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 |
|
|
622484 |
6bf2   |
30150 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6bf2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 212
_NOE_completeness_stats.Total_atom_count 3237
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1142
_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 28.5
_NOE_completeness_stats.Constraint_unexpanded_count 2602
_NOE_completeness_stats.Constraint_count 2602
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2244
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 138
_NOE_completeness_stats.Constraint_intraresidue_count 8
_NOE_completeness_stats.Constraint_surplus_count 61
_NOE_completeness_stats.Constraint_observed_count 2395
_NOE_completeness_stats.Constraint_expected_count 2218
_NOE_completeness_stats.Constraint_matched_count 632
_NOE_completeness_stats.Constraint_unmatched_count 1763
_NOE_completeness_stats.Constraint_exp_nonobs_count 1586
_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 784 914 382 41.8 1.0 >sigma
medium-range 833 640 120 18.8 -0.5 .
long-range 778 664 130 19.6 -0.5 .
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 5 3 0 0 0 2 0 1 0 0 . 0 60.0 60.0
shell 2.00 2.50 193 131 0 9 9 17 38 29 10 6 . 13 67.9 67.7
shell 2.50 3.00 295 116 0 2 9 16 12 13 10 13 . 41 39.3 50.7
shell 3.00 3.50 627 153 0 0 2 22 10 9 16 18 . 76 24.4 36.0
shell 3.50 4.00 1098 229 0 0 1 9 21 27 32 34 . 105 20.9 28.5
shell 4.00 4.50 1651 291 0 0 0 5 14 43 43 38 . 148 17.6 23.9
shell 4.50 5.00 2453 291 0 0 1 0 8 24 34 43 . 181 11.9 19.2
shell 5.00 5.50 3090 313 0 0 0 1 4 20 43 52 . 193 10.1 16.2
shell 5.50 6.00 3863 239 0 0 0 0 1 5 23 28 . 182 6.2 13.3
shell 6.00 6.50 4129 192 0 0 0 0 0 1 10 20 . 161 4.7 11.3
shell 6.50 7.00 4621 155 0 0 0 0 0 0 3 10 . 142 3.4 9.6
shell 7.00 7.50 5046 113 0 0 0 0 0 0 1 2 . 110 2.2 8.2
shell 7.50 8.00 5696 72 0 0 0 0 0 0 0 1 . 71 1.3 7.0
shell 8.00 8.50 6209 44 0 0 0 0 0 0 0 0 . 44 0.7 6.0
shell 8.50 9.00 6519 29 0 0 0 0 0 0 0 0 . 29 0.4 5.2
sums . . 45495 2371 0 11 22 72 108 172 225 265 . 1,496 . .
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 -1.8 >sigma
1 2 HIS 6 0 6 0 0.0 -1.8 >sigma
1 3 SER 4 0 8 0 0.0 -1.8 >sigma
1 4 MET 6 13 18 2 11.1 -1.1 >sigma
1 5 SER 4 12 14 5 35.7 0.3 .
1 6 GLN 7 13 13 4 30.8 0.0 .
1 7 SER 4 9 22 4 18.2 -0.7 .
1 8 ASN 6 20 27 5 18.5 -0.7 .
1 9 ARG 7 27 28 8 28.6 -0.1 .
1 10 GLU 5 19 20 5 25.0 -0.3 .
1 11 LEU 7 42 43 11 25.6 -0.3 .
1 12 VAL 5 50 54 25 46.3 1.0 .
1 13 VAL 5 38 25 7 28.0 -0.1 .
1 14 ASP 4 24 17 8 47.1 1.0 >sigma
1 15 PHE 7 43 37 8 21.6 -0.5 .
1 16 LEU 7 52 40 10 25.0 -0.3 .
1 17 SER 4 16 13 3 23.1 -0.4 .
1 18 TYR 6 32 21 7 33.3 0.2 .
1 19 LYS 7 27 26 4 15.4 -0.9 .
1 20 LEU 7 59 48 15 31.3 0.1 .
1 21 SER 4 23 14 7 50.0 1.2 >sigma
1 22 GLN 7 20 19 4 21.1 -0.5 .
1 23 LYS 7 37 28 8 28.6 -0.1 .
1 24 GLY 3 12 8 4 50.0 1.2 >sigma
1 25 TYR 6 38 29 12 41.4 0.7 .
1 26 SER 4 6 10 2 20.0 -0.6 .
1 27 TRP 10 33 27 7 25.9 -0.2 .
1 28 SER 4 7 13 4 30.8 0.0 .
1 29 GLN 7 8 12 3 25.0 -0.3 .
1 30 PHE 7 40 20 6 30.0 -0.0 .
1 31 SER 4 11 12 7 58.3 1.7 >sigma
1 32 ASP 4 18 9 6 66.7 2.2 >sigma
1 33 VAL 5 21 12 9 75.0 2.7 >sigma
1 34 GLU 5 24 8 8 100.0 4.1 >sigma
1 35 GLU 5 16 7 3 42.9 0.8 .
1 36 ASN 6 11 8 2 25.0 -0.3 .
1 37 ARG 7 16 10 5 50.0 1.2 >sigma
1 38 THR 4 9 9 5 55.6 1.5 >sigma
1 39 GLU 5 14 10 6 60.0 1.8 >sigma
1 40 ALA 3 19 14 8 57.1 1.6 >sigma
1 41 PRO 5 2 8 1 12.5 -1.0 >sigma
1 42 GLU 5 3 9 1 11.1 -1.1 >sigma
1 43 GLY 3 7 11 3 27.3 -0.2 .
1 44 THR 4 17 9 6 66.7 2.2 >sigma
1 45 GLU 5 16 10 4 40.0 0.6 .
1 46 SER 4 5 10 1 10.0 -1.2 >sigma
1 47 GLU 5 9 11 2 18.2 -0.7 .
1 48 MET 6 17 9 4 44.4 0.8 .
1 49 GLU 5 17 8 5 62.5 1.9 >sigma
1 50 THR 4 11 9 3 33.3 0.2 .
1 51 PRO 5 1 8 0 0.0 -1.8 >sigma
1 52 SER 4 7 9 2 22.2 -0.5 .
1 53 ALA 3 17 12 4 33.3 0.2 .
1 54 ILE 6 32 34 3 8.8 -1.3 >sigma
1 55 ASN 6 15 9 0 0.0 -1.8 >sigma
1 56 GLY 3 4 9 0 0.0 -1.8 >sigma
1 57 ASN 6 14 30 2 6.7 -1.4 >sigma
1 58 PRO 5 9 12 1 8.3 -1.3 >sigma
1 59 SER 4 7 17 2 11.8 -1.1 >sigma
1 60 TRP 10 40 49 6 12.2 -1.1 >sigma
1 61 HIS 6 8 13 0 0.0 -1.8 >sigma
1 62 LEU 7 26 12 1 8.3 -1.3 >sigma
1 63 ALA 3 17 22 2 9.1 -1.2 >sigma
1 64 ASP 4 12 13 4 30.8 0.0 .
1 65 GLU 5 25 16 1 6.3 -1.4 >sigma
1 66 PRO 5 5 15 1 6.7 -1.4 >sigma
1 67 ALA 3 9 11 3 27.3 -0.2 .
1 68 VAL 5 24 14 4 28.6 -0.1 .
1 69 ASN 6 16 12 3 25.0 -0.3 .
1 70 GLY 3 4 5 2 40.0 0.6 .
1 71 ALA 3 8 6 3 50.0 1.2 >sigma
1 72 THR 4 8 6 2 33.3 0.2 .
1 73 GLY 3 3 8 0 0.0 -1.8 >sigma
1 74 HIS 6 17 18 2 11.1 -1.1 >sigma
1 75 SER 4 3 16 2 12.5 -1.0 >sigma
1 76 SER 4 4 9 1 11.1 -1.1 >sigma
1 77 SER 4 5 11 3 27.3 -0.2 .
1 78 LEU 7 11 11 4 36.4 0.4 .
1 79 ASP 4 14 11 6 54.5 1.4 >sigma
1 80 ALA 3 8 13 5 38.5 0.5 .
1 81 ARG 7 4 10 4 40.0 0.6 .
1 82 GLU 5 8 15 3 20.0 -0.6 .
1 83 VAL 5 9 15 2 13.3 -1.0 .
1 84 ILE 6 20 22 4 18.2 -0.7 .
1 85 PRO 5 11 16 2 12.5 -1.0 >sigma
1 86 MET 6 17 29 5 17.2 -0.8 .
1 87 ALA 3 3 24 2 8.3 -1.3 >sigma
1 88 ALA 3 5 23 4 17.4 -0.8 .
1 89 VAL 5 36 49 12 24.5 -0.3 .
1 90 LYS 7 20 24 1 4.2 -1.5 >sigma
1 91 GLN 7 13 23 3 13.0 -1.0 >sigma
1 92 ALA 3 26 28 11 39.3 0.5 .
1 93 LEU 7 35 39 9 23.1 -0.4 .
1 94 ARG 7 20 22 7 31.8 0.1 .
1 95 GLU 5 20 20 7 35.0 0.3 .
1 96 ALA 3 30 20 10 50.0 1.2 >sigma
1 97 GLY 3 8 18 4 22.2 -0.5 .
1 98 ASP 4 14 13 4 30.8 0.0 .
1 99 GLU 5 17 19 5 26.3 -0.2 .
1 100 PHE 7 29 28 8 28.6 -0.1 .
1 101 GLU 5 29 16 3 18.8 -0.7 .
1 102 LEU 7 34 40 11 27.5 -0.2 .
1 103 ARG 7 31 21 5 23.8 -0.4 .
1 104 TYR 6 24 21 5 23.8 -0.4 .
1 105 ARG 7 20 23 2 8.7 -1.3 >sigma
1 106 ARG 7 20 20 1 5.0 -1.5 >sigma
1 107 ALA 3 18 14 4 28.6 -0.1 .
1 108 PHE 7 40 29 8 27.6 -0.1 .
1 109 SER 4 13 15 4 26.7 -0.2 .
1 110 ASP 4 14 10 4 40.0 0.6 .
1 111 LEU 7 48 46 12 26.1 -0.2 .
1 112 THR 4 18 36 7 19.4 -0.6 .
1 113 SER 4 12 12 3 25.0 -0.3 .
1 114 GLN 7 26 25 8 32.0 0.1 .
1 115 LEU 7 35 43 10 23.3 -0.4 .
1 116 HIS 6 15 11 4 36.4 0.4 .
1 117 ILE 6 26 48 8 16.7 -0.8 .
1 118 THR 4 10 8 1 12.5 -1.0 >sigma
1 119 PRO 5 6 8 0 0.0 -1.8 >sigma
1 120 GLY 3 6 10 0 0.0 -1.8 >sigma
1 121 THR 4 6 9 0 0.0 -1.8 >sigma
1 122 ALA 3 19 23 5 21.7 -0.5 .
1 123 TYR 6 45 26 7 26.9 -0.2 .
1 124 GLN 7 19 16 4 25.0 -0.3 .
1 125 SER 4 11 16 3 18.8 -0.7 .
1 126 PHE 7 41 50 8 16.0 -0.8 .
1 127 GLU 5 26 17 3 17.6 -0.7 .
1 128 GLN 7 24 22 9 40.9 0.6 .
1 129 VAL 5 39 45 19 42.2 0.7 .
1 130 VAL 5 51 38 14 36.8 0.4 .
1 131 ASN 6 19 18 7 38.9 0.5 .
1 132 GLU 5 26 18 8 44.4 0.8 .
1 133 LEU 7 33 25 10 40.0 0.6 .
1 134 PHE 7 38 17 8 47.1 1.0 >sigma
1 135 ARG 7 28 13 5 38.5 0.5 .
1 136 ASP 4 24 14 8 57.1 1.6 >sigma
1 137 GLY 3 19 15 4 26.7 -0.2 .
1 138 VAL 5 36 17 7 41.2 0.7 .
1 139 ASN 6 16 24 7 29.2 -0.1 .
1 140 TRP 10 34 35 3 8.6 -1.3 >sigma
1 141 GLY 3 12 15 5 33.3 0.2 .
1 142 ARG 7 32 32 7 21.9 -0.5 .
1 143 ILE 6 50 51 9 17.6 -0.7 .
1 144 VAL 5 48 35 9 25.7 -0.3 .
1 145 ALA 3 35 21 9 42.9 0.8 .
1 146 PHE 7 54 47 13 27.7 -0.1 .
1 147 PHE 7 57 52 18 34.6 0.3 .
1 148 SER 4 18 16 4 25.0 -0.3 .
1 149 PHE 7 66 35 13 37.1 0.4 .
1 150 GLY 3 13 19 4 21.1 -0.5 .
1 151 GLY 3 15 19 6 31.6 0.1 .
1 152 ALA 3 28 18 8 44.4 0.8 .
1 153 LEU 7 39 47 13 27.7 -0.1 .
1 154 CYS 4 24 22 7 31.8 0.1 .
1 155 VAL 5 35 37 9 24.3 -0.3 .
1 156 GLU 5 33 27 6 22.2 -0.5 .
1 157 SER 4 18 29 5 17.2 -0.8 .
1 158 VAL 5 33 21 7 33.3 0.2 .
1 159 ASP 4 27 19 8 42.1 0.7 .
1 160 LYS 7 38 31 8 25.8 -0.3 .
1 161 GLU 5 17 9 4 44.4 0.8 .
1 162 MET 6 41 38 8 21.1 -0.5 .
1 163 GLN 7 22 11 3 27.3 -0.2 .
1 164 VAL 5 38 22 7 31.8 0.1 .
1 165 LEU 7 46 52 13 25.0 -0.3 .
1 166 VAL 5 47 35 9 25.7 -0.3 .
1 167 SER 4 14 19 8 42.1 0.7 .
1 168 ARG 7 36 44 7 15.9 -0.8 .
1 169 ILE 6 43 44 12 27.3 -0.2 .
1 170 ALA 3 29 27 9 33.3 0.2 .
1 171 ALA 3 24 18 9 50.0 1.2 >sigma
1 172 TRP 10 59 54 12 22.2 -0.5 .
1 173 MET 6 34 49 9 18.4 -0.7 .
1 174 ALA 3 35 31 13 41.9 0.7 .
1 175 THR 4 24 16 9 56.3 1.5 >sigma
1 176 TYR 6 30 27 5 18.5 -0.7 .
1 177 LEU 7 53 40 12 30.0 -0.0 .
1 178 ASN 6 22 15 3 20.0 -0.6 .
1 179 ASP 4 17 14 5 35.7 0.3 .
1 180 HIS 6 27 11 5 45.5 0.9 .
1 181 LEU 7 41 18 7 38.9 0.5 .
1 182 GLU 5 26 22 3 13.6 -1.0 .
1 183 PRO 5 7 16 2 12.5 -1.0 >sigma
1 184 TRP 10 44 38 7 18.4 -0.7 .
1 185 ILE 6 55 37 14 37.8 0.5 .
1 186 GLN 7 26 22 9 40.9 0.6 .
1 187 GLU 5 20 14 6 42.9 0.8 .
1 188 ASN 6 18 20 6 30.0 -0.0 .
1 189 GLY 3 17 9 5 55.6 1.5 >sigma
1 190 GLY 3 13 15 5 33.3 0.2 .
1 191 TRP 10 72 51 17 33.3 0.2 .
1 192 ASP 4 19 14 7 50.0 1.2 >sigma
1 193 THR 4 21 22 6 27.3 -0.2 .
1 194 PHE 7 58 54 18 33.3 0.2 .
1 195 VAL 5 49 36 17 47.2 1.0 >sigma
1 196 GLU 5 19 15 6 40.0 0.6 .
1 197 LEU 7 48 26 12 46.2 1.0 .
1 198 TYR 6 55 27 17 63.0 1.9 >sigma
1 199 GLY 3 33 14 10 71.4 2.4 >sigma
1 200 ASN 6 18 10 6 60.0 1.8 >sigma
1 201 ASN 6 14 14 8 57.1 1.6 >sigma
1 202 ALA 3 9 19 6 31.6 0.1 .
1 203 ALA 3 13 17 7 41.2 0.7 .
1 204 ALA 3 10 12 8 66.7 2.2 >sigma
1 205 GLU 5 12 11 7 63.6 2.0 >sigma
1 206 SER 4 10 9 6 66.7 2.2 >sigma
1 207 ARG 7 6 8 3 37.5 0.4 .
1 208 LYS 7 3 9 3 33.3 0.2 .
1 209 GLY 3 5 8 3 37.5 0.4 .
1 210 GLN 7 5 8 3 37.5 0.4 .
1 211 GLU 5 5 10 5 50.0 1.2 >sigma
1 212 ARG 7 6 5 3 60.0 1.8 >sigma
stop_
save_
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