Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594287 | 2rui RC | 11570 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rui
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 163
_NOE_completeness_stats.Total_atom_count 2492
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 853
_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 38.4
_NOE_completeness_stats.Constraint_unexpanded_count 1629
_NOE_completeness_stats.Constraint_count 1629
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2094
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 198
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1431
_NOE_completeness_stats.Constraint_expected_count 2094
_NOE_completeness_stats.Constraint_matched_count 805
_NOE_completeness_stats.Constraint_unmatched_count 626
_NOE_completeness_stats.Constraint_exp_nonobs_count 1289
_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 449 649 270 41.6 0.6 .
medium-range 235 393 124 31.6 0.1 .
long-range 747 984 411 41.8 0.6 .
intermolecular 0 68 0 0.0 -1.3 >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 10 8 0 0 0 2 3 2 1 0 . 0 80.0 80.0
shell 2.00 2.50 239 141 0 14 41 42 12 0 13 12 . 7 59.0 59.8
shell 2.50 3.00 351 197 0 2 10 41 39 20 25 31 . 29 56.1 57.7
shell 3.00 3.50 551 182 0 1 5 20 36 14 35 31 . 40 33.0 45.9
shell 3.50 4.00 943 277 0 0 1 21 28 41 45 68 . 73 29.4 38.4
shell 4.00 4.50 1476 271 0 0 0 7 15 46 47 60 . 96 18.4 30.1
shell 4.50 5.00 2066 208 0 0 0 1 2 25 49 55 . 76 10.1 22.8
shell 5.00 5.50 2434 100 0 0 0 0 0 3 18 45 . 34 4.1 17.1
shell 5.50 6.00 2716 33 0 0 0 0 0 1 2 16 . 14 1.2 13.1
shell 6.00 6.50 3040 14 0 0 0 0 0 0 1 3 . 10 0.5 10.4
shell 6.50 7.00 3598 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 7.00 7.50 3759 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 7.50 8.00 4144 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.00 8.50 4551 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 4956 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 34834 1431 0 17 57 134 135 152 236 321 . 379 . .
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 -1.9 >sigma
1 2 SER 4 0 6 0 0.0 -1.9 >sigma
1 3 HIS 6 0 8 0 0.0 -1.9 >sigma
1 4 MET 6 2 7 2 28.6 -0.5 .
1 5 ASP 4 5 12 5 41.7 0.2 .
1 6 ALA 3 3 10 3 30.0 -0.4 .
1 7 SER 4 7 20 4 20.0 -0.9 .
1 8 LYS 7 4 18 2 11.1 -1.4 >sigma
1 9 ILE 6 18 19 7 36.8 -0.1 .
1 10 ASP 4 8 6 4 66.7 1.4 >sigma
1 11 GLN 7 11 17 4 23.5 -0.8 .
1 12 PRO 5 9 23 4 17.4 -1.1 >sigma
1 13 ASP 4 10 17 8 47.1 0.4 .
1 14 LEU 7 8 27 6 22.2 -0.8 .
1 15 ALA 3 10 20 5 25.0 -0.7 .
1 16 GLU 5 10 30 8 26.7 -0.6 .
1 17 VAL 5 12 47 10 21.3 -0.9 .
1 18 ALA 3 6 16 4 25.0 -0.7 .
1 19 ASN 6 10 16 7 43.8 0.3 .
1 20 ALA 3 9 16 7 43.8 0.3 .
1 21 SER 4 5 3 3 100.0 3.1 >sigma
1 22 LEU 7 15 15 5 33.3 -0.3 .
1 23 ASP 4 14 13 7 53.8 0.8 .
1 24 LYS 7 9 36 6 16.7 -1.1 >sigma
1 25 LYS 7 10 26 4 15.4 -1.2 >sigma
1 26 GLN 7 16 15 7 46.7 0.4 .
1 27 VAL 5 23 37 17 45.9 0.4 .
1 28 ILE 6 25 32 11 34.4 -0.2 .
1 29 GLY 3 11 20 6 30.0 -0.4 .
1 30 ARG 7 32 25 19 76.0 1.9 >sigma
1 31 ILE 6 33 54 19 35.2 -0.2 .
1 32 SER 4 30 26 11 42.3 0.2 .
1 33 ILE 6 51 63 34 54.0 0.8 .
1 34 PRO 5 23 18 14 77.8 2.0 >sigma
1 35 SER 4 14 18 10 55.6 0.8 .
1 36 VAL 5 34 42 16 38.1 -0.0 .
1 37 SER 4 15 9 8 88.9 2.5 >sigma
1 38 LEU 7 30 44 18 40.9 0.1 .
1 39 GLU 5 18 16 10 62.5 1.2 >sigma
1 40 LEU 7 24 44 14 31.8 -0.3 .
1 41 PRO 5 28 31 15 48.4 0.5 .
1 42 VAL 5 30 41 17 41.5 0.1 .
1 43 LEU 7 43 45 23 51.1 0.6 .
1 44 LYS 7 18 25 8 32.0 -0.3 .
1 45 SER 4 0 14 0 0.0 -1.9 >sigma
1 46 SER 4 11 17 4 23.5 -0.8 .
1 47 THR 4 18 25 12 48.0 0.5 .
1 48 GLU 5 16 16 9 56.3 0.9 .
1 49 LYS 7 11 21 8 38.1 -0.0 .
1 50 ASN 6 23 38 13 34.2 -0.2 .
1 51 LEU 7 22 38 12 31.6 -0.4 .
1 52 LEU 7 12 38 8 21.1 -0.9 .
1 53 SER 4 11 18 5 27.8 -0.5 .
1 54 GLY 3 12 23 7 30.4 -0.4 .
1 55 ALA 3 21 31 10 32.3 -0.3 .
1 56 ALA 3 26 34 14 41.2 0.1 .
1 57 THR 4 31 27 17 63.0 1.2 >sigma
1 58 VAL 5 20 48 14 29.2 -0.5 .
1 59 LYS 7 11 35 6 17.1 -1.1 >sigma
1 60 GLU 5 11 10 4 40.0 0.1 .
1 61 ASN 6 8 10 3 30.0 -0.4 .
1 62 GLN 7 21 32 13 40.6 0.1 .
1 63 VAL 5 28 22 14 63.6 1.2 >sigma
1 64 MET 6 34 34 20 58.8 1.0 >sigma
1 65 GLY 3 12 14 4 28.6 -0.5 .
1 66 LYS 7 24 18 11 61.1 1.1 >sigma
1 67 GLY 3 16 8 6 75.0 1.8 >sigma
1 68 ASN 6 18 22 10 45.5 0.3 .
1 69 TYR 6 55 44 29 65.9 1.4 >sigma
1 70 ALA 3 27 25 15 60.0 1.1 >sigma
1 71 LEU 7 35 55 27 49.1 0.5 .
1 72 ALA 3 25 29 13 44.8 0.3 .
1 73 GLY 3 10 19 7 36.8 -0.1 .
1 74 HIS 6 7 16 0 0.0 -1.9 >sigma
1 75 ASN 6 0 27 0 0.0 -1.9 >sigma
1 76 MET 6 13 44 11 25.0 -0.7 .
1 77 SER 4 6 20 3 15.0 -1.2 >sigma
1 78 LYS 7 17 36 7 19.4 -1.0 .
1 79 LYS 7 16 9 7 77.8 2.0 >sigma
1 80 GLY 3 10 8 4 50.0 0.6 .
1 81 VAL 5 33 55 16 29.1 -0.5 .
1 82 LEU 7 25 39 10 25.6 -0.6 .
1 83 PHE 7 38 63 30 47.6 0.4 .
1 84 SER 4 15 22 9 40.9 0.1 .
1 85 ASP 4 20 15 8 53.3 0.7 .
1 86 ILE 6 41 48 25 52.1 0.7 .
1 87 ALA 3 17 15 6 40.0 0.1 .
1 88 SER 4 13 13 6 46.2 0.4 .
1 89 LEU 7 36 55 19 34.5 -0.2 .
1 90 LYS 7 10 12 6 50.0 0.6 .
1 91 LYS 7 23 17 10 58.8 1.0 >sigma
1 92 GLY 3 11 11 6 54.5 0.8 .
1 93 ASP 4 17 26 9 34.6 -0.2 .
1 94 LYS 7 19 23 8 34.8 -0.2 .
1 95 ILE 6 46 58 29 50.0 0.6 .
1 96 TYR 6 43 35 23 65.7 1.4 >sigma
1 97 LEU 7 43 48 19 39.6 0.0 .
1 98 TYR 6 40 36 20 55.6 0.8 .
1 99 ASP 4 21 25 11 44.0 0.3 .
1 100 ASN 6 15 11 5 45.5 0.3 .
1 101 GLU 5 18 19 8 42.1 0.2 .
1 102 ASN 6 31 31 17 54.8 0.8 .
1 103 GLU 5 23 22 15 68.2 1.5 >sigma
1 104 TYR 6 43 46 20 43.5 0.2 .
1 105 GLU 5 22 22 11 50.0 0.6 .
1 106 TYR 6 52 65 37 56.9 0.9 .
1 107 ALA 3 25 23 14 60.9 1.1 >sigma
1 108 VAL 5 45 55 28 50.9 0.6 .
1 109 THR 4 19 20 11 55.0 0.8 .
1 110 GLY 3 14 15 6 40.0 0.1 .
1 111 VAL 5 17 20 7 35.0 -0.2 .
1 112 SER 4 14 14 8 57.1 0.9 .
1 113 GLU 5 13 16 7 43.8 0.3 .
1 114 VAL 5 16 43 11 25.6 -0.6 .
1 115 THR 4 11 23 8 34.8 -0.2 .
1 116 PRO 5 10 33 8 24.2 -0.7 .
1 117 ASP 4 6 13 4 30.8 -0.4 .
1 118 LYS 7 14 37 8 21.6 -0.8 .
1 119 TRP 10 2 15 0 0.0 -1.9 >sigma
1 120 GLU 5 5 18 4 22.2 -0.8 .
1 121 VAL 5 16 44 9 20.5 -0.9 .
1 122 VAL 5 16 44 13 29.5 -0.5 .
1 123 GLU 5 14 17 9 52.9 0.7 .
1 124 ASP 4 11 15 7 46.7 0.4 .
1 125 HIS 6 6 22 5 22.7 -0.8 .
1 126 GLY 3 8 9 6 66.7 1.4 >sigma
1 127 LYS 7 18 26 9 34.6 -0.2 .
1 128 ASP 4 24 20 11 55.0 0.8 .
1 129 GLU 5 30 28 15 53.6 0.7 .
1 130 ILE 6 47 56 29 51.8 0.7 .
1 131 THR 4 37 38 24 63.2 1.2 >sigma
1 132 LEU 7 25 52 17 32.7 -0.3 .
1 133 ILE 6 20 49 14 28.6 -0.5 .
1 134 THR 4 12 23 8 34.8 -0.2 .
1 135 CYS 4 0 19 0 0.0 -1.9 >sigma
1 136 VAL 5 15 26 8 30.8 -0.4 .
1 137 SER 4 6 22 5 22.7 -0.8 .
1 138 VAL 5 8 18 5 27.8 -0.5 .
1 139 LYS 7 5 14 3 21.4 -0.9 .
1 140 ASP 4 5 14 3 21.4 -0.9 .
1 141 ASN 6 0 7 0 0.0 -1.9 >sigma
1 142 SER 4 0 9 0 0.0 -1.9 >sigma
1 143 LYS 7 10 16 3 18.8 -1.0 .
1 144 ARG 7 7 43 5 11.6 -1.3 >sigma
1 145 TYR 6 22 28 10 35.7 -0.1 .
1 146 VAL 5 17 43 9 20.9 -0.9 .
1 147 VAL 5 27 50 19 38.0 -0.0 .
1 148 ALA 3 22 22 15 68.2 1.5 >sigma
1 149 GLY 3 16 21 10 47.6 0.4 .
1 150 ASP 4 18 17 12 70.6 1.6 >sigma
1 151 LEU 7 46 46 27 58.7 1.0 >sigma
1 152 VAL 5 23 25 9 36.0 -0.1 .
1 153 GLY 3 14 18 8 44.4 0.3 .
1 154 THR 4 29 19 15 78.9 2.0 >sigma
1 155 LYS 7 12 11 7 63.6 1.2 >sigma
1 156 ALA 3 12 13 10 76.9 1.9 >sigma
1 157 LYS 7 6 16 4 25.0 -0.7 .
1 158 LYS 7 1 5 1 20.0 -0.9 .
2 2 LEU 7 0 40 0 0.0 -1.9 >sigma
2 3 PRO 5 0 28 0 0.0 -1.9 >sigma
2 4 ALA 3 0 18 0 0.0 -1.9 >sigma
stop_
save_