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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393053 |
1q80   |
4129 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1q80
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 17
_NOE_completeness_stats.Residue_count 174
_NOE_completeness_stats.Total_atom_count 2678
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 937
_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 35.7
_NOE_completeness_stats.Constraint_unexpanded_count 1757
_NOE_completeness_stats.Constraint_count 1757
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2173
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 186
_NOE_completeness_stats.Constraint_intraresidue_count 360
_NOE_completeness_stats.Constraint_surplus_count 5
_NOE_completeness_stats.Constraint_observed_count 1206
_NOE_completeness_stats.Constraint_expected_count 2169
_NOE_completeness_stats.Constraint_matched_count 774
_NOE_completeness_stats.Constraint_unmatched_count 432
_NOE_completeness_stats.Constraint_exp_nonobs_count 1395
_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 497 688 361 52.5 1.0 >sigma
medium-range 309 503 143 28.4 -0.5 .
long-range 400 978 270 27.6 -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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 97 49 0 44 0 4 1 0 0 0 . 0 50.5 50.5
shell 2.50 3.00 449 237 0 118 66 46 0 0 7 0 . 0 52.8 52.4
shell 3.00 3.50 584 204 0 45 5 133 0 0 21 0 . 0 34.9 43.4
shell 3.50 4.00 1039 284 0 7 0 167 3 12 95 0 . 0 27.3 35.7
shell 4.00 4.50 1344 233 0 3 0 21 27 6 176 0 . 0 17.3 28.7
shell 4.50 5.00 2210 143 0 1 0 3 0 5 134 0 . 0 6.5 20.1
shell 5.00 5.50 2649 47 0 0 0 2 0 0 44 1 . 0 1.8 14.3
shell 5.50 6.00 3422 7 0 0 0 0 0 0 5 2 . 0 0.2 10.2
shell 6.00 6.50 3686 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8
shell 6.50 7.00 3874 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 7.00 7.50 4148 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 7.50 8.00 4585 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.00 8.50 5262 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.50 9.00 5517 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 38866 1204 0 218 71 376 31 23 482 3 . 0 . .
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 SER 4 1 7 1 14.3 -1.3 >sigma
1 2 ASP 4 1 12 1 8.3 -1.7 >sigma
1 3 LEU 7 0 22 0 0.0 -2.1 >sigma
1 4 TRP 10 11 47 8 17.0 -1.2 >sigma
1 5 VAL 5 3 24 3 12.5 -1.4 >sigma
1 6 GLN 7 2 29 2 6.9 -1.8 >sigma
1 7 LYS 7 9 42 7 16.7 -1.2 >sigma
1 8 MET 6 11 33 5 15.2 -1.3 >sigma
1 9 LYS 7 6 27 5 18.5 -1.1 >sigma
1 10 THR 4 15 33 10 30.3 -0.4 .
1 11 TYR 6 32 50 25 50.0 0.7 .
1 12 PHE 7 32 52 24 46.2 0.4 .
1 13 ASN 6 14 18 10 55.6 1.0 .
1 14 ARG 7 8 39 6 15.4 -1.3 >sigma
1 15 ILE 6 18 41 16 39.0 0.0 .
1 16 ASP 4 16 18 11 61.1 1.3 >sigma
1 17 PHE 7 24 35 13 37.1 -0.1 .
1 18 ASP 4 14 11 8 72.7 1.9 >sigma
1 19 LYS 7 12 6 6 100.0 3.4 >sigma
1 20 ASP 4 11 7 5 71.4 1.9 >sigma
1 21 GLY 3 8 8 4 50.0 0.7 .
1 22 ALA 3 19 19 13 68.4 1.7 >sigma
1 23 ILE 6 29 52 19 36.5 -0.1 .
1 24 THR 4 25 25 13 52.0 0.8 .
1 25 ARG 7 20 28 10 35.7 -0.1 .
1 26 MET 6 11 14 7 50.0 0.7 .
1 27 ASP 4 19 25 10 40.0 0.1 .
1 28 PHE 7 28 59 20 33.9 -0.2 .
1 29 GLU 5 10 24 8 33.3 -0.3 .
1 30 SER 4 14 17 9 52.9 0.8 .
1 31 MET 6 14 44 11 25.0 -0.7 .
1 32 ALA 3 19 33 12 36.4 -0.1 .
1 33 GLU 5 4 14 4 28.6 -0.5 .
1 34 ARG 7 7 22 6 27.3 -0.6 .
1 35 PHE 7 16 47 12 25.5 -0.7 .
1 36 ALA 3 15 20 10 50.0 0.7 .
1 37 LYS 7 2 10 2 20.0 -1.0 >sigma
1 38 GLU 5 7 11 6 54.5 0.9 .
1 39 SER 4 12 17 8 47.1 0.5 .
1 40 GLU 5 3 10 2 20.0 -1.0 >sigma
1 41 MET 6 6 22 2 9.1 -1.6 >sigma
1 42 LYS 7 1 8 1 12.5 -1.4 >sigma
1 43 ALA 3 4 6 2 33.3 -0.3 .
1 44 GLU 5 3 8 3 37.5 -0.0 .
1 45 HIS 6 7 19 5 26.3 -0.7 .
1 46 ALA 3 12 14 5 35.7 -0.1 .
1 47 LYS 7 11 13 7 53.8 0.9 .
1 48 VAL 5 16 26 9 34.6 -0.2 .
1 49 LEU 7 23 54 17 31.5 -0.4 .
1 50 MET 6 12 32 7 21.9 -0.9 .
1 51 ASP 4 10 13 5 38.5 0.0 .
1 52 SER 4 12 24 9 37.5 -0.0 .
1 53 LEU 7 20 52 11 21.2 -1.0 .
1 54 THR 4 13 24 7 29.2 -0.5 .
1 55 GLY 3 12 14 7 50.0 0.7 .
1 56 VAL 5 23 46 16 34.8 -0.2 .
1 57 TRP 10 40 62 24 38.7 0.0 .
1 58 ASP 4 16 14 11 78.6 2.3 >sigma
1 59 ASN 6 15 13 8 61.5 1.3 >sigma
1 60 PHE 7 26 35 14 40.0 0.1 .
1 61 LEU 7 21 43 15 34.9 -0.2 .
1 62 THR 4 29 24 15 62.5 1.4 >sigma
1 63 ALA 3 11 13 9 69.2 1.7 >sigma
1 64 VAL 5 20 30 13 43.3 0.3 .
1 65 ALA 3 17 19 11 57.9 1.1 >sigma
1 66 GLY 3 10 9 7 77.8 2.2 >sigma
1 67 GLY 3 11 13 10 76.9 2.2 >sigma
1 68 LYS 7 7 8 4 50.0 0.7 .
1 69 GLY 3 8 16 4 25.0 -0.7 .
1 70 ILE 6 28 53 15 28.3 -0.6 .
1 71 ASP 4 13 14 10 71.4 1.9 >sigma
1 72 GLU 5 9 25 7 28.0 -0.6 .
1 73 THR 4 10 14 6 42.9 0.3 .
1 74 THR 4 11 19 8 42.1 0.2 .
1 75 PHE 7 28 56 18 32.1 -0.3 .
1 76 ILE 6 13 37 11 29.7 -0.5 .
1 77 ASN 6 15 17 10 58.8 1.1 >sigma
1 78 SER 4 6 14 5 35.7 -0.1 .
1 79 MET 6 11 37 9 24.3 -0.8 .
1 80 LYS 7 7 20 6 30.0 -0.5 .
1 81 GLU 5 6 15 5 33.3 -0.3 .
1 82 MET 6 11 16 5 31.3 -0.4 .
1 83 VAL 5 17 20 5 25.0 -0.7 .
1 84 LYS 7 13 14 8 57.1 1.1 >sigma
1 85 ASN 6 10 11 5 45.5 0.4 .
1 86 PRO 5 4 7 4 57.1 1.1 >sigma
1 87 GLU 5 11 14 7 50.0 0.7 .
1 88 ALA 3 13 15 5 33.3 -0.3 .
1 89 LYS 7 12 13 6 46.2 0.4 .
1 90 SER 4 9 14 7 50.0 0.7 .
1 91 VAL 5 15 17 7 41.2 0.2 .
1 92 VAL 5 14 28 9 32.1 -0.3 .
1 93 GLU 5 14 20 10 50.0 0.7 .
1 94 GLY 3 11 17 10 58.8 1.1 >sigma
1 95 PRO 5 9 33 8 24.2 -0.8 .
1 96 LEU 7 17 46 11 23.9 -0.8 .
1 97 PRO 5 7 24 5 20.8 -1.0 .
1 98 LEU 7 14 32 10 31.3 -0.4 .
1 99 PHE 7 14 49 9 18.4 -1.1 >sigma
1 100 PHE 7 37 57 27 47.4 0.5 .
1 101 ARG 7 8 22 7 31.8 -0.4 .
1 102 ALA 3 12 25 8 32.0 -0.4 .
1 103 VAL 5 20 41 12 29.3 -0.5 .
1 104 ASP 4 15 16 8 50.0 0.7 .
1 105 THR 4 5 13 2 15.4 -1.3 >sigma
1 106 ASN 6 4 10 2 20.0 -1.0 >sigma
1 107 GLU 5 6 5 3 60.0 1.2 >sigma
1 108 ASP 4 6 8 5 62.5 1.4 >sigma
1 109 ASN 6 11 7 6 85.7 2.7 >sigma
1 110 ASN 6 15 20 9 45.0 0.4 .
1 111 ILE 6 35 58 22 37.9 -0.0 .
1 112 SER 4 19 21 14 66.7 1.6 >sigma
1 113 ARG 7 16 15 10 66.7 1.6 >sigma
1 114 ASP 4 9 15 7 46.7 0.5 .
1 115 GLU 5 8 29 6 20.7 -1.0 .
1 116 TYR 6 32 53 21 39.6 0.1 .
1 117 GLY 3 10 18 5 27.8 -0.6 .
1 118 ILE 6 11 30 6 20.0 -1.0 >sigma
1 119 PHE 7 20 50 10 20.0 -1.0 >sigma
1 120 PHE 7 29 57 21 36.8 -0.1 .
1 121 GLY 3 16 11 7 63.6 1.4 >sigma
1 122 MET 6 14 27 8 29.6 -0.5 .
1 123 LEU 7 29 43 17 39.5 0.1 .
1 124 GLY 3 11 9 8 88.9 2.8 >sigma
1 125 LEU 7 20 45 12 26.7 -0.7 .
1 126 ASP 4 5 9 2 22.2 -0.9 .
1 127 LYS 7 7 14 2 14.3 -1.3 >sigma
1 128 THR 4 4 9 2 22.2 -0.9 .
1 129 MET 6 6 25 4 16.0 -1.2 >sigma
1 130 ALA 3 15 31 11 35.5 -0.2 .
1 131 PRO 5 2 16 2 12.5 -1.4 >sigma
1 132 ALA 3 5 10 4 40.0 0.1 .
1 133 SER 4 13 18 8 44.4 0.3 .
1 134 PHE 7 42 61 30 49.2 0.6 .
1 135 ASP 4 10 16 7 43.8 0.3 .
1 136 ALA 3 15 17 7 41.2 0.2 .
1 137 ILE 6 36 48 24 50.0 0.7 .
1 138 ASP 4 19 21 10 47.6 0.5 .
1 139 THR 4 8 9 3 33.3 -0.3 .
1 140 ASN 6 7 9 4 44.4 0.3 .
1 141 ASN 6 8 5 3 60.0 1.2 >sigma
1 142 ASP 4 8 10 3 30.0 -0.5 .
1 143 GLY 3 11 10 6 60.0 1.2 >sigma
1 144 LEU 7 25 32 14 43.8 0.3 .
1 145 LEU 7 40 67 28 41.8 0.2 .
1 146 SER 4 18 14 10 71.4 1.9 >sigma
1 147 LEU 7 25 34 17 50.0 0.7 .
1 148 GLU 5 10 17 6 35.3 -0.2 .
1 149 GLU 5 12 33 10 30.3 -0.4 .
1 150 PHE 7 46 74 32 43.2 0.3 .
1 151 VAL 5 14 36 13 36.1 -0.1 .
1 152 ILE 6 8 25 5 20.0 -1.0 >sigma
1 153 ALA 3 16 30 13 43.3 0.3 .
1 154 GLY 3 18 26 12 46.2 0.4 .
1 155 SER 4 10 17 6 35.3 -0.2 .
1 156 ASP 4 10 21 6 28.6 -0.5 .
1 157 PHE 7 21 61 12 19.7 -1.0 >sigma
1 158 PHE 7 14 37 13 35.1 -0.2 .
1 159 MET 6 6 13 6 46.2 0.4 .
1 160 ASN 6 6 13 3 23.1 -0.9 .
1 161 ASP 4 5 9 4 44.4 0.3 .
1 162 GLY 3 4 7 3 42.9 0.3 .
1 163 ASP 4 0 14 0 0.0 -2.1 >sigma
1 164 SER 4 0 9 0 0.0 -2.1 >sigma
1 165 THR 4 4 12 2 16.7 -1.2 >sigma
1 166 ASN 6 13 20 5 25.0 -0.7 .
1 167 LYS 7 11 27 7 25.9 -0.7 .
1 168 VAL 5 17 15 7 46.7 0.5 .
1 169 PHE 7 40 52 27 51.9 0.8 .
1 170 TRP 10 35 59 20 33.9 -0.2 .
1 171 GLY 3 8 16 5 31.3 -0.4 .
1 172 PRO 5 2 16 2 12.5 -1.4 >sigma
1 173 LEU 7 14 31 7 22.6 -0.9 .
1 174 VAL 5 11 21 7 33.3 -0.3 .
stop_
save_
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