Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430294 | 2jnu RC | 15128 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jnu
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 2203
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 781
_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 52.7
_NOE_completeness_stats.Constraint_unexpanded_count 1955
_NOE_completeness_stats.Constraint_count 2017
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1902
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 67
_NOE_completeness_stats.Constraint_intraresidue_count 1
_NOE_completeness_stats.Constraint_surplus_count 45
_NOE_completeness_stats.Constraint_observed_count 1904
_NOE_completeness_stats.Constraint_expected_count 1867
_NOE_completeness_stats.Constraint_matched_count 983
_NOE_completeness_stats.Constraint_unmatched_count 921
_NOE_completeness_stats.Constraint_exp_nonobs_count 884
_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 587 658 401 60.9 1.0 >sigma
medium-range 609 498 236 47.4 -0.6 .
long-range 708 711 346 48.7 -0.4 .
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 11 9 0 0 4 0 3 0 0 0 . 2 81.8 81.8
shell 2.00 2.50 135 95 0 0 25 0 46 0 3 0 . 21 70.4 71.2
shell 2.50 3.00 377 278 0 1 63 3 120 0 11 0 . 80 73.7 73.0
shell 3.00 3.50 494 258 0 0 4 0 89 2 15 0 . 148 52.2 62.9
shell 3.50 4.00 850 343 0 0 0 0 55 0 21 0 . 267 40.4 52.7
shell 4.00 4.50 1243 308 0 0 0 0 9 1 38 0 . 260 24.8 41.5
shell 4.50 5.00 1740 253 0 0 0 0 2 0 8 1 . 242 14.5 31.8
shell 5.00 5.50 2295 158 0 0 0 0 1 0 5 0 . 152 6.9 23.8
shell 5.50 6.00 2668 105 0 0 0 0 0 0 0 0 . 105 3.9 18.4
shell 6.00 6.50 2925 50 0 0 0 0 0 0 0 0 . 50 1.7 14.6
shell 6.50 7.00 3108 23 0 0 0 0 1 0 0 0 . 22 0.7 11.9
shell 7.00 7.50 3363 7 0 0 0 0 0 0 0 0 . 7 0.2 9.8
shell 7.50 8.00 3769 4 0 0 0 0 0 0 0 0 . 4 0.1 8.2
shell 8.00 8.50 4046 3 0 0 0 0 1 0 0 0 . 2 0.1 7.0
shell 8.50 9.00 4330 2 0 0 0 0 0 0 0 0 . 2 0.0 6.0
sums . . 31354 1896 0 1 96 3 327 3 101 1 . 1,364 . .
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 0 3 0 0.0 -3.1 >sigma
1 2 MET 6 2 8 2 25.0 -1.6 >sigma
1 3 THR 4 3 9 2 22.2 -1.8 >sigma
1 4 GLU 5 2 9 2 22.2 -1.8 >sigma
1 5 GLU 5 4 10 3 30.0 -1.3 >sigma
1 6 GLN 7 2 10 2 20.0 -1.9 >sigma
1 7 PRO 5 2 12 1 8.3 -2.6 >sigma
1 8 VAL 5 44 32 17 53.1 0.0 .
1 9 ALA 3 19 23 13 56.5 0.2 .
1 10 SER 4 13 19 4 21.1 -1.9 >sigma
1 11 TRP 10 80 73 36 49.3 -0.2 .
1 12 ALA 3 26 23 14 60.9 0.5 .
1 13 LEU 7 17 18 7 38.9 -0.8 .
1 14 SER 4 15 15 6 40.0 -0.7 .
1 15 PHE 7 71 65 36 55.4 0.2 .
1 16 GLU 5 29 27 14 51.9 -0.0 .
1 17 ARG 7 11 29 8 27.6 -1.5 >sigma
1 18 LEU 7 66 72 36 50.0 -0.1 .
1 19 LEU 7 75 65 36 55.4 0.2 .
1 20 GLN 7 21 19 8 42.1 -0.6 .
1 21 ASP 4 25 18 10 55.6 0.2 .
1 22 PRO 5 11 13 6 46.2 -0.4 .
1 23 LEU 7 33 26 14 53.8 0.1 .
1 24 GLY 3 18 26 11 42.3 -0.6 .
1 25 LEU 7 59 49 21 42.9 -0.6 .
1 26 ALA 3 26 18 15 83.3 1.8 >sigma
1 27 TYR 6 40 35 22 62.9 0.6 .
1 28 PHE 7 64 68 36 52.9 0.0 .
1 29 THR 4 37 26 13 50.0 -0.1 .
1 30 GLU 5 20 21 10 47.6 -0.3 .
1 31 PHE 7 38 28 14 50.0 -0.1 .
1 32 LEU 7 60 49 21 42.9 -0.6 .
1 33 LYS 7 12 20 6 30.0 -1.3 >sigma
1 34 LYS 7 9 17 6 35.3 -1.0 >sigma
1 35 GLU 5 15 12 6 50.0 -0.1 .
1 36 PHE 7 18 11 5 45.5 -0.4 .
1 37 SER 4 26 13 9 69.2 1.0 .
1 38 ALA 3 26 28 14 50.0 -0.1 .
1 39 GLU 5 26 26 14 53.8 0.1 .
1 40 ASN 6 29 35 21 60.0 0.5 .
1 41 VAL 5 48 53 26 49.1 -0.2 .
1 42 THR 4 26 27 15 55.6 0.2 .
1 43 PHE 7 55 70 33 47.1 -0.3 .
1 44 TRP 10 73 68 33 48.5 -0.2 .
1 45 LYS 7 35 38 19 50.0 -0.1 .
1 46 ALA 3 30 24 17 70.8 1.1 >sigma
1 47 CYS 4 20 24 13 54.2 0.1 .
1 48 GLU 5 20 19 9 47.4 -0.3 .
1 49 ARG 7 11 18 7 38.9 -0.8 .
1 50 PHE 7 51 56 38 67.9 0.9 .
1 51 GLN 7 9 19 9 47.4 -0.3 .
1 52 GLN 7 12 16 8 50.0 -0.1 .
1 53 ILE 6 40 49 28 57.1 0.3 .
1 54 PRO 5 8 12 5 41.7 -0.6 .
1 55 ALA 3 16 24 11 45.8 -0.4 .
1 56 SER 4 11 9 6 66.7 0.8 .
1 57 ASP 4 26 17 13 76.5 1.4 >sigma
1 58 THR 4 18 20 11 55.0 0.2 .
1 59 GLN 7 10 13 6 46.2 -0.4 .
1 60 GLN 7 16 30 12 40.0 -0.7 .
1 61 LEU 7 56 68 39 57.4 0.3 .
1 62 ALA 3 21 26 9 34.6 -1.1 >sigma
1 63 GLN 7 9 16 5 31.3 -1.3 >sigma
1 64 GLU 5 25 28 18 64.3 0.7 .
1 65 ALA 3 38 32 18 56.3 0.2 .
1 66 ARG 7 16 24 10 41.7 -0.6 .
1 67 ASN 6 15 16 9 56.3 0.2 .
1 68 ILE 6 66 54 39 72.2 1.2 >sigma
1 69 TYR 6 89 50 42 84.0 1.9 >sigma
1 70 GLN 7 29 22 14 63.6 0.7 .
1 71 GLU 5 30 24 14 58.3 0.4 .
1 72 PHE 7 88 64 50 78.1 1.5 >sigma
1 73 LEU 7 78 55 33 60.0 0.5 .
1 74 SER 4 32 18 13 72.2 1.2 >sigma
1 75 SER 4 10 7 5 71.4 1.1 >sigma
1 76 GLN 7 11 8 7 87.5 2.1 >sigma
1 77 ALA 3 31 21 16 76.2 1.4 >sigma
1 78 LEU 7 14 15 10 66.7 0.8 .
1 79 SER 4 27 17 11 64.7 0.7 .
1 80 PRO 5 13 13 8 61.5 0.5 .
1 81 VAL 5 53 47 34 72.3 1.2 >sigma
1 82 ASN 6 16 9 7 77.8 1.5 >sigma
1 83 ILE 6 41 50 27 54.0 0.1 .
1 84 ASP 4 15 14 11 78.6 1.6 >sigma
1 85 ARG 7 24 25 13 52.0 -0.0 .
1 86 GLN 7 11 12 8 66.7 0.8 .
1 87 ALA 3 11 12 10 83.3 1.8 >sigma
1 88 TRP 10 71 55 24 43.6 -0.5 .
1 89 LEU 7 33 22 10 45.5 -0.4 .
1 90 GLY 3 19 14 7 50.0 -0.1 .
1 91 GLU 5 22 12 8 66.7 0.8 .
1 92 GLU 5 13 15 5 33.3 -1.1 >sigma
1 93 VAL 5 42 45 19 42.2 -0.6 .
1 94 LEU 7 43 36 23 63.9 0.7 .
1 95 ALA 3 14 12 7 58.3 0.4 .
1 96 GLU 5 10 9 8 88.9 2.2 >sigma
1 97 PRO 5 19 34 8 23.5 -1.7 >sigma
1 98 ARG 7 25 27 10 37.0 -0.9 .
1 99 PRO 5 17 29 12 41.4 -0.7 .
1 100 ASP 4 16 10 5 50.0 -0.1 .
1 101 MET 6 17 28 10 35.7 -1.0 .
1 102 PHE 7 72 47 29 61.7 0.6 .
1 103 ARG 7 22 14 10 71.4 1.1 >sigma
1 104 ALA 3 16 17 9 52.9 0.0 .
1 105 GLN 7 22 43 16 37.2 -0.9 .
1 106 GLN 7 22 32 11 34.4 -1.1 >sigma
1 107 LEU 7 25 28 13 46.4 -0.4 .
1 108 GLN 7 15 28 10 35.7 -1.0 .
1 109 ILE 6 53 65 31 47.7 -0.3 .
1 110 PHE 7 55 58 29 50.0 -0.1 .
1 111 ASN 6 27 25 15 60.0 0.5 .
1 112 LEU 7 23 22 8 36.4 -1.0 .
1 113 MET 6 33 42 15 35.7 -1.0 .
1 114 LYS 7 43 38 24 63.2 0.6 .
1 115 PHE 7 14 12 8 66.7 0.8 .
1 116 ASP 4 15 15 11 73.3 1.2 >sigma
1 117 SER 4 22 26 11 42.3 -0.6 .
1 118 TYR 6 52 58 23 39.7 -0.8 .
1 119 ALA 3 29 24 17 70.8 1.1 >sigma
1 120 ARG 7 13 18 7 38.9 -0.8 .
1 121 PHE 7 41 62 22 35.5 -1.0 >sigma
1 122 VAL 5 46 43 30 69.8 1.0 >sigma
1 123 LYS 7 19 20 11 55.0 0.2 .
1 124 SER 4 16 14 6 42.9 -0.6 .
1 125 PRO 5 5 11 3 27.3 -1.5 >sigma
1 126 LEU 7 26 29 13 44.8 -0.5 .
1 127 TYR 6 62 39 29 74.4 1.3 >sigma
1 128 ARG 7 21 19 13 68.4 1.0 .
1 129 GLU 5 12 16 7 43.8 -0.5 .
1 130 CYS 4 33 18 11 61.1 0.5 .
1 131 LEU 7 45 32 24 75.0 1.3 >sigma
1 132 LEU 7 18 10 7 70.0 1.0 >sigma
1 133 ALA 3 11 7 5 71.4 1.1 >sigma
1 134 GLU 5 5 8 3 37.5 -0.9 .
1 135 ALA 3 7 9 5 55.6 0.2 .
1 136 GLU 5 9 4 4 100.0 2.8 >sigma
stop_
save_