Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604261 | 2n8y RC | 25870 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n8y
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 154
_NOE_completeness_stats.Total_atom_count 2305
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 798
_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 44.9
_NOE_completeness_stats.Constraint_unexpanded_count 2552
_NOE_completeness_stats.Constraint_count 2552
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2333
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 523
_NOE_completeness_stats.Constraint_surplus_count 111
_NOE_completeness_stats.Constraint_observed_count 1918
_NOE_completeness_stats.Constraint_expected_count 2242
_NOE_completeness_stats.Constraint_matched_count 1006
_NOE_completeness_stats.Constraint_unmatched_count 912
_NOE_completeness_stats.Constraint_exp_nonobs_count 1236
_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 617 724 360 49.7 0.5 .
medium-range 676 636 317 49.8 0.5 .
long-range 625 882 329 37.3 -1.0 >sigma
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 33 27 0 3 10 4 4 2 2 0 . 0 81.8 81.8
shell 2.00 2.50 269 176 0 15 73 45 23 11 6 0 . 0 65.4 67.2
shell 2.50 3.00 436 250 0 10 90 61 55 18 13 3 . 0 57.3 61.4
shell 3.00 3.50 586 253 0 0 39 102 59 31 18 4 . 0 43.2 53.3
shell 3.50 4.00 918 300 0 0 1 79 127 55 27 11 . 0 32.7 44.9
shell 4.00 4.50 1454 381 0 0 0 6 133 155 75 12 . 0 26.2 37.5
shell 4.50 5.00 1919 312 0 0 0 0 1 150 122 39 . 0 16.3 30.3
shell 5.00 5.50 2200 178 0 0 0 0 0 8 93 77 . 0 8.1 24.0
shell 5.50 6.00 2518 41 0 0 0 0 0 0 10 31 . 0 1.6 18.6
shell 6.00 6.50 2668 0 0 0 0 0 0 0 0 0 . 0 0.0 14.8
shell 6.50 7.00 3210 0 0 0 0 0 0 0 0 0 . 0 0.0 11.8
shell 7.00 7.50 3342 0 0 0 0 0 0 0 0 0 . 0 0.0 9.8
shell 7.50 8.00 3761 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 8.00 8.50 4020 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 8.50 9.00 4179 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
sums . . 31513 1918 0 28 213 297 402 430 366 177 . 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 GLY 3 0 2 0 0.0 -2.4 >sigma
1 2 SER 4 0 6 0 0.0 -2.4 >sigma
1 3 SER 4 0 14 0 0.0 -2.4 >sigma
1 4 ILE 6 52 62 31 50.0 0.4 .
1 5 SER 4 26 34 16 47.1 0.2 .
1 6 GLN 7 13 16 4 25.0 -1.0 >sigma
1 7 GLU 5 16 23 7 30.4 -0.7 .
1 8 GLN 7 47 60 27 45.0 0.1 .
1 9 MET 6 58 51 30 58.8 0.9 .
1 10 ASN 6 35 29 18 62.1 1.0 >sigma
1 11 GLU 5 25 24 12 50.0 0.4 .
1 12 PHE 7 49 64 25 39.1 -0.2 .
1 13 ARG 7 25 37 17 45.9 0.1 .
1 14 ALA 3 22 24 14 58.3 0.8 .
1 15 SER 4 36 18 11 61.1 1.0 .
1 16 PHE 7 34 51 13 25.5 -1.0 .
1 17 ASN 6 20 26 8 30.8 -0.7 .
1 18 HIS 6 17 18 8 44.4 0.1 .
1 19 PHE 7 31 34 15 44.1 0.0 .
1 20 ASP 4 25 24 12 50.0 0.4 .
1 21 ARG 7 19 23 5 21.7 -1.2 >sigma
1 22 ASP 4 11 9 3 33.3 -0.6 .
1 23 HIS 6 14 11 6 54.5 0.6 .
1 24 SER 4 8 7 6 85.7 2.3 >sigma
1 25 GLY 3 16 13 8 61.5 1.0 >sigma
1 26 THR 4 40 28 19 67.9 1.4 >sigma
1 27 LEU 7 75 78 34 43.6 0.0 .
1 28 GLY 3 28 21 14 66.7 1.3 >sigma
1 29 PRO 5 23 30 13 43.3 -0.0 .
1 30 GLU 5 10 21 6 28.6 -0.8 .
1 31 GLU 5 35 47 20 42.6 -0.0 .
1 32 PHE 7 59 81 29 35.8 -0.4 .
1 33 LYS 7 32 39 19 48.7 0.3 .
1 34 ALA 3 34 25 16 64.0 1.1 >sigma
1 35 CYS 4 30 29 15 51.7 0.5 .
1 36 LEU 7 70 63 36 57.1 0.8 .
1 37 ILE 6 29 33 14 42.4 -0.1 .
1 38 SER 4 14 16 7 43.8 0.0 .
1 39 LEU 7 35 35 21 60.0 0.9 .
1 40 GLY 3 13 17 4 23.5 -1.1 >sigma
1 41 TYR 6 39 58 25 43.1 -0.0 .
1 42 ASP 4 16 15 6 40.0 -0.2 .
1 43 ILE 6 63 58 36 62.1 1.0 >sigma
1 44 GLY 3 12 12 5 41.7 -0.1 .
1 45 ASN 6 3 6 1 16.7 -1.5 >sigma
1 46 ASP 4 10 16 7 43.8 0.0 .
1 47 PRO 5 8 12 6 50.0 0.4 .
1 48 GLN 7 10 17 9 52.9 0.5 .
1 49 GLY 3 19 26 11 42.3 -0.1 .
1 50 GLU 5 11 19 4 21.1 -1.2 >sigma
1 51 ALA 3 17 17 8 47.1 0.2 .
1 52 GLU 5 31 24 18 75.0 1.7 >sigma
1 53 PHE 7 53 63 31 49.2 0.3 .
1 54 ALA 3 14 19 6 31.6 -0.7 .
1 55 ARG 7 10 20 4 20.0 -1.3 >sigma
1 56 ILE 6 50 56 27 48.2 0.3 .
1 57 MET 6 45 49 29 59.2 0.9 .
1 58 SER 4 16 16 9 56.3 0.7 .
1 59 ILE 6 35 28 18 64.3 1.2 >sigma
1 60 VAL 5 39 49 26 53.1 0.5 .
1 61 ASP 4 27 18 12 66.7 1.3 >sigma
1 62 PRO 5 15 24 12 50.0 0.4 .
1 63 ASN 6 44 31 23 74.2 1.7 >sigma
1 64 ARG 7 18 11 9 81.8 2.1 >sigma
1 65 LEU 7 45 33 24 72.7 1.6 >sigma
1 66 GLY 3 20 14 10 71.4 1.5 >sigma
1 67 VAL 5 47 36 25 69.4 1.4 >sigma
1 68 VAL 5 54 55 26 47.3 0.2 .
1 69 THR 4 41 33 17 51.5 0.4 .
1 70 PHE 7 31 46 16 34.8 -0.5 .
1 71 GLN 7 30 31 11 35.5 -0.4 .
1 72 ALA 3 40 35 21 60.0 0.9 .
1 73 PHE 7 68 70 30 42.9 -0.0 .
1 74 ILE 6 45 61 27 44.3 0.0 .
1 75 ASP 4 21 19 11 57.9 0.8 .
1 76 PHE 7 43 55 24 43.6 0.0 .
1 77 MET 6 39 56 19 33.9 -0.5 .
1 78 SER 4 24 30 14 46.7 0.2 .
1 79 ARG 7 23 15 10 66.7 1.3 >sigma
1 80 GLU 5 16 30 10 33.3 -0.6 .
1 81 THR 4 13 23 7 30.4 -0.7 .
1 82 ALA 3 10 5 3 60.0 0.9 .
1 83 ASP 4 9 9 4 44.4 0.1 .
1 84 THR 4 16 21 11 52.4 0.5 .
1 85 ASP 4 9 10 4 40.0 -0.2 .
1 86 THR 4 14 27 8 29.6 -0.8 .
1 87 ALA 3 15 23 8 34.8 -0.5 .
1 88 ASP 4 10 14 8 57.1 0.8 .
1 89 GLN 7 19 31 11 35.5 -0.4 .
1 90 VAL 5 16 27 7 25.9 -1.0 .
1 91 MET 6 9 28 7 25.0 -1.0 >sigma
1 92 ALA 3 10 15 3 20.0 -1.3 >sigma
1 93 SER 4 11 14 5 35.7 -0.4 .
1 94 PHE 7 9 44 4 9.1 -1.9 >sigma
1 95 LYS 7 16 37 7 18.9 -1.4 >sigma
1 96 ILE 6 28 23 13 56.5 0.7 .
1 97 LEU 7 30 49 20 40.8 -0.1 .
1 98 ALA 3 29 32 17 53.1 0.5 .
1 99 GLY 3 4 12 3 25.0 -1.0 >sigma
1 100 ASP 4 8 8 4 50.0 0.4 .
1 101 LYS 7 29 40 16 40.0 -0.2 .
1 102 ASN 6 15 16 6 37.5 -0.3 .
1 103 TYR 6 51 42 17 40.5 -0.2 .
1 104 ILE 6 58 79 32 40.5 -0.2 .
1 105 THR 4 44 34 21 61.8 1.0 >sigma
1 106 MET 6 42 49 31 63.3 1.1 >sigma
1 107 ASP 4 15 19 11 57.9 0.8 .
1 108 GLU 5 26 40 20 50.0 0.4 .
1 109 LEU 7 25 62 18 29.0 -0.8 .
1 110 ARG 7 22 30 16 53.3 0.5 .
1 111 ARG 7 15 19 8 42.1 -0.1 .
1 112 GLU 5 30 28 18 64.3 1.2 >sigma
1 113 LEU 7 45 41 20 48.8 0.3 .
1 114 PRO 5 0 21 0 0.0 -2.4 >sigma
1 115 PRO 5 25 52 17 32.7 -0.6 .
1 116 ASP 4 11 19 7 36.8 -0.4 .
1 117 GLN 7 56 54 25 46.3 0.2 .
1 118 ALA 3 38 36 20 55.6 0.7 .
1 119 GLU 5 23 24 12 50.0 0.4 .
1 120 TYR 6 33 32 14 43.8 0.0 .
1 121 CYS 4 30 24 13 54.2 0.6 .
1 122 ILE 6 45 58 26 44.8 0.1 .
1 123 ALA 3 24 23 11 47.8 0.2 .
1 124 ARG 7 36 51 17 33.3 -0.6 .
1 125 MET 6 39 54 20 37.0 -0.4 .
1 126 ALA 3 33 27 16 59.3 0.9 .
1 127 PRO 5 21 10 8 80.0 2.0 >sigma
1 128 TYR 6 31 30 17 56.7 0.7 .
1 129 THR 4 10 14 5 35.7 -0.4 .
1 130 GLY 3 4 11 1 9.1 -1.9 >sigma
1 131 PRO 5 9 9 5 55.6 0.7 .
1 132 ASP 4 7 11 6 54.5 0.6 .
1 133 SER 4 19 19 12 63.2 1.1 >sigma
1 134 VAL 5 28 18 13 72.2 1.6 >sigma
1 135 PRO 5 9 10 4 40.0 -0.2 .
1 136 GLY 3 10 17 8 47.1 0.2 .
1 137 ALA 3 33 32 20 62.5 1.1 >sigma
1 138 LEU 7 59 58 31 53.4 0.6 .
1 139 ASP 4 30 29 17 58.6 0.8 .
1 140 TYR 6 42 60 21 35.0 -0.5 .
1 141 MET 6 15 23 7 30.4 -0.7 .
1 142 SER 4 9 13 2 15.4 -1.6 >sigma
1 143 PHE 7 27 35 15 42.9 -0.0 .
1 144 SER 4 10 15 6 40.0 -0.2 .
1 145 THR 4 3 9 1 11.1 -1.8 >sigma
1 146 ALA 3 9 11 3 27.3 -0.9 .
1 147 LEU 7 20 32 10 31.3 -0.7 .
1 148 TYR 6 15 31 12 38.7 -0.3 .
1 149 GLY 3 3 8 2 25.0 -1.0 >sigma
1 150 GLU 5 0 8 0 0.0 -2.4 >sigma
1 151 SER 4 0 8 0 0.0 -2.4 >sigma
1 152 ASP 4 0 7 0 0.0 -2.4 >sigma
1 153 LEU 7 0 4 0 0.0 -2.4 >sigma
stop_
save_