Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616218 | 2nbp RC | 25987 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2nbp
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 127
_NOE_completeness_stats.Total_atom_count 1912
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 653
_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 52.9
_NOE_completeness_stats.Constraint_unexpanded_count 2283
_NOE_completeness_stats.Constraint_count 2283
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1688
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 72
_NOE_completeness_stats.Constraint_intraresidue_count 466
_NOE_completeness_stats.Constraint_surplus_count 102
_NOE_completeness_stats.Constraint_observed_count 1643
_NOE_completeness_stats.Constraint_expected_count 1614
_NOE_completeness_stats.Constraint_matched_count 854
_NOE_completeness_stats.Constraint_unmatched_count 789
_NOE_completeness_stats.Constraint_exp_nonobs_count 760
_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 620 532 327 61.5 1.0 .
medium-range 241 246 113 45.9 -0.7 .
long-range 782 836 414 49.5 -0.3 .
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 23 1 6 8 7 1 0 0 0 . 0 69.7 69.7
shell 2.00 2.50 243 175 0 29 87 32 15 11 1 0 . 0 72.0 71.7
shell 2.50 3.00 264 168 0 10 34 67 42 13 0 2 . 0 63.6 67.8
shell 3.00 3.50 403 199 0 0 27 76 60 32 4 0 . 0 49.4 59.9
shell 3.50 4.00 671 289 0 0 0 85 135 56 13 0 . 0 43.1 52.9
shell 4.00 4.50 1068 325 0 0 0 6 118 163 32 6 . 0 30.4 44.0
shell 4.50 5.00 1436 289 0 0 0 0 7 157 103 22 . 0 20.1 35.6
shell 5.00 5.50 1621 154 0 0 0 0 1 6 89 58 . 0 9.5 28.3
shell 5.50 6.00 1816 21 0 0 0 0 0 0 3 18 . 0 1.2 21.7
shell 6.00 6.50 2127 0 0 0 0 0 0 0 0 0 . 0 0.0 17.0
shell 6.50 7.00 2465 0 0 0 0 0 0 0 0 0 . 0 0.0 13.5
shell 7.00 7.50 2674 0 0 0 0 0 0 0 0 0 . 0 0.0 11.1
shell 7.50 8.00 2792 0 0 0 0 0 0 0 0 0 . 0 0.0 9.3
shell 8.00 8.50 3138 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
shell 8.50 9.00 3435 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
sums . . 24186 1643 1 45 156 273 379 438 245 106 . 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 3 3 2 66.7 0.6 .
1 2 PRO 5 11 9 8 88.9 1.6 >sigma
1 3 THR 4 11 11 9 81.8 1.3 >sigma
1 4 GLY 3 5 7 5 71.4 0.8 .
1 5 THR 4 6 7 5 71.4 0.8 .
1 6 GLY 3 8 6 4 66.7 0.6 .
1 7 GLU 5 10 7 5 71.4 0.8 .
1 8 SER 4 7 7 5 71.4 0.8 .
1 9 LYS 7 1 7 1 14.3 -1.6 >sigma
1 10 CYS 4 2 14 1 7.1 -1.9 >sigma
1 11 PRO 5 2 16 1 6.3 -2.0 >sigma
1 12 LEU 7 14 27 6 22.2 -1.3 >sigma
1 13 MET 6 33 38 20 52.6 0.0 .
1 14 VAL 5 11 43 8 18.6 -1.4 >sigma
1 15 LYS 7 35 49 24 49.0 -0.1 .
1 16 VAL 5 34 49 15 30.6 -0.9 .
1 17 LEU 7 59 45 32 71.1 0.8 .
1 18 ASP 4 43 32 23 71.9 0.9 .
1 19 ALA 3 35 29 18 62.1 0.4 .
1 20 VAL 5 45 36 25 69.4 0.7 .
1 21 ARG 7 47 39 23 59.0 0.3 .
1 22 GLY 3 25 14 10 71.4 0.8 .
1 23 SER 4 29 17 15 88.2 1.6 >sigma
1 24 PRO 5 36 30 21 70.0 0.8 .
1 25 ALA 3 33 27 17 63.0 0.5 .
1 26 ILE 6 44 30 19 63.3 0.5 .
1 27 ASN 6 42 23 16 69.6 0.8 .
1 28 VAL 5 53 54 27 50.0 -0.1 .
1 29 ALA 3 31 22 13 59.1 0.3 .
1 30 VAL 5 34 49 17 34.7 -0.8 .
1 31 HIS 6 43 31 20 64.5 0.5 .
1 32 VAL 5 68 49 33 67.3 0.7 .
1 33 PHE 7 82 52 40 76.9 1.1 >sigma
1 34 ARG 7 47 38 22 57.9 0.3 .
1 35 LYS 7 68 50 33 66.0 0.6 .
1 36 ALA 3 42 22 17 77.3 1.1 >sigma
1 37 ALA 3 20 7 6 85.7 1.5 >sigma
1 38 ASP 4 30 12 11 91.7 1.7 >sigma
1 39 ASP 4 31 13 11 84.6 1.4 >sigma
1 40 THR 4 32 15 13 86.7 1.5 >sigma
1 41 TRP 10 78 66 43 65.2 0.6 .
1 42 GLU 5 39 19 15 78.9 1.2 >sigma
1 43 PRO 5 30 14 13 92.9 1.8 >sigma
1 44 PHE 7 48 51 24 47.1 -0.2 .
1 45 ALA 3 34 29 17 58.6 0.3 .
1 46 SER 4 37 19 16 84.2 1.4 >sigma
1 47 GLY 3 35 17 14 82.4 1.3 >sigma
1 48 LYS 7 47 32 24 75.0 1.0 .
1 49 THR 4 41 43 28 65.1 0.6 .
1 50 SER 4 14 21 10 47.6 -0.2 .
1 51 GLU 5 30 21 17 81.0 1.2 >sigma
1 52 SER 4 21 21 11 52.4 0.0 .
1 53 GLY 3 23 30 15 50.0 -0.1 .
1 54 GLU 5 22 29 11 37.9 -0.6 .
1 55 LEU 7 24 54 17 31.5 -0.9 .
1 56 HIS 6 7 18 5 27.8 -1.1 >sigma
1 57 GLY 3 1 8 0 0.0 -2.3 >sigma
1 58 LEU 7 32 43 17 39.5 -0.5 .
1 59 THR 4 15 23 7 30.4 -0.9 .
1 60 THR 4 28 16 10 62.5 0.4 .
1 61 GLU 5 14 14 8 57.1 0.2 .
1 62 GLU 5 13 14 8 57.1 0.2 .
1 63 GLU 5 22 23 11 47.8 -0.2 .
1 64 PHE 7 21 34 10 29.4 -1.0 .
1 65 VAL 5 17 18 11 61.1 0.4 .
1 66 GLU 5 13 12 9 75.0 1.0 .
1 67 GLY 3 22 15 12 80.0 1.2 >sigma
1 68 ILE 6 52 49 29 59.2 0.3 .
1 69 TYR 6 47 47 23 48.9 -0.1 .
1 70 LYS 7 59 54 30 55.6 0.1 .
1 71 VAL 5 40 45 22 48.9 -0.1 .
1 72 GLU 5 40 32 21 65.6 0.6 .
1 73 ILE 6 43 57 22 38.6 -0.6 .
1 74 ASP 4 31 24 15 62.5 0.4 .
1 75 THR 4 35 36 19 52.8 0.0 .
1 76 LYS 7 26 23 12 52.2 0.0 .
1 77 SER 4 20 26 12 46.2 -0.3 .
1 78 TYR 6 23 38 12 31.6 -0.9 .
1 79 TRP 10 77 66 40 60.6 0.4 .
1 80 LYS 7 27 24 14 58.3 0.3 .
1 81 ALA 3 28 26 16 61.5 0.4 .
1 82 LEU 7 33 46 22 47.8 -0.2 .
1 83 GLY 3 20 14 9 64.3 0.5 .
1 84 ILE 6 49 48 28 58.3 0.3 .
1 85 SER 4 13 12 6 50.0 -0.1 .
1 86 PRO 5 0 8 0 0.0 -2.3 >sigma
1 87 MET 6 9 21 7 33.3 -0.8 .
1 88 HIS 6 4 9 3 33.3 -0.8 .
1 89 GLU 5 0 9 0 0.0 -2.3 >sigma
1 90 HIS 6 29 22 14 63.6 0.5 .
1 91 ALA 3 22 21 10 47.6 -0.2 .
1 92 GLU 5 28 25 15 60.0 0.3 .
1 93 VAL 5 31 33 21 63.6 0.5 .
1 94 VAL 5 38 34 21 61.8 0.4 .
1 95 PHE 7 47 46 28 60.9 0.4 .
1 96 THR 4 20 17 9 52.9 0.0 .
1 97 ALA 3 17 17 10 58.8 0.3 .
1 98 ASN 6 0 6 0 0.0 -2.3 >sigma
1 99 ASP 4 1 8 1 12.5 -1.7 >sigma
1 100 SER 4 5 8 3 37.5 -0.6 .
1 101 GLY 3 7 6 4 66.7 0.6 .
1 102 PRO 5 3 6 2 33.3 -0.8 .
1 103 ARG 7 0 8 0 0.0 -2.3 >sigma
1 104 ARG 7 0 9 0 0.0 -2.3 >sigma
1 105 TYR 6 6 17 1 5.9 -2.0 >sigma
1 106 THR 4 22 27 15 55.6 0.1 .
1 107 ILE 6 39 45 21 46.7 -0.2 .
1 108 ALA 3 19 22 12 54.5 0.1 .
1 109 ALA 3 25 25 10 40.0 -0.5 .
1 110 MET 6 48 37 29 78.4 1.1 >sigma
1 111 LEU 7 52 48 23 47.9 -0.2 .
1 112 SER 4 27 25 14 56.0 0.2 .
1 113 PRO 5 8 35 5 14.3 -1.6 >sigma
1 114 TYR 6 25 28 13 46.4 -0.2 .
1 115 SER 4 11 15 6 40.0 -0.5 .
1 116 TYR 6 5 9 4 44.4 -0.3 .
1 117 SER 4 0 8 0 0.0 -2.3 >sigma
1 118 THR 4 15 16 10 62.5 0.4 .
1 119 MET 6 24 29 9 31.0 -0.9 .
1 120 ALA 3 18 16 7 43.8 -0.4 .
1 121 VAL 5 18 29 9 31.0 -0.9 .
1 122 VAL 5 9 23 5 21.7 -1.3 >sigma
1 123 THR 4 2 9 1 11.1 -1.8 >sigma
1 124 ASN 6 8 6 3 50.0 -0.1 .
1 125 PRO 5 13 8 7 87.5 1.5 >sigma
1 126 LYS 7 15 15 10 66.7 0.6 .
1 127 GLU 5 13 16 10 62.5 0.4 .
stop_
save_