Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441547 | 2kb2 RC | 16037 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kb2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 149
_NOE_completeness_stats.Total_atom_count 2425
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 830
_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 56.7
_NOE_completeness_stats.Constraint_unexpanded_count 3694
_NOE_completeness_stats.Constraint_count 5368
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3204
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 112
_NOE_completeness_stats.Constraint_intraresidue_count 1454
_NOE_completeness_stats.Constraint_surplus_count 755
_NOE_completeness_stats.Constraint_observed_count 3047
_NOE_completeness_stats.Constraint_expected_count 2661
_NOE_completeness_stats.Constraint_matched_count 1510
_NOE_completeness_stats.Constraint_unmatched_count 1537
_NOE_completeness_stats.Constraint_exp_nonobs_count 1151
_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 874 739 531 71.9 1.0 >sigma
medium-range 708 558 294 52.7 -0.4 .
long-range 1465 1364 685 50.2 -0.6 .
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 2.00 101 80 11 33 25 8 1 2 0 0 . 0 79.2 79.2
shell 2.00 2.50 321 249 24 87 75 35 18 6 3 0 . 0 77.6 78.0
shell 2.50 3.00 475 326 13 75 96 73 41 22 5 1 . 0 68.6 73.0
shell 3.00 3.50 703 386 8 45 114 91 74 31 15 4 . 4 54.9 65.1
shell 3.50 4.00 1061 469 1 20 85 137 112 66 37 10 . 1 44.2 56.7
shell 4.00 4.50 1698 499 0 16 47 100 141 124 46 22 . 3 29.4 46.1
shell 4.50 5.00 2178 350 0 7 28 48 92 101 50 19 . 5 16.1 36.1
shell 5.00 5.50 2531 264 0 2 15 49 58 81 32 23 . 4 10.4 28.9
shell 5.50 6.00 3064 162 0 1 5 31 41 41 30 9 . 4 5.3 23.0
shell 6.00 6.50 3403 127 0 1 1 10 38 38 25 12 . 2 3.7 18.7
shell 6.50 7.00 3671 68 0 0 0 3 14 20 20 9 . 2 1.9 15.5
shell 7.00 7.50 4120 38 0 0 0 2 6 14 13 2 . 1 0.9 12.9
shell 7.50 8.00 4462 16 0 0 1 0 2 7 4 2 . 0 0.4 10.9
shell 8.00 8.50 4926 7 0 0 0 0 0 0 2 3 . 2 0.1 9.3
shell 8.50 9.00 5247 3 0 0 0 0 0 1 2 0 . 0 0.1 8.0
sums . . 37961 3044 57 287 492 587 638 554 284 116 . 28 . .
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 -4.1 >sigma
1 2 GLU 5 6 6 3 50.0 -0.6 .
1 3 PHE 7 18 10 6 60.0 0.1 .
1 4 MET 6 26 15 11 73.3 1.0 >sigma
1 5 LEU 7 62 49 31 63.3 0.3 .
1 6 THR 4 50 46 30 65.2 0.5 .
1 7 THR 4 60 36 25 69.4 0.8 .
1 8 LEU 7 96 89 50 56.2 -0.2 .
1 9 ILE 6 113 87 52 59.8 0.1 .
1 10 TYR 6 102 72 38 52.8 -0.4 .
1 11 ARG 7 64 55 32 58.2 -0.0 .
1 12 SER 4 43 39 24 61.5 0.2 .
1 13 GLN 7 50 53 30 56.6 -0.1 .
1 14 VAL 5 57 53 28 52.8 -0.4 .
1 15 HIS 6 28 29 13 44.8 -1.0 .
1 16 PRO 5 25 23 13 56.5 -0.1 .
1 17 ASP 4 14 12 9 75.0 1.2 >sigma
1 18 ARG 7 16 23 11 47.8 -0.8 .
1 19 PRO 5 9 10 7 70.0 0.8 .
1 20 PRO 5 13 9 8 88.9 2.1 >sigma
1 21 VAL 5 60 57 33 57.9 -0.0 .
1 22 ASP 4 22 23 13 56.5 -0.1 .
1 23 LEU 7 73 67 39 58.2 -0.0 .
1 24 ASP 4 32 16 14 87.5 2.0 >sigma
1 25 ALA 3 33 25 20 80.0 1.5 >sigma
1 26 LEU 7 61 63 35 55.6 -0.2 .
1 27 VAL 5 57 57 29 50.9 -0.5 .
1 28 HIS 6 29 22 15 68.2 0.7 .
1 29 ARG 7 22 20 8 40.0 -1.3 >sigma
1 30 ALA 3 40 25 16 64.0 0.4 .
1 31 SER 4 37 30 21 70.0 0.8 .
1 32 SER 4 22 14 8 57.1 -0.1 .
1 33 LYS 7 24 37 16 43.2 -1.1 >sigma
1 34 ASN 6 66 48 36 75.0 1.2 >sigma
1 35 LEU 7 41 29 22 75.9 1.2 >sigma
1 36 PRO 5 28 23 15 65.2 0.5 .
1 37 LEU 7 42 45 20 44.4 -1.0 .
1 38 GLY 3 20 11 10 90.9 2.3 >sigma
1 39 ILE 6 62 62 34 54.8 -0.3 .
1 40 THR 4 38 36 21 58.3 -0.0 .
1 41 GLY 3 33 27 21 77.8 1.4 >sigma
1 42 ILE 6 61 67 30 44.8 -1.0 .
1 43 LEU 7 99 78 48 61.5 0.2 .
1 44 LEU 7 101 94 48 51.1 -0.5 .
1 45 PHE 7 92 72 42 58.3 -0.0 .
1 46 ASN 6 55 41 25 61.0 0.2 .
1 47 GLY 3 13 21 7 33.3 -1.8 >sigma
1 48 LEU 7 44 40 25 62.5 0.3 .
1 49 GLN 7 57 45 30 66.7 0.6 .
1 50 PHE 7 99 63 41 65.1 0.5 .
1 51 PHE 7 111 79 51 64.6 0.4 .
1 52 GLN 7 76 49 34 69.4 0.8 .
1 53 VAL 5 57 56 28 50.0 -0.6 .
1 54 LEU 7 81 68 38 55.9 -0.2 .
1 55 GLU 5 58 36 27 75.0 1.2 >sigma
1 56 GLY 3 36 25 16 64.0 0.4 .
1 57 THR 4 34 23 17 73.9 1.1 >sigma
1 58 GLU 5 39 30 20 66.7 0.6 .
1 59 GLU 5 28 19 14 73.7 1.1 >sigma
1 60 ALA 3 36 28 15 53.6 -0.3 .
1 61 LEU 7 73 77 37 48.1 -0.7 .
1 62 GLU 5 36 23 15 65.2 0.5 .
1 63 SER 4 22 17 13 76.5 1.3 >sigma
1 64 LEU 7 57 58 27 46.6 -0.8 .
1 65 PHE 7 96 74 46 62.2 0.3 .
1 66 SER 4 31 18 12 66.7 0.6 .
1 67 GLU 5 38 25 16 64.0 0.4 .
1 68 ILE 6 67 51 28 54.9 -0.3 .
1 69 GLN 7 54 34 22 64.7 0.4 .
1 70 SER 4 13 11 7 63.6 0.4 .
1 71 ASP 4 19 17 9 52.9 -0.4 .
1 72 PRO 5 7 10 4 40.0 -1.3 >sigma
1 73 ARG 7 28 43 18 41.9 -1.2 >sigma
1 74 HIS 6 46 43 21 48.8 -0.7 .
1 75 ARG 7 49 50 26 52.0 -0.5 .
1 76 ASP 4 25 20 12 60.0 0.1 .
1 77 VAL 5 78 54 36 66.7 0.6 .
1 78 VAL 5 28 19 11 57.9 -0.0 .
1 79 GLU 5 49 32 24 75.0 1.2 >sigma
1 80 LEU 7 58 67 29 43.3 -1.1 >sigma
1 81 MET 6 81 67 43 64.2 0.4 .
1 82 ARG 7 49 51 24 47.1 -0.8 .
1 83 ASP 4 44 19 17 89.5 2.2 >sigma
1 84 TYR 6 31 20 17 85.0 1.9 >sigma
1 85 SER 4 23 21 12 57.1 -0.1 .
1 86 ALA 3 19 15 12 80.0 1.5 >sigma
1 87 TYR 6 31 28 19 67.9 0.7 .
1 88 ARG 7 25 29 16 55.2 -0.2 .
1 89 ARG 7 31 25 15 60.0 0.1 .
1 90 PHE 7 51 62 29 46.8 -0.8 .
1 91 HIS 6 12 13 7 53.8 -0.3 .
1 92 GLY 3 7 7 3 42.9 -1.1 >sigma
1 93 THR 4 23 23 15 65.2 0.5 .
1 94 GLY 3 22 23 15 65.2 0.5 .
1 95 MET 6 53 55 28 50.9 -0.5 .
1 96 ARG 7 36 41 22 53.7 -0.3 .
1 97 ILE 6 74 83 43 51.8 -0.5 .
1 98 LEU 7 83 83 36 43.4 -1.1 >sigma
1 99 ASP 4 55 30 23 76.7 1.3 >sigma
1 100 LEU 7 89 67 33 49.3 -0.6 .
1 101 ARG 7 32 26 12 46.2 -0.9 .
1 102 LEU 7 43 25 21 84.0 1.8 >sigma
1 103 PHE 7 82 58 40 69.0 0.7 .
1 104 GLU 5 24 23 12 52.2 -0.4 .
1 105 THR 4 28 24 15 62.5 0.3 .
1 106 ASP 4 17 18 12 66.7 0.6 .
1 107 GLY 3 26 21 13 61.9 0.2 .
1 108 ALA 3 58 44 29 65.9 0.5 .
1 109 LEU 7 56 69 25 36.2 -1.6 >sigma
1 110 GLU 5 28 19 13 68.4 0.7 .
1 111 GLU 5 53 40 23 57.5 -0.1 .
1 112 ILE 6 46 74 25 33.8 -1.7 >sigma
1 113 LEU 7 34 42 21 50.0 -0.6 .
1 114 ARG 7 32 17 14 82.4 1.7 >sigma
1 115 PHE 7 41 43 20 46.5 -0.8 .
1 116 SER 4 25 23 14 60.9 0.2 .
1 117 THR 4 10 10 5 50.0 -0.6 .
1 118 PHE 7 32 39 18 46.2 -0.9 .
1 119 GLY 3 10 6 4 66.7 0.6 .
1 120 VAL 5 29 35 18 51.4 -0.5 .
1 121 THR 4 10 13 9 69.2 0.8 .
1 122 GLU 5 21 29 15 51.7 -0.5 .
1 123 PRO 5 18 26 13 50.0 -0.6 .
1 124 VAL 5 25 26 15 57.7 -0.1 .
1 125 ASN 6 16 18 13 72.2 1.0 .
1 126 ASP 4 22 17 9 52.9 -0.4 .
1 127 ARG 7 14 18 4 22.2 -2.6 >sigma
1 128 MET 6 52 58 25 43.1 -1.1 >sigma
1 129 PHE 7 54 50 25 50.0 -0.6 .
1 130 ARG 7 31 25 10 40.0 -1.3 >sigma
1 131 LEU 7 66 67 31 46.3 -0.9 .
1 132 LEU 7 82 91 43 47.3 -0.8 .
1 133 SER 4 45 33 18 54.5 -0.3 .
1 134 ALA 3 37 18 11 61.1 0.2 .
1 135 PHE 7 91 76 48 63.2 0.3 .
1 136 ILE 6 70 73 32 43.8 -1.0 >sigma
1 137 ALA 3 27 22 15 68.2 0.7 .
1 138 ASP 4 24 11 7 63.6 0.4 .
1 139 GLY 3 15 14 6 42.9 -1.1 >sigma
1 140 GLY 3 13 6 4 66.7 0.6 .
1 141 ARG 7 15 8 5 62.5 0.3 .
1 142 TYR 6 12 15 8 53.3 -0.4 .
1 143 CYS 4 6 8 6 75.0 1.2 >sigma
1 144 LEU 7 13 15 10 66.7 0.6 .
1 145 PRO 5 11 14 10 71.4 0.9 .
1 146 GLU 5 10 9 6 66.7 0.6 .
1 147 PRO 5 3 9 3 33.3 -1.8 >sigma
1 148 LEU 7 1 3 0 0.0 -4.1 >sigma
stop_
save_