Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602280 | 5iay RC | 30019 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5iay
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2697
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 941
_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 55.5
_NOE_completeness_stats.Constraint_unexpanded_count 3056
_NOE_completeness_stats.Constraint_count 3062
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2118
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 118
_NOE_completeness_stats.Constraint_intraresidue_count 450
_NOE_completeness_stats.Constraint_surplus_count 68
_NOE_completeness_stats.Constraint_observed_count 2426
_NOE_completeness_stats.Constraint_expected_count 2063
_NOE_completeness_stats.Constraint_matched_count 1144
_NOE_completeness_stats.Constraint_unmatched_count 1282
_NOE_completeness_stats.Constraint_exp_nonobs_count 919
_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 867 672 417 62.1 0.6 .
medium-range 457 339 204 60.2 0.5 .
long-range 1077 973 519 53.3 0.3 .
intermolecular 25 79 4 5.1 -1.4 >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 11 9 0 1 0 2 0 0 6 0 . 0 81.8 81.8
shell 2.00 2.50 275 219 0 7 0 97 0 0 105 0 . 10 79.6 79.7
shell 2.50 3.00 360 247 0 2 0 64 0 0 163 0 . 18 68.6 73.5
shell 3.00 3.50 517 278 0 0 0 31 0 0 209 0 . 38 53.8 64.7
shell 3.50 4.00 900 391 0 0 0 11 0 0 301 0 . 79 43.4 55.5
shell 4.00 4.50 1462 501 0 0 0 2 0 0 392 0 . 107 34.3 46.7
shell 4.50 5.00 2057 431 0 0 0 0 0 0 254 0 . 177 21.0 37.2
shell 5.00 5.50 2321 203 0 0 0 0 0 0 53 0 . 150 8.7 28.8
shell 5.50 6.00 2777 97 0 0 0 0 0 0 9 0 . 88 3.5 22.2
shell 6.00 6.50 3117 31 0 0 0 0 0 0 1 0 . 30 1.0 17.4
shell 6.50 7.00 3527 9 0 0 0 0 0 0 0 0 . 9 0.3 13.9
shell 7.00 7.50 3743 1 0 0 0 0 0 0 0 0 . 1 0.0 11.5
shell 7.50 8.00 4085 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6
shell 8.00 8.50 4614 1 0 0 0 0 0 0 1 0 . 0 0.0 8.1
shell 8.50 9.00 4787 1 0 0 0 0 0 0 1 0 . 0 0.0 7.0
sums . . 34553 2419 0 10 0 207 0 0 1,495 0 . 707 . .
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 LEU 7 14 16 9 56.3 0.1 .
1 2 TYR 6 46 45 26 57.8 0.2 .
1 3 LYS 7 45 24 19 79.2 1.2 >sigma
1 4 VAL 5 44 28 20 71.4 0.8 .
1 5 ASN 6 27 19 12 63.2 0.4 .
1 6 GLU 5 49 39 26 66.7 0.6 .
1 7 TYR 6 22 29 11 37.9 -0.8 .
1 8 VAL 5 61 49 31 63.3 0.4 .
1 9 ASP 4 21 25 11 44.0 -0.5 .
1 10 ALA 3 36 30 22 73.3 0.9 .
1 11 ARG 7 19 35 9 25.7 -1.3 >sigma
1 12 ASP 4 27 23 11 47.8 -0.3 .
1 13 THR 4 20 11 7 63.6 0.4 .
1 14 ASN 6 20 13 10 76.9 1.1 >sigma
1 15 MET 6 29 19 11 57.9 0.2 .
1 16 GLY 3 25 23 14 60.9 0.3 .
1 17 ALA 3 37 29 20 69.0 0.7 .
1 18 TRP 10 22 50 10 20.0 -1.6 >sigma
1 19 PHE 7 28 38 13 34.2 -0.9 .
1 20 GLU 5 7 21 1 4.8 -2.3 >sigma
1 21 ALA 3 32 25 17 68.0 0.6 .
1 22 GLN 7 35 22 16 72.7 0.9 .
1 23 VAL 5 68 61 39 63.9 0.4 .
1 24 VAL 5 37 37 20 54.1 -0.0 .
1 25 ARG 7 36 28 18 64.3 0.5 .
1 26 VAL 5 47 30 20 66.7 0.6 .
1 27 THR 4 27 17 13 76.5 1.0 >sigma
1 28 ARG 7 46 43 20 46.5 -0.4 .
1 29 LYS 7 23 16 9 56.3 0.1 .
1 30 ALA 3 30 11 8 72.7 0.9 .
1 31 PRO 5 27 27 12 44.4 -0.5 .
1 32 SER 4 21 11 8 72.7 0.9 .
1 33 ARG 7 18 14 8 57.1 0.1 .
1 34 ASP 4 13 12 6 50.0 -0.2 .
1 35 GLU 5 11 9 6 66.7 0.6 .
1 36 PRO 5 14 21 8 38.1 -0.8 .
1 37 CYS 4 5 7 4 57.1 0.1 .
1 38 SER 4 4 9 2 22.2 -1.5 >sigma
1 39 SER 4 5 8 3 37.5 -0.8 .
1 40 THR 4 8 8 5 62.5 0.4 .
1 41 SER 4 8 7 4 57.1 0.1 .
1 42 ARG 7 18 11 6 54.5 0.0 .
1 43 PRO 5 33 31 14 45.2 -0.4 .
1 44 ALA 3 26 15 8 53.3 -0.0 .
1 45 LEU 7 33 25 14 56.0 0.1 .
1 46 GLU 5 14 14 8 57.1 0.1 .
1 47 GLU 5 26 17 9 52.9 -0.1 .
1 48 ASP 4 25 25 13 52.0 -0.1 .
1 49 VAL 5 50 39 26 66.7 0.6 .
1 50 ILE 6 43 37 26 70.3 0.7 .
1 51 TYR 6 60 44 32 72.7 0.9 .
1 52 HIS 6 51 35 23 65.7 0.5 .
1 53 VAL 5 71 51 36 70.6 0.8 .
1 54 LYS 7 57 47 29 61.7 0.3 .
1 55 TYR 6 48 49 29 59.2 0.2 .
1 56 ASP 4 15 19 7 36.8 -0.8 .
1 57 ASP 4 18 21 9 42.9 -0.5 .
1 58 TYR 6 30 24 10 41.7 -0.6 .
1 59 PRO 5 14 15 7 46.7 -0.4 .
1 60 GLU 5 15 13 7 53.8 -0.0 .
1 61 ASN 6 27 24 18 75.0 1.0 .
1 62 GLY 3 17 10 7 70.0 0.7 .
1 63 VAL 5 36 30 17 56.7 0.1 .
1 64 VAL 5 45 34 25 73.5 0.9 .
1 65 GLN 7 39 22 17 77.3 1.1 >sigma
1 66 MET 6 46 35 22 62.9 0.4 .
1 67 ASN 6 32 30 16 53.3 -0.0 .
1 68 SER 4 23 21 13 61.9 0.4 .
1 69 ARG 7 15 18 8 44.4 -0.5 .
1 70 ASP 4 24 30 15 50.0 -0.2 .
1 71 VAL 5 59 47 32 68.1 0.6 .
1 72 ARG 7 21 33 10 30.3 -1.1 >sigma
1 73 ALA 3 30 20 16 80.0 1.2 >sigma
1 74 ARG 7 15 26 7 26.9 -1.3 >sigma
1 75 ALA 3 22 21 9 42.9 -0.5 .
1 76 ARG 7 11 10 1 10.0 -2.1 >sigma
1 77 THR 4 39 19 14 73.7 0.9 .
1 78 ILE 6 32 17 10 58.8 0.2 .
1 79 ILE 6 62 50 32 64.0 0.5 .
1 80 LYS 7 34 25 15 60.0 0.3 .
1 81 TRP 10 47 37 17 45.9 -0.4 .
1 82 GLN 7 27 26 13 50.0 -0.2 .
1 83 ASP 4 31 23 19 82.6 1.3 >sigma
1 84 LEU 7 45 50 19 38.0 -0.8 .
1 85 GLU 5 21 23 9 39.1 -0.7 .
1 86 VAL 5 30 25 15 60.0 0.3 .
1 87 GLY 3 17 10 6 60.0 0.3 .
1 88 GLN 7 44 28 18 64.3 0.5 .
1 89 VAL 5 33 26 20 76.9 1.1 >sigma
1 90 VAL 5 61 50 32 64.0 0.5 .
1 91 MET 6 19 39 8 20.5 -1.6 >sigma
1 92 LEU 7 51 38 23 60.5 0.3 .
1 93 ASN 6 12 20 7 35.0 -0.9 .
1 94 TYR 6 41 47 19 40.4 -0.7 .
1 95 ASN 6 35 37 17 45.9 -0.4 .
1 96 PRO 5 30 30 18 60.0 0.3 .
1 97 ASP 4 18 14 10 71.4 0.8 .
1 98 ASN 6 45 27 23 85.2 1.4 >sigma
1 99 PRO 5 12 18 4 22.2 -1.5 >sigma
1 100 LYS 7 25 17 10 58.8 0.2 .
1 101 GLU 5 31 25 13 52.0 -0.1 .
1 102 ARG 7 16 19 4 21.1 -1.6 >sigma
1 103 GLY 3 12 22 3 13.6 -1.9 >sigma
1 104 PHE 7 19 29 6 20.7 -1.6 >sigma
1 105 TRP 10 8 36 3 8.3 -2.2 >sigma
1 106 TYR 6 51 45 28 62.2 0.4 .
1 107 ASP 4 29 20 13 65.0 0.5 .
1 108 ALA 3 46 30 27 90.0 1.7 >sigma
1 109 GLU 5 37 27 20 74.1 0.9 .
1 110 ILE 6 67 55 29 52.7 -0.1 .
1 111 SER 4 34 18 13 72.2 0.8 .
1 112 ARG 7 45 27 23 85.2 1.4 >sigma
1 113 LYS 7 28 41 11 26.8 -1.3 >sigma
1 114 ARG 7 16 24 8 33.3 -1.0 .
1 115 GLU 5 36 17 16 94.1 1.9 >sigma
1 116 THR 4 32 23 17 73.9 0.9 .
1 117 ARG 7 8 12 3 25.0 -1.4 >sigma
1 118 THR 4 14 12 7 58.3 0.2 .
1 119 ALA 3 25 15 13 86.7 1.5 >sigma
1 120 ARG 7 25 27 15 55.6 0.1 .
1 121 GLU 5 29 21 10 47.6 -0.3 .
1 122 LEU 7 51 43 23 53.5 -0.0 .
1 123 TYR 6 64 44 29 65.9 0.5 .
1 124 ALA 3 55 30 27 90.0 1.7 >sigma
1 125 ASN 6 38 24 18 75.0 1.0 .
1 126 VAL 5 73 47 35 74.5 0.9 .
1 127 VAL 5 44 16 15 93.8 1.9 >sigma
1 128 LEU 7 82 47 36 76.6 1.0 >sigma
1 129 GLY 3 29 16 13 81.3 1.3 >sigma
1 130 ASP 4 16 9 6 66.7 0.6 .
1 131 ASP 4 26 17 13 76.5 1.0 >sigma
1 132 SER 4 41 14 12 85.7 1.5 >sigma
1 133 LEU 7 54 33 22 66.7 0.6 .
1 134 ASN 6 21 13 8 61.5 0.3 .
1 135 ASP 4 26 8 7 87.5 1.6 >sigma
1 136 CYS 4 27 18 11 61.1 0.3 .
1 137 ARG 7 21 15 12 80.0 1.2 >sigma
1 138 ILE 6 64 43 31 72.1 0.8 .
1 139 ILE 6 32 23 16 69.6 0.7 .
1 140 PHE 7 35 26 19 73.1 0.9 .
1 141 VAL 5 35 33 20 60.6 0.3 .
1 142 ASP 4 24 14 10 71.4 0.8 .
1 143 GLU 5 23 17 8 47.1 -0.3 .
1 144 VAL 5 41 31 17 54.8 0.0 .
1 145 PHE 7 29 38 12 31.6 -1.1 >sigma
1 146 LYS 7 51 31 17 54.8 0.0 .
1 147 ILE 6 29 40 13 32.5 -1.0 >sigma
1 148 GLU 5 31 19 14 73.7 0.9 .
1 149 ARG 7 22 17 11 64.7 0.5 .
1 150 PRO 5 25 24 17 70.8 0.8 .
1 151 GLY 3 15 13 8 61.5 0.3 .
1 152 GLU 5 11 7 5 71.4 0.8 .
2 1 THR 4 0 3 0 0.0 -2.6 >sigma
2 2 GLY 3 0 6 0 0.0 -2.6 >sigma
2 3 LYS 7 2 8 2 25.0 -1.4 >sigma
2 4 GLY 3 3 8 3 37.5 -0.8 .
2 5 LYS 7 6 10 4 40.0 -0.7 .
2 6 TRP 10 15 7 5 71.4 0.8 .
2 7 LYS 7 6 18 4 22.2 -1.5 >sigma
2 8 ARG 7 8 39 3 7.7 -2.2 >sigma
2 9 LYS 7 6 8 3 37.5 -0.8 .
2 10 SER 4 10 17 4 23.5 -1.5 >sigma
2 11 ALA 3 7 17 3 17.6 -1.7 >sigma
2 12 GLY 3 7 18 4 22.2 -1.5 >sigma
2 13 GLY 3 3 8 2 25.0 -1.4 >sigma
2 14 GLY 3 2 5 1 20.0 -1.6 >sigma
2 15 PRO 5 0 7 0 0.0 -2.6 >sigma
2 16 SER 4 0 4 0 0.0 -2.6 >sigma
stop_
save_