Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
554890 | 2m1z RC | 18887 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m1z
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 106
_NOE_completeness_stats.Total_atom_count 1652
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 564
_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 45.2
_NOE_completeness_stats.Constraint_unexpanded_count 1774
_NOE_completeness_stats.Constraint_count 2211
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1656
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 688
_NOE_completeness_stats.Constraint_surplus_count 109
_NOE_completeness_stats.Constraint_observed_count 1414
_NOE_completeness_stats.Constraint_expected_count 1578
_NOE_completeness_stats.Constraint_matched_count 714
_NOE_completeness_stats.Constraint_unmatched_count 700
_NOE_completeness_stats.Constraint_exp_nonobs_count 864
_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 496 474 300 63.3 1.0 .
medium-range 371 315 140 44.4 -0.2 .
long-range 547 789 274 34.7 -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 10 6 0 2 2 1 0 0 0 0 . 1 60.0 60.0
shell 2.00 2.50 157 108 0 19 50 13 5 5 5 1 . 10 68.8 68.3
shell 2.50 3.00 299 171 1 5 49 48 31 13 4 4 . 16 57.2 61.2
shell 3.00 3.50 425 194 0 4 19 34 30 38 23 17 . 29 45.6 53.8
shell 3.50 4.00 687 235 0 2 9 30 34 57 38 26 . 39 34.2 45.2
shell 4.00 4.50 1087 249 0 0 3 7 23 34 46 45 . 91 22.9 36.1
shell 4.50 5.00 1531 187 0 0 4 4 10 21 33 33 . 82 12.2 27.4
shell 5.00 5.50 1782 105 0 0 1 1 9 14 13 17 . 50 5.9 21.0
shell 5.50 6.00 2104 76 0 0 0 1 4 5 11 11 . 44 3.6 16.5
shell 6.00 6.50 2249 44 0 0 1 0 0 8 1 6 . 28 2.0 13.3
shell 6.50 7.00 2539 22 0 0 1 0 0 1 5 0 . 15 0.9 10.9
shell 7.00 7.50 2708 10 0 0 0 0 1 1 1 0 . 7 0.4 9.0
shell 7.50 8.00 3134 2 0 0 0 0 0 0 0 0 . 2 0.1 7.5
shell 8.00 8.50 3313 1 0 0 0 0 0 0 0 0 . 1 0.0 6.4
shell 8.50 9.00 3290 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 25315 1410 1 32 139 139 147 197 180 160 . 415 . .
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 3 4 3 75.0 2.0 >sigma
1 2 LYS 7 12 20 7 35.0 -1.0 >sigma
1 3 ARG 7 25 29 10 34.5 -1.1 >sigma
1 4 LYS 7 24 33 12 36.4 -0.9 .
1 5 ILE 6 32 61 18 29.5 -1.4 >sigma
1 6 ILE 6 59 69 33 47.8 -0.1 .
1 7 ALA 3 39 32 22 68.8 1.5 >sigma
1 8 VAL 5 43 53 22 41.5 -0.5 .
1 9 THR 4 37 37 18 48.6 -0.0 .
1 10 ALA 3 34 34 18 52.9 0.3 .
1 11 CYS 4 24 33 12 36.4 -0.9 .
1 12 ALA 3 9 18 8 44.4 -0.3 .
1 13 THR 4 14 10 8 80.0 2.3 >sigma
1 14 GLY 3 5 10 4 40.0 -0.7 .
1 15 VAL 5 9 13 5 38.5 -0.8 .
1 16 ALA 3 11 14 6 42.9 -0.4 .
1 17 HIS 6 16 24 10 41.7 -0.5 .
1 18 THR 4 22 34 16 47.1 -0.1 .
1 19 TYR 6 25 19 13 68.4 1.5 >sigma
1 20 MET 6 26 31 12 38.7 -0.8 .
1 21 ALA 3 29 36 18 50.0 0.1 .
1 22 ALA 3 30 27 15 55.6 0.5 .
1 23 GLN 7 16 18 10 55.6 0.5 .
1 24 ALA 3 27 23 10 43.5 -0.4 .
1 25 LEU 7 42 54 15 27.8 -1.6 >sigma
1 26 LYS 7 25 27 16 59.3 0.8 .
1 27 LYS 7 17 17 8 47.1 -0.1 .
1 28 GLY 3 22 21 11 52.4 0.3 .
1 29 ALA 3 35 32 17 53.1 0.3 .
1 30 LYS 7 19 15 7 46.7 -0.2 .
1 31 LYS 7 22 19 11 57.9 0.7 .
1 32 MET 6 27 33 17 51.5 0.2 .
1 33 GLY 3 14 9 6 66.7 1.3 >sigma
1 34 ASN 6 45 35 21 60.0 0.8 .
1 35 LEU 7 28 26 10 38.5 -0.8 .
1 36 ILE 6 43 50 18 36.0 -1.0 .
1 37 LYS 7 35 32 18 56.3 0.6 .
1 38 VAL 5 34 38 13 34.2 -1.1 >sigma
1 39 GLU 5 41 48 24 50.0 0.1 .
1 40 THR 4 24 25 11 44.0 -0.4 .
1 41 GLN 7 42 37 19 51.4 0.2 .
1 42 GLY 3 16 10 6 60.0 0.8 .
1 43 ALA 3 7 12 2 16.7 -2.4 >sigma
1 44 THR 4 5 7 3 42.9 -0.4 .
1 45 GLY 3 12 10 7 70.0 1.6 >sigma
1 46 ILE 6 45 42 23 54.8 0.4 .
1 47 GLU 5 17 16 8 50.0 0.1 .
1 48 ASN 6 24 21 14 66.7 1.3 >sigma
1 49 GLU 5 19 20 10 50.0 0.1 .
1 50 LEU 7 39 67 24 35.8 -1.0 .
1 51 THR 4 20 13 8 61.5 1.0 .
1 52 GLU 5 20 16 11 68.8 1.5 >sigma
1 53 LYS 7 15 15 8 53.3 0.3 .
1 54 ASP 4 27 30 14 46.7 -0.2 .
1 55 VAL 5 46 59 26 44.1 -0.4 .
1 56 ASN 6 37 22 17 77.3 2.1 >sigma
1 57 ILE 6 17 21 9 42.9 -0.4 .
1 58 GLY 3 32 26 15 57.7 0.7 .
1 59 GLU 5 21 25 11 44.0 -0.4 .
1 60 VAL 5 34 45 19 42.2 -0.5 .
1 61 VAL 5 54 60 31 51.7 0.2 .
1 62 ILE 6 33 54 13 24.1 -1.8 >sigma
1 63 PHE 7 59 65 30 46.2 -0.2 .
1 64 ALA 3 26 33 13 39.4 -0.7 .
1 65 VAL 5 54 46 30 65.2 1.2 >sigma
1 66 ASP 4 22 23 12 52.2 0.3 .
1 67 THR 4 25 25 16 64.0 1.1 >sigma
1 68 LYS 7 11 8 5 62.5 1.0 >sigma
1 69 VAL 5 41 46 21 45.7 -0.2 .
1 70 ARG 7 22 20 10 50.0 0.1 .
1 71 ASN 6 27 37 9 24.3 -1.8 >sigma
1 72 LYS 7 32 34 16 47.1 -0.1 .
1 73 GLU 5 21 18 7 38.9 -0.7 .
1 74 ARG 7 31 41 13 31.7 -1.3 >sigma
1 75 PHE 7 46 75 21 28.0 -1.6 >sigma
1 76 ASP 4 20 12 9 75.0 2.0 >sigma
1 77 GLY 3 7 7 6 85.7 2.8 >sigma
1 78 LYS 7 28 34 11 32.4 -1.2 >sigma
1 79 VAL 5 24 28 12 42.9 -0.4 .
1 80 VAL 5 35 27 16 59.3 0.8 .
1 81 LEU 7 29 46 13 28.3 -1.5 >sigma
1 82 GLU 5 20 18 9 50.0 0.1 .
1 83 VAL 5 22 36 12 33.3 -1.2 >sigma
1 84 PRO 5 19 17 10 58.8 0.8 .
1 85 VAL 5 49 50 27 54.0 0.4 .
1 86 SER 4 18 18 11 61.1 0.9 .
1 87 ALA 3 22 20 7 35.0 -1.0 >sigma
1 88 PRO 5 23 60 16 26.7 -1.7 >sigma
1 89 ILE 6 40 45 20 44.4 -0.3 .
1 90 LYS 7 12 13 7 53.8 0.4 .
1 91 ASP 4 24 22 11 50.0 0.1 .
1 92 ALA 3 33 32 17 53.1 0.3 .
1 93 GLU 5 24 25 10 40.0 -0.7 .
1 94 LYS 7 21 22 10 45.5 -0.2 .
1 95 VAL 5 33 51 16 31.4 -1.3 >sigma
1 96 ILE 6 42 63 25 39.7 -0.7 .
1 97 ASN 6 28 21 13 61.9 1.0 .
1 98 ALA 3 25 21 9 42.9 -0.4 .
1 99 ALA 3 26 40 16 40.0 -0.7 .
1 100 LEU 7 33 38 17 44.7 -0.3 .
1 101 ALA 3 26 20 10 50.0 0.1 .
1 102 LEU 7 29 34 14 41.2 -0.6 .
1 103 ILE 6 30 41 18 43.9 -0.4 .
1 104 ASP 4 20 16 11 68.8 1.5 >sigma
1 105 GLU 5 16 13 8 61.5 1.0 .
1 106 LYS 7 7 4 3 75.0 2.0 >sigma
stop_
save_