Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448151 | 2nmb RC | 4263 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2nmb
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 14
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2422
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 843
_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 48.8
_NOE_completeness_stats.Constraint_unexpanded_count 2591
_NOE_completeness_stats.Constraint_count 3651
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2262
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 58
_NOE_completeness_stats.Constraint_intraresidue_count 901
_NOE_completeness_stats.Constraint_surplus_count 396
_NOE_completeness_stats.Constraint_observed_count 2296
_NOE_completeness_stats.Constraint_expected_count 2031
_NOE_completeness_stats.Constraint_matched_count 992
_NOE_completeness_stats.Constraint_unmatched_count 1304
_NOE_completeness_stats.Constraint_exp_nonobs_count 1039
_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 747 630 429 68.1 1.1 >sigma
medium-range 548 367 184 50.1 0.3 .
long-range 965 961 367 38.2 -0.2 .
intermolecular 36 73 12 16.4 -1.1 >sigma
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 20 14 1 2 4 5 1 0 0 1 . 0 70.0 70.0
shell 2.00 2.50 200 156 2 17 67 41 14 8 2 5 . 0 78.0 77.3
shell 2.50 3.00 364 229 0 6 62 85 28 23 11 14 . 0 62.9 68.3
shell 3.00 3.50 527 255 1 6 27 73 64 40 16 28 . 0 48.4 58.9
shell 3.50 4.00 920 338 0 1 26 66 79 76 36 54 . 0 36.7 48.8
shell 4.00 4.50 1410 379 0 3 17 31 83 108 37 100 . 0 26.9 39.8
shell 4.50 5.00 1950 322 0 1 6 16 56 100 42 101 . 0 16.5 31.4
shell 5.00 5.50 2386 233 0 0 3 6 29 53 31 111 . 0 9.8 24.8
shell 5.50 6.00 2730 138 0 0 1 7 22 35 17 56 . 0 5.1 19.6
shell 6.00 6.50 3093 90 0 0 0 4 9 22 12 43 . 0 2.9 15.8
shell 6.50 7.00 3482 63 0 0 0 1 6 18 9 29 . 0 1.8 13.0
shell 7.00 7.50 3888 41 0 0 0 0 2 19 6 14 . 0 1.1 10.8
shell 7.50 8.00 4210 27 0 0 0 0 1 5 2 19 . 0 0.6 9.1
shell 8.00 8.50 4592 8 0 0 0 0 0 1 2 5 . 0 0.2 7.7
shell 8.50 9.00 4819 1 0 0 0 0 0 0 0 1 . 0 0.0 6.6
sums . . 34591 2294 4 36 213 335 394 508 223 581 . 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 13 SER 4 5 3 2 66.7 1.0 .
1 14 LYS 7 12 11 5 45.5 -0.4 .
1 15 PRO 5 9 11 3 27.3 -1.5 >sigma
1 16 HIS 6 10 15 5 33.3 -1.1 >sigma
1 17 GLN 7 10 11 6 54.5 0.2 .
1 18 TRP 10 22 27 11 40.7 -0.6 .
1 19 GLN 7 20 18 10 55.6 0.3 .
1 20 ALA 3 23 17 11 64.7 0.8 .
1 21 ASP 4 24 18 11 61.1 0.6 .
1 22 GLU 5 20 14 8 57.1 0.4 .
1 23 GLU 5 27 17 11 64.7 0.8 .
1 24 ALA 3 26 24 17 70.8 1.2 >sigma
1 25 VAL 5 63 49 29 59.2 0.5 .
1 26 ARG 7 38 20 11 55.0 0.2 .
1 27 SER 4 21 12 4 33.3 -1.1 >sigma
1 28 ALA 3 28 28 13 46.4 -0.3 .
1 29 THR 4 22 22 12 54.5 0.2 .
1 30 CYS 4 35 27 14 51.9 0.0 .
1 31 SER 4 25 20 13 65.0 0.9 .
1 32 PHE 7 32 40 12 30.0 -1.3 >sigma
1 33 SER 4 26 17 13 76.5 1.6 >sigma
1 34 VAL 5 55 60 28 46.7 -0.3 .
1 35 LYS 7 44 30 11 36.7 -0.9 .
1 36 TYR 6 41 59 21 35.6 -1.0 .
1 37 LEU 7 55 56 25 44.6 -0.4 .
1 38 GLY 3 12 20 7 35.0 -1.0 >sigma
1 39 CYS 4 24 20 11 55.0 0.2 .
1 40 VAL 5 48 50 27 54.0 0.2 .
1 41 GLU 5 22 26 12 46.2 -0.3 .
1 42 VAL 5 55 42 25 59.5 0.5 .
1 43 PHE 7 12 13 9 69.2 1.1 >sigma
1 44 GLU 5 27 25 19 76.0 1.5 >sigma
1 45 SER 4 20 28 11 39.3 -0.7 .
1 46 ARG 7 21 13 11 84.6 2.1 >sigma
1 47 GLY 3 17 11 8 72.7 1.3 >sigma
1 48 MET 6 39 30 16 53.3 0.1 .
1 49 GLN 7 19 16 10 62.5 0.7 .
1 50 VAL 5 66 37 32 86.5 2.2 >sigma
1 51 CYS 4 50 24 18 75.0 1.5 >sigma
1 52 GLU 5 37 25 14 56.0 0.3 .
1 53 GLU 5 40 26 20 76.9 1.6 >sigma
1 54 ALA 3 68 35 27 77.1 1.6 >sigma
1 55 LEU 7 70 37 22 59.5 0.5 .
1 56 LYS 7 53 37 24 64.9 0.8 .
1 57 VAL 5 64 50 34 68.0 1.0 >sigma
1 58 LEU 7 69 77 32 41.6 -0.6 .
1 59 ARG 7 37 20 15 75.0 1.5 >sigma
1 60 GLN 7 29 24 16 66.7 1.0 .
1 61 SER 4 30 24 16 66.7 1.0 .
1 62 ARG 7 15 14 5 35.7 -1.0 .
1 63 ARG 7 31 40 11 27.5 -1.5 >sigma
1 64 ARG 7 21 8 3 37.5 -0.8 .
1 65 PRO 5 17 24 9 37.5 -0.8 .
1 66 VAL 5 49 39 20 51.3 0.0 .
1 67 ARG 7 30 11 7 63.6 0.8 .
1 68 GLY 3 22 21 8 38.1 -0.8 .
1 69 LEU 7 55 26 20 76.9 1.6 >sigma
1 70 LEU 7 55 63 21 33.3 -1.1 >sigma
1 71 HIS 6 32 22 14 63.6 0.8 .
1 72 VAL 5 77 52 27 51.9 0.0 .
1 73 SER 4 33 24 14 58.3 0.4 .
1 74 GLY 3 31 28 16 57.1 0.4 .
1 75 ASP 4 24 17 11 64.7 0.8 .
1 76 GLY 3 25 21 13 61.9 0.7 .
1 77 LEU 7 60 55 21 38.2 -0.8 .
1 78 ARG 7 37 35 16 45.7 -0.3 .
1 79 VAL 5 74 54 30 55.6 0.3 .
1 80 VAL 5 55 31 22 71.0 1.2 >sigma
1 81 ASP 4 35 33 20 60.6 0.6 .
1 82 ASP 4 39 17 11 64.7 0.8 .
1 83 GLU 5 27 14 12 85.7 2.1 >sigma
1 84 THR 4 24 14 10 71.4 1.3 >sigma
1 85 LYS 7 32 19 13 68.4 1.1 >sigma
1 86 GLY 3 20 10 9 90.0 2.4 >sigma
1 87 LEU 7 41 39 18 46.2 -0.3 .
1 88 ILE 6 54 45 28 62.2 0.7 .
1 89 VAL 5 60 36 22 61.1 0.6 .
1 90 ASP 4 12 20 9 45.0 -0.4 .
1 91 GLN 7 13 16 6 37.5 -0.8 .
1 92 THR 4 28 25 16 64.0 0.8 .
1 93 ILE 6 68 65 31 47.7 -0.2 .
1 94 GLU 5 23 19 13 68.4 1.1 >sigma
1 95 LYS 7 15 17 9 52.9 0.1 .
1 96 VAL 5 40 34 14 41.2 -0.6 .
1 97 SER 4 15 20 8 40.0 -0.7 .
1 98 PHE 7 22 24 8 33.3 -1.1 >sigma
1 99 CYS 4 19 28 9 32.1 -1.2 >sigma
1 100 ALA 3 32 27 16 59.3 0.5 .
1 101 PRO 5 5 26 3 11.5 -2.5 >sigma
1 102 ASP 4 13 16 4 25.0 -1.6 >sigma
1 103 ARG 7 22 11 6 54.5 0.2 .
1 104 ASN 6 17 6 5 83.3 2.0 >sigma
1 105 HIS 6 21 10 7 70.0 1.2 >sigma
1 106 GLU 5 22 12 6 50.0 -0.1 .
1 107 ARG 7 37 25 12 48.0 -0.2 .
1 108 GLY 3 19 14 5 35.7 -1.0 .
1 109 PHE 7 19 40 9 22.5 -1.8 >sigma
1 110 SER 4 35 23 12 52.2 0.1 .
1 111 TYR 6 46 52 15 28.8 -1.4 >sigma
1 112 ILE 6 63 43 24 55.8 0.3 .
1 113 CYS 4 33 21 11 52.4 0.1 .
1 114 ARG 7 17 23 6 26.1 -1.6 >sigma
1 115 ASP 4 17 16 7 43.8 -0.5 .
1 116 GLY 3 10 7 5 71.4 1.3 >sigma
1 117 THR 4 11 6 5 83.3 2.0 >sigma
1 118 THR 4 32 21 14 66.7 1.0 .
1 119 ARG 7 16 20 9 45.0 -0.4 .
1 120 ARG 7 33 38 15 39.5 -0.7 .
1 121 TRP 10 26 40 12 30.0 -1.3 >sigma
1 122 MET 6 62 40 26 65.0 0.9 .
1 123 CYS 4 23 29 13 44.8 -0.4 .
1 124 HIS 6 27 37 15 40.5 -0.7 .
1 125 GLY 3 36 30 12 40.0 -0.7 .
1 126 PHE 7 40 45 14 31.1 -1.2 >sigma
1 127 LEU 7 44 28 14 50.0 -0.1 .
1 128 ALA 3 42 35 19 54.3 0.2 .
1 129 CYS 4 30 28 14 50.0 -0.1 .
1 130 LYS 7 22 27 11 40.7 -0.6 .
1 131 ASP 4 22 15 9 60.0 0.5 .
1 132 SER 4 24 17 10 58.8 0.5 .
1 133 GLY 3 15 20 10 50.0 -0.1 .
1 134 GLU 5 21 20 8 40.0 -0.7 .
1 135 ARG 7 18 39 6 15.4 -2.2 >sigma
1 136 LEU 7 46 63 22 34.9 -1.0 >sigma
1 137 SER 4 20 26 8 30.8 -1.3 >sigma
1 138 HIS 6 18 17 9 52.9 0.1 .
1 139 ALA 3 44 29 20 69.0 1.1 >sigma
1 140 VAL 5 58 47 24 51.1 -0.0 .
1 141 GLY 3 21 18 9 50.0 -0.1 .
1 142 CYS 4 33 19 12 63.2 0.7 .
1 143 ALA 3 44 44 24 54.5 0.2 .
1 144 PHE 7 36 55 15 27.3 -1.5 >sigma
1 145 ALA 3 26 19 14 73.7 1.4 >sigma
1 146 VAL 5 38 27 13 48.1 -0.2 .
1 147 CYS 4 19 22 7 31.8 -1.2 >sigma
1 148 LEU 7 33 44 15 34.1 -1.1 >sigma
1 149 GLU 5 16 14 7 50.0 -0.1 .
1 150 ARG 7 10 10 5 50.0 -0.1 .
1 151 LYS 7 19 20 6 30.0 -1.3 >sigma
1 152 GLN 7 14 13 4 30.8 -1.3 >sigma
1 153 ARG 7 24 34 12 35.3 -1.0 .
1 154 ARG 7 10 7 3 42.9 -0.5 .
1 155 THR 4 14 18 6 33.3 -1.1 >sigma
1 156 ARG 7 7 9 4 44.4 -0.4 .
1 157 ALA 3 5 8 4 50.0 -0.1 .
1 158 ALA 3 7 7 4 57.1 0.4 .
1 159 ALA 3 2 4 2 50.0 -0.1 .
2 1 ALA 3 11 9 5 55.6 0.3 .
2 2 TYR 6 15 29 8 27.6 -1.5 >sigma
2 3 ILE 6 28 54 16 29.6 -1.3 >sigma
2 4 GLY 3 16 20 6 30.0 -1.3 >sigma
2 5 PRO 5 18 29 7 24.1 -1.7 >sigma
2 7 LEU 7 16 24 8 33.3 -1.1 >sigma
stop_
save_