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 |
|
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574888 |
2mjn   |
19735 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mjn
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 186
_NOE_completeness_stats.Total_atom_count 2842
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 997
_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 42.1
_NOE_completeness_stats.Constraint_unexpanded_count 2182
_NOE_completeness_stats.Constraint_count 2182
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2476
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 154
_NOE_completeness_stats.Constraint_intraresidue_count 421
_NOE_completeness_stats.Constraint_surplus_count 10
_NOE_completeness_stats.Constraint_observed_count 1597
_NOE_completeness_stats.Constraint_expected_count 2467
_NOE_completeness_stats.Constraint_matched_count 1039
_NOE_completeness_stats.Constraint_unmatched_count 558
_NOE_completeness_stats.Constraint_exp_nonobs_count 1428
_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 570 777 405 52.1 1.0 .
medium-range 391 473 198 41.9 -0.2 .
long-range 636 1217 436 35.8 -0.8 .
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 25 17 0 2 9 4 2 0 0 0 . 0 68.0 68.0
shell 2.00 2.50 293 206 0 23 90 62 24 6 1 0 . 0 70.3 70.1
shell 2.50 3.00 451 268 0 7 66 101 61 30 2 1 . 0 59.4 63.8
shell 3.00 3.50 653 259 0 0 20 69 102 55 10 2 . 1 39.7 52.7
shell 3.50 4.00 1045 289 0 0 1 48 122 89 25 4 . 0 27.7 42.1
shell 4.00 4.50 1722 326 0 0 0 1 103 163 45 14 . 0 18.9 32.6
shell 4.50 5.00 2298 154 0 0 0 0 7 86 48 13 . 0 6.7 23.4
shell 5.00 5.50 2717 63 0 0 0 0 0 5 33 25 . 0 2.3 17.2
shell 5.50 6.00 3212 14 0 0 0 0 0 0 5 9 . 0 0.4 12.9
shell 6.00 6.50 3467 1 0 0 0 0 0 0 0 0 . 1 0.0 10.1
shell 6.50 7.00 3857 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1
shell 7.00 7.50 4134 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 7.50 8.00 4525 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.00 8.50 4751 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 5228 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
sums . . 38378 1597 0 32 186 285 421 434 169 68 . 2 . .
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 -2.7 >sigma
1 2 ALA 3 0 5 0 0.0 -2.7 >sigma
1 3 MET 6 0 8 0 0.0 -2.7 >sigma
1 4 ALA 3 1 8 1 12.5 -1.9 >sigma
1 5 ASN 6 2 7 2 28.6 -0.9 .
1 6 HIS 6 4 12 3 25.0 -1.1 >sigma
1 7 PHE 7 9 33 5 15.2 -1.7 >sigma
1 8 HIS 6 5 10 4 40.0 -0.2 .
1 9 VAL 5 32 53 25 47.2 0.3 .
1 10 PHE 7 8 36 7 19.4 -1.5 >sigma
1 11 VAL 5 20 52 16 30.8 -0.7 .
1 12 GLY 3 12 18 6 33.3 -0.6 .
1 13 ASP 4 6 12 3 25.0 -1.1 >sigma
1 14 LEU 7 23 65 15 23.1 -1.2 >sigma
1 15 SER 4 10 20 7 35.0 -0.5 .
1 16 PRO 5 5 16 4 25.0 -1.1 >sigma
1 17 GLU 5 5 17 5 29.4 -0.8 .
1 18 ILE 6 34 59 21 35.6 -0.4 .
1 19 THR 4 21 24 10 41.7 -0.1 .
1 20 THR 4 26 37 16 43.2 0.0 .
1 21 GLU 5 21 20 11 55.0 0.8 .
1 22 ASP 4 23 25 10 40.0 -0.2 .
1 23 ILE 6 45 64 22 34.4 -0.5 .
1 24 LYS 7 33 40 20 50.0 0.5 .
1 25 ALA 3 13 14 5 35.7 -0.4 .
1 26 ALA 3 12 23 9 39.1 -0.2 .
1 27 PHE 7 31 69 22 31.9 -0.7 .
1 28 ALA 3 14 19 9 47.4 0.3 .
1 29 PRO 5 3 13 2 15.4 -1.7 >sigma
1 30 PHE 7 6 26 4 15.4 -1.7 >sigma
1 31 GLY 3 9 21 6 28.6 -0.9 .
1 32 ARG 7 5 20 3 15.0 -1.7 >sigma
1 33 ILE 6 36 52 26 50.0 0.5 .
1 34 SER 4 9 11 6 54.5 0.7 .
1 35 ASP 4 13 18 9 50.0 0.5 .
1 36 ALA 3 27 34 21 61.8 1.2 >sigma
1 37 ARG 7 18 24 13 54.2 0.7 .
1 38 VAL 5 21 59 16 27.1 -1.0 .
1 39 VAL 5 13 26 11 42.3 -0.0 .
1 40 LYS 7 17 36 8 22.2 -1.3 >sigma
1 41 ASP 4 18 24 14 58.3 1.0 .
1 42 MET 6 2 7 2 28.6 -0.9 .
1 43 ALA 3 10 13 8 61.5 1.2 >sigma
1 44 THR 4 13 14 8 57.1 0.9 .
1 45 GLY 3 14 13 7 53.8 0.7 .
1 46 LYS 7 11 21 6 28.6 -0.9 .
1 47 SER 4 7 26 5 19.2 -1.5 >sigma
1 48 LYS 7 18 32 14 43.8 0.1 .
1 49 GLY 3 9 18 6 33.3 -0.6 .
1 50 TYR 6 19 38 14 36.8 -0.4 .
1 51 GLY 3 16 25 11 44.0 0.1 .
1 52 PHE 7 14 24 10 41.7 -0.1 .
1 53 VAL 5 45 59 33 55.9 0.8 .
1 54 SER 4 11 17 9 52.9 0.6 .
1 55 PHE 7 27 72 18 25.0 -1.1 >sigma
1 56 PHE 7 4 22 4 18.2 -1.5 >sigma
1 57 ASN 6 14 26 9 34.6 -0.5 .
1 58 LYS 7 12 18 7 38.9 -0.2 .
1 59 TRP 10 11 18 7 38.9 -0.2 .
1 60 ASP 4 13 28 7 25.0 -1.1 >sigma
1 61 ALA 3 21 36 12 33.3 -0.6 .
1 62 GLU 5 17 20 11 55.0 0.8 .
1 63 ASN 6 7 17 5 29.4 -0.8 .
1 64 ALA 3 23 35 14 40.0 -0.2 .
1 65 ILE 6 31 47 24 51.1 0.5 .
1 66 GLN 7 11 16 7 43.8 0.1 .
1 67 GLN 7 11 18 6 33.3 -0.6 .
1 68 MET 6 24 52 14 26.9 -1.0 .
1 69 GLY 3 10 11 6 54.5 0.7 .
1 70 GLY 3 10 18 7 38.9 -0.2 .
1 71 GLN 7 13 23 7 30.4 -0.8 .
1 72 TRP 10 18 17 12 70.6 1.7 >sigma
1 73 LEU 7 24 44 15 34.1 -0.5 .
1 74 GLY 3 6 12 3 25.0 -1.1 >sigma
1 75 GLY 3 3 8 2 25.0 -1.1 >sigma
1 76 ARG 7 9 12 6 50.0 0.5 .
1 77 GLN 7 17 24 11 45.8 0.2 .
1 78 ILE 6 26 64 16 25.0 -1.1 >sigma
1 79 ARG 7 15 22 12 54.5 0.7 .
1 80 THR 4 29 37 26 70.3 1.7 >sigma
1 81 ASN 6 12 19 9 47.4 0.3 .
1 82 TRP 10 10 19 9 47.4 0.3 .
1 83 ALA 3 11 19 8 42.1 -0.0 .
1 84 THR 4 7 7 5 71.4 1.8 >sigma
1 85 ARG 7 5 8 5 62.5 1.2 >sigma
1 86 LYS 7 2 11 2 18.2 -1.5 >sigma
1 87 PRO 5 0 11 0 0.0 -2.7 >sigma
1 88 PRO 5 3 8 2 25.0 -1.1 >sigma
1 89 ALA 3 6 7 5 71.4 1.8 >sigma
1 90 PRO 5 5 6 5 83.3 2.5 >sigma
1 91 LYS 7 3 6 3 50.0 0.5 .
1 92 SER 4 4 7 3 42.9 0.0 .
1 93 THR 4 6 11 5 45.5 0.2 .
1 94 TYR 6 10 12 6 50.0 0.5 .
1 95 GLU 5 7 11 5 45.5 0.2 .
1 96 SER 4 3 7 3 42.9 0.0 .
1 97 ASN 6 3 10 3 30.0 -0.8 .
1 98 THR 4 6 9 5 55.6 0.8 .
1 99 LYS 7 7 8 6 75.0 2.0 >sigma
1 100 GLN 7 8 10 8 80.0 2.3 >sigma
1 101 LEU 7 16 32 12 37.5 -0.3 .
1 102 SER 4 20 19 11 57.9 0.9 .
1 103 TYR 6 33 36 22 61.1 1.1 >sigma
1 104 ASP 4 18 15 10 66.7 1.5 >sigma
1 105 GLU 5 16 24 9 37.5 -0.3 .
1 106 VAL 5 38 53 23 43.4 0.0 .
1 107 VAL 5 43 32 22 68.8 1.6 >sigma
1 108 ASN 6 17 16 11 68.8 1.6 >sigma
1 109 GLN 7 23 24 14 58.3 1.0 .
1 110 SER 4 9 15 5 33.3 -0.6 .
1 111 SER 4 6 12 3 25.0 -1.1 >sigma
1 112 PRO 5 6 13 4 30.8 -0.7 .
1 113 SER 4 8 9 5 55.6 0.8 .
1 114 ASN 6 10 24 5 20.8 -1.4 >sigma
1 115 CYS 4 5 13 5 38.5 -0.3 .
1 116 THR 4 19 34 15 44.1 0.1 .
1 117 VAL 5 43 61 29 47.5 0.3 .
1 118 TYR 6 24 44 18 40.9 -0.1 .
1 119 CYS 4 14 21 10 47.6 0.3 .
1 120 GLY 3 20 17 12 70.6 1.7 >sigma
1 121 GLY 3 12 13 7 53.8 0.7 .
1 122 VAL 5 20 46 14 30.4 -0.8 .
1 123 THR 4 11 13 5 38.5 -0.3 .
1 124 SER 4 13 11 7 63.6 1.3 >sigma
1 125 GLY 3 4 8 3 37.5 -0.3 .
1 126 LEU 7 45 65 32 49.2 0.4 .
1 127 THR 4 26 19 12 63.2 1.3 >sigma
1 128 GLU 5 15 30 10 33.3 -0.6 .
1 129 GLN 7 20 20 9 45.0 0.1 .
1 130 LEU 7 25 38 14 36.8 -0.4 .
1 131 MET 6 40 59 24 40.7 -0.1 .
1 132 ARG 7 20 50 14 28.0 -0.9 .
1 133 GLN 7 13 16 9 56.3 0.8 .
1 134 THR 4 24 27 16 59.3 1.0 >sigma
1 135 PHE 7 27 75 17 22.7 -1.3 >sigma
1 136 SER 4 13 18 8 44.4 0.1 .
1 137 PRO 5 4 14 3 21.4 -1.3 >sigma
1 138 PHE 7 11 39 7 17.9 -1.5 >sigma
1 139 GLY 3 9 17 5 29.4 -0.8 .
1 140 GLN 7 13 19 8 42.1 -0.0 .
1 141 ILE 6 35 49 25 51.0 0.5 .
1 142 MET 6 16 18 10 55.6 0.8 .
1 143 GLU 5 15 29 10 34.5 -0.5 .
1 144 ILE 6 29 63 20 31.7 -0.7 .
1 145 ARG 7 15 32 11 34.4 -0.5 .
1 146 VAL 5 39 48 25 52.1 0.6 .
1 147 PHE 7 29 41 20 48.8 0.4 .
1 148 PRO 5 20 30 15 50.0 0.5 .
1 149 ASP 4 13 13 7 53.8 0.7 .
1 150 LYS 7 17 23 10 43.5 0.0 .
1 151 GLY 3 13 19 8 42.1 -0.0 .
1 152 TYR 6 30 46 25 54.3 0.7 .
1 153 SER 4 28 28 19 67.9 1.6 >sigma
1 154 PHE 7 27 50 18 36.0 -0.4 .
1 155 VAL 5 47 57 33 57.9 0.9 .
1 156 ARG 7 23 35 15 42.9 0.0 .
1 157 PHE 7 43 69 28 40.6 -0.1 .
1 158 ASN 6 19 25 13 52.0 0.6 .
1 159 SER 4 17 16 9 56.3 0.8 .
1 160 HIS 6 21 26 12 46.2 0.2 .
1 161 GLU 5 18 19 10 52.6 0.6 .
1 162 SER 4 12 27 7 25.9 -1.1 >sigma
1 163 ALA 3 38 34 24 70.6 1.7 >sigma
1 164 ALA 3 37 36 24 66.7 1.5 >sigma
1 165 HIS 6 22 27 14 51.9 0.6 .
1 166 ALA 3 28 34 15 44.1 0.1 .
1 167 ILE 6 58 67 37 55.2 0.8 .
1 168 VAL 5 36 45 20 44.4 0.1 .
1 169 SER 4 13 20 11 55.0 0.8 .
1 170 VAL 5 27 44 18 40.9 -0.1 .
1 171 ASN 6 21 25 12 48.0 0.3 .
1 172 GLY 3 8 9 4 44.4 0.1 .
1 173 THR 4 22 16 12 75.0 2.0 >sigma
1 174 THR 4 27 21 14 66.7 1.5 >sigma
1 175 ILE 6 31 41 16 39.0 -0.2 .
1 176 GLU 5 11 9 4 44.4 0.1 .
1 177 GLY 3 10 9 6 66.7 1.5 >sigma
1 178 HIS 6 15 19 10 52.6 0.6 .
1 179 VAL 5 17 16 9 56.3 0.8 .
1 180 VAL 5 31 44 18 40.9 -0.1 .
1 181 LYS 7 25 23 14 60.9 1.1 >sigma
1 182 CYS 4 27 32 16 50.0 0.5 .
1 183 TYR 6 23 32 18 56.3 0.8 .
1 184 TRP 10 48 57 34 59.6 1.1 >sigma
1 185 GLY 3 14 27 11 40.7 -0.1 .
1 186 LYS 7 3 11 3 27.3 -1.0 .
stop_
save_
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