NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653353 |
6ztg   |
34534 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6ztg
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 193
_NOE_completeness_stats.Total_atom_count 2863
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 992
_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 39.6
_NOE_completeness_stats.Constraint_unexpanded_count 1785
_NOE_completeness_stats.Constraint_count 2313
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1815
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 785
_NOE_completeness_stats.Constraint_surplus_count 166
_NOE_completeness_stats.Constraint_observed_count 1362
_NOE_completeness_stats.Constraint_expected_count 1686
_NOE_completeness_stats.Constraint_matched_count 667
_NOE_completeness_stats.Constraint_unmatched_count 695
_NOE_completeness_stats.Constraint_exp_nonobs_count 1019
_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 590 774 334 43.2 0.8 .
medium-range 334 319 129 40.4 0.2 .
long-range 438 593 204 34.4 -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 24 8 0 2 2 2 0 0 0 0 . 0 33.3 33.3
shell 2.00 2.50 179 100 7 42 31 7 3 8 1 0 . 0 55.9 53.2
shell 2.50 3.00 320 175 4 18 61 44 18 16 10 2 . 1 54.7 54.1
shell 3.00 3.50 452 185 0 9 62 37 46 12 10 3 . 6 40.9 48.0
shell 3.50 4.00 711 199 0 5 19 44 52 38 19 16 . 6 28.0 39.6
shell 4.00 4.50 1191 259 0 0 19 31 58 60 50 25 . 16 21.7 32.2
shell 4.50 5.00 1693 198 0 0 3 12 26 48 41 43 . 25 11.7 24.6
shell 5.00 5.50 2105 119 0 0 1 3 12 23 29 32 . 19 5.7 18.6
shell 5.50 6.00 2320 62 0 0 0 3 6 15 7 19 . 12 2.7 14.5
shell 6.00 6.50 2562 29 0 0 0 0 2 6 7 8 . 6 1.1 11.5
shell 6.50 7.00 2843 19 0 0 0 0 0 2 3 10 . 4 0.7 9.4
shell 7.00 7.50 3052 6 0 0 0 0 0 0 0 4 . 2 0.2 7.8
shell 7.50 8.00 3165 2 0 0 0 0 0 0 1 0 . 1 0.1 6.6
shell 8.00 8.50 3271 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.50 9.00 3481 1 0 0 0 0 0 0 0 1 . 0 0.0 5.0
sums . . 27369 1362 11 76 198 183 223 228 178 163 . 98 . .
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 ASP 4 2 6 2 33.3 -0.1 .
1 2 GLY 3 0 6 0 0.0 -1.5 >sigma
1 3 GLN 7 2 12 1 8.3 -1.1 >sigma
1 4 LYS 7 0 9 0 0.0 -1.5 >sigma
1 5 LYS 7 0 9 0 0.0 -1.5 >sigma
1 6 HIS 6 0 9 0 0.0 -1.5 >sigma
1 7 TYR 6 0 9 0 0.0 -1.5 >sigma
1 8 GLN 7 2 10 2 20.0 -0.7 .
1 9 ASP 4 5 9 5 55.6 0.8 .
1 10 GLU 5 4 9 4 44.4 0.3 .
1 11 PHE 7 3 9 2 22.2 -0.6 .
1 12 ALA 3 2 8 2 25.0 -0.5 .
1 13 ALA 3 4 9 3 33.3 -0.1 .
1 14 ILE 6 5 22 5 22.7 -0.6 .
1 15 PRO 5 10 14 6 42.9 0.3 .
1 16 LEU 7 8 6 4 66.7 1.2 >sigma
1 17 VAL 5 10 22 8 36.4 -0.0 .
1 18 PRO 5 3 27 2 7.4 -1.2 >sigma
1 19 LYS 7 1 9 1 11.1 -1.0 >sigma
1 20 ALA 3 2 10 0 0.0 -1.5 >sigma
1 21 GLY 3 2 6 1 16.7 -0.8 .
1 22 ASP 4 5 6 3 50.0 0.6 .
1 23 ARG 7 3 8 3 37.5 0.0 .
1 24 ASP 4 4 8 4 50.0 0.6 .
1 25 GLU 5 5 8 3 37.5 0.0 .
1 26 PRO 5 4 9 3 33.3 -0.1 .
1 27 ASP 4 4 8 4 50.0 0.6 .
1 28 MET 6 3 9 3 33.3 -0.1 .
1 29 MET 6 4 10 3 30.0 -0.3 .
1 30 PRO 5 5 8 2 25.0 -0.5 .
1 31 ALA 3 3 7 2 28.6 -0.3 .
1 32 ALA 3 2 7 2 28.6 -0.3 .
1 33 THR 4 4 8 4 50.0 0.6 .
1 34 GLN 7 4 7 4 57.1 0.8 .
1 35 ALA 3 3 7 2 28.6 -0.3 .
1 36 LEU 7 3 9 1 11.1 -1.0 >sigma
1 37 PRO 5 4 9 1 11.1 -1.0 >sigma
1 38 THR 4 3 7 2 28.6 -0.3 .
1 39 GLN 7 2 9 1 11.1 -1.0 >sigma
1 40 PRO 5 0 9 0 0.0 -1.5 >sigma
1 41 PRO 5 5 11 4 36.4 -0.0 .
1 42 GLU 5 8 11 8 72.7 1.5 >sigma
1 43 GLY 3 5 8 4 50.0 0.6 .
1 44 ALA 3 5 6 4 66.7 1.2 >sigma
1 45 ALA 3 6 6 5 83.3 1.9 >sigma
1 46 GLU 5 4 8 3 37.5 0.0 .
1 47 GLU 5 2 9 2 22.2 -0.6 .
1 48 VAL 5 4 10 4 40.0 0.1 .
1 49 ARG 7 3 10 3 30.0 -0.3 .
1 50 ALA 3 3 9 2 22.2 -0.6 .
1 51 GLY 3 2 6 1 16.7 -0.8 .
1 52 ASP 4 4 7 2 28.6 -0.3 .
1 53 ALA 3 2 7 2 28.6 -0.3 .
1 54 ALA 3 5 6 3 50.0 0.6 .
1 55 ALA 3 2 6 2 33.3 -0.1 .
1 56 PRO 5 3 6 2 33.3 -0.1 .
1 57 SER 4 3 7 3 42.9 0.3 .
1 58 LEU 7 1 8 1 12.5 -1.0 .
1 59 ASP 4 5 10 3 30.0 -0.3 .
1 60 PRO 5 8 8 7 87.5 2.1 >sigma
1 61 ALA 3 9 9 6 66.7 1.2 >sigma
1 62 THR 4 4 7 4 57.1 0.8 .
1 63 ILE 6 8 9 4 44.4 0.3 .
1 64 ALA 3 6 8 4 50.0 0.6 .
1 65 ALA 3 4 6 2 33.3 -0.1 .
1 66 ASN 6 0 7 0 0.0 -1.5 >sigma
1 67 ASN 6 5 12 3 25.0 -0.5 .
1 68 THR 4 4 9 2 22.2 -0.6 .
1 69 GLU 5 5 9 2 22.2 -0.6 .
1 70 PHE 7 4 9 3 33.3 -0.1 .
1 71 GLU 5 3 10 2 20.0 -0.7 .
1 72 PRO 5 0 8 0 0.0 -1.5 >sigma
1 73 GLU 5 0 8 0 0.0 -1.5 >sigma
1 74 PRO 5 0 9 0 0.0 -1.5 >sigma
1 75 ALA 3 0 7 0 0.0 -1.5 >sigma
1 76 PRO 5 7 6 2 33.3 -0.1 .
1 77 VAL 5 9 5 4 80.0 1.8 >sigma
1 78 ALA 3 6 7 2 28.6 -0.3 .
1 79 PRO 5 0 7 0 0.0 -1.5 >sigma
1 80 PRO 5 0 7 0 0.0 -1.5 >sigma
1 81 LYS 7 0 11 0 0.0 -1.5 >sigma
1 82 PRO 5 0 9 0 0.0 -1.5 >sigma
1 83 LYS 7 0 8 0 0.0 -1.5 >sigma
1 84 PRO 5 10 11 5 45.5 0.4 .
1 85 VAL 5 10 5 5 100.0 2.6 >sigma
1 86 GLU 5 8 10 4 40.0 0.1 .
1 87 PRO 5 0 8 0 0.0 -1.5 >sigma
1 88 PRO 5 0 5 0 0.0 -1.5 >sigma
1 89 LYS 7 0 7 0 0.0 -1.5 >sigma
1 90 PRO 5 5 9 1 11.1 -1.0 >sigma
1 91 LYS 7 7 10 4 40.0 0.1 .
1 92 VAL 5 11 12 8 66.7 1.2 >sigma
1 93 GLU 5 9 9 6 66.7 1.2 >sigma
1 94 ALA 3 4 6 1 16.7 -0.8 .
1 95 PRO 5 0 6 0 0.0 -1.5 >sigma
1 96 PRO 5 0 6 0 0.0 -1.5 >sigma
1 97 ALA 3 0 6 0 0.0 -1.5 >sigma
1 98 PRO 5 0 5 0 0.0 -1.5 >sigma
1 99 LYS 7 0 7 0 0.0 -1.5 >sigma
1 100 PRO 5 0 7 0 0.0 -1.5 >sigma
1 101 GLU 5 0 7 0 0.0 -1.5 >sigma
1 102 PRO 5 0 8 0 0.0 -1.5 >sigma
1 103 LYS 7 0 8 0 0.0 -1.5 >sigma
1 104 PRO 5 10 9 4 44.4 0.3 .
1 105 VAL 5 7 6 4 66.7 1.2 >sigma
1 106 VAL 5 10 11 4 36.4 -0.0 .
1 107 GLU 5 5 11 3 27.3 -0.4 .
1 108 GLU 5 5 18 4 22.2 -0.6 .
1 109 LYS 7 3 13 2 15.4 -0.9 .
1 110 ALA 3 5 24 3 12.5 -1.0 .
1 111 ALA 3 8 20 7 35.0 -0.1 .
1 112 PRO 5 6 14 3 21.4 -0.6 .
1 113 THR 4 5 18 3 16.7 -0.8 .
1 114 GLY 3 2 9 1 11.1 -1.0 >sigma
1 115 LYS 7 7 13 4 30.8 -0.2 .
1 116 ALA 3 23 24 9 37.5 0.0 .
1 117 TYR 6 67 47 28 59.6 0.9 .
1 118 VAL 5 53 52 25 48.1 0.5 .
1 119 VAL 5 30 46 12 26.1 -0.4 .
1 120 GLN 7 41 46 20 43.5 0.3 .
1 121 LEU 7 61 69 27 39.1 0.1 .
1 122 GLY 3 26 22 13 59.1 0.9 .
1 123 ALA 3 28 28 14 50.0 0.6 .
1 124 LEU 7 28 45 14 31.1 -0.2 .
1 125 LYS 7 15 29 10 34.5 -0.1 .
1 126 ASN 6 20 22 12 54.5 0.7 .
1 127 ALA 3 34 26 20 76.9 1.6 >sigma
1 128 ASP 4 24 16 9 56.3 0.8 .
1 129 LYS 7 35 32 16 50.0 0.6 .
1 130 VAL 5 46 59 25 42.4 0.2 .
1 131 ASN 6 22 21 13 61.9 1.0 >sigma
1 132 GLU 5 27 21 10 47.6 0.5 .
1 133 ILE 6 43 59 23 39.0 0.1 .
1 134 VAL 5 40 56 25 44.6 0.3 .
1 135 GLY 3 18 15 8 53.3 0.7 .
1 136 LYS 7 23 19 8 42.1 0.2 .
1 137 LEU 7 67 59 24 40.7 0.2 .
1 138 ARG 7 37 34 14 41.2 0.2 .
1 139 GLY 3 21 14 9 64.3 1.1 >sigma
1 140 ALA 3 30 15 13 86.7 2.0 >sigma
1 141 GLY 3 23 10 9 90.0 2.2 >sigma
1 142 TYR 6 40 35 16 45.7 0.4 .
1 143 ARG 7 17 16 5 31.3 -0.2 .
1 144 VAL 5 44 53 16 30.2 -0.3 .
1 145 TYR 6 51 37 20 54.1 0.7 .
1 146 THR 4 36 29 17 58.6 0.9 .
1 147 SER 4 15 25 8 32.0 -0.2 .
1 148 PRO 5 3 13 1 7.7 -1.2 >sigma
1 149 SER 4 1 11 1 9.1 -1.1 >sigma
1 150 THR 4 8 16 3 18.8 -0.7 .
1 151 PRO 5 16 30 9 30.0 -0.3 .
1 152 VAL 5 22 29 9 31.0 -0.2 .
1 153 GLN 7 16 17 12 70.6 1.4 >sigma
1 154 GLY 3 21 13 12 92.3 2.3 >sigma
1 155 LYS 7 21 27 10 37.0 0.0 .
1 156 ILE 6 26 33 15 45.5 0.4 .
1 157 THR 4 37 37 17 45.9 0.4 .
1 158 ARG 7 36 50 17 34.0 -0.1 .
1 159 ILE 6 78 68 32 47.1 0.4 .
1 160 LEU 7 62 61 26 42.6 0.3 .
1 161 VAL 5 44 66 24 36.4 -0.0 .
1 162 GLY 3 21 19 7 36.8 0.0 .
1 163 PRO 5 27 39 15 38.5 0.1 .
1 164 ASP 4 33 23 16 69.6 1.3 >sigma
1 165 ALA 3 19 16 11 68.8 1.3 >sigma
1 166 SER 4 32 17 10 58.8 0.9 .
1 167 LYS 7 39 34 18 52.9 0.7 .
1 168 ASP 4 22 17 7 41.2 0.2 .
1 169 LYS 7 21 19 11 57.9 0.9 .
1 170 LEU 7 48 52 21 40.4 0.2 .
1 171 LYS 7 36 37 18 48.6 0.5 .
1 172 GLY 3 19 10 8 80.0 1.8 >sigma
1 173 SER 4 30 20 14 70.0 1.4 >sigma
1 174 LEU 7 32 46 13 28.3 -0.3 .
1 175 GLY 3 8 12 4 33.3 -0.1 .
1 176 GLU 5 17 17 8 47.1 0.4 .
1 177 LEU 7 33 57 16 28.1 -0.3 .
1 178 LYS 7 23 17 10 58.8 0.9 .
1 179 GLN 7 27 15 14 93.3 2.3 >sigma
1 180 LEU 7 31 37 16 43.2 0.3 .
1 181 SER 4 34 37 22 59.5 0.9 .
1 182 GLY 3 20 10 10 100.0 2.6 >sigma
1 183 LEU 7 30 46 16 34.8 -0.1 .
1 184 SER 4 18 6 5 83.3 1.9 >sigma
1 185 GLY 3 30 14 10 71.4 1.4 >sigma
1 186 VAL 5 26 20 11 55.0 0.8 .
1 187 VAL 5 15 27 5 18.5 -0.7 .
1 188 MET 6 35 24 11 45.8 0.4 .
1 189 GLY 3 23 10 8 80.0 1.8 >sigma
1 190 TYR 6 55 44 27 61.4 1.0 >sigma
1 191 THR 4 7 8 3 37.5 0.0 .
1 192 PRO 5 12 20 10 50.0 0.6 .
1 193 ASN 6 4 3 3 100.0 2.6 >sigma
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 9:30:01 PM GMT (wattos1)