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 |
|
|
425992 |
2gt3   |
6090 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2gt3
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 2949
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 863
_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 32.1
_NOE_completeness_stats.Constraint_unexpanded_count 1501
_NOE_completeness_stats.Constraint_count 1501
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1844
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 234
_NOE_completeness_stats.Constraint_intraresidue_count 291
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 976
_NOE_completeness_stats.Constraint_expected_count 1844
_NOE_completeness_stats.Constraint_matched_count 592
_NOE_completeness_stats.Constraint_unmatched_count 384
_NOE_completeness_stats.Constraint_exp_nonobs_count 1252
_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 455 634 326 51.4 1.0 >sigma
medium-range 180 341 71 20.8 -0.6 .
long-range 341 869 195 22.4 -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 9 5 0 1 0 1 0 3 0 0 . 0 55.6 55.6
shell 2.00 2.50 238 122 0 43 15 18 12 16 3 14 . 1 51.3 51.4
shell 2.50 3.00 362 150 0 2 28 33 25 26 7 29 . 0 41.4 45.5
shell 3.00 3.50 492 140 0 0 0 23 21 29 17 40 . 10 28.5 37.9
shell 3.50 4.00 743 175 0 0 0 1 38 33 24 63 . 16 23.6 32.1
shell 4.00 4.50 1216 174 0 0 0 0 1 43 21 74 . 35 14.3 25.0
shell 4.50 5.00 1630 121 0 0 0 0 0 1 24 33 . 63 7.4 18.9
shell 5.00 5.50 1913 63 0 0 0 0 0 0 0 21 . 42 3.3 14.4
shell 5.50 6.00 2092 21 0 0 0 0 0 0 0 3 . 18 1.0 11.2
shell 6.00 6.50 2545 4 0 0 0 0 0 0 0 0 . 4 0.2 8.7
shell 6.50 7.00 2805 1 0 0 0 0 0 0 0 0 . 1 0.0 6.9
shell 7.00 7.50 3122 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 7.50 8.00 3516 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.00 8.50 3763 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 8.50 9.00 4195 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
sums . . 28641 976 0 46 43 76 97 151 96 277 . 190 . .
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 SER 4 0 3 0 0.0 -1.8 >sigma
1 3 LEU 7 0 6 0 0.0 -1.8 >sigma
1 4 PHE 7 3 6 2 33.3 -0.1 .
1 5 ASP 4 5 8 4 50.0 0.7 .
1 6 LYS 7 2 6 2 33.3 -0.1 .
1 7 LYS 7 2 7 2 28.6 -0.3 .
1 8 HIS 6 3 5 2 40.0 0.2 .
1 9 LEU 7 8 20 5 25.0 -0.5 .
1 10 VAL 5 21 28 12 42.9 0.4 .
1 11 SER 4 9 8 5 62.5 1.4 >sigma
1 12 PRO 5 5 8 5 62.5 1.4 >sigma
1 13 ALA 3 7 8 5 62.5 1.4 >sigma
1 14 ASP 4 11 15 10 66.7 1.6 >sigma
1 15 ALA 3 12 25 9 36.0 0.0 .
1 16 LEU 7 6 9 2 22.2 -0.7 .
1 17 PRO 5 2 2 1 50.0 0.7 .
1 18 GLY 3 6 7 3 42.9 0.4 .
1 19 ARG 7 4 5 2 40.0 0.2 .
1 20 ASN 6 1 4 0 0.0 -1.8 >sigma
1 21 THR 4 0 2 0 0.0 -1.8 >sigma
1 22 PRO 5 0 2 0 0.0 -1.8 >sigma
1 23 MET 6 4 8 2 25.0 -0.5 .
1 24 PRO 5 2 3 2 66.7 1.6 >sigma
1 25 VAL 5 15 20 10 50.0 0.7 .
1 26 ALA 3 11 10 7 70.0 1.8 >sigma
1 27 THR 4 12 10 7 70.0 1.8 >sigma
1 28 LEU 7 15 24 9 37.5 0.1 .
1 29 HIS 6 12 28 9 32.1 -0.2 .
1 30 ALA 3 11 20 9 45.0 0.5 .
1 31 VAL 5 19 23 13 56.5 1.1 >sigma
1 32 ASN 6 10 17 7 41.2 0.3 .
1 33 GLY 3 10 15 6 40.0 0.2 .
1 34 HIS 6 11 15 5 33.3 -0.1 .
1 35 SER 4 5 10 3 30.0 -0.3 .
1 36 MET 6 11 26 9 34.6 -0.0 .
1 37 THR 4 4 13 4 30.8 -0.2 .
1 38 ASN 6 6 8 4 50.0 0.7 .
1 39 VAL 5 8 13 3 23.1 -0.6 .
1 40 PRO 5 1 4 1 25.0 -0.5 .
1 41 ASP 4 3 5 1 20.0 -0.8 .
1 42 GLY 3 5 5 3 60.0 1.2 >sigma
1 43 MET 6 14 14 8 57.1 1.1 >sigma
1 44 GLU 5 13 8 5 62.5 1.4 >sigma
1 45 ILE 6 10 28 4 14.3 -1.1 >sigma
1 46 ALA 3 13 28 8 28.6 -0.3 .
1 47 ILE 6 19 38 9 23.7 -0.6 .
1 48 PHE 7 18 45 10 22.2 -0.7 .
1 49 ALA 3 18 25 11 44.0 0.4 .
1 50 MET 6 14 26 9 34.6 -0.0 .
1 51 GLY 3 5 16 1 6.3 -1.5 >sigma
1 52 CYS 4 4 13 2 15.4 -1.0 >sigma
1 53 PHE 7 4 33 3 9.1 -1.3 >sigma
1 54 TRP 10 13 42 8 19.0 -0.8 .
1 55 GLY 3 9 18 6 33.3 -0.1 .
1 56 VAL 5 17 38 13 34.2 -0.1 .
1 57 GLU 5 13 22 10 45.5 0.5 .
1 58 ARG 7 8 18 5 27.8 -0.4 .
1 59 LEU 7 19 39 11 28.2 -0.4 .
1 60 PHE 7 12 56 10 17.9 -0.9 .
1 61 TRP 10 12 27 7 25.9 -0.5 .
1 62 GLN 7 6 13 3 23.1 -0.6 .
1 63 LEU 7 5 36 5 13.9 -1.1 >sigma
1 64 PRO 5 5 2 2 100.0 3.3 >sigma
1 65 GLY 3 15 17 9 52.9 0.9 .
1 66 VAL 5 15 45 10 22.2 -0.7 .
1 67 TYR 6 11 18 6 33.3 -0.1 .
1 68 SER 4 8 18 6 33.3 -0.1 .
1 69 THR 4 11 27 8 29.6 -0.3 .
1 70 ALA 3 14 20 7 35.0 -0.0 .
1 71 ALA 3 16 27 9 33.3 -0.1 .
1 72 GLY 3 8 19 7 36.8 0.1 .
1 73 TYR 6 10 23 4 17.4 -0.9 .
1 74 THR 4 22 34 15 44.1 0.4 .
1 75 GLY 3 8 16 7 43.8 0.4 .
1 76 GLY 3 11 19 5 26.3 -0.5 .
1 77 TYR 6 7 15 6 40.0 0.2 .
1 78 THR 4 15 28 8 28.6 -0.3 .
1 79 PRO 5 0 2 0 0.0 -1.8 >sigma
1 80 ASN 6 0 6 0 0.0 -1.8 >sigma
1 81 PRO 5 1 9 1 11.1 -1.2 >sigma
1 82 THR 4 9 17 6 35.3 -0.0 .
1 83 TYR 6 9 16 7 43.8 0.4 .
1 84 ARG 7 6 12 6 50.0 0.7 .
1 85 GLU 5 8 16 5 31.3 -0.2 .
1 86 VAL 5 25 37 14 37.8 0.1 .
1 87 CYS 4 10 12 7 58.3 1.2 >sigma
1 88 SER 4 6 9 3 33.3 -0.1 .
1 89 GLY 3 4 13 3 23.1 -0.6 .
1 90 ASP 4 7 16 3 18.8 -0.8 .
1 91 THR 4 14 40 10 25.0 -0.5 .
1 92 GLY 3 11 17 5 29.4 -0.3 .
1 93 HIS 6 16 36 10 27.8 -0.4 .
1 94 ALA 3 14 21 8 38.1 0.1 .
1 95 GLU 5 7 15 4 26.7 -0.4 .
1 96 ALA 3 17 26 10 38.5 0.2 .
1 97 VAL 5 23 45 13 28.9 -0.3 .
1 98 ARG 7 8 24 6 25.0 -0.5 .
1 99 ILE 6 18 50 9 18.0 -0.9 .
1 100 VAL 5 16 37 10 27.0 -0.4 .
1 101 TYR 6 17 41 10 24.4 -0.6 .
1 102 ASP 4 12 16 7 43.8 0.4 .
1 103 PRO 5 5 8 4 50.0 0.7 .
1 104 SER 4 8 8 5 62.5 1.4 >sigma
1 105 VAL 5 15 26 12 46.2 0.5 .
1 106 ILE 6 22 47 14 29.8 -0.3 .
1 107 SER 4 7 10 5 50.0 0.7 .
1 108 TYR 6 13 18 3 16.7 -0.9 .
1 109 GLU 5 2 12 2 16.7 -0.9 .
1 110 GLN 7 5 12 2 16.7 -0.9 .
1 111 LEU 7 19 47 10 21.3 -0.7 .
1 112 LEU 7 15 39 7 17.9 -0.9 .
1 113 GLN 7 7 11 4 36.4 0.1 .
1 114 VAL 5 16 37 11 29.7 -0.3 .
1 115 PHE 7 17 35 13 37.1 0.1 .
1 116 TRP 10 12 24 5 20.8 -0.7 .
1 117 GLU 5 9 11 5 45.5 0.5 .
1 118 ASN 6 13 24 10 41.7 0.3 .
1 119 HIS 6 9 13 5 38.5 0.2 .
1 120 ASP 4 3 11 1 9.1 -1.3 >sigma
1 121 PRO 5 1 7 1 14.3 -1.1 >sigma
1 122 ALA 3 13 21 11 52.4 0.9 .
1 123 GLN 7 2 8 2 25.0 -0.5 .
1 124 GLY 3 3 11 2 18.2 -0.9 .
1 125 MET 6 3 17 3 17.6 -0.9 .
1 126 ARG 7 3 12 0 0.0 -1.8 >sigma
1 127 GLN 7 6 11 3 27.3 -0.4 .
1 128 GLY 3 7 4 3 75.0 2.0 >sigma
1 129 ASN 6 6 4 4 100.0 3.3 >sigma
1 130 ASP 4 9 8 4 50.0 0.7 .
1 131 HIS 6 5 8 2 25.0 -0.5 .
1 132 GLY 3 9 11 5 45.5 0.5 .
1 133 THR 4 11 17 7 41.2 0.3 .
1 134 GLN 7 10 15 5 33.3 -0.1 .
1 135 TYR 6 17 29 7 24.1 -0.6 .
1 136 ARG 7 0 11 0 0.0 -1.8 >sigma
1 137 SER 4 0 12 0 0.0 -1.8 >sigma
1 138 ALA 3 10 15 8 53.3 0.9 .
1 139 ILE 6 21 41 11 26.8 -0.4 .
1 140 TYR 6 18 40 11 27.5 -0.4 .
1 141 PRO 5 0 13 0 0.0 -1.8 >sigma
1 142 LEU 7 7 19 4 21.1 -0.7 .
1 143 THR 4 11 9 4 44.4 0.5 .
1 144 PRO 5 5 3 2 66.7 1.6 >sigma
1 145 GLU 5 8 7 3 42.9 0.4 .
1 146 GLN 7 12 24 8 33.3 -0.1 .
1 147 ASP 4 10 17 5 29.4 -0.3 .
1 148 ALA 3 12 14 4 28.6 -0.3 .
1 149 ALA 3 16 21 10 47.6 0.6 .
1 150 ALA 3 16 30 10 33.3 -0.1 .
1 151 ARG 7 14 16 8 50.0 0.7 .
1 152 ALA 3 12 16 7 43.8 0.4 .
1 153 SER 4 8 18 5 27.8 -0.4 .
1 154 LEU 7 15 37 9 24.3 -0.6 .
1 155 GLU 5 11 13 6 46.2 0.5 .
1 156 ARG 7 4 12 3 25.0 -0.5 .
1 157 PHE 7 10 31 6 19.4 -0.8 .
1 158 GLN 7 8 18 6 33.3 -0.1 .
1 159 ALA 3 7 15 5 33.3 -0.1 .
1 160 ALA 3 17 19 9 47.4 0.6 .
1 161 MET 6 16 28 12 42.9 0.4 .
1 162 LEU 7 20 17 9 52.9 0.9 .
1 163 ALA 3 8 12 5 41.7 0.3 .
1 164 ALA 3 14 19 12 63.2 1.4 >sigma
1 165 ASP 4 8 7 6 85.7 2.6 >sigma
1 166 ASP 4 9 11 6 54.5 1.0 .
1 167 ASP 4 8 8 4 50.0 0.7 .
1 168 ARG 7 8 9 3 33.3 -0.1 .
1 169 HIS 6 9 6 5 83.3 2.4 >sigma
1 170 ILE 6 13 30 7 23.3 -0.6 .
1 171 THR 4 10 19 6 31.6 -0.2 .
1 172 THR 4 7 27 4 14.8 -1.0 >sigma
1 173 GLU 5 5 8 3 37.5 0.1 .
1 174 ILE 6 12 28 8 28.6 -0.3 .
1 175 ALA 3 13 12 9 75.0 2.0 >sigma
1 176 ASN 6 11 5 5 100.0 3.3 >sigma
1 177 ALA 3 14 19 6 31.6 -0.2 .
1 178 THR 4 9 16 6 37.5 0.1 .
1 179 PRO 5 1 2 0 0.0 -1.8 >sigma
1 180 PHE 7 6 21 2 9.5 -1.3 >sigma
1 181 TYR 6 8 13 6 46.2 0.5 .
1 182 TYR 6 13 28 9 32.1 -0.2 .
1 183 ALA 3 6 25 3 12.0 -1.2 >sigma
1 184 GLU 5 5 10 2 20.0 -0.8 .
1 185 ASP 4 6 9 3 33.3 -0.1 .
1 186 ASP 4 9 9 6 66.7 1.6 >sigma
1 187 HIS 6 9 21 6 28.6 -0.3 .
1 188 GLN 7 8 27 5 18.5 -0.9 .
1 189 GLN 7 9 24 7 29.2 -0.3 .
1 190 TYR 6 9 40 8 20.0 -0.8 .
1 191 LEU 7 19 39 10 25.6 -0.5 .
1 192 HIS 6 9 19 6 31.6 -0.2 .
1 193 LYS 7 8 11 4 36.4 0.1 .
1 194 ASN 6 6 18 2 11.1 -1.2 >sigma
1 195 PRO 5 4 3 2 66.7 1.6 >sigma
1 196 TYR 6 8 5 2 40.0 0.2 .
1 197 GLY 3 11 12 4 33.3 -0.1 .
1 198 TYR 6 7 10 5 50.0 0.7 .
1 199 CYS 4 5 10 4 40.0 0.2 .
1 200 GLY 3 6 7 4 57.1 1.1 >sigma
1 201 ILE 6 15 15 10 66.7 1.6 >sigma
1 202 GLY 3 7 7 6 85.7 2.6 >sigma
1 203 GLY 3 3 6 2 33.3 -0.1 .
1 204 ILE 6 8 15 6 40.0 0.2 .
1 205 GLY 3 9 8 6 75.0 2.0 >sigma
1 206 VAL 5 19 21 12 57.1 1.1 >sigma
1 207 CYS 4 5 7 2 28.6 -0.3 .
1 208 LEU 7 0 3 0 0.0 -1.8 >sigma
1 209 PRO 5 0 0 0 . . .
1 210 PRO 5 0 2 0 0.0 -1.8 >sigma
1 211 GLU 5 2 5 2 40.0 0.2 .
1 212 ALA 3 2 3 2 66.7 1.6 >sigma
stop_
save_
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