NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641962 |
6f2x   |
34300 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6f2x
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 3211
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1104
_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 31.1
_NOE_completeness_stats.Constraint_unexpanded_count 1777
_NOE_completeness_stats.Constraint_count 1777
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2655
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 164
_NOE_completeness_stats.Constraint_intraresidue_count 378
_NOE_completeness_stats.Constraint_surplus_count 70
_NOE_completeness_stats.Constraint_observed_count 1165
_NOE_completeness_stats.Constraint_expected_count 2590
_NOE_completeness_stats.Constraint_matched_count 805
_NOE_completeness_stats.Constraint_unmatched_count 360
_NOE_completeness_stats.Constraint_exp_nonobs_count 1785
_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 428 925 298 32.2 0.9 .
medium-range 283 620 185 29.8 -0.8 .
long-range 454 1045 322 30.8 -0.1 .
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 18 15 0 3 5 5 2 0 0 0 . 0 83.3 83.3
shell 2.00 2.50 228 117 0 11 37 46 20 3 0 0 . 0 51.3 53.7
shell 2.50 3.00 468 237 0 6 35 120 71 5 0 0 . 0 50.6 51.7
shell 3.00 3.50 660 221 0 2 23 77 104 13 1 1 . 0 33.5 42.9
shell 3.50 4.00 1216 215 0 0 2 48 139 25 1 0 . 0 17.7 31.1
shell 4.00 4.50 1735 202 0 0 1 7 92 92 9 1 . 0 11.6 23.3
shell 4.50 5.00 2492 112 0 0 0 1 18 49 39 5 . 0 4.5 16.4
shell 5.00 5.50 3120 39 0 0 0 0 5 7 26 1 . 0 1.3 11.7
shell 5.50 6.00 3638 6 0 0 0 0 0 1 4 1 . 0 0.2 8.6
shell 6.00 6.50 3776 1 0 0 0 0 0 0 1 0 . 0 0.0 6.7
shell 6.50 7.00 4290 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 7.00 7.50 4646 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 7.50 8.00 5213 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.00 8.50 5748 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.50 9.00 6149 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
sums . . 43397 1165 0 22 103 304 451 195 81 9 . 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 1 GLY 3 1 2 0 0.0 -1.3 >sigma
1 2 GLU 5 1 6 0 0.0 -1.3 >sigma
1 3 SER 4 7 17 2 11.8 -0.7 .
1 4 PRO 5 20 38 14 36.8 0.4 .
1 5 GLN 7 6 31 3 9.7 -0.8 .
1 6 LEU 7 21 60 15 25.0 -0.1 .
1 7 VAL 5 47 53 31 58.5 1.5 >sigma
1 8 ILE 6 32 54 19 35.2 0.4 .
1 9 PHE 7 40 58 27 46.6 0.9 .
1 10 ASP 4 5 22 3 13.6 -0.6 .
1 11 LEU 7 1 31 0 0.0 -1.3 >sigma
1 12 ASP 4 0 11 0 0.0 -1.3 >sigma
1 13 GLY 3 0 9 0 0.0 -1.3 >sigma
1 14 THR 4 8 27 5 18.5 -0.4 .
1 15 LEU 7 1 46 1 2.2 -1.2 >sigma
1 16 THR 4 8 27 7 25.9 -0.1 .
1 17 ASP 4 6 9 4 44.4 0.8 .
1 18 SER 4 6 11 2 18.2 -0.4 .
1 19 ALA 3 13 16 9 56.3 1.3 >sigma
1 20 ARG 7 12 17 9 52.9 1.2 >sigma
1 21 GLY 3 5 22 3 13.6 -0.6 .
1 22 ILE 6 11 38 8 21.1 -0.3 .
1 23 VAL 5 29 41 25 61.0 1.6 >sigma
1 24 SER 4 10 16 7 43.8 0.8 .
1 25 SER 4 6 29 6 20.7 -0.3 .
1 26 PHE 7 47 64 37 57.8 1.4 >sigma
1 27 ARG 7 21 30 16 53.3 1.2 >sigma
1 28 HIS 6 12 17 9 52.9 1.2 >sigma
1 29 ALA 3 30 27 20 74.1 2.2 >sigma
1 30 LEU 7 30 53 22 41.5 0.7 .
1 31 ASN 6 12 17 9 52.9 1.2 >sigma
1 32 HIS 6 15 19 9 47.4 0.9 .
1 33 ILE 6 34 44 24 54.5 1.3 >sigma
1 34 GLY 3 7 10 3 30.0 0.1 .
1 35 ALA 3 14 23 9 39.1 0.5 .
1 36 PRO 5 10 8 6 75.0 2.2 >sigma
1 37 VAL 5 28 32 21 65.6 1.8 >sigma
1 38 PRO 5 13 24 11 45.8 0.9 .
1 39 GLU 5 4 9 4 44.4 0.8 .
1 40 GLY 3 3 7 3 42.9 0.7 .
1 41 ASP 4 2 9 2 22.2 -0.2 .
1 42 LEU 7 22 44 17 38.6 0.5 .
1 43 ALA 3 9 23 9 39.1 0.5 .
1 44 THR 4 12 19 10 52.6 1.2 >sigma
1 45 HIS 6 17 21 10 47.6 0.9 .
1 46 ILE 6 25 43 17 39.5 0.6 .
1 47 VAL 5 1 15 1 6.7 -1.0 .
1 48 GLY 3 0 7 0 0.0 -1.3 >sigma
1 49 PRO 5 0 16 0 0.0 -1.3 >sigma
1 50 PRO 5 0 18 0 0.0 -1.3 >sigma
1 51 MET 6 0 17 0 0.0 -1.3 >sigma
1 52 HIS 6 2 16 1 6.3 -1.0 .
1 53 GLU 5 2 22 2 9.1 -0.9 .
1 54 THR 4 14 25 10 40.0 0.6 .
1 55 LEU 7 23 50 14 28.0 0.0 .
1 56 ARG 7 8 14 2 14.3 -0.6 .
1 57 ALA 3 8 16 7 43.8 0.8 .
1 58 MET 6 22 35 15 42.9 0.7 .
1 59 GLY 3 0 8 0 0.0 -1.3 >sigma
1 60 LEU 7 3 33 3 9.1 -0.9 .
1 61 GLY 3 0 11 0 0.0 -1.3 >sigma
1 62 GLU 5 2 9 1 11.1 -0.8 .
1 63 SER 4 11 25 9 36.0 0.4 .
1 64 ALA 3 19 24 13 54.2 1.3 >sigma
1 65 GLU 5 13 15 12 80.0 2.5 >sigma
1 66 GLU 5 23 26 17 65.4 1.8 >sigma
1 67 ALA 3 30 37 23 62.2 1.6 >sigma
1 68 ILE 6 21 37 15 40.5 0.6 .
1 69 VAL 5 19 25 15 60.0 1.5 >sigma
1 70 ALA 3 20 25 16 64.0 1.7 >sigma
1 71 TYR 6 23 47 17 36.2 0.4 .
1 72 ARG 7 13 26 9 34.6 0.3 .
1 73 ALA 3 14 18 8 44.4 0.8 .
1 74 ASP 4 7 21 6 28.6 0.1 .
1 75 TYR 6 11 36 7 19.4 -0.4 .
1 76 SER 4 11 16 7 43.8 0.8 .
1 77 ALA 3 20 18 10 55.6 1.3 >sigma
1 78 ARG 7 14 16 10 62.5 1.6 >sigma
1 79 GLY 3 8 20 5 25.0 -0.1 .
1 80 TRP 10 11 26 8 30.8 0.2 .
1 81 ALA 3 4 14 3 21.4 -0.3 .
1 82 MET 6 4 20 2 10.0 -0.8 .
1 83 ASN 6 7 18 4 22.2 -0.2 .
1 84 SER 4 13 14 8 57.1 1.4 >sigma
1 85 LEU 7 29 38 21 55.3 1.3 >sigma
1 86 PHE 7 6 10 5 50.0 1.1 >sigma
1 87 ASP 4 2 9 2 22.2 -0.2 .
1 88 GLY 3 3 19 3 15.8 -0.5 .
1 89 ILE 6 23 53 17 32.1 0.2 .
1 90 GLY 3 7 13 5 38.5 0.5 .
1 91 PRO 5 11 18 7 38.9 0.5 .
1 92 LEU 7 23 64 15 23.4 -0.2 .
1 93 LEU 7 17 46 12 26.1 -0.1 .
1 94 ALA 3 9 14 5 35.7 0.4 .
1 95 ASP 4 16 19 12 63.2 1.7 >sigma
1 96 LEU 7 40 69 27 39.1 0.5 .
1 97 ARG 7 12 19 7 36.8 0.4 .
1 98 THR 4 10 16 9 56.3 1.3 >sigma
1 99 ALA 3 17 21 14 66.7 1.8 >sigma
1 100 GLY 3 7 9 5 55.6 1.3 >sigma
1 101 VAL 5 16 40 10 25.0 -0.1 .
1 102 ARG 7 11 22 7 31.8 0.2 .
1 103 LEU 7 15 57 9 15.8 -0.5 .
1 104 ALA 3 29 35 17 48.6 1.0 .
1 105 VAL 5 36 43 23 53.5 1.2 >sigma
1 106 ALA 3 19 27 17 63.0 1.7 >sigma
1 107 THR 4 3 26 3 11.5 -0.7 .
1 108 SER 4 0 6 0 0.0 -1.3 >sigma
1 109 LYS 7 0 16 0 0.0 -1.3 >sigma
1 110 ALA 3 5 19 5 26.3 -0.0 .
1 111 GLU 5 4 14 3 21.4 -0.3 .
1 112 PRO 5 5 18 4 22.2 -0.2 .
1 113 THR 4 0 25 0 0.0 -1.3 >sigma
1 114 ALA 3 8 23 2 8.7 -0.9 .
1 115 ARG 7 2 20 1 5.0 -1.0 >sigma
1 116 ARG 7 6 19 3 15.8 -0.5 .
1 117 ILE 6 3 45 2 4.4 -1.1 >sigma
1 118 LEU 7 2 56 1 1.8 -1.2 >sigma
1 119 ARG 7 5 19 2 10.5 -0.8 .
1 120 HIS 6 3 15 2 13.3 -0.7 .
1 121 PHE 7 24 45 17 37.8 0.5 .
1 122 GLY 3 4 14 2 14.3 -0.6 .
1 123 ILE 6 13 49 10 20.4 -0.3 .
1 124 GLU 5 10 32 7 21.9 -0.3 .
1 125 GLN 7 2 11 2 18.2 -0.4 .
1 126 HIS 6 2 16 2 12.5 -0.7 .
1 127 PHE 7 28 55 22 40.0 0.6 .
1 128 GLU 5 16 27 12 44.4 0.8 .
1 129 VAL 5 30 44 24 54.5 1.3 >sigma
1 130 ILE 6 31 37 20 54.1 1.2 >sigma
1 131 ALA 3 16 20 11 55.0 1.3 >sigma
1 132 GLY 3 1 11 1 9.1 -0.9 .
1 133 ALA 3 5 16 5 31.3 0.2 .
1 134 SER 4 2 6 1 16.7 -0.5 .
1 135 THR 4 0 8 0 0.0 -1.3 >sigma
1 136 ASP 4 0 8 0 0.0 -1.3 >sigma
1 137 GLY 3 0 7 0 0.0 -1.3 >sigma
1 138 SER 4 0 5 0 0.0 -1.3 >sigma
1 139 ARG 7 0 6 0 0.0 -1.3 >sigma
1 140 GLY 3 0 7 0 0.0 -1.3 >sigma
1 141 SER 4 0 7 0 0.0 -1.3 >sigma
1 142 LYS 7 0 9 0 0.0 -1.3 >sigma
1 143 VAL 5 0 22 0 0.0 -1.3 >sigma
1 144 ASP 4 0 11 0 0.0 -1.3 >sigma
1 145 VAL 5 8 24 7 29.2 0.1 .
1 146 LEU 7 31 53 19 35.8 0.4 .
1 147 ALA 3 9 17 4 23.5 -0.2 .
1 148 HIS 6 11 14 8 57.1 1.4 >sigma
1 149 ALA 3 14 28 12 42.9 0.7 .
1 150 LEU 7 28 53 20 37.7 0.5 .
1 151 ALA 3 14 16 11 68.8 1.9 >sigma
1 152 GLN 7 11 19 7 36.8 0.4 .
1 153 LEU 7 15 49 10 20.4 -0.3 .
1 154 ARG 7 27 23 14 60.9 1.6 >sigma
1 155 PRO 5 14 9 6 66.7 1.8 >sigma
1 156 LEU 7 14 25 7 28.0 0.0 .
1 157 PRO 5 0 30 0 0.0 -1.3 >sigma
1 158 GLU 5 1 11 1 9.1 -0.9 .
1 159 ARG 7 2 28 1 3.6 -1.1 >sigma
1 160 LEU 7 24 54 19 35.2 0.4 .
1 161 VAL 5 30 48 22 45.8 0.9 .
1 162 MET 6 26 45 18 40.0 0.6 .
1 163 VAL 5 22 52 13 25.0 -0.1 .
1 164 GLY 3 5 19 2 10.5 -0.8 .
1 165 ASP 4 4 11 1 9.1 -0.9 .
1 166 ARG 7 1 13 1 7.7 -0.9 .
1 167 SER 4 0 13 0 0.0 -1.3 >sigma
1 168 HIS 6 0 14 0 0.0 -1.3 >sigma
1 169 ASP 4 5 17 3 17.6 -0.5 .
1 170 VAL 5 9 26 5 19.2 -0.4 .
1 171 ASP 4 7 17 4 23.5 -0.2 .
1 172 GLY 3 3 16 1 6.3 -1.0 .
1 173 ALA 3 18 31 15 48.4 1.0 .
1 174 ALA 3 15 17 9 52.9 1.2 >sigma
1 175 ALA 3 8 17 5 29.4 0.1 .
1 176 HIS 6 13 23 7 30.4 0.1 .
1 177 GLY 3 8 11 3 27.3 -0.0 .
1 178 ILE 6 26 48 18 37.5 0.5 .
1 179 ASP 4 6 10 4 40.0 0.6 .
1 180 THR 4 1 26 1 3.8 -1.1 >sigma
1 181 VAL 5 1 37 1 2.7 -1.2 >sigma
1 182 VAL 5 0 26 0 0.0 -1.3 >sigma
1 183 VAL 5 0 36 0 0.0 -1.3 >sigma
1 184 GLY 3 0 10 0 0.0 -1.3 >sigma
1 185 TRP 10 21 31 14 45.2 0.8 .
1 186 GLY 3 0 6 0 0.0 -1.3 >sigma
1 187 TYR 6 0 7 0 0.0 -1.3 >sigma
1 188 GLY 3 1 7 0 0.0 -1.3 >sigma
1 189 ARG 7 5 11 3 27.3 -0.0 .
1 190 ALA 3 7 10 5 50.0 1.1 >sigma
1 191 ASP 4 7 11 3 27.3 -0.0 .
1 192 PHE 7 4 9 1 11.1 -0.8 .
1 193 ILE 6 0 7 0 0.0 -1.3 >sigma
1 194 ASP 4 0 8 0 0.0 -1.3 >sigma
1 195 LYS 7 0 9 0 0.0 -1.3 >sigma
1 196 THR 4 0 9 0 0.0 -1.3 >sigma
1 197 SER 4 0 8 0 0.0 -1.3 >sigma
1 198 THR 4 0 8 0 0.0 -1.3 >sigma
1 199 THR 4 0 8 0 0.0 -1.3 >sigma
1 200 VAL 5 0 9 0 0.0 -1.3 >sigma
1 201 VAL 5 0 10 0 0.0 -1.3 >sigma
1 202 THR 4 0 13 0 0.0 -1.3 >sigma
1 203 HIS 6 0 16 0 0.0 -1.3 >sigma
1 204 ALA 3 12 33 11 33.3 0.3 .
1 205 ALA 3 6 12 5 41.7 0.7 .
1 206 THR 4 17 25 13 52.0 1.1 >sigma
1 207 ILE 6 21 54 16 29.6 0.1 .
1 208 ASP 4 9 19 7 36.8 0.4 .
1 209 GLU 5 13 30 11 36.7 0.4 .
1 210 LEU 7 24 64 17 26.6 -0.0 .
1 211 ARG 7 9 34 7 20.6 -0.3 .
1 212 GLU 5 9 20 7 35.0 0.4 .
1 213 ALA 3 15 21 10 47.6 0.9 .
1 214 LEU 7 33 59 18 30.5 0.1 .
1 215 GLY 3 3 14 2 14.3 -0.6 .
1 216 VAL 5 31 37 20 54.1 1.2 >sigma
stop_
save_
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