 7 2 4 0 0.0 -1.5 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 1:39:37 PM GMT (wattos1)