Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440357 | 2k8i RC | 15950 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k8i
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 171
_NOE_completeness_stats.Total_atom_count 2577
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 883
_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 58.9
_NOE_completeness_stats.Constraint_unexpanded_count 3588
_NOE_completeness_stats.Constraint_count 3901
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2322
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 1050
_NOE_completeness_stats.Constraint_surplus_count 156
_NOE_completeness_stats.Constraint_observed_count 2695
_NOE_completeness_stats.Constraint_expected_count 2226
_NOE_completeness_stats.Constraint_matched_count 1312
_NOE_completeness_stats.Constraint_unmatched_count 1383
_NOE_completeness_stats.Constraint_exp_nonobs_count 914
_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 952 721 513 71.2 1.0 >sigma
medium-range 566 398 218 54.8 -0.4 .
long-range 1177 1107 581 52.5 -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 51 43 4 12 8 12 5 0 1 1 . 0 84.3 84.3
shell 2.00 2.50 288 244 6 59 84 52 23 6 7 4 . 3 84.7 84.7
shell 2.50 3.00 394 271 1 26 77 81 46 19 11 3 . 7 68.8 76.1
shell 3.00 3.50 579 350 0 15 64 97 81 40 26 11 . 16 60.4 69.2
shell 3.50 4.00 914 404 0 3 18 100 90 77 52 29 . 35 44.2 58.9
shell 4.00 4.50 1529 480 0 0 3 39 93 103 104 53 . 85 31.4 47.7
shell 4.50 5.00 1915 382 0 0 1 3 29 60 88 66 . 135 19.9 38.3
shell 5.00 5.50 2365 249 0 0 1 3 6 14 51 67 . 107 10.5 30.2
shell 5.50 6.00 2564 145 0 0 0 0 6 10 18 28 . 83 5.7 24.2
shell 6.00 6.50 2907 66 0 0 0 0 0 1 6 11 . 48 2.3 19.5
shell 6.50 7.00 3070 27 0 0 0 0 0 1 3 3 . 20 0.9 16.1
shell 7.00 7.50 3411 13 0 0 0 0 0 0 1 0 . 12 0.4 13.4
shell 7.50 8.00 3625 14 0 0 0 0 0 1 0 2 . 11 0.4 11.4
shell 8.00 8.50 3777 3 0 0 0 0 0 0 0 0 . 3 0.1 9.8
shell 8.50 9.00 4172 3 0 0 0 0 0 0 0 0 . 3 0.1 8.5
sums . . 31561 2694 11 115 256 387 379 332 368 278 . 568 . .
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 10 22 8 36.4 -1.1 >sigma
1 2 LYS 7 31 31 16 51.6 -0.4 .
1 3 VAL 5 59 61 35 57.4 -0.1 .
1 4 ALA 3 38 21 14 66.7 0.4 .
1 5 LYS 7 35 25 16 64.0 0.2 .
1 6 ASP 4 31 24 17 70.8 0.6 .
1 7 LEU 7 53 45 22 48.9 -0.5 .
1 8 VAL 5 37 42 17 40.5 -0.9 .
1 9 VAL 5 38 42 16 38.1 -1.0 >sigma
1 10 SER 4 28 26 13 50.0 -0.4 .
1 11 LEU 7 60 60 25 41.7 -0.8 .
1 12 ALA 3 39 35 23 65.7 0.3 .
1 13 TYR 6 68 56 32 57.1 -0.1 .
1 14 GLN 7 40 36 21 58.3 -0.0 .
1 15 VAL 5 55 49 28 57.1 -0.1 .
1 16 ARG 7 47 33 16 48.5 -0.5 .
1 17 THR 4 41 29 19 65.5 0.3 .
1 18 GLU 5 24 22 11 50.0 -0.4 .
1 19 ASP 4 17 15 9 60.0 0.1 .
1 20 GLY 3 17 14 7 50.0 -0.4 .
1 21 VAL 5 26 16 9 56.3 -0.1 .
1 22 LEU 7 38 35 16 45.7 -0.6 .
1 23 VAL 5 36 30 16 53.3 -0.3 .
1 24 ASP 4 31 22 17 77.3 0.9 .
1 25 GLU 5 33 33 16 48.5 -0.5 .
1 26 SER 4 37 22 12 54.5 -0.2 .
1 27 PRO 5 24 22 15 68.2 0.4 .
1 28 VAL 5 26 19 10 52.6 -0.3 .
1 29 SER 4 19 15 11 73.3 0.7 .
1 30 ALA 3 24 13 12 92.3 1.6 >sigma
1 31 PRO 5 33 32 17 53.1 -0.3 .
1 32 LEU 7 43 41 19 46.3 -0.6 .
1 33 ASP 4 19 11 7 63.6 0.2 .
1 34 TYR 6 27 19 9 47.4 -0.6 .
1 35 LEU 7 65 53 31 58.5 -0.0 .
1 36 HIS 6 50 34 25 73.5 0.7 .
1 37 GLY 3 23 17 13 76.5 0.8 .
1 38 HIS 6 32 21 15 71.4 0.6 .
1 39 GLY 3 16 8 7 87.5 1.4 >sigma
1 40 SER 4 17 13 8 61.5 0.1 .
1 41 LEU 7 51 45 20 44.4 -0.7 .
1 42 ILE 6 65 56 33 58.9 0.0 .
1 43 SER 4 13 13 9 69.2 0.5 .
1 44 GLY 3 24 24 12 50.0 -0.4 .
1 45 LEU 7 65 68 36 52.9 -0.3 .
1 46 GLU 5 45 31 19 61.3 0.1 .
1 47 THR 4 36 16 12 75.0 0.8 .
1 48 ALA 3 42 21 18 85.7 1.3 >sigma
1 49 LEU 7 54 56 26 46.4 -0.6 .
1 50 GLU 5 44 26 22 84.6 1.2 >sigma
1 51 GLY 3 25 21 16 76.2 0.8 .
1 52 HIS 6 26 18 10 55.6 -0.2 .
1 53 GLU 5 30 25 15 60.0 0.1 .
1 54 VAL 5 39 46 24 52.2 -0.3 .
1 55 GLY 3 21 13 11 84.6 1.2 >sigma
1 56 ASP 4 30 15 12 80.0 1.0 >sigma
1 57 LYS 7 32 21 13 61.9 0.1 .
1 58 PHE 7 59 33 24 72.7 0.7 .
1 59 ASP 4 32 12 12 100.0 2.0 >sigma
1 60 VAL 5 63 44 33 75.0 0.8 .
1 61 ALA 3 37 16 13 81.3 1.1 >sigma
1 62 VAL 5 41 45 24 53.3 -0.3 .
1 63 GLY 3 31 14 10 71.4 0.6 .
1 64 ALA 3 40 25 19 76.0 0.8 .
1 65 ASN 6 21 11 11 100.0 2.0 >sigma
1 66 ASP 4 26 20 15 75.0 0.8 .
1 67 ALA 3 41 35 26 74.3 0.7 .
1 68 TYR 6 19 30 15 50.0 -0.4 .
1 69 GLY 3 15 12 6 50.0 -0.4 .
1 70 GLN 7 22 16 10 62.5 0.2 .
1 71 TYR 6 32 23 20 87.0 1.3 >sigma
1 72 ASP 4 23 15 12 80.0 1.0 >sigma
1 73 GLU 5 37 24 21 87.5 1.4 >sigma
1 74 ASN 6 27 12 12 100.0 2.0 >sigma
1 75 LEU 7 44 25 18 72.0 0.6 .
1 76 VAL 5 41 30 21 70.0 0.5 .
1 77 GLN 7 23 22 10 45.5 -0.6 .
1 78 ARG 7 35 27 15 55.6 -0.2 .
1 79 VAL 5 47 34 20 58.8 -0.0 .
1 80 PRO 5 28 26 17 65.4 0.3 .
1 81 LYS 7 48 45 27 60.0 0.1 .
1 82 ASP 4 29 16 13 81.3 1.1 >sigma
1 83 VAL 5 40 27 20 74.1 0.7 .
1 84 PHE 7 62 59 39 66.1 0.3 .
1 85 MET 6 24 14 8 57.1 -0.1 .
1 86 GLY 3 11 13 8 61.5 0.1 .
1 87 VAL 5 43 33 21 63.6 0.2 .
1 88 ASP 4 19 13 10 76.9 0.9 .
1 89 GLU 5 23 15 11 73.3 0.7 .
1 90 LEU 7 72 64 35 54.7 -0.2 .
1 91 GLN 7 35 30 18 60.0 0.1 .
1 92 VAL 5 37 35 21 60.0 0.1 .
1 93 GLY 3 25 14 14 100.0 2.0 >sigma
1 94 MET 6 53 44 28 63.6 0.2 .
1 95 ARG 7 30 17 13 76.5 0.8 .
1 96 PHE 7 58 42 29 69.0 0.5 .
1 97 LEU 7 30 35 21 60.0 0.1 .
1 98 ALA 3 39 27 20 74.1 0.7 .
1 99 GLU 5 24 17 13 76.5 0.8 .
1 100 THR 4 34 21 14 66.7 0.4 .
1 101 ASP 4 11 12 7 58.3 -0.0 .
1 102 GLN 7 23 16 11 68.8 0.5 .
1 103 GLY 3 18 8 7 87.5 1.4 >sigma
1 104 PRO 5 37 27 20 74.1 0.7 .
1 105 VAL 5 33 32 19 59.4 0.0 .
1 106 PRO 5 14 15 9 60.0 0.1 .
1 107 VAL 5 36 42 17 40.5 -0.9 .
1 108 GLU 5 42 28 19 67.9 0.4 .
1 109 ILE 6 80 73 41 56.2 -0.1 .
1 110 THR 4 42 24 19 79.2 1.0 .
1 111 ALA 3 45 27 22 81.5 1.1 >sigma
1 112 VAL 5 41 49 24 49.0 -0.5 .
1 113 GLU 5 38 22 14 63.6 0.2 .
1 114 ASP 4 11 9 5 55.6 -0.2 .
1 115 ASP 4 13 13 4 30.8 -1.4 >sigma
1 116 HIS 6 54 29 27 93.1 1.6 >sigma
1 117 VAL 5 73 67 38 56.7 -0.1 .
1 118 VAL 5 33 42 20 47.6 -0.5 .
1 119 VAL 5 55 51 24 47.1 -0.6 .
1 120 ASP 4 38 21 15 71.4 0.6 .
1 121 GLY 3 17 17 9 52.9 -0.3 .
1 122 ASN 6 26 25 15 60.0 0.1 .
1 123 HIS 6 16 8 7 87.5 1.4 >sigma
1 124 MET 6 15 18 9 50.0 -0.4 .
1 125 LEU 7 8 16 7 43.8 -0.7 .
1 126 ALA 3 33 19 15 78.9 1.0 .
1 127 GLY 3 15 9 9 100.0 2.0 >sigma
1 128 GLN 7 23 17 13 76.5 0.8 .
1 129 ASN 6 27 16 10 62.5 0.2 .
1 130 LEU 7 46 45 23 51.1 -0.4 .
1 131 LYS 7 50 31 18 58.1 -0.0 .
1 132 PHE 7 61 71 35 49.3 -0.5 .
1 133 ASN 6 51 19 15 78.9 1.0 .
1 134 VAL 5 60 59 31 52.5 -0.3 .
1 135 GLU 5 42 33 19 57.6 -0.1 .
1 136 VAL 5 42 51 21 41.2 -0.9 .
1 137 VAL 5 33 37 20 54.1 -0.2 .
1 138 ALA 3 32 27 18 66.7 0.4 .
1 139 ILE 6 57 73 34 46.6 -0.6 .
1 140 ARG 7 19 17 8 47.1 -0.6 .
1 141 GLU 5 26 17 12 70.6 0.6 .
1 142 ALA 3 35 32 19 59.4 0.0 .
1 143 THR 4 23 14 9 64.3 0.3 .
1 144 GLU 5 29 23 15 65.2 0.3 .
1 145 GLU 5 32 18 15 83.3 1.2 >sigma
1 146 GLU 5 32 36 17 47.2 -0.6 .
1 147 LEU 7 55 51 26 51.0 -0.4 .
1 148 ALA 3 32 16 9 56.3 -0.1 .
1 149 HIS 6 26 19 12 63.2 0.2 .
1 150 GLY 3 22 15 11 73.3 0.7 .
1 151 HIS 6 28 19 13 68.4 0.5 .
1 152 VAL 5 34 31 15 48.4 -0.5 .
1 153 HIS 6 9 9 6 66.7 0.4 .
1 154 GLY 3 7 8 4 50.0 -0.4 .
1 155 ALA 3 13 13 5 38.5 -1.0 .
1 156 HIS 6 6 5 1 20.0 -1.9 >sigma
1 157 ASP 4 2 6 0 0.0 -2.8 >sigma
1 158 HIS 6 0 8 0 0.0 -2.8 >sigma
1 159 HIS 6 0 8 0 0.0 -2.8 >sigma
1 160 HIS 6 3 7 2 28.6 -1.5 >sigma
1 161 ASP 4 3 7 2 28.6 -1.5 >sigma
1 162 HIS 6 1 6 0 0.0 -2.8 >sigma
1 163 ASP 4 2 6 0 0.0 -2.8 >sigma
1 164 HIS 6 4 7 2 28.6 -1.5 >sigma
1 165 ASP 4 3 7 2 28.6 -1.5 >sigma
1 166 HIS 6 0 7 0 0.0 -2.8 >sigma
1 167 HIS 6 0 7 0 0.0 -2.8 >sigma
1 168 HIS 6 0 7 0 0.0 -2.8 >sigma
1 169 HIS 6 0 7 0 0.0 -2.8 >sigma
1 170 HIS 6 2 7 2 28.6 -1.5 >sigma
1 171 HIS 6 2 3 2 66.7 0.4 .
stop_
save_