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 |
|
|
435050 |
2jxy   |
15578 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jxy
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 195
_NOE_completeness_stats.Total_atom_count 3243
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1141
_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 36.4
_NOE_completeness_stats.Constraint_unexpanded_count 3677
_NOE_completeness_stats.Constraint_count 3677
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2604
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 74
_NOE_completeness_stats.Constraint_intraresidue_count 352
_NOE_completeness_stats.Constraint_surplus_count 395
_NOE_completeness_stats.Constraint_observed_count 2856
_NOE_completeness_stats.Constraint_expected_count 2401
_NOE_completeness_stats.Constraint_matched_count 873
_NOE_completeness_stats.Constraint_unmatched_count 1983
_NOE_completeness_stats.Constraint_exp_nonobs_count 1528
_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 1017 781 346 44.3 0.9 .
medium-range 714 472 179 37.9 0.1 .
long-range 1125 1148 348 30.3 -0.9 .
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 13 6 0 1 0 1 1 0 2 1 . 0 46.2 46.2
shell 2.00 2.50 221 84 0 4 7 8 13 11 6 10 . 25 38.0 38.5
shell 2.50 3.00 372 170 0 1 10 13 17 19 22 17 . 71 45.7 42.9
shell 3.00 3.50 658 235 0 0 4 2 18 17 24 36 . 134 35.7 39.2
shell 3.50 4.00 1137 378 0 0 0 0 13 24 42 74 . 225 33.2 36.4
shell 4.00 4.50 1952 546 0 0 0 0 2 31 77 109 . 327 28.0 32.6
shell 4.50 5.00 2535 532 0 0 0 0 0 3 35 92 . 402 21.0 28.3
shell 5.00 5.50 3285 442 0 0 0 0 0 0 7 48 . 387 13.5 23.5
shell 5.50 6.00 3764 268 0 0 0 0 0 0 0 2 . 266 7.1 19.1
shell 6.00 6.50 4232 121 0 0 0 0 0 0 0 0 . 121 2.9 15.3
shell 6.50 7.00 4622 46 0 0 0 0 0 0 0 0 . 46 1.0 12.4
shell 7.00 7.50 5206 18 0 0 0 0 0 0 0 0 . 18 0.3 10.2
shell 7.50 8.00 5770 10 0 0 0 0 0 0 0 0 . 10 0.2 8.5
shell 8.00 8.50 6339 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 8.50 9.00 6774 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
sums . . 46880 2856 0 6 21 24 64 105 215 389 . 2,032 . .
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 MET 6 0 4 0 0.0 -2.4 >sigma
1 2 GLU 5 0 9 0 0.0 -2.4 >sigma
1 3 PRO 5 5 17 1 5.9 -2.0 >sigma
1 4 ALA 3 13 17 6 35.3 -0.2 .
1 5 LEU 7 27 20 11 55.0 1.0 >sigma
1 6 CYS 4 26 10 5 50.0 0.7 .
1 7 ASP 4 20 19 6 31.6 -0.4 .
1 8 PRO 5 8 11 2 18.2 -1.2 >sigma
1 9 ASN 6 22 15 3 20.0 -1.1 >sigma
1 10 LEU 7 23 29 9 31.0 -0.4 .
1 11 SER 4 20 12 4 33.3 -0.3 .
1 12 PHE 7 23 34 5 14.7 -1.5 >sigma
1 13 ASP 4 17 15 7 46.7 0.5 .
1 14 ALA 3 33 29 14 48.3 0.6 .
1 15 VAL 5 27 38 8 21.1 -1.1 >sigma
1 16 THR 4 29 28 10 35.7 -0.2 .
1 17 THR 4 18 25 8 32.0 -0.4 .
1 18 VAL 5 36 25 10 40.0 0.1 .
1 19 GLY 3 11 7 3 42.9 0.3 .
1 20 ASN 6 12 6 1 16.7 -1.3 >sigma
1 21 LYS 7 34 26 7 26.9 -0.7 .
1 22 ILE 6 34 33 10 30.3 -0.5 .
1 23 PHE 7 21 36 6 16.7 -1.3 >sigma
1 24 PHE 7 20 37 4 10.8 -1.7 >sigma
1 25 PHE 7 29 48 6 12.5 -1.6 >sigma
1 26 LYS 7 45 26 12 46.2 0.5 .
1 27 ASP 4 23 17 10 58.8 1.3 >sigma
1 28 ARG 7 19 22 8 36.4 -0.1 .
1 29 PHE 7 28 25 6 24.0 -0.9 .
1 30 PHE 7 34 43 11 25.6 -0.8 .
1 31 TRP 10 26 31 9 29.0 -0.6 .
1 32 LEU 7 39 32 11 34.4 -0.2 .
1 33 LYS 7 56 47 12 25.5 -0.8 .
1 34 VAL 5 52 44 20 45.5 0.4 .
1 35 SER 4 25 13 8 61.5 1.4 >sigma
1 36 GLU 5 17 6 3 50.0 0.7 .
1 37 ARG 7 54 29 16 55.2 1.1 >sigma
1 38 PRO 5 15 11 6 54.5 1.0 >sigma
1 39 LYS 7 27 17 8 47.1 0.5 .
1 40 THR 4 29 33 8 24.2 -0.9 .
1 41 SER 4 27 10 6 60.0 1.3 >sigma
1 42 VAL 5 25 12 6 50.0 0.7 .
1 43 ASN 6 27 18 8 44.4 0.4 .
1 44 LEU 7 31 35 14 40.0 0.1 .
1 45 ILE 6 36 55 17 30.9 -0.5 .
1 46 SER 4 28 15 7 46.7 0.5 .
1 47 SER 4 30 21 10 47.6 0.6 .
1 48 LEU 7 30 16 9 56.3 1.1 >sigma
1 49 TRP 10 47 46 14 30.4 -0.5 .
1 50 PRO 5 12 23 4 17.4 -1.3 >sigma
1 51 THR 4 13 15 4 26.7 -0.7 .
1 52 LEU 7 53 48 18 37.5 -0.0 .
1 53 PRO 5 18 35 8 22.9 -1.0 .
1 54 SER 4 21 16 4 25.0 -0.8 .
1 55 GLY 3 22 14 6 42.9 0.3 .
1 56 ILE 6 37 61 14 23.0 -0.9 .
1 57 GLU 5 28 24 9 37.5 -0.0 .
1 58 ALA 3 36 34 17 50.0 0.7 .
1 59 ALA 3 33 28 11 39.3 0.1 .
1 60 TYR 6 23 30 6 20.0 -1.1 >sigma
1 61 GLU 5 10 19 4 21.1 -1.1 >sigma
1 62 ILE 6 28 30 9 30.0 -0.5 .
1 63 GLU 5 22 9 5 55.6 1.1 >sigma
1 64 ALA 3 19 14 7 50.0 0.7 .
1 65 ARG 7 25 25 8 32.0 -0.4 .
1 66 ASN 6 25 10 7 70.0 2.0 >sigma
1 67 GLN 7 37 30 13 43.3 0.3 .
1 68 VAL 5 44 41 19 46.3 0.5 .
1 69 PHE 7 21 29 8 27.6 -0.7 .
1 70 LEU 7 45 59 16 27.1 -0.7 .
1 71 PHE 7 22 39 7 17.9 -1.3 >sigma
1 72 LYS 7 33 32 10 31.3 -0.4 .
1 73 ASP 4 24 15 7 46.7 0.5 .
1 74 ASP 4 18 11 5 45.5 0.4 .
1 75 LYS 7 33 21 8 38.1 -0.0 .
1 76 TYR 6 29 33 11 33.3 -0.3 .
1 77 TRP 10 31 21 7 33.3 -0.3 .
1 78 LEU 7 39 39 17 43.6 0.3 .
1 79 ILE 6 62 60 28 46.7 0.5 .
1 80 SER 4 37 17 10 58.8 1.3 >sigma
1 81 ASN 6 24 9 6 66.7 1.8 >sigma
1 82 LEU 7 30 11 9 81.8 2.7 >sigma
1 83 ARG 7 38 14 9 64.3 1.6 >sigma
1 84 PRO 5 53 39 22 56.4 1.1 >sigma
1 85 GLU 5 46 24 8 33.3 -0.3 .
1 86 PRO 5 14 8 1 12.5 -1.6 >sigma
1 87 ASN 6 23 7 3 42.9 0.3 .
1 88 TYR 6 43 35 6 17.1 -1.3 >sigma
1 89 PRO 5 17 16 2 12.5 -1.6 >sigma
1 90 LYS 7 33 31 7 22.6 -1.0 .
1 91 SER 4 18 26 7 26.9 -0.7 .
1 92 ILE 6 35 37 16 43.2 0.3 .
1 93 HIS 6 26 25 11 44.0 0.4 .
1 94 SER 4 20 16 8 50.0 0.7 .
1 95 PHE 7 28 9 7 77.8 2.4 >sigma
1 96 GLY 3 18 9 3 33.3 -0.3 .
1 97 PHE 7 22 16 5 31.3 -0.4 .
1 98 PRO 5 16 19 9 47.4 0.6 .
1 99 ASN 6 9 10 3 30.0 -0.5 .
1 100 PHE 7 22 10 7 70.0 2.0 >sigma
1 101 VAL 5 50 29 20 69.0 1.9 >sigma
1 102 LYS 7 31 14 9 64.3 1.6 >sigma
1 103 LYS 7 36 14 6 42.9 0.3 .
1 104 ILE 6 55 45 20 44.4 0.4 .
1 105 ASP 4 38 21 16 76.2 2.4 >sigma
1 106 ALA 3 33 34 16 47.1 0.5 .
1 107 ALA 3 28 26 11 42.3 0.3 .
1 108 VAL 5 39 31 13 41.9 0.2 .
1 109 PHE 7 19 31 4 12.9 -1.6 >sigma
1 110 ASN 6 31 27 13 48.1 0.6 .
1 111 PRO 5 26 21 7 33.3 -0.3 .
1 112 ARG 7 30 23 10 43.5 0.3 .
1 113 PHE 7 33 26 13 50.0 0.7 .
1 114 TYR 6 35 21 9 42.9 0.3 .
1 115 ARG 7 36 43 16 37.2 -0.1 .
1 116 THR 4 40 32 15 46.9 0.5 .
1 117 TYR 6 32 36 10 27.8 -0.6 .
1 118 PHE 7 23 42 5 11.9 -1.6 >sigma
1 119 PHE 7 40 58 15 25.9 -0.8 .
1 120 VAL 5 46 28 16 57.1 1.2 >sigma
1 121 ASP 4 12 12 3 25.0 -0.8 .
1 122 ASN 6 26 9 1 11.1 -1.7 >sigma
1 123 GLN 7 38 20 10 50.0 0.7 .
1 124 TYR 6 46 48 12 25.0 -0.8 .
1 125 TRP 10 22 18 4 22.2 -1.0 .
1 126 ARG 7 4 36 1 2.8 -2.2 >sigma
1 127 TYR 6 20 28 7 25.0 -0.8 .
1 128 ASP 4 47 27 12 44.4 0.4 .
1 129 GLU 5 30 19 10 52.6 0.9 .
1 130 ARG 7 41 21 14 66.7 1.8 >sigma
1 131 ARG 7 62 27 19 70.4 2.0 >sigma
1 132 GLN 7 38 13 9 69.2 1.9 >sigma
1 133 MET 6 55 18 12 66.7 1.8 >sigma
1 134 MET 6 36 20 7 35.0 -0.2 .
1 135 ASP 4 31 14 5 35.7 -0.2 .
1 136 PRO 5 13 6 0 0.0 -2.4 >sigma
1 137 GLY 3 14 7 2 28.6 -0.6 .
1 138 TYR 6 34 27 4 14.8 -1.4 >sigma
1 139 PRO 5 9 10 4 40.0 0.1 .
1 140 LYS 7 36 23 11 47.8 0.6 .
1 141 LEU 7 58 50 26 52.0 0.9 .
1 142 ILE 6 42 64 20 31.3 -0.4 .
1 143 THR 4 41 39 18 46.2 0.5 .
1 144 LYS 7 41 33 16 48.5 0.6 .
1 145 ASN 6 37 21 8 38.1 -0.0 .
1 146 PHE 7 24 31 7 22.6 -1.0 .
1 147 GLN 7 30 10 5 50.0 0.7 .
1 148 GLY 3 17 13 5 38.5 0.0 .
1 149 ILE 6 29 40 10 25.0 -0.8 .
1 150 GLY 3 27 13 8 61.5 1.4 >sigma
1 151 PRO 5 16 23 6 26.1 -0.8 .
1 152 LYS 7 29 17 6 35.3 -0.2 .
1 153 ILE 6 41 54 19 35.2 -0.2 .
1 154 ASP 4 27 16 12 75.0 2.3 >sigma
1 155 ALA 3 40 33 22 66.7 1.8 >sigma
1 156 VAL 5 50 47 23 48.9 0.7 .
1 157 PHE 7 19 41 8 19.5 -1.2 >sigma
1 158 TYR 6 23 19 4 21.1 -1.1 >sigma
1 159 SER 4 21 19 5 26.3 -0.7 .
1 160 LYS 7 22 28 10 35.7 -0.2 .
1 161 ASN 6 18 13 6 46.2 0.5 .
1 162 LYS 7 29 22 8 36.4 -0.1 .
1 163 TYR 6 38 38 11 28.9 -0.6 .
1 164 TYR 6 26 29 6 20.7 -1.1 >sigma
1 165 TYR 6 30 33 6 18.2 -1.2 >sigma
1 166 PHE 7 31 42 11 26.2 -0.7 .
1 167 PHE 7 36 34 11 32.4 -0.4 .
1 168 GLN 7 31 16 8 50.0 0.7 .
1 169 GLY 3 19 7 3 42.9 0.3 .
1 170 SER 4 28 14 5 35.7 -0.2 .
1 171 ASN 6 33 18 5 27.8 -0.6 .
1 172 GLN 7 35 19 7 36.8 -0.1 .
1 173 PHE 7 27 31 10 32.3 -0.4 .
1 174 GLU 5 34 30 13 43.3 0.3 .
1 175 TYR 6 26 42 7 16.7 -1.3 >sigma
1 176 ASP 4 35 21 8 38.1 -0.0 .
1 177 PHE 7 17 15 4 26.7 -0.7 .
1 178 LEU 7 23 17 7 41.2 0.2 .
1 179 LEU 7 30 27 12 44.4 0.4 .
1 180 GLN 7 21 16 5 31.3 -0.4 .
1 181 ARG 7 39 23 13 56.5 1.1 >sigma
1 182 ILE 6 40 39 19 48.7 0.7 .
1 183 THR 4 21 10 6 60.0 1.3 >sigma
1 184 LYS 7 33 24 11 45.8 0.5 .
1 185 THR 4 32 14 7 50.0 0.7 .
1 186 LEU 7 55 29 13 44.8 0.4 .
1 187 LYS 7 38 17 10 58.8 1.3 >sigma
1 188 SER 4 45 17 6 35.3 -0.2 .
1 189 ASN 6 57 23 10 43.5 0.3 .
1 190 SER 4 35 18 5 27.8 -0.6 .
1 191 TRP 10 21 13 5 38.5 0.0 .
1 192 PHE 7 33 29 10 34.5 -0.2 .
1 193 GLY 3 12 9 5 55.6 1.1 >sigma
1 194 CYS 4 22 10 3 30.0 -0.5 .
stop_
save_
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