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 |
|
|
633266 |
6ijq   |
36133 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6ijq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 197
_NOE_completeness_stats.Total_atom_count 2910
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1028
_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 30.5
_NOE_completeness_stats.Constraint_unexpanded_count 2056
_NOE_completeness_stats.Constraint_count 2056
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2156
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 22
_NOE_completeness_stats.Constraint_intraresidue_count 528
_NOE_completeness_stats.Constraint_surplus_count 107
_NOE_completeness_stats.Constraint_observed_count 1399
_NOE_completeness_stats.Constraint_expected_count 2095
_NOE_completeness_stats.Constraint_matched_count 640
_NOE_completeness_stats.Constraint_unmatched_count 759
_NOE_completeness_stats.Constraint_exp_nonobs_count 1455
_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 699 826 414 50.1 1.3 >sigma
medium-range 482 700 117 16.7 -0.4 .
long-range 197 499 103 20.6 -0.2 .
intermolecular 21 70 6 8.6 -0.8 .
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 6 4 0 0 1 0 0 0 3 0 . 0 66.7 66.7
shell 2.00 2.50 99 50 0 1 11 0 0 0 36 0 . 2 50.5 51.4
shell 2.50 3.00 383 202 0 0 66 0 0 0 132 0 . 4 52.7 52.5
shell 3.00 3.50 573 151 0 1 37 0 0 0 100 0 . 13 26.4 38.4
shell 3.50 4.00 1034 233 0 0 8 0 0 0 195 0 . 30 22.5 30.5
shell 4.00 4.50 1436 255 0 0 0 0 0 0 214 0 . 41 17.8 25.3
shell 4.50 5.00 2274 248 0 0 0 0 0 0 191 0 . 57 10.9 19.7
shell 5.00 5.50 2858 143 0 0 0 0 0 0 70 0 . 73 5.0 14.8
shell 5.50 6.00 3432 75 0 0 0 0 0 0 9 0 . 66 2.2 11.3
shell 6.00 6.50 3606 26 0 0 0 0 0 0 0 0 . 26 0.7 8.8
shell 6.50 7.00 3962 8 0 0 0 0 0 0 0 0 . 8 0.2 7.1
shell 7.00 7.50 4224 1 0 0 0 0 0 0 0 0 . 1 0.0 5.8
shell 7.50 8.00 4905 1 0 0 0 0 0 0 0 0 . 1 0.0 4.9
shell 8.00 8.50 5235 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 5432 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
sums . . 39459 1397 0 2 123 0 0 0 950 0 . 322 . .
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 3 2 66.7 1.5 >sigma
1 2 GLY 3 5 6 5 83.3 2.3 >sigma
1 3 GLY 3 4 6 4 66.7 1.5 >sigma
1 4 THR 4 3 7 3 42.9 0.4 .
1 5 THR 4 19 15 9 60.0 1.2 >sigma
1 6 PHE 7 21 44 10 22.7 -0.6 .
1 7 GLU 5 11 11 8 72.7 1.8 >sigma
1 8 HIS 6 13 14 8 57.1 1.1 >sigma
1 9 LEU 7 27 37 10 27.0 -0.4 .
1 10 TRP 10 21 61 9 14.8 -1.0 .
1 11 SER 4 13 13 7 53.8 0.9 .
1 12 SER 4 15 10 9 90.0 2.6 >sigma
1 13 LEU 7 17 44 8 18.2 -0.8 .
1 14 GLU 5 12 13 4 30.8 -0.2 .
1 15 PRO 5 8 14 5 35.7 0.0 .
1 16 ASP 4 6 10 3 30.0 -0.3 .
2 5 MET 6 4 5 2 40.0 0.2 .
2 6 SER 4 7 11 4 36.4 0.1 .
2 7 GLN 7 9 13 4 30.8 -0.2 .
2 8 SER 4 12 12 7 58.3 1.1 >sigma
2 9 ASN 6 18 21 8 38.1 0.1 .
2 10 ARG 7 14 23 8 34.8 -0.0 .
2 11 GLU 5 12 19 7 36.8 0.1 .
2 12 LEU 7 27 33 15 45.5 0.5 .
2 13 VAL 5 21 46 12 26.1 -0.4 .
2 14 VAL 5 24 29 10 34.5 -0.0 .
2 15 ASP 4 19 22 11 50.0 0.7 .
2 16 PHE 7 19 35 9 25.7 -0.5 .
2 17 LEU 7 26 48 12 25.0 -0.5 .
2 18 SER 4 18 23 10 43.5 0.4 .
2 19 TYR 6 12 18 4 22.2 -0.6 .
2 20 LYS 7 6 35 4 11.4 -1.2 >sigma
2 21 LEU 7 31 60 18 30.0 -0.3 .
2 22 SER 4 20 15 6 40.0 0.2 .
2 23 GLN 7 14 16 5 31.3 -0.2 .
2 24 LYS 7 28 30 9 30.0 -0.3 .
2 25 GLY 3 14 10 4 40.0 0.2 .
2 26 TYR 6 33 34 14 41.2 0.3 .
2 27 SER 4 13 22 6 27.3 -0.4 .
2 28 TRP 10 16 30 7 23.3 -0.6 .
2 29 SER 4 14 12 6 50.0 0.7 .
2 30 GLN 7 19 20 8 40.0 0.2 .
2 31 PHE 7 12 12 7 58.3 1.1 >sigma
2 32 SER 4 12 10 7 70.0 1.7 >sigma
2 33 ASP 4 11 11 7 63.6 1.4 >sigma
2 34 VAL 5 23 8 6 75.0 1.9 >sigma
2 35 GLU 5 10 7 3 42.9 0.4 .
2 36 GLU 5 10 10 6 60.0 1.2 >sigma
2 37 ASN 6 13 10 9 90.0 2.6 >sigma
2 38 ARG 7 15 8 8 100.0 3.1 >sigma
2 39 THR 4 20 17 12 70.6 1.7 >sigma
2 40 GLU 5 16 9 8 88.9 2.6 >sigma
2 41 ALA 3 17 13 7 53.8 0.9 .
2 42 PRO 5 12 8 4 50.0 0.7 .
2 43 GLU 5 24 17 11 64.7 1.4 >sigma
2 44 GLY 3 16 9 9 100.0 3.1 >sigma
2 45 THR 4 19 14 9 64.3 1.4 >sigma
2 46 GLU 5 10 11 5 45.5 0.5 .
2 47 SER 4 11 11 6 54.5 0.9 .
2 48 GLU 5 18 16 8 50.0 0.7 .
2 49 ALA 3 20 18 7 38.9 0.2 .
2 50 VAL 5 28 42 11 26.2 -0.4 .
2 51 LYS 7 19 35 10 28.6 -0.3 .
2 52 GLN 7 9 24 6 25.0 -0.5 .
2 53 ALA 3 28 35 16 45.7 0.5 .
2 54 LEU 7 28 50 10 20.0 -0.7 .
2 55 ARG 7 10 23 5 21.7 -0.7 .
2 56 GLU 5 14 29 10 34.5 -0.0 .
2 57 ALA 3 15 37 10 27.0 -0.4 .
2 58 GLY 3 8 19 6 31.6 -0.2 .
2 59 ASP 4 4 15 3 20.0 -0.7 .
2 60 GLU 5 4 26 4 15.4 -1.0 .
2 61 PHE 7 3 24 1 4.2 -1.5 >sigma
2 62 GLU 5 4 30 3 10.0 -1.2 >sigma
2 63 LEU 7 7 15 4 26.7 -0.4 .
2 64 ARG 7 3 17 2 11.8 -1.1 >sigma
2 65 TYR 6 6 23 2 8.7 -1.3 >sigma
2 66 ARG 7 5 30 2 6.7 -1.4 >sigma
2 67 ARG 7 6 16 4 25.0 -0.5 .
2 68 ALA 3 10 19 5 26.3 -0.4 .
2 69 PHE 7 5 39 2 5.1 -1.5 >sigma
2 70 SER 4 0 16 0 0.0 -1.7 >sigma
2 71 ASP 4 5 16 2 12.5 -1.1 >sigma
2 72 LEU 7 11 30 4 13.3 -1.1 >sigma
2 73 THR 4 9 38 6 15.8 -0.9 .
2 74 SER 4 3 13 2 15.4 -1.0 .
2 75 GLN 7 8 15 4 26.7 -0.4 .
2 76 LEU 7 26 37 7 18.9 -0.8 .
2 77 HIS 6 1 6 0 0.0 -1.7 >sigma
2 78 ILE 6 19 40 8 20.0 -0.7 .
2 79 THR 4 1 13 0 0.0 -1.7 >sigma
2 80 PRO 5 0 10 0 0.0 -1.7 >sigma
2 81 GLY 3 5 7 0 0.0 -1.7 >sigma
2 82 THR 4 1 21 0 0.0 -1.7 >sigma
2 83 ALA 3 8 13 6 46.2 0.5 .
2 84 TYR 6 9 20 4 20.0 -0.7 .
2 85 GLN 7 13 21 8 38.1 0.1 .
2 86 SER 4 1 18 1 5.6 -1.4 >sigma
2 87 PHE 7 4 26 2 7.7 -1.3 >sigma
2 88 GLU 5 10 20 5 25.0 -0.5 .
2 89 GLN 7 16 21 6 28.6 -0.3 .
2 90 VAL 5 28 32 11 34.4 -0.0 .
2 91 VAL 5 22 37 11 29.7 -0.3 .
2 92 ASN 6 9 16 7 43.8 0.4 .
2 93 GLU 5 13 17 5 29.4 -0.3 .
2 94 LEU 7 26 36 12 33.3 -0.1 .
2 95 PHE 7 23 36 7 19.4 -0.8 .
2 96 ARG 7 23 16 9 56.3 1.0 >sigma
2 97 ASP 4 17 9 7 77.8 2.1 >sigma
2 98 GLY 3 19 9 7 77.8 2.1 >sigma
2 99 VAL 5 24 22 9 40.9 0.3 .
2 100 ASN 6 27 18 5 27.8 -0.4 .
2 101 TRP 10 7 9 1 11.1 -1.2 >sigma
2 102 GLY 3 3 22 2 9.1 -1.3 >sigma
2 103 ARG 7 8 18 3 16.7 -0.9 .
2 104 ILE 6 32 42 10 23.8 -0.6 .
2 105 VAL 5 25 41 13 31.7 -0.2 .
2 106 ALA 3 21 25 8 32.0 -0.2 .
2 107 PHE 7 28 51 12 23.5 -0.6 .
2 108 PHE 7 17 36 3 8.3 -1.3 >sigma
2 109 SER 4 12 23 5 21.7 -0.7 .
2 110 PHE 7 29 42 12 28.6 -0.3 .
2 111 GLY 3 16 23 6 26.1 -0.4 .
2 112 GLY 3 9 27 4 14.8 -1.0 .
2 113 ALA 3 31 18 8 44.4 0.4 .
2 114 LEU 7 32 59 16 27.1 -0.4 .
2 115 CYS 4 22 36 12 33.3 -0.1 .
2 116 VAL 5 36 42 16 38.1 0.1 .
2 117 GLU 5 12 19 8 42.1 0.3 .
2 118 SER 4 16 29 7 24.1 -0.5 .
2 119 VAL 5 44 47 24 51.1 0.8 .
2 120 ASP 4 19 20 11 55.0 1.0 .
2 121 LYS 7 14 24 8 33.3 -0.1 .
2 122 GLU 5 13 12 6 50.0 0.7 .
2 123 MET 6 20 38 8 21.1 -0.7 .
2 124 GLN 7 12 26 7 26.9 -0.4 .
2 125 VAL 5 6 14 4 28.6 -0.3 .
2 126 LEU 7 14 44 7 15.9 -0.9 .
2 127 VAL 5 20 44 14 31.8 -0.2 .
2 128 SER 4 6 14 4 28.6 -0.3 .
2 129 ARG 7 11 22 5 22.7 -0.6 .
2 130 ILE 6 20 52 9 17.3 -0.9 .
2 131 ALA 3 8 26 5 19.2 -0.8 .
2 132 ALA 3 10 13 5 38.5 0.2 .
2 133 TRP 10 12 27 6 22.2 -0.6 .
2 134 MET 6 16 43 11 25.6 -0.5 .
2 135 ALA 3 15 25 10 40.0 0.2 .
2 136 THR 4 5 19 4 21.1 -0.7 .
2 137 TYR 6 4 24 0 0.0 -1.7 >sigma
2 138 LEU 7 20 43 9 20.9 -0.7 .
2 139 ASN 6 12 13 4 30.8 -0.2 .
2 140 ASP 4 13 14 7 50.0 0.7 .
2 141 HIS 6 11 16 7 43.8 0.4 .
2 142 LEU 7 30 50 12 24.0 -0.5 .
2 143 GLU 5 19 20 5 25.0 -0.5 .
2 144 PRO 5 3 20 1 5.0 -1.5 >sigma
2 145 TRP 10 22 26 7 26.9 -0.4 .
2 146 ILE 6 31 31 11 35.5 0.0 .
2 147 GLN 7 17 16 8 50.0 0.7 .
2 148 GLU 5 18 18 9 50.0 0.7 .
2 149 ASN 6 18 9 7 77.8 2.1 >sigma
2 150 GLY 3 16 13 6 46.2 0.5 .
2 151 GLY 3 12 16 5 31.3 -0.2 .
2 152 TRP 10 12 22 5 22.7 -0.6 .
2 153 ASP 4 22 18 6 33.3 -0.1 .
2 154 THR 4 30 18 10 55.6 1.0 .
2 155 PHE 7 26 45 9 20.0 -0.7 .
2 156 VAL 5 43 37 18 48.6 0.6 .
2 157 GLU 5 20 17 6 35.3 -0.0 .
2 158 LEU 7 26 25 7 28.0 -0.4 .
2 159 TYR 6 36 40 14 35.0 -0.0 .
2 160 GLY 3 13 10 6 60.0 1.2 >sigma
2 161 ASN 6 5 11 2 18.2 -0.8 .
2 162 ASN 6 14 11 6 54.5 0.9 .
2 163 ALA 3 8 14 3 21.4 -0.7 .
2 164 ALA 3 10 14 5 35.7 0.0 .
2 165 ALA 3 14 19 8 42.1 0.3 .
2 166 GLU 5 12 17 8 47.1 0.6 .
2 167 SER 4 12 13 8 61.5 1.3 >sigma
2 168 ARG 7 8 14 5 35.7 0.0 .
2 169 LYS 7 14 20 7 35.0 -0.0 .
2 170 GLY 3 12 10 8 80.0 2.2 >sigma
2 171 GLN 7 14 14 7 50.0 0.7 .
2 172 GLU 5 15 12 7 58.3 1.1 >sigma
2 173 ARG 7 14 11 6 54.5 0.9 .
2 174 LEU 7 15 8 3 37.5 0.1 .
2 175 GLU 5 3 3 0 0.0 -1.7 >sigma
stop_
save_
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