Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442581 | 2kcz RC | 16100 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kcz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 155
_NOE_completeness_stats.Total_atom_count 2446
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 860
_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 42.5
_NOE_completeness_stats.Constraint_unexpanded_count 1270
_NOE_completeness_stats.Constraint_count 1270
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1444
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 153
_NOE_completeness_stats.Constraint_surplus_count 181
_NOE_completeness_stats.Constraint_observed_count 936
_NOE_completeness_stats.Constraint_expected_count 1298
_NOE_completeness_stats.Constraint_matched_count 552
_NOE_completeness_stats.Constraint_unmatched_count 384
_NOE_completeness_stats.Constraint_exp_nonobs_count 746
_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 397 642 276 43.0 0.3 .
medium-range 123 205 62 30.2 -1.0 .
long-range 416 451 214 47.5 0.7 .
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 5 0 0 1 1 0 1 1 1 . 0 50.0 50.0
shell 2.00 2.50 102 64 0 4 31 5 4 7 2 4 . 7 62.7 61.6
shell 2.50 3.00 213 108 0 2 18 19 12 10 13 6 . 28 50.7 54.5
shell 3.00 3.50 395 189 0 0 2 21 31 18 24 14 . 79 47.8 50.8
shell 3.50 4.00 578 186 0 0 0 6 19 17 21 14 . 109 32.2 42.5
shell 4.00 4.50 876 170 0 0 0 0 9 19 21 18 . 103 19.4 33.2
shell 4.50 5.00 1436 108 0 0 0 0 0 4 7 8 . 89 7.5 23.0
shell 5.00 5.50 1851 53 0 0 0 0 0 0 3 6 . 44 2.9 16.2
shell 5.50 6.00 2258 44 0 0 0 0 0 0 0 0 . 44 1.9 12.0
shell 6.00 6.50 2362 8 0 0 0 0 0 0 0 0 . 8 0.3 9.3
shell 6.50 7.00 2588 1 0 0 0 0 0 0 0 0 . 1 0.0 7.4
shell 7.00 7.50 2927 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
shell 7.50 8.00 3258 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.00 8.50 3254 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.50 9.00 3617 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
sums . . 25725 936 0 6 52 52 75 76 92 71 . 512 . .
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 -1.4 >sigma
1 2 GLY 3 0 7 0 0.0 -1.4 >sigma
1 3 GLU 5 3 7 3 42.9 0.2 .
1 4 THR 4 8 11 5 45.5 0.3 .
1 5 VAL 5 14 12 7 58.3 0.8 .
1 6 VAL 5 12 15 8 53.3 0.6 .
1 7 ARG 7 14 14 8 57.1 0.7 .
1 8 ASP 4 18 12 9 75.0 1.4 >sigma
1 9 ALA 3 23 20 16 80.0 1.6 >sigma
1 10 VAL 5 44 50 26 52.0 0.6 .
1 11 THR 4 25 28 13 46.4 0.3 .
1 12 ILE 6 45 64 24 37.5 0.0 .
1 13 GLY 3 15 13 8 61.5 0.9 .
1 14 LYS 7 27 46 17 37.0 -0.0 .
1 15 PRO 5 19 18 11 61.1 0.9 .
1 16 ALA 3 30 30 20 66.7 1.1 >sigma
1 17 GLU 5 16 14 10 71.4 1.3 >sigma
1 18 GLN 7 19 25 10 40.0 0.1 .
1 19 LEU 7 56 67 32 47.8 0.4 .
1 20 TYR 6 23 29 12 41.4 0.2 .
1 21 ALA 3 16 20 10 50.0 0.5 .
1 22 VAL 5 20 34 12 35.3 -0.1 .
1 23 TRP 10 1 12 1 8.3 -1.1 >sigma
1 24 ARG 7 4 11 4 36.4 -0.0 .
1 25 ASP 4 5 8 5 62.5 0.9 .
1 26 LEU 7 14 21 8 38.1 0.0 .
1 27 PRO 5 7 10 5 50.0 0.5 .
1 28 GLY 3 5 6 3 50.0 0.5 .
1 29 LEU 7 11 15 1 6.7 -1.2 >sigma
1 30 PRO 5 0 13 0 0.0 -1.4 >sigma
1 31 LEU 7 3 16 1 6.3 -1.2 >sigma
1 32 LEU 7 13 11 3 27.3 -0.4 .
1 33 MET 6 4 7 1 14.3 -0.9 .
1 34 THR 4 0 9 0 0.0 -1.4 >sigma
1 35 HIS 6 0 8 0 0.0 -1.4 >sigma
1 36 LEU 7 0 8 0 0.0 -1.4 >sigma
1 37 ARG 7 4 9 4 44.4 0.3 .
1 38 SER 4 6 9 6 66.7 1.1 >sigma
1 39 VAL 5 10 9 4 44.4 0.3 .
1 40 GLU 5 7 10 7 70.0 1.2 >sigma
1 41 VAL 5 13 9 9 100.0 2.4 >sigma
1 42 LEU 7 13 7 6 85.7 1.8 >sigma
1 43 ASP 4 11 9 7 77.8 1.5 >sigma
1 44 ASP 4 9 8 6 75.0 1.4 >sigma
1 45 LYS 7 16 13 8 61.5 0.9 .
1 46 ARG 7 14 9 7 77.8 1.5 >sigma
1 47 SER 4 12 10 8 80.0 1.6 >sigma
1 48 ARG 7 3 9 2 22.2 -0.6 .
1 49 TRP 10 0 9 0 0.0 -1.4 >sigma
1 50 THR 4 0 8 0 0.0 -1.4 >sigma
1 51 VAL 5 5 9 2 22.2 -0.6 .
1 52 GLU 5 5 9 4 44.4 0.3 .
1 53 ALA 3 4 8 3 37.5 0.0 .
1 54 PRO 5 6 8 5 62.5 0.9 .
1 55 ALA 3 13 13 7 53.8 0.6 .
1 56 PRO 5 16 17 6 35.3 -0.1 .
1 57 LEU 7 14 24 6 25.0 -0.5 .
1 58 GLY 3 7 12 3 25.0 -0.5 .
1 59 ALA 3 2 8 0 0.0 -1.4 >sigma
1 60 VAL 5 7 9 1 11.1 -1.0 .
1 61 SER 4 1 9 1 11.1 -1.0 .
1 62 TRP 10 3 8 3 37.5 0.0 .
1 63 GLU 5 24 16 14 87.5 1.9 >sigma
1 64 ALA 3 16 17 10 58.8 0.8 .
1 65 GLU 5 28 16 11 68.8 1.2 >sigma
1 66 LEU 7 37 28 16 57.1 0.7 .
1 67 THR 4 26 24 13 54.2 0.6 .
1 68 ALA 3 23 20 14 70.0 1.2 >sigma
1 69 ASP 4 11 8 6 75.0 1.4 >sigma
1 70 GLU 5 21 32 17 53.1 0.6 .
1 71 PRO 5 0 8 0 0.0 -1.4 >sigma
1 72 GLY 3 5 10 3 30.0 -0.3 .
1 73 LYS 7 12 26 11 42.3 0.2 .
1 74 ARG 7 26 42 21 50.0 0.5 .
1 75 ILE 6 30 43 19 44.2 0.3 .
1 76 ALA 3 26 21 15 71.4 1.3 >sigma
1 77 TRP 10 20 13 12 92.3 2.1 >sigma
1 78 ARG 7 18 21 14 66.7 1.1 >sigma
1 79 SER 4 12 14 5 35.7 -0.1 .
1 80 LEU 7 55 49 23 46.9 0.4 .
1 81 PRO 5 10 11 5 45.5 0.3 .
1 82 GLY 3 7 9 2 22.2 -0.6 .
1 83 ALA 3 6 13 1 7.7 -1.1 >sigma
1 84 ARG 7 3 7 0 0.0 -1.4 >sigma
1 85 ILE 6 0 9 0 0.0 -1.4 >sigma
1 86 GLU 5 0 10 0 0.0 -1.4 >sigma
1 87 ASN 6 3 8 3 37.5 0.0 .
1 88 SER 4 6 8 4 50.0 0.5 .
1 89 GLY 3 1 7 0 0.0 -1.4 >sigma
1 90 GLU 5 12 20 11 55.0 0.7 .
1 91 VAL 5 38 38 22 57.9 0.8 .
1 92 LEU 7 24 39 15 38.5 0.0 .
1 93 PHE 7 39 58 22 37.9 0.0 .
1 94 ARG 7 21 22 8 36.4 -0.0 .
1 95 PRO 5 5 12 4 33.3 -0.2 .
1 96 ALA 3 30 29 22 75.9 1.5 >sigma
1 97 PRO 5 6 9 5 55.6 0.7 .
1 98 GLY 3 4 8 4 50.0 0.5 .
1 99 ALA 3 6 9 4 44.4 0.3 .
1 100 ARG 7 14 16 11 68.8 1.2 >sigma
1 101 GLY 3 22 14 12 85.7 1.8 >sigma
1 102 THR 4 33 27 19 70.4 1.2 >sigma
1 103 GLU 5 43 33 19 57.6 0.8 .
1 104 VAL 5 52 46 25 54.3 0.6 .
1 105 VAL 5 36 32 16 50.0 0.5 .
1 106 VAL 5 22 30 15 50.0 0.5 .
1 107 ARG 7 10 15 6 40.0 0.1 .
1 108 LEU 7 14 16 8 50.0 0.5 .
1 109 THR 4 11 16 9 56.3 0.7 .
1 110 TYR 6 16 13 9 69.2 1.2 >sigma
1 111 ARG 7 5 10 4 40.0 0.1 .
1 112 PRO 5 0 9 0 0.0 -1.4 >sigma
1 113 PRO 5 0 8 0 0.0 -1.4 >sigma
1 114 GLY 3 0 7 0 0.0 -1.4 >sigma
1 115 GLY 3 1 6 1 16.7 -0.8 .
1 116 SER 4 6 9 4 44.4 0.3 .
1 117 ALA 3 4 12 4 33.3 -0.2 .
1 118 GLY 3 3 11 2 18.2 -0.7 .
1 119 ALA 3 8 15 3 20.0 -0.7 .
1 120 VAL 5 8 17 6 35.3 -0.1 .
1 121 ILE 6 5 18 4 22.2 -0.6 .
1 122 ALA 3 4 14 3 21.4 -0.6 .
1 123 ARG 7 7 12 7 58.3 0.8 .
1 124 MET 6 4 13 4 30.8 -0.3 .
1 125 PHE 7 0 11 0 0.0 -1.4 >sigma
1 126 ASN 6 0 9 0 0.0 -1.4 >sigma
1 127 GLN 7 0 9 0 0.0 -1.4 >sigma
1 128 GLU 5 0 10 0 0.0 -1.4 >sigma
1 129 PRO 5 0 8 0 0.0 -1.4 >sigma
1 130 SER 4 0 7 0 0.0 -1.4 >sigma
1 131 GLN 7 0 9 0 0.0 -1.4 >sigma
1 132 GLN 7 0 10 0 0.0 -1.4 >sigma
1 133 LEU 7 0 11 0 0.0 -1.4 >sigma
1 134 ARG 7 1 12 1 8.3 -1.1 >sigma
1 135 ASP 4 4 11 4 36.4 -0.0 .
1 136 ASP 4 4 13 4 30.8 -0.3 .
1 137 LEU 7 31 40 19 47.5 0.4 .
1 138 MET 6 12 24 7 29.2 -0.3 .
1 139 ARG 7 6 18 6 33.3 -0.2 .
1 140 PHE 7 36 37 22 59.5 0.8 .
1 141 LYS 7 26 52 20 38.5 0.0 .
1 142 ARG 7 12 18 8 44.4 0.3 .
1 143 GLU 5 22 19 16 84.2 1.8 >sigma
1 144 GLN 7 24 46 16 34.8 -0.1 .
1 145 GLU 5 14 27 10 37.0 -0.0 .
1 146 LEU 7 17 13 9 69.2 1.2 >sigma
1 147 GLY 3 5 9 3 33.3 -0.2 .
1 148 LEU 7 2 10 2 20.0 -0.7 .
1 149 GLU 5 2 12 2 16.7 -0.8 .
1 150 HIS 6 0 8 0 0.0 -1.4 >sigma
1 151 HIS 6 0 6 0 0.0 -1.4 >sigma
1 152 HIS 6 0 7 0 0.0 -1.4 >sigma
1 153 HIS 6 0 8 0 0.0 -1.4 >sigma
1 154 HIS 6 0 8 0 0.0 -1.4 >sigma
1 155 HIS 6 0 4 0 0.0 -1.4 >sigma
stop_
save_