Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484785 | 2jqg RC | 15278 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jqg
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 5
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2612
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 915
_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 19.5
_NOE_completeness_stats.Constraint_unexpanded_count 1353
_NOE_completeness_stats.Constraint_count 1397
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2131
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 206
_NOE_completeness_stats.Constraint_intraresidue_count 434
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 757
_NOE_completeness_stats.Constraint_expected_count 2131
_NOE_completeness_stats.Constraint_matched_count 415
_NOE_completeness_stats.Constraint_unmatched_count 342
_NOE_completeness_stats.Constraint_exp_nonobs_count 1716
_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 346 746 234 31.4 1.0 >sigma
medium-range 186 426 56 13.1 -0.5 .
long-range 225 959 125 13.0 -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 59 31 15 0 12 0 2 1 0 0 . 1 52.5 52.5
shell 2.00 2.50 205 64 5 0 12 0 15 27 0 0 . 5 31.2 36.0
shell 2.50 3.00 342 97 1 0 5 0 20 62 0 3 . 6 28.4 31.7
shell 3.00 3.50 516 82 0 0 4 0 14 45 0 12 . 7 15.9 24.4
shell 3.50 4.00 1009 141 0 0 1 0 4 76 0 46 . 14 14.0 19.5
shell 4.00 4.50 1485 145 0 0 0 0 3 46 0 86 . 10 9.8 15.5
shell 4.50 5.00 2155 111 0 0 1 0 0 14 0 76 . 20 5.2 11.6
shell 5.00 5.50 2634 53 0 0 0 0 1 4 0 29 . 19 2.0 8.6
shell 5.50 6.00 3209 21 0 0 0 0 0 0 0 15 . 6 0.7 6.4
shell 6.00 6.50 3497 10 0 0 0 0 0 0 0 3 . 7 0.3 5.0
shell 6.50 7.00 4084 1 0 0 0 0 0 0 0 0 . 1 0.0 3.9
shell 7.00 7.50 4342 1 0 0 0 0 0 0 0 1 . 0 0.0 3.2
shell 7.50 8.00 5031 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
shell 8.00 8.50 5362 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
shell 8.50 9.00 5741 0 0 0 0 0 0 0 0 0 . 0 0.0 1.9
sums . . 39671 757 21 0 35 0 59 275 0 271 . 96 . .
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 8 0 0.0 -1.4 >sigma
1 2 GLU 5 0 15 0 0.0 -1.4 >sigma
1 3 LEU 7 15 48 10 20.8 0.0 .
1 4 THR 4 6 19 1 5.3 -1.1 >sigma
1 5 LEU 7 15 33 7 21.2 0.1 .
1 6 TYR 6 10 20 6 30.0 0.7 .
1 7 ASN 6 11 11 4 36.4 1.1 >sigma
1 8 GLY 3 9 8 3 37.5 1.2 >sigma
1 9 GLU 5 10 15 4 26.7 0.5 .
1 10 LYS 7 9 11 2 18.2 -0.1 .
1 11 LYS 7 6 32 2 6.3 -1.0 .
1 12 THR 4 6 15 1 6.7 -1.0 .
1 13 PHE 7 21 51 12 23.5 0.2 .
1 14 TYR 6 14 16 7 43.8 1.7 >sigma
1 15 SER 4 7 8 6 75.0 3.8 >sigma
1 16 ARG 7 6 9 2 22.2 0.1 .
1 17 PRO 5 0 8 0 0.0 -1.4 >sigma
1 18 ASN 6 3 9 0 0.0 -1.4 >sigma
1 19 ASN 6 1 8 1 12.5 -0.5 .
1 20 HIS 6 6 7 3 42.9 1.6 >sigma
1 21 ASP 4 8 16 3 18.8 -0.1 .
1 22 ASN 6 7 22 4 18.2 -0.1 .
1 23 ALA 3 12 20 8 40.0 1.4 >sigma
1 24 TRP 10 14 43 8 18.6 -0.1 .
1 25 LEU 7 14 85 9 10.6 -0.7 .
1 26 ASN 6 14 29 7 24.1 0.3 .
1 27 ALA 3 9 36 7 19.4 -0.1 .
1 28 ILE 6 9 48 5 10.4 -0.7 .
1 29 LEU 7 19 82 11 13.4 -0.5 .
1 30 GLN 7 6 33 4 12.1 -0.6 .
1 31 LEU 7 9 47 4 8.5 -0.8 .
1 32 PHE 7 12 36 5 13.9 -0.4 .
1 33 ARG 7 11 40 5 12.5 -0.5 .
1 34 TYR 6 10 35 5 14.3 -0.4 .
1 35 VAL 5 14 38 8 21.1 0.1 .
1 36 GLU 5 7 12 5 41.7 1.5 >sigma
1 37 GLU 5 5 14 2 14.3 -0.4 .
1 38 PRO 5 0 13 0 0.0 -1.4 >sigma
1 39 PHE 7 4 21 3 14.3 -0.4 .
1 40 PHE 7 10 39 7 17.9 -0.2 .
1 41 ASP 4 11 12 5 41.7 1.5 >sigma
1 42 TRP 10 12 19 6 31.6 0.8 .
1 43 VAL 5 26 62 14 22.6 0.2 .
1 44 TYR 6 13 29 10 34.5 1.0 >sigma
1 45 SER 4 12 14 8 57.1 2.6 >sigma
1 46 SER 4 7 15 2 13.3 -0.5 .
1 47 PRO 5 0 10 0 0.0 -1.4 >sigma
1 48 GLU 5 0 15 0 0.0 -1.4 >sigma
1 49 ASN 6 0 8 0 0.0 -1.4 >sigma
1 50 LEU 7 10 22 3 13.6 -0.5 .
1 51 THR 4 13 41 7 17.1 -0.2 .
1 52 LEU 7 18 33 9 27.3 0.5 .
1 53 GLU 5 15 26 10 38.5 1.3 >sigma
1 54 ALA 3 17 37 12 32.4 0.9 .
1 55 ILE 6 24 81 16 19.8 -0.0 .
1 56 LYS 7 10 22 7 31.8 0.8 .
1 57 GLN 7 8 20 6 30.0 0.7 .
1 58 LEU 7 7 71 6 8.5 -0.8 .
1 59 GLU 5 6 37 4 10.8 -0.7 .
1 60 ASP 4 0 13 0 0.0 -1.4 >sigma
1 61 LEU 7 11 34 6 17.6 -0.2 .
1 62 THR 4 17 55 14 25.5 0.4 .
1 63 GLY 3 9 14 6 42.9 1.6 >sigma
1 64 LEU 7 8 58 6 10.3 -0.7 .
1 65 GLU 5 4 19 4 21.1 0.1 .
1 66 LEU 7 18 62 13 21.0 0.0 .
1 67 HIS 6 8 23 4 17.4 -0.2 .
1 68 GLU 5 4 11 3 27.3 0.5 .
1 69 GLY 3 8 13 4 30.8 0.7 .
1 70 GLY 3 1 11 1 9.1 -0.8 .
1 71 PRO 5 0 24 0 0.0 -1.4 >sigma
1 72 PRO 5 0 20 0 0.0 -1.4 >sigma
1 73 ALA 3 10 21 6 28.6 0.6 .
1 74 LEU 7 8 33 6 18.2 -0.1 .
1 75 VAL 5 16 68 14 20.6 0.0 .
1 76 ILE 6 8 37 3 8.1 -0.9 .
1 77 TRP 10 15 22 7 31.8 0.8 .
1 78 ASN 6 8 33 5 15.2 -0.4 .
1 79 ILE 6 13 65 5 7.7 -0.9 .
1 80 LYS 7 9 14 5 35.7 1.1 >sigma
1 81 HIS 6 14 16 7 43.8 1.7 >sigma
1 82 LEU 7 12 39 7 17.9 -0.2 .
1 83 LEU 7 19 51 8 15.7 -0.3 .
1 84 HIS 6 10 10 5 50.0 2.1 >sigma
1 85 THR 4 15 27 9 33.3 0.9 .
1 86 GLY 3 9 12 5 41.7 1.5 >sigma
1 87 ILE 6 15 46 10 21.7 0.1 .
1 88 GLY 3 11 16 5 31.3 0.8 .
1 89 THR 4 15 29 9 31.0 0.8 .
1 90 ALA 3 15 23 9 39.1 1.3 >sigma
1 91 SER 4 6 15 5 33.3 0.9 .
1 92 ARG 7 4 17 3 17.6 -0.2 .
1 93 PRO 5 0 9 0 0.0 -1.4 >sigma
1 94 SER 4 10 19 5 26.3 0.4 .
1 95 GLU 5 8 29 4 13.8 -0.5 .
1 96 VAL 5 18 49 12 24.5 0.3 .
1 97 CYS 4 12 22 6 27.3 0.5 .
1 98 VAL 5 17 41 11 26.8 0.5 .
1 99 VAL 5 10 57 8 14.0 -0.4 .
1 100 ASP 4 10 16 5 31.3 0.8 .
1 101 GLY 3 6 6 3 50.0 2.1 >sigma
1 102 THR 4 8 15 5 33.3 0.9 .
1 103 ASP 4 3 7 1 14.3 -0.4 .
1 104 MET 6 1 9 0 0.0 -1.4 >sigma
1 105 CYS 4 2 11 1 9.1 -0.8 .
1 106 LEU 7 8 34 6 17.6 -0.2 .
1 107 ALA 3 6 11 5 45.5 1.8 >sigma
1 108 ASP 4 4 13 3 23.1 0.2 .
1 109 PHE 7 6 32 2 6.3 -1.0 .
1 110 HIS 6 9 20 4 20.0 -0.0 .
1 111 ALA 3 19 29 9 31.0 0.8 .
1 112 GLY 3 15 24 6 25.0 0.3 .
1 113 ILE 6 13 53 9 17.0 -0.2 .
1 114 PHE 7 19 54 11 20.4 0.0 .
1 115 LEU 7 9 17 4 23.5 0.2 .
1 116 LYS 7 5 26 2 7.7 -0.9 .
1 117 GLY 3 0 5 0 0.0 -1.4 >sigma
1 118 GLN 7 3 10 1 10.0 -0.7 .
1 119 GLU 5 3 15 2 13.3 -0.5 .
1 120 HIS 6 7 16 2 12.5 -0.5 .
1 121 ALA 3 15 24 7 29.2 0.6 .
1 122 VAL 5 19 40 13 32.5 0.9 .
1 123 PHE 7 11 35 7 20.0 -0.0 .
1 124 ALA 3 15 25 8 32.0 0.8 .
1 125 CYS 4 19 20 7 35.0 1.0 >sigma
1 126 VAL 5 22 39 11 28.2 0.6 .
1 127 THR 4 22 34 10 29.4 0.6 .
1 128 SER 4 4 11 2 18.2 -0.1 .
1 129 ASN 6 7 14 5 35.7 1.1 >sigma
1 130 GLY 3 13 14 6 42.9 1.6 >sigma
1 131 TRP 10 10 21 2 9.5 -0.8 .
1 132 TYR 6 10 37 5 13.5 -0.5 .
1 133 ALA 3 15 30 10 33.3 0.9 .
1 134 ILE 6 19 42 10 23.8 0.2 .
1 135 ASP 4 16 15 7 46.7 1.9 >sigma
1 136 ASP 4 5 7 2 28.6 0.6 .
1 137 GLU 5 5 9 3 33.3 0.9 .
1 138 ASP 4 9 10 3 30.0 0.7 .
1 139 PHE 7 11 40 3 7.5 -0.9 .
1 140 TYR 6 12 34 4 11.8 -0.6 .
1 141 PRO 5 0 14 0 0.0 -1.4 >sigma
1 142 TRP 10 8 27 4 14.8 -0.4 .
1 143 THR 4 8 25 6 24.0 0.3 .
1 144 PRO 5 0 17 0 0.0 -1.4 >sigma
1 145 ASP 4 4 22 2 9.1 -0.8 .
1 146 PRO 5 0 29 0 0.0 -1.4 >sigma
1 147 SER 4 6 11 4 36.4 1.1 >sigma
1 148 ASP 4 11 18 7 38.9 1.3 >sigma
1 149 VAL 5 24 57 14 24.6 0.3 .
1 150 LEU 7 8 38 6 15.8 -0.3 .
1 151 VAL 5 10 46 4 8.7 -0.8 .
1 152 PHE 7 22 52 9 17.3 -0.2 .
1 153 VAL 5 26 41 11 26.8 0.5 .
1 154 PRO 5 0 26 0 0.0 -1.4 >sigma
1 155 TYR 6 7 24 4 16.7 -0.3 .
1 156 ASP 4 5 8 4 50.0 2.1 >sigma
1 157 GLN 7 1 7 1 14.3 -0.4 .
1 158 GLU 5 0 8 0 0.0 -1.4 >sigma
1 159 PRO 5 0 8 0 0.0 -1.4 >sigma
1 160 LEU 7 0 9 0 0.0 -1.4 >sigma
1 161 ASN 6 0 9 0 0.0 -1.4 >sigma
1 162 GLY 3 1 6 1 16.7 -0.3 .
1 163 GLU 5 1 6 1 16.7 -0.3 .
1 164 TRP 10 0 6 0 0.0 -1.4 >sigma
1 165 LYS 7 2 6 0 0.0 -1.4 >sigma
1 166 ALA 3 2 5 0 0.0 -1.4 >sigma
1 167 LYS 7 0 2 0 0.0 -1.4 >sigma
stop_
save_