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 |
|
|
382231 |
1jba   |
4492 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jba
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 22
_NOE_completeness_stats.Residue_count 207
_NOE_completeness_stats.Total_atom_count 3032
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1071
_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 34.2
_NOE_completeness_stats.Constraint_unexpanded_count 1298
_NOE_completeness_stats.Constraint_count 1298
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2016
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 137
_NOE_completeness_stats.Constraint_intraresidue_count 88
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 1072
_NOE_completeness_stats.Constraint_expected_count 2015
_NOE_completeness_stats.Constraint_matched_count 689
_NOE_completeness_stats.Constraint_unmatched_count 383
_NOE_completeness_stats.Constraint_exp_nonobs_count 1326
_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 455 925 364 39.4 1.0 .
medium-range 277 562 161 28.6 -0.7 .
long-range 340 528 164 31.1 -0.3 .
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 7 4 0 1 0 0 0 1 0 1 . 1 57.1 57.1
shell 2.00 2.50 112 70 0 8 1 11 2 5 12 4 . 27 62.5 62.2
shell 2.50 3.00 383 193 0 8 2 22 6 12 73 5 . 65 50.4 53.2
shell 3.00 3.50 556 191 0 1 0 12 10 14 54 12 . 88 34.4 43.3
shell 3.50 4.00 957 231 0 0 0 3 4 16 84 16 . 108 24.1 34.2
shell 4.00 4.50 1347 152 0 0 0 0 2 1 24 14 . 111 11.3 25.0
shell 4.50 5.00 2164 127 0 0 0 0 0 0 20 4 . 103 5.9 17.5
shell 5.00 5.50 2820 74 0 0 0 0 0 0 9 3 . 62 2.6 12.5
shell 5.50 6.00 3390 26 0 0 0 0 0 0 0 0 . 26 0.8 9.1
shell 6.00 6.50 3595 4 0 0 0 0 0 0 0 0 . 4 0.1 7.0
shell 6.50 7.00 3923 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 7.00 7.50 4241 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 7.50 8.00 4743 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 8.00 8.50 5060 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.50 9.00 5179 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 38477 1072 0 18 3 48 24 49 276 59 . 595 . .
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 2 GLY 3 0 3 0 0.0 -1.9 >sigma
1 3 GLN 7 0 8 0 0.0 -1.9 >sigma
1 4 GLN 7 0 10 0 0.0 -1.9 >sigma
1 5 PHE 7 1 10 1 10.0 -1.3 >sigma
1 6 SER 4 4 10 3 30.0 -0.2 .
1 7 TRP 10 9 13 4 30.8 -0.2 .
1 8 GLU 5 5 13 3 23.1 -0.6 .
1 9 GLU 5 4 13 4 30.8 -0.2 .
1 10 ALA 3 5 17 5 29.4 -0.3 .
1 11 GLU 5 1 13 1 7.7 -1.4 >sigma
1 12 GLU 5 5 12 4 33.3 -0.1 .
1 13 ASN 6 8 11 6 54.5 1.1 >sigma
1 14 GLY 3 3 8 3 37.5 0.2 .
1 15 ALA 3 6 7 4 57.1 1.2 >sigma
1 16 VAL 5 11 11 7 63.6 1.6 >sigma
1 17 GLY 3 7 8 4 50.0 0.8 .
1 18 ALA 3 4 9 3 33.3 -0.1 .
1 19 ALA 3 5 11 4 36.4 0.1 .
1 20 ASP 4 12 13 8 61.5 1.5 >sigma
1 21 ALA 3 13 21 9 42.9 0.4 .
1 22 ALA 3 5 16 5 31.3 -0.2 .
1 23 GLN 7 4 15 4 26.7 -0.4 .
1 24 LEU 7 19 35 9 25.7 -0.5 .
1 25 GLN 7 7 18 5 27.8 -0.4 .
1 26 GLU 5 3 18 3 16.7 -1.0 .
1 27 TRP 10 13 35 8 22.9 -0.6 .
1 28 TYR 6 16 31 9 29.0 -0.3 .
1 29 LYS 7 7 17 5 29.4 -0.3 .
1 30 LYS 7 0 17 0 0.0 -1.9 >sigma
1 31 PHE 7 13 43 5 11.6 -1.2 >sigma
1 32 LEU 7 19 38 9 23.7 -0.6 .
1 33 GLU 5 5 14 3 21.4 -0.7 .
1 34 GLU 5 5 10 4 40.0 0.3 .
1 35 CYS 4 13 11 5 45.5 0.6 .
1 36 PRO 5 9 9 6 66.7 1.7 >sigma
1 37 SER 4 6 9 5 55.6 1.1 >sigma
1 38 GLY 3 10 18 7 38.9 0.2 .
1 39 THR 4 15 18 9 50.0 0.8 .
1 40 LEU 7 17 42 12 28.6 -0.3 .
1 41 PHE 7 4 28 2 7.1 -1.5 >sigma
1 42 MET 6 2 16 2 12.5 -1.2 >sigma
1 43 HIS 6 2 16 2 12.5 -1.2 >sigma
1 44 GLU 5 4 25 4 16.0 -1.0 >sigma
1 45 PHE 7 24 40 13 32.5 -0.1 .
1 46 LYS 7 19 28 15 53.6 1.0 >sigma
1 47 ARG 7 6 18 6 33.3 -0.1 .
1 48 PHE 7 6 13 2 15.4 -1.0 >sigma
1 49 PHE 7 3 25 1 4.0 -1.6 >sigma
1 50 LYS 7 0 19 0 0.0 -1.9 >sigma
1 51 VAL 5 3 15 1 6.7 -1.5 >sigma
1 52 PRO 5 2 9 2 22.2 -0.7 .
1 53 ASP 4 2 7 2 28.6 -0.3 .
1 54 ASN 6 3 8 2 25.0 -0.5 .
1 55 GLU 5 4 10 1 10.0 -1.3 >sigma
1 56 GLU 5 4 13 1 7.7 -1.4 >sigma
1 57 ALA 3 11 23 8 34.8 0.0 .
1 58 THR 4 19 20 10 50.0 0.8 .
1 59 GLN 7 11 15 7 46.7 0.6 .
1 60 TYR 6 11 28 8 28.6 -0.3 .
1 61 VAL 5 22 40 14 35.0 0.0 .
1 62 GLU 5 8 19 6 31.6 -0.2 .
1 63 ALA 3 13 22 5 22.7 -0.6 .
1 64 MET 6 20 31 8 25.8 -0.5 .
1 65 PHE 7 23 44 13 29.5 -0.3 .
1 66 ARG 7 10 17 8 47.1 0.7 .
1 67 ALA 3 24 24 16 66.7 1.7 >sigma
1 68 PHE 7 17 34 13 38.2 0.2 .
1 69 ASP 4 5 18 3 16.7 -1.0 .
1 70 THR 4 8 8 3 37.5 0.2 .
1 71 ASN 6 7 8 6 75.0 2.2 >sigma
1 72 GLY 3 9 8 5 62.5 1.5 >sigma
1 73 ASP 4 4 10 4 40.0 0.3 .
1 74 ASN 6 10 8 7 87.5 2.8 >sigma
1 75 THR 4 17 17 9 52.9 1.0 .
1 76 ILE 6 28 42 17 40.5 0.3 .
1 77 ASP 4 14 16 7 43.8 0.5 .
1 78 PHE 7 19 55 14 25.5 -0.5 .
1 79 LEU 7 18 30 12 40.0 0.3 .
1 80 GLU 5 8 27 7 25.9 -0.5 .
1 81 TYR 6 26 41 20 48.8 0.8 .
1 82 VAL 5 34 49 25 51.0 0.9 .
1 83 ALA 3 16 21 13 61.9 1.5 >sigma
1 84 ALA 3 27 25 15 60.0 1.4 >sigma
1 85 LEU 7 32 47 22 46.8 0.7 .
1 86 ASN 6 9 15 7 46.7 0.6 .
1 87 LEU 7 25 34 14 41.2 0.4 .
1 88 VAL 5 9 21 7 33.3 -0.1 .
1 89 LEU 7 11 25 8 32.0 -0.1 .
1 90 ARG 7 5 12 4 33.3 -0.1 .
1 91 GLY 3 1 9 1 11.1 -1.3 >sigma
1 92 THR 4 0 7 0 0.0 -1.9 >sigma
1 93 LEU 7 3 12 2 16.7 -1.0 .
1 94 GLU 5 7 14 5 35.7 0.1 .
1 95 HIS 6 12 17 9 52.9 1.0 .
1 96 LYS 7 9 22 7 31.8 -0.1 .
1 97 LEU 7 22 39 9 23.1 -0.6 .
1 98 LYS 7 9 20 6 30.0 -0.2 .
1 99 TRP 10 18 36 10 27.8 -0.4 .
1 100 THR 4 13 29 8 27.6 -0.4 .
1 101 PHE 7 34 54 21 38.9 0.2 .
1 102 LYS 7 16 25 12 48.0 0.7 .
1 103 ILE 6 44 40 21 52.5 1.0 .
1 104 TYR 6 25 48 14 29.2 -0.3 .
1 105 ASP 4 13 18 6 33.3 -0.1 .
1 106 LYS 7 10 11 6 54.5 1.1 >sigma
1 107 ASP 4 6 11 6 54.5 1.1 >sigma
1 108 ARG 7 7 8 5 62.5 1.5 >sigma
1 109 ASN 6 8 8 6 75.0 2.2 >sigma
1 110 GLY 3 9 8 7 87.5 2.8 >sigma
1 111 CYS 4 17 13 7 53.8 1.0 >sigma
1 112 ILE 6 47 58 24 41.4 0.4 .
1 113 ASP 4 12 21 7 33.3 -0.1 .
1 114 ARG 7 11 19 7 36.8 0.1 .
1 115 GLN 7 9 18 7 38.9 0.2 .
1 116 GLU 5 13 34 8 23.5 -0.6 .
1 117 LEU 7 31 56 17 30.4 -0.2 .
1 118 LEU 7 16 36 10 27.8 -0.4 .
1 119 ASP 4 13 18 11 61.1 1.4 >sigma
1 120 ILE 6 43 44 25 56.8 1.2 >sigma
1 121 VAL 5 14 43 8 18.6 -0.9 .
1 122 GLU 5 11 19 8 42.1 0.4 .
1 123 SER 4 10 23 7 30.4 -0.2 .
1 124 ILE 6 28 42 17 40.5 0.3 .
1 125 TYR 6 16 25 11 44.0 0.5 .
1 126 LYS 7 6 17 5 29.4 -0.3 .
1 127 LEU 7 17 27 13 48.1 0.7 .
1 128 LYS 7 10 26 9 34.6 0.0 .
1 129 LYS 7 6 16 5 31.3 -0.2 .
1 130 ALA 3 7 16 6 37.5 0.2 .
1 131 CYS 4 11 16 7 43.8 0.5 .
1 132 SER 4 4 7 2 28.6 -0.3 .
1 133 VAL 5 8 14 6 42.9 0.4 .
1 134 GLU 5 4 10 4 40.0 0.3 .
1 135 VAL 5 7 12 6 50.0 0.8 .
1 136 GLU 5 6 9 6 66.7 1.7 >sigma
1 137 ALA 3 9 14 6 42.9 0.4 .
1 138 GLU 5 2 9 1 11.1 -1.3 >sigma
1 139 GLN 7 0 10 0 0.0 -1.9 >sigma
1 140 GLN 7 1 10 0 0.0 -1.9 >sigma
1 141 GLY 3 2 8 2 25.0 -0.5 .
1 142 LYS 7 5 8 4 50.0 0.8 .
1 143 LEU 7 5 12 3 25.0 -0.5 .
1 144 LEU 7 22 30 14 46.7 0.6 .
1 145 THR 4 14 21 10 47.6 0.7 .
1 146 PRO 5 4 14 3 21.4 -0.7 .
1 147 GLU 5 19 21 14 66.7 1.7 >sigma
1 148 GLU 5 15 29 12 41.4 0.4 .
1 149 VAL 5 22 44 16 36.4 0.1 .
1 150 VAL 5 20 56 17 30.4 -0.2 .
1 151 ASP 4 9 17 9 52.9 1.0 .
1 152 ARG 7 11 24 8 33.3 -0.1 .
1 153 ILE 6 32 52 17 32.7 -0.1 .
1 154 PHE 7 19 49 12 24.5 -0.5 .
1 155 LEU 7 9 17 7 41.2 0.4 .
1 156 LEU 7 7 17 6 35.3 0.0 .
1 157 VAL 5 16 31 10 32.3 -0.1 .
1 158 ASP 4 11 22 8 36.4 0.1 .
1 159 GLU 5 10 11 5 45.5 0.6 .
1 160 ASN 6 9 13 7 53.8 1.0 >sigma
1 161 GLY 3 9 9 5 55.6 1.1 >sigma
1 162 ASP 4 5 11 4 36.4 0.1 .
1 163 GLY 3 7 9 4 44.4 0.5 .
1 164 GLN 7 9 10 6 60.0 1.4 >sigma
1 165 LEU 7 41 60 28 46.7 0.6 .
1 166 SER 4 18 15 11 73.3 2.1 >sigma
1 167 LEU 7 33 43 20 46.5 0.6 .
1 168 ASN 6 16 15 11 73.3 2.1 >sigma
1 169 GLU 5 11 22 8 36.4 0.1 .
1 170 PHE 7 26 64 18 28.1 -0.3 .
1 171 VAL 5 22 44 13 29.5 -0.3 .
1 172 GLU 5 9 15 6 40.0 0.3 .
1 173 GLY 3 12 16 8 50.0 0.8 .
1 174 ALA 3 23 24 11 45.8 0.6 .
1 175 ARG 7 13 21 6 28.6 -0.3 .
1 176 ARG 7 9 12 6 50.0 0.8 .
1 177 ASP 4 11 14 5 35.7 0.1 .
1 178 LYS 7 6 9 4 44.4 0.5 .
1 179 TRP 10 10 19 5 26.3 -0.4 .
1 180 VAL 5 15 41 9 22.0 -0.7 .
1 181 MET 6 4 16 3 18.8 -0.9 .
1 182 LYS 7 1 16 1 6.3 -1.5 >sigma
1 183 MET 6 3 25 2 8.0 -1.4 >sigma
1 184 LEU 7 5 37 2 5.4 -1.6 >sigma
1 185 GLN 7 0 15 0 0.0 -1.9 >sigma
1 186 MET 6 2 13 0 0.0 -1.9 >sigma
1 187 ASP 4 1 9 0 0.0 -1.9 >sigma
1 188 LEU 7 0 14 0 0.0 -1.9 >sigma
1 189 ASN 6 0 10 0 0.0 -1.9 >sigma
1 190 PRO 5 0 9 0 0.0 -1.9 >sigma
stop_
save_
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