Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562160 | 2m72 RC | 19169 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m72
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 156
_NOE_completeness_stats.Total_atom_count 2386
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 838
_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 42.9
_NOE_completeness_stats.Constraint_unexpanded_count 2224
_NOE_completeness_stats.Constraint_count 2236
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2306
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 92
_NOE_completeness_stats.Constraint_intraresidue_count 489
_NOE_completeness_stats.Constraint_surplus_count 51
_NOE_completeness_stats.Constraint_observed_count 1604
_NOE_completeness_stats.Constraint_expected_count 2266
_NOE_completeness_stats.Constraint_matched_count 971
_NOE_completeness_stats.Constraint_unmatched_count 633
_NOE_completeness_stats.Constraint_exp_nonobs_count 1295
_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 566 654 401 61.3 1.0 >sigma
medium-range 364 494 194 39.3 -0.3 .
long-range 674 1118 376 33.6 -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 22 11 0 0 0 0 3 0 6 1 . 1 50.0 50.0
shell 2.00 2.50 246 164 0 0 5 57 37 0 41 19 . 5 66.7 65.3
shell 2.50 3.00 390 220 0 0 1 32 87 0 71 24 . 5 56.4 60.0
shell 3.00 3.50 631 273 0 0 0 14 80 0 106 39 . 34 43.3 51.8
shell 3.50 4.00 977 303 0 0 0 5 50 0 155 44 . 49 31.0 42.9
shell 4.00 4.50 1563 279 0 0 0 1 19 0 143 61 . 55 17.9 32.6
shell 4.50 5.00 2116 183 0 0 0 0 1 0 67 64 . 51 8.6 24.1
shell 5.00 5.50 2602 113 0 0 0 0 0 0 26 46 . 41 4.3 18.1
shell 5.50 6.00 3053 43 0 0 0 0 0 0 0 15 . 28 1.4 13.7
shell 6.00 6.50 3246 15 0 0 0 0 0 0 0 0 . 15 0.5 10.8
shell 6.50 7.00 3656 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 7.00 7.50 3994 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 7.50 8.00 4519 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.00 8.50 4769 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.50 9.00 5128 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 36912 1604 0 0 6 109 277 0 615 313 . 284 . .
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 4 ASN 6 5 5 4 80.0 2.1 >sigma
1 5 THR 4 11 25 7 28.0 -1.0 .
1 6 TYR 6 26 30 15 50.0 0.3 .
1 7 ALA 3 17 33 13 39.4 -0.3 .
1 8 GLN 7 8 27 2 7.4 -2.2 >sigma
1 9 LEU 7 20 48 9 18.8 -1.5 >sigma
1 10 PRO 5 18 24 10 41.7 -0.2 .
1 11 ALA 3 18 15 11 73.3 1.7 >sigma
1 12 VAL 5 38 40 21 52.5 0.4 .
1 13 SER 4 19 14 11 78.6 2.0 >sigma
1 14 LEU 7 43 51 28 54.9 0.6 .
1 15 LYS 7 30 37 18 48.6 0.2 .
1 16 ASN 6 30 41 26 63.4 1.1 >sigma
1 17 ILE 6 18 36 10 27.8 -1.0 .
1 18 GLU 5 15 25 9 36.0 -0.5 .
1 19 GLY 3 16 13 11 84.6 2.3 >sigma
1 20 LYS 7 22 27 15 55.6 0.6 .
1 21 THR 4 28 23 16 69.6 1.4 >sigma
1 22 VAL 5 36 41 19 46.3 0.1 .
1 23 GLN 7 34 32 18 56.3 0.7 .
1 24 THR 4 43 40 26 65.0 1.2 >sigma
1 25 ASN 6 24 23 14 60.9 0.9 .
1 26 LYS 7 19 29 10 34.5 -0.6 .
1 27 LEU 7 19 34 8 23.5 -1.2 >sigma
1 28 GLU 5 18 15 9 60.0 0.9 .
1 29 ASN 6 17 26 9 34.6 -0.6 .
1 30 ALA 3 13 14 7 50.0 0.3 .
1 31 GLY 3 9 13 7 53.8 0.5 .
1 32 LYS 7 12 24 8 33.3 -0.7 .
1 33 PRO 5 14 40 7 17.5 -1.6 >sigma
1 34 MET 6 31 49 19 38.8 -0.4 .
1 35 ILE 6 24 63 13 20.6 -1.4 >sigma
1 36 ILE 6 32 56 19 33.9 -0.6 .
1 37 SER 4 24 23 11 47.8 0.2 .
1 38 PHE 7 36 68 27 39.7 -0.3 .
1 39 PHE 7 34 50 22 44.0 -0.1 .
1 40 ALA 3 19 23 11 47.8 0.2 .
1 41 THR 4 14 27 10 37.0 -0.5 .
1 42 ASN 6 6 8 5 62.5 1.0 >sigma
1 43 CYS 4 10 12 6 50.0 0.3 .
1 44 LYS 7 4 11 3 27.3 -1.0 >sigma
1 45 PRO 5 9 11 4 36.4 -0.5 .
1 46 CYS 4 5 13 4 30.8 -0.8 .
1 47 LEU 7 24 43 12 27.9 -1.0 .
1 48 ARG 7 11 22 7 31.8 -0.8 .
1 49 GLU 5 13 40 9 22.5 -1.3 >sigma
1 50 LEU 7 30 57 22 38.6 -0.4 .
1 51 LYS 7 14 23 8 34.8 -0.6 .
1 52 ALA 3 21 22 12 54.5 0.6 .
1 53 ILE 6 45 60 30 50.0 0.3 .
1 54 GLN 7 21 28 15 53.6 0.5 .
1 55 GLU 5 16 20 11 55.0 0.6 .
1 56 VAL 5 32 30 19 63.3 1.1 >sigma
1 57 TYR 6 44 39 29 74.4 1.7 >sigma
1 58 ALA 3 20 15 13 86.7 2.4 >sigma
1 59 ASP 4 16 19 15 78.9 2.0 >sigma
1 60 TRP 10 54 68 35 51.5 0.4 .
1 61 GLN 7 34 34 21 61.8 1.0 .
1 62 ASP 4 16 13 11 84.6 2.3 >sigma
1 63 GLU 5 13 10 9 90.0 2.6 >sigma
1 64 THR 4 19 29 10 34.5 -0.6 .
1 65 GLY 3 15 19 10 52.6 0.5 .
1 66 VAL 5 31 59 19 32.2 -0.7 .
1 67 ARG 7 21 32 9 28.1 -1.0 .
1 68 LEU 7 42 56 24 42.9 -0.1 .
1 69 ILE 6 35 55 21 38.2 -0.4 .
1 70 ALA 3 34 27 17 63.0 1.1 >sigma
1 71 VAL 5 41 54 27 50.0 0.3 .
1 72 SER 4 16 28 11 39.3 -0.3 .
1 73 ILE 6 22 51 11 21.6 -1.4 >sigma
1 74 ASP 4 9 26 6 23.1 -1.3 >sigma
1 75 GLU 5 11 15 7 46.7 0.1 .
1 76 GLY 3 10 14 8 57.1 0.7 .
1 77 GLN 7 10 14 8 57.1 0.7 .
1 78 ASN 6 12 19 8 42.1 -0.2 .
1 79 ALA 3 27 34 13 38.2 -0.4 .
1 80 GLN 7 10 14 6 42.9 -0.1 .
1 81 LYS 7 8 22 6 27.3 -1.0 >sigma
1 82 VAL 5 44 59 27 45.8 0.1 .
1 83 LYS 7 22 41 11 26.8 -1.1 >sigma
1 84 PRO 5 14 22 9 40.9 -0.2 .
1 85 LEU 7 31 43 16 37.2 -0.4 .
1 86 ALA 3 26 31 12 38.7 -0.4 .
1 87 ASP 4 9 13 7 53.8 0.5 .
1 88 GLY 3 4 11 4 36.4 -0.5 .
1 89 ASN 6 15 22 10 45.5 0.0 .
1 90 GLY 3 4 10 4 40.0 -0.3 .
1 91 TRP 10 43 62 25 40.3 -0.3 .
1 92 GLU 5 6 7 4 57.1 0.7 .
1 93 TYR 6 35 46 24 52.2 0.4 .
1 94 GLU 5 18 23 11 47.8 0.2 .
1 95 VAL 5 29 48 19 39.6 -0.3 .
1 96 LEU 7 36 53 18 34.0 -0.6 .
1 97 LEU 7 28 39 12 30.8 -0.8 .
1 98 ASP 4 21 23 12 52.2 0.4 .
1 99 SER 4 16 14 5 35.7 -0.5 .
1 100 ASN 6 10 14 9 64.3 1.1 >sigma
1 101 GLY 3 7 19 5 26.3 -1.1 >sigma
1 102 ASP 4 14 19 8 42.1 -0.2 .
1 103 PHE 7 45 71 34 47.9 0.2 .
1 104 LYS 7 25 50 12 24.0 -1.2 >sigma
1 105 ARG 7 11 19 8 42.1 -0.2 .
1 106 ALA 3 24 20 13 65.0 1.2 >sigma
1 107 MET 6 23 43 11 25.6 -1.1 >sigma
1 108 ASN 6 10 10 5 50.0 0.3 .
1 109 VAL 5 41 42 23 54.8 0.6 .
1 110 SER 4 10 8 6 75.0 1.8 >sigma
1 111 LEU 7 18 22 8 36.4 -0.5 .
1 112 ILE 6 20 36 13 36.1 -0.5 .
1 113 PRO 5 6 31 5 16.1 -1.7 >sigma
1 114 ALA 3 29 35 25 71.4 1.6 >sigma
1 115 VAL 5 32 48 15 31.3 -0.8 .
1 116 PHE 7 47 57 23 40.4 -0.3 .
1 117 ILE 6 54 67 27 40.3 -0.3 .
1 118 VAL 5 38 51 21 41.2 -0.2 .
1 119 ASP 4 28 30 16 53.3 0.5 .
1 120 GLY 3 11 18 8 44.4 -0.0 .
1 121 ASN 6 13 13 9 69.2 1.4 >sigma
1 122 GLY 3 12 22 9 40.9 -0.2 .
1 123 LYS 7 21 29 13 44.8 -0.0 .
1 124 ILE 6 31 51 17 33.3 -0.7 .
1 125 VAL 5 20 39 13 33.3 -0.7 .
1 126 TYR 6 44 51 28 54.9 0.6 .
1 127 ASN 6 28 16 14 87.5 2.5 >sigma
1 128 HIS 6 20 18 9 50.0 0.3 .
1 129 THR 4 16 22 11 50.0 0.3 .
1 130 GLY 3 6 19 5 26.3 -1.1 >sigma
1 131 TYR 6 27 45 13 28.9 -0.9 .
1 132 THR 4 24 16 9 56.3 0.7 .
1 133 GLU 5 12 19 10 52.6 0.5 .
1 134 GLY 3 5 12 5 41.7 -0.2 .
1 135 GLY 3 14 21 9 42.9 -0.1 .
1 136 GLU 5 20 20 11 55.0 0.6 .
1 137 ALA 3 22 15 11 73.3 1.7 >sigma
1 138 GLU 5 21 26 17 65.4 1.2 >sigma
1 139 LEU 7 31 57 23 40.4 -0.3 .
1 140 ILE 6 41 43 24 55.8 0.6 .
1 141 LYS 7 21 26 14 53.8 0.5 .
1 142 LYS 7 28 52 17 32.7 -0.7 .
1 143 VAL 5 35 53 22 41.5 -0.2 .
1 144 ARG 7 28 27 16 59.3 0.8 .
1 145 GLU 5 12 30 11 36.7 -0.5 .
1 146 LEU 7 29 42 16 38.1 -0.4 .
1 147 VAL 5 14 20 8 40.0 -0.3 .
1 148 LYS 7 8 16 7 43.8 -0.1 .
1 149 GLU 5 6 11 5 45.5 0.0 .
1 150 GLY 3 4 9 4 44.4 -0.0 .
1 151 HIS 6 3 8 3 37.5 -0.4 .
1 152 HIS 6 0 8 0 0.0 -2.6 >sigma
1 153 HIS 6 0 8 0 0.0 -2.6 >sigma
1 154 HIS 6 0 8 0 0.0 -2.6 >sigma
1 155 HIS 6 2 9 2 22.2 -1.3 >sigma
1 156 HIS 6 1 4 1 25.0 -1.2 >sigma
stop_
save_