Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484537 | 2ifs RC | 15020 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ifs
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 169
_NOE_completeness_stats.Total_atom_count 1549
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 539
_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 24.9
_NOE_completeness_stats.Constraint_unexpanded_count 647
_NOE_completeness_stats.Constraint_count 647
_NOE_completeness_stats.Constraint_exp_unfiltered_count 697
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 98
_NOE_completeness_stats.Constraint_surplus_count 38
_NOE_completeness_stats.Constraint_observed_count 511
_NOE_completeness_stats.Constraint_expected_count 667
_NOE_completeness_stats.Constraint_matched_count 166
_NOE_completeness_stats.Constraint_unmatched_count 345
_NOE_completeness_stats.Constraint_exp_nonobs_count 501
_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 208 345 140 40.6 0.8 .
medium-range 138 90 24 26.7 0.2 .
long-range 165 232 2 0.9 -1.0 .
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 2 1 0 0 0 1 0 0 0 0 . 0 50.0 50.0
shell 2.00 2.50 122 57 0 4 36 10 1 4 1 1 . 0 46.7 46.8
shell 2.50 3.00 82 24 0 0 5 5 5 4 2 0 . 3 29.3 39.8
shell 3.00 3.50 173 37 0 0 2 6 11 6 4 1 . 7 21.4 31.4
shell 3.50 4.00 288 47 0 1 4 7 13 6 5 2 . 9 16.3 24.9
shell 4.00 4.50 524 74 0 1 4 7 15 22 2 4 . 19 14.1 20.2
shell 4.50 5.00 731 21 0 0 0 1 4 2 2 0 . 12 2.9 13.6
shell 5.00 5.50 834 18 0 0 0 2 3 1 2 1 . 9 2.2 10.1
shell 5.50 6.00 972 19 0 0 0 2 1 2 0 0 . 14 2.0 8.0
shell 6.00 6.50 1181 19 0 0 0 2 4 6 1 0 . 6 1.6 6.5
shell 6.50 7.00 1225 13 0 0 1 0 2 3 1 1 . 5 1.1 5.4
shell 7.00 7.50 1289 14 0 0 0 2 3 2 2 1 . 4 1.1 4.6
shell 7.50 8.00 1485 9 0 0 0 2 1 3 0 1 . 2 0.6 4.0
shell 8.00 8.50 1481 7 0 0 1 1 2 1 0 1 . 1 0.5 3.5
shell 8.50 9.00 1606 10 0 0 0 1 2 5 0 0 . 2 0.6 3.1
sums . . 11995 370 0 6 53 49 67 67 22 13 . 93 . .
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 -1.2 >sigma
1 2 SER 4 0 5 0 0.0 -1.2 >sigma
1 3 GLU 5 0 8 0 0.0 -1.2 >sigma
1 4 SER 4 0 9 0 0.0 -1.2 >sigma
1 5 ARG 7 0 9 0 0.0 -1.2 >sigma
1 6 PHE 7 5 12 0 0.0 -1.2 >sigma
1 7 TYR 6 14 11 5 45.5 0.8 .
1 8 PHE 7 19 18 7 38.9 0.5 .
1 9 HIS 6 13 16 6 37.5 0.4 .
1 10 PRO 5 2 20 1 5.0 -1.0 .
1 11 ILE 6 23 26 10 38.5 0.5 .
1 12 SER 4 11 13 5 38.5 0.5 .
1 13 ASP 4 9 15 5 33.3 0.2 .
1 14 LEU 7 40 24 13 54.2 1.1 >sigma
1 15 PRO 5 10 13 5 38.5 0.5 .
1 16 PRO 5 4 8 4 50.0 1.0 .
1 17 PRO 5 13 26 6 23.1 -0.2 .
1 18 GLU 5 9 10 7 70.0 1.8 >sigma
1 19 PRO 5 8 14 7 50.0 1.0 .
1 20 TYR 6 24 17 7 41.2 0.6 .
1 21 VAL 5 9 8 5 62.5 1.5 >sigma
1 22 GLN 7 15 11 9 81.8 2.3 >sigma
1 23 THR 4 6 7 4 57.1 1.3 >sigma
1 24 THR 4 3 6 2 33.3 0.2 .
1 25 LYS 7 13 10 5 50.0 1.0 .
1 26 SER 4 14 9 4 44.4 0.7 .
1 27 TYR 6 20 24 7 29.2 0.1 .
1 28 PRO 5 7 24 2 8.3 -0.8 .
1 29 SER 4 5 17 3 17.6 -0.4 .
1 30 LYS 7 12 18 8 44.4 0.7 .
1 31 LEU 7 12 14 7 50.0 1.0 .
1 32 ALA 3 8 10 5 50.0 1.0 .
1 33 ARG 7 2 8 1 12.5 -0.6 .
1 34 ASN 6 0 7 0 0.0 -1.2 >sigma
1 35 GLU 5 0 8 0 0.0 -1.2 >sigma
1 36 SER 4 0 7 0 0.0 -1.2 >sigma
1 37 ARG 7 0 6 0 0.0 -1.2 >sigma
1 68 TYR 6 2 5 0 0.0 -1.2 >sigma
1 69 ALA 3 3 2 1 50.0 1.0 .
1 70 ALA 3 7 3 3 100.0 3.1 >sigma
1 71 ASP 4 4 5 2 40.0 0.5 .
1 72 ARG 7 2 6 0 0.0 -1.2 >sigma
1 73 ASN 6 2 7 0 0.0 -1.2 >sigma
1 74 CYS 4 2 5 1 20.0 -0.3 .
1 75 MET 6 6 5 3 60.0 1.4 >sigma
1 76 TRP 10 7 5 3 60.0 1.4 >sigma
1 77 SER 4 4 2 1 50.0 1.0 .
1 78 LYS 7 5 4 2 50.0 1.0 .
1 79 LYS 7 4 6 3 50.0 1.0 .
1 80 CYS 4 4 7 2 28.6 0.0 .
1 81 SER 4 6 8 3 37.5 0.4 .
1 82 GLY 3 2 5 2 40.0 0.5 .
1 83 VAL 5 3 3 1 33.3 0.2 .
1 84 ALA 3 2 3 2 66.7 1.7 >sigma
1 85 CYS 4 10 5 4 80.0 2.2 >sigma
1 86 LEU 7 11 7 6 85.7 2.5 >sigma
1 87 VAL 5 9 6 4 66.7 1.7 >sigma
1 88 LYS 7 5 5 2 40.0 0.5 .
1 89 ASP 4 7 4 2 50.0 1.0 .
1 90 ASN 6 5 6 1 16.7 -0.5 .
1 91 PRO 5 2 5 2 40.0 0.5 .
1 92 GLN 7 8 10 3 30.0 0.1 .
1 93 ARG 7 6 10 1 10.0 -0.7 .
1 94 SER 4 8 6 1 16.7 -0.5 .
1 95 TYR 6 7 6 2 33.3 0.2 .
1 96 PHE 7 9 15 4 26.7 -0.0 .
1 97 LEU 7 21 23 6 26.1 -0.1 .
1 98 ARG 7 13 19 5 26.3 -0.1 .
1 99 ILE 6 13 11 3 27.3 -0.0 .
1 100 PHE 7 12 20 2 10.0 -0.7 .
1 101 ASP 4 9 10 2 20.0 -0.3 .
1 102 ILE 6 2 4 1 25.0 -0.1 .
1 103 LYS 7 4 10 2 20.0 -0.3 .
1 104 ASP 4 2 8 2 25.0 -0.1 .
1 105 GLY 3 1 6 0 0.0 -1.2 >sigma
1 106 LYS 7 4 16 0 0.0 -1.2 >sigma
1 107 LEU 7 12 10 2 20.0 -0.3 .
1 108 LEU 7 12 6 2 33.3 0.2 .
1 109 TRP 10 20 11 6 54.5 1.1 >sigma
1 110 GLU 5 11 16 5 31.3 0.2 .
1 111 GLN 7 9 11 2 18.2 -0.4 .
1 112 GLU 5 4 6 2 33.3 0.2 .
1 113 LEU 7 5 5 2 40.0 0.5 .
1 114 TYR 6 7 12 3 25.0 -0.1 .
1 115 ASN 6 9 11 2 18.2 -0.4 .
1 116 ASN 6 1 11 0 0.0 -1.2 >sigma
1 117 PHE 7 1 6 1 16.7 -0.5 .
1 118 VAL 5 3 9 2 22.2 -0.2 .
1 119 TYR 6 3 15 2 13.3 -0.6 .
1 120 ASN 6 3 5 1 20.0 -0.3 .
1 121 SER 4 4 1 1 100.0 3.1 >sigma
1 122 PRO 5 4 14 0 0.0 -1.2 >sigma
1 123 ARG 7 18 8 1 12.5 -0.6 .
1 124 GLY 3 0 7 0 0.0 -1.2 >sigma
1 125 TYR 6 18 18 0 0.0 -1.2 >sigma
1 126 PHE 7 37 22 3 13.6 -0.6 .
1 127 HIS 6 16 10 4 40.0 0.5 .
1 128 THR 4 12 7 2 28.6 0.0 .
1 129 PHE 7 6 8 2 25.0 -0.1 .
1 130 ALA 3 6 7 2 28.6 0.0 .
1 131 GLY 3 5 5 1 20.0 -0.3 .
1 132 ASP 4 2 2 1 50.0 1.0 .
1 133 THR 4 2 5 2 40.0 0.5 .
1 134 CYS 4 10 7 4 57.1 1.3 >sigma
1 135 GLN 7 5 7 3 42.9 0.7 .
1 136 VAL 5 6 4 2 50.0 1.0 .
1 137 ALA 3 7 9 3 33.3 0.2 .
1 138 LEU 7 21 13 2 15.4 -0.5 .
1 139 ASN 6 15 9 2 22.2 -0.2 .
1 140 PHE 7 11 7 4 57.1 1.3 >sigma
1 141 ALA 3 9 7 3 42.9 0.7 .
1 142 ASN 6 8 10 0 0.0 -1.2 >sigma
1 143 GLU 5 5 13 0 0.0 -1.2 >sigma
1 144 GLU 5 5 19 0 0.0 -1.2 >sigma
1 145 GLU 5 7 16 2 12.5 -0.6 .
1 146 ALA 3 12 8 3 37.5 0.4 .
1 147 LYS 7 9 6 1 16.7 -0.5 .
1 148 LYS 7 7 2 0 0.0 -1.2 >sigma
1 149 PHE 7 17 12 1 8.3 -0.8 .
1 150 ARG 7 13 7 2 28.6 0.0 .
1 151 LYS 7 7 10 1 10.0 -0.7 .
1 152 ALA 3 3 1 0 0.0 -1.2 >sigma
1 153 VAL 5 8 6 0 0.0 -1.2 >sigma
1 154 THR 4 5 3 2 66.7 1.7 >sigma
1 155 ASP 4 11 5 3 60.0 1.4 >sigma
1 156 LEU 7 12 15 4 26.7 -0.0 .
1 157 LEU 7 8 13 3 23.1 -0.2 .
1 158 GLY 3 6 5 2 40.0 0.5 .
1 159 ARG 7 2 6 0 0.0 -1.2 >sigma
1 160 ARG 7 0 12 0 0.0 -1.2 >sigma
1 161 GLN 7 0 5 0 0.0 -1.2 >sigma
1 162 ARG 7 0 5 0 0.0 -1.2 >sigma
1 163 LYS 7 0 6 0 0.0 -1.2 >sigma
1 164 SER 4 0 7 0 0.0 -1.2 >sigma
1 165 GLU 5 0 22 0 0.0 -1.2 >sigma
1 166 LYS 7 0 9 0 0.0 -1.2 >sigma
1 167 ARG 7 0 13 0 0.0 -1.2 >sigma
1 168 ARG 7 0 12 0 0.0 -1.2 >sigma
1 169 ASP 4 0 12 0 0.0 -1.2 >sigma
stop_
save_