Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572290 | 2mj7 RC | 19709 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mj7
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 141
_NOE_completeness_stats.Total_atom_count 2234
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 786
_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 46.7
_NOE_completeness_stats.Constraint_unexpanded_count 1726
_NOE_completeness_stats.Constraint_count 1726
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1946
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 145
_NOE_completeness_stats.Constraint_intraresidue_count 321
_NOE_completeness_stats.Constraint_surplus_count 111
_NOE_completeness_stats.Constraint_observed_count 1149
_NOE_completeness_stats.Constraint_expected_count 1841
_NOE_completeness_stats.Constraint_matched_count 859
_NOE_completeness_stats.Constraint_unmatched_count 290
_NOE_completeness_stats.Constraint_exp_nonobs_count 982
_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 398 531 297 55.9 0.9 .
medium-range 248 374 177 47.3 -0.1 .
long-range 503 936 385 41.1 -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 17 10 0 0 1 1 6 2 0 0 . 0 58.8 58.8
shell 2.00 2.50 209 131 0 0 9 57 45 18 2 0 . 0 62.7 62.4
shell 2.50 3.00 373 249 0 0 2 42 106 69 26 4 . 0 66.8 65.1
shell 3.00 3.50 445 210 0 0 0 7 54 98 41 10 . 0 47.2 57.5
shell 3.50 4.00 797 259 0 0 0 3 36 112 89 19 . 0 32.5 46.7
shell 4.00 4.50 1283 186 0 0 0 0 9 45 90 42 . 0 14.5 33.5
shell 4.50 5.00 1700 74 0 0 0 0 0 11 40 23 . 0 4.4 23.2
shell 5.00 5.50 2169 29 0 0 0 0 0 3 13 13 . 0 1.3 16.4
shell 5.50 6.00 2455 1 0 0 0 0 0 0 1 0 . 0 0.0 12.2
shell 6.00 6.50 2734 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
shell 6.50 7.00 3204 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.00 7.50 3418 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.50 8.00 3642 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 8.00 8.50 4030 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.50 9.00 4135 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 30611 1149 0 0 12 110 256 358 302 111 . 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 MET 6 0 4 0 0.0 -2.1 >sigma
1 2 GLY 3 0 7 0 0.0 -2.1 >sigma
1 3 HIS 6 0 5 0 0.0 -2.1 >sigma
1 4 HIS 6 0 5 0 0.0 -2.1 >sigma
1 5 HIS 6 0 5 0 0.0 -2.1 >sigma
1 6 HIS 6 0 5 0 0.0 -2.1 >sigma
1 7 HIS 6 0 5 0 0.0 -2.1 >sigma
1 8 HIS 6 0 4 0 0.0 -2.1 >sigma
1 9 SER 4 0 3 0 0.0 -2.1 >sigma
1 10 HIS 6 0 3 0 0.0 -2.1 >sigma
1 11 MET 6 0 4 0 0.0 -2.1 >sigma
1 12 GLN 7 0 6 0 0.0 -2.1 >sigma
1 13 GLU 5 3 8 3 37.5 -0.4 .
1 14 LEU 7 9 10 8 80.0 1.7 >sigma
1 15 PRO 5 7 9 6 66.7 1.0 >sigma
1 16 ASP 4 3 6 3 50.0 0.2 .
1 17 SER 4 2 6 2 33.3 -0.5 .
1 18 GLY 3 1 6 1 16.7 -1.3 >sigma
1 19 ALA 3 3 5 3 60.0 0.7 .
1 20 LEU 7 17 48 16 33.3 -0.5 .
1 21 MET 6 6 18 5 27.8 -0.8 .
1 22 LEU 7 19 49 19 38.8 -0.3 .
1 23 VAL 5 24 30 19 63.3 0.9 .
1 24 PRO 5 9 10 8 80.0 1.7 >sigma
1 25 ASN 6 9 13 5 38.5 -0.3 .
1 26 ARG 7 6 7 4 57.1 0.6 .
1 27 GLN 7 10 8 5 62.5 0.8 .
1 28 LEU 7 30 48 24 50.0 0.2 .
1 29 THR 4 18 13 10 76.9 1.5 >sigma
1 30 ALA 3 18 14 12 85.7 1.9 >sigma
1 31 ASP 4 14 12 8 66.7 1.0 >sigma
1 32 TYR 6 29 33 22 66.7 1.0 >sigma
1 33 PHE 7 44 67 32 47.8 0.1 .
1 34 GLU 5 23 24 17 70.8 1.2 >sigma
1 35 LYS 7 18 19 13 68.4 1.1 >sigma
1 36 THR 4 14 29 11 37.9 -0.3 .
1 37 TRP 10 39 68 32 47.1 0.1 .
1 38 LEU 7 19 25 14 56.0 0.5 .
1 39 SER 4 8 13 6 46.2 0.1 .
1 40 LEU 7 22 43 19 44.2 -0.0 .
1 41 LYS 7 11 11 7 63.6 0.9 .
1 42 VAL 5 30 31 20 64.5 0.9 .
1 43 ALA 3 9 22 6 27.3 -0.8 .
1 44 HIS 6 26 39 18 46.2 0.1 .
1 45 GLN 7 17 22 12 54.5 0.5 .
1 46 GLN 7 17 27 12 44.4 -0.0 .
1 47 VAL 5 20 23 16 69.6 1.2 >sigma
1 48 LEU 7 22 33 12 36.4 -0.4 .
1 49 PRO 5 11 9 5 55.6 0.5 .
1 50 TRP 10 28 51 20 39.2 -0.3 .
1 51 ARG 7 6 6 3 50.0 0.2 .
1 52 GLY 3 5 5 2 40.0 -0.2 .
1 53 GLU 5 4 4 2 50.0 0.2 .
1 54 PHE 7 11 37 9 24.3 -1.0 .
1 55 HIS 6 9 19 6 31.6 -0.6 .
1 56 PRO 5 15 35 14 40.0 -0.2 .
1 57 ASP 4 11 17 9 52.9 0.4 .
1 58 THR 4 18 27 15 55.6 0.5 .
1 59 LEU 7 28 68 23 33.8 -0.5 .
1 60 GLN 7 20 34 18 52.9 0.4 .
1 61 MET 6 17 22 12 54.5 0.5 .
1 62 ALA 3 18 25 10 40.0 -0.2 .
1 63 LEU 7 33 67 22 32.8 -0.6 .
1 64 GLN 7 17 15 11 73.3 1.3 >sigma
1 65 VAL 5 17 22 12 54.5 0.5 .
1 66 VAL 5 21 34 14 41.2 -0.2 .
1 67 ASN 6 6 16 5 31.3 -0.6 .
1 68 ILE 6 31 55 23 41.8 -0.1 .
1 69 GLN 7 19 20 14 70.0 1.2 >sigma
1 70 THR 4 20 23 14 60.9 0.8 .
1 71 ILE 6 43 51 34 66.7 1.0 >sigma
1 72 ALA 3 16 24 14 58.3 0.6 .
1 73 MET 6 32 34 22 64.7 0.9 .
1 74 SER 4 15 18 12 66.7 1.0 >sigma
1 75 ARG 7 12 12 9 75.0 1.4 >sigma
1 76 ALA 3 10 13 8 61.5 0.8 .
1 77 GLY 3 2 6 2 33.3 -0.5 .
1 78 SER 4 10 13 7 53.8 0.4 .
1 79 ARG 7 10 27 8 29.6 -0.7 .
1 80 PRO 5 7 25 7 28.0 -0.8 .
1 81 TRP 10 43 65 36 55.4 0.5 .
1 82 LYS 7 19 33 17 51.5 0.3 .
1 83 ALA 3 28 33 22 66.7 1.0 >sigma
1 84 TYR 6 28 40 22 55.0 0.5 .
1 85 LEU 7 23 60 20 33.3 -0.5 .
1 86 SER 4 28 33 23 69.7 1.2 >sigma
1 87 ALA 3 20 27 15 55.6 0.5 .
1 88 GLN 7 17 26 9 34.6 -0.5 .
1 89 ASP 4 16 30 13 43.3 -0.1 .
1 90 ASP 4 11 23 10 43.5 -0.1 .
1 91 THR 4 3 10 2 20.0 -1.2 >sigma
1 92 GLY 3 4 9 2 22.2 -1.1 >sigma
1 93 CYS 4 6 17 4 23.5 -1.0 >sigma
1 94 LEU 7 37 45 18 40.0 -0.2 .
1 95 PHE 7 28 60 17 28.3 -0.8 .
1 96 LEU 7 46 56 28 50.0 0.2 .
1 97 THR 4 30 40 23 57.5 0.6 .
1 98 GLU 5 21 33 16 48.5 0.2 .
1 99 LEU 7 28 59 24 40.7 -0.2 .
1 100 LEU 7 35 41 25 61.0 0.8 .
1 101 LEU 7 29 55 23 41.8 -0.1 .
1 102 GLU 5 8 25 6 24.0 -1.0 .
1 103 PRO 5 9 29 8 27.6 -0.8 .
1 104 GLY 3 1 8 1 12.5 -1.5 >sigma
1 105 ASN 6 4 12 2 16.7 -1.3 >sigma
1 106 SER 4 3 7 1 14.3 -1.5 >sigma
1 107 GLU 5 10 26 8 30.8 -0.7 .
1 108 MET 6 45 58 35 60.3 0.7 .
1 109 GLN 7 26 27 20 74.1 1.4 >sigma
1 110 ILE 6 34 48 21 43.8 -0.1 .
1 111 SER 4 21 26 20 76.9 1.5 >sigma
1 112 VAL 5 36 48 27 56.3 0.5 .
1 113 LYS 7 17 58 11 19.0 -1.2 >sigma
1 114 GLN 7 19 49 17 34.7 -0.5 .
1 115 ASN 6 20 31 16 51.6 0.3 .
1 116 GLU 5 10 15 6 40.0 -0.2 .
1 117 ALA 3 11 14 6 42.9 -0.1 .
1 118 ARG 7 13 26 11 42.3 -0.1 .
1 119 THR 4 10 13 8 61.5 0.8 .
1 120 GLU 5 15 19 13 68.4 1.1 >sigma
1 121 THR 4 17 42 17 40.5 -0.2 .
1 122 LEU 7 34 53 25 47.2 0.1 .
1 123 ASN 6 19 19 16 84.2 1.9 >sigma
1 124 SER 4 12 21 10 47.6 0.1 .
1 125 PHE 7 35 61 34 55.7 0.5 .
1 126 ILE 6 36 51 29 56.9 0.6 .
1 127 SER 4 12 15 9 60.0 0.7 .
1 128 VAL 5 21 28 12 42.9 -0.1 .
1 129 LEU 7 27 53 20 37.7 -0.3 .
1 130 GLU 5 25 22 17 77.3 1.5 >sigma
1 131 THR 4 16 16 11 68.8 1.1 >sigma
1 132 VAL 5 34 46 23 50.0 0.2 .
1 133 ILE 6 29 57 21 36.8 -0.4 .
1 134 GLY 3 6 14 5 35.7 -0.4 .
1 135 THR 4 10 15 7 46.7 0.1 .
1 136 ILE 6 22 50 16 32.0 -0.6 .
1 137 GLU 5 10 20 7 35.0 -0.5 .
1 138 GLU 5 7 8 6 75.0 1.4 >sigma
1 139 ILE 6 8 6 5 83.3 1.8 >sigma
1 140 LYS 7 6 7 4 57.1 0.6 .
1 141 SER 4 2 5 2 40.0 -0.2 .
stop_
save_