Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428979 | 2ijy RC | 7360 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ijy
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 22
_NOE_completeness_stats.Residue_count 181
_NOE_completeness_stats.Total_atom_count 2858
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1002
_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 31.7
_NOE_completeness_stats.Constraint_unexpanded_count 1923
_NOE_completeness_stats.Constraint_count 1923
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3290
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 101
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 108
_NOE_completeness_stats.Constraint_observed_count 1714
_NOE_completeness_stats.Constraint_expected_count 3191
_NOE_completeness_stats.Constraint_matched_count 1013
_NOE_completeness_stats.Constraint_unmatched_count 701
_NOE_completeness_stats.Constraint_exp_nonobs_count 2178
_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 0 898 0 0.0 -1.0 >sigma
medium-range 756 831 398 47.9 0.6 .
long-range 958 1462 615 42.1 0.4 .
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 2.00 105 76 0 0 1 7 22 31 8 5 . 2 72.4 72.4
shell 2.00 2.50 322 147 0 1 2 16 27 49 42 9 . 1 45.7 52.2
shell 2.50 3.00 601 219 0 0 4 25 39 63 50 21 . 17 36.4 43.0
shell 3.00 3.50 808 269 0 0 6 37 40 55 62 47 . 22 33.3 38.7
shell 3.50 4.00 1355 302 0 0 0 21 48 58 71 54 . 50 22.3 31.7
shell 4.00 4.50 1910 306 0 0 0 0 52 50 70 78 . 56 16.0 25.9
shell 4.50 5.00 2783 250 0 0 0 0 3 35 62 80 . 70 9.0 19.9
shell 5.00 5.50 3204 118 0 0 0 0 0 2 23 37 . 56 3.7 15.2
shell 5.50 6.00 3663 26 0 0 0 0 0 0 0 9 . 17 0.7 11.6
shell 6.00 6.50 4084 1 0 0 0 0 0 0 0 1 . 0 0.0 9.1
shell 6.50 7.00 4666 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 7.00 7.50 4980 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
shell 7.50 8.00 5588 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.00 8.50 6085 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.50 9.00 6197 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
sums . . 46351 1714 0 1 13 106 231 343 388 341 . 291 . .
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 ALA 3 0 3 0 0.0 -1.8 >sigma
1 2 GLN 7 5 16 2 12.5 -1.0 .
1 3 PHE 7 22 52 15 28.8 0.1 .
1 4 LYS 7 15 20 7 35.0 0.5 .
1 5 GLU 5 12 26 8 30.8 0.2 .
1 6 GLY 3 6 12 2 16.7 -0.7 .
1 7 GLU 5 14 21 5 23.8 -0.2 .
1 8 HIS 6 25 41 13 31.7 0.3 .
1 9 TYR 6 53 75 33 44.0 1.1 >sigma
1 10 GLN 7 13 26 6 23.1 -0.3 .
1 11 VAL 5 21 31 14 45.2 1.2 >sigma
1 12 LEU 7 23 41 12 29.3 0.1 .
1 13 LYS 7 0 10 0 0.0 -1.8 >sigma
1 14 THR 4 13 26 10 38.5 0.7 .
1 15 PRO 5 4 16 3 18.8 -0.6 .
1 16 ALA 3 14 23 10 43.5 1.0 >sigma
1 17 SER 4 21 17 10 58.8 2.0 >sigma
1 18 SER 4 0 8 0 0.0 -1.8 >sigma
1 19 SER 4 1 14 0 0.0 -1.8 >sigma
1 20 PRO 5 22 33 16 48.5 1.4 >sigma
1 21 VAL 5 43 42 23 54.8 1.8 >sigma
1 22 VAL 5 33 53 15 28.3 0.1 .
1 23 SER 4 28 24 9 37.5 0.7 .
1 24 GLU 5 10 33 7 21.2 -0.4 .
1 25 PHE 7 51 72 34 47.2 1.3 >sigma
1 26 PHE 7 24 47 10 21.3 -0.4 .
1 27 SER 4 14 35 9 25.7 -0.1 .
1 28 PHE 7 15 67 7 10.4 -1.1 >sigma
1 29 TYR 6 25 42 16 38.1 0.7 .
1 30 CYS 4 6 25 1 4.0 -1.5 >sigma
1 31 PRO 5 1 17 0 0.0 -1.8 >sigma
1 32 HIS 6 2 12 1 8.3 -1.3 >sigma
1 33 CYS 4 5 30 0 0.0 -1.8 >sigma
1 34 ASN 6 6 32 1 3.1 -1.6 >sigma
1 35 THR 4 3 13 1 7.7 -1.3 >sigma
1 36 PHE 7 15 52 8 15.4 -0.8 .
1 37 GLU 5 4 22 3 13.6 -0.9 .
1 38 PRO 5 4 22 2 9.1 -1.2 >sigma
1 39 ILE 6 24 55 18 32.7 0.3 .
1 40 ILE 6 26 57 16 28.1 0.0 .
1 41 ALA 3 15 26 7 26.9 -0.0 .
1 42 GLN 7 28 42 18 42.9 1.0 >sigma
1 43 LEU 7 40 78 26 33.3 0.4 .
1 44 LYS 7 24 56 16 28.6 0.1 .
1 45 GLN 7 11 20 5 25.0 -0.2 .
1 46 GLN 7 20 36 8 22.2 -0.3 .
1 47 LEU 7 23 62 18 29.0 0.1 .
1 48 PRO 5 10 28 7 25.0 -0.2 .
1 49 GLU 5 2 8 0 0.0 -1.8 >sigma
1 50 GLY 3 4 11 2 18.2 -0.6 .
1 51 ALA 3 23 29 13 44.8 1.1 >sigma
1 52 LYS 7 17 25 8 32.0 0.3 .
1 53 PHE 7 21 59 13 22.0 -0.4 .
1 54 GLN 7 15 28 9 32.1 0.3 .
1 55 LYS 7 4 26 1 3.8 -1.5 >sigma
1 56 ASN 6 15 35 6 17.1 -0.7 .
1 57 HIS 6 16 27 6 22.2 -0.3 .
1 58 VAL 5 32 57 21 36.8 0.6 .
1 59 SER 4 10 18 4 22.2 -0.3 .
1 60 PHE 7 10 40 7 17.5 -0.7 .
1 61 MET 6 13 43 6 14.0 -0.9 .
1 62 GLY 3 7 23 4 17.4 -0.7 .
1 63 GLY 3 1 10 0 0.0 -1.8 >sigma
1 64 ASN 6 2 7 1 14.3 -0.9 .
1 65 MET 6 24 34 16 47.1 1.3 >sigma
1 66 GLY 3 12 25 4 16.0 -0.8 .
1 67 GLN 7 11 17 6 35.3 0.5 .
1 68 ALA 3 18 24 10 41.7 0.9 .
1 69 MET 6 31 50 16 32.0 0.3 .
1 70 SER 4 11 27 5 18.5 -0.6 .
1 71 LYS 7 29 42 21 50.0 1.5 >sigma
1 72 ALA 3 30 33 14 42.4 1.0 .
1 73 TYR 6 14 49 9 18.4 -0.6 .
1 74 ALA 3 34 42 22 52.4 1.6 >sigma
1 75 THR 4 36 46 24 52.2 1.6 >sigma
1 76 MET 6 35 69 26 37.7 0.7 .
1 77 ILE 6 33 46 17 37.0 0.6 .
1 78 ALA 3 14 25 8 32.0 0.3 .
1 79 LEU 7 35 74 22 29.7 0.1 .
1 80 GLU 5 5 13 2 15.4 -0.8 .
1 81 VAL 5 34 65 26 40.0 0.8 .
1 82 GLU 5 25 34 14 41.2 0.9 .
1 83 ASP 4 3 14 2 14.3 -0.9 .
1 84 LYS 7 15 36 11 30.6 0.2 .
1 85 MET 6 34 69 25 36.2 0.6 .
1 86 VAL 5 19 48 13 27.1 -0.0 .
1 87 PRO 5 5 24 3 12.5 -1.0 .
1 88 VAL 5 37 48 19 39.6 0.8 .
1 89 MET 6 28 57 21 36.8 0.6 .
1 90 PHE 7 14 53 5 9.4 -1.2 >sigma
1 91 ASN 6 27 31 11 35.5 0.5 .
1 92 ARG 7 18 68 12 17.6 -0.6 .
1 93 ILE 6 43 65 25 38.5 0.7 .
1 94 HIS 6 2 25 1 4.0 -1.5 >sigma
1 95 THR 4 16 20 4 20.0 -0.5 .
1 96 LEU 7 11 40 7 17.5 -0.7 .
1 97 ARG 7 9 12 4 33.3 0.4 .
1 98 LYS 7 7 22 2 9.1 -1.2 >sigma
1 99 PRO 5 13 30 11 36.7 0.6 .
1 100 PRO 5 17 51 17 33.3 0.4 .
1 101 LYS 7 9 18 3 16.7 -0.7 .
1 102 ASP 4 19 29 10 34.5 0.5 .
1 103 GLU 5 15 19 9 47.4 1.3 >sigma
1 104 GLN 7 11 20 4 20.0 -0.5 .
1 105 GLU 5 20 33 7 21.2 -0.4 .
1 106 LEU 7 56 72 42 58.3 2.0 >sigma
1 107 ARG 7 10 31 5 16.1 -0.7 .
1 108 GLN 7 16 24 9 37.5 0.7 .
1 109 ILE 6 37 61 22 36.1 0.6 .
1 110 PHE 7 43 82 34 41.5 0.9 .
1 111 LEU 7 29 45 17 37.8 0.7 .
1 112 ASP 4 15 16 6 37.5 0.7 .
1 113 GLU 5 14 38 8 21.1 -0.4 .
1 114 GLY 3 3 11 1 9.1 -1.2 >sigma
1 115 ILE 6 50 74 32 43.2 1.0 >sigma
1 116 ASP 4 16 27 10 37.0 0.6 .
1 117 ALA 3 15 23 9 39.1 0.8 .
1 118 ALA 3 7 18 3 16.7 -0.7 .
1 119 LYS 7 29 64 18 28.1 0.0 .
1 120 PHE 7 35 77 25 32.5 0.3 .
1 121 ASP 4 16 17 6 35.3 0.5 .
1 122 ALA 3 6 14 2 14.3 -0.9 .
1 123 ALA 3 27 34 15 44.1 1.1 >sigma
1 124 TYR 6 28 41 18 43.9 1.1 >sigma
1 125 ASN 6 5 12 1 8.3 -1.3 >sigma
1 126 GLY 3 5 17 3 17.6 -0.6 .
1 127 PHE 7 5 10 3 30.0 0.2 .
1 128 ALA 3 4 18 1 5.6 -1.4 >sigma
1 129 VAL 5 39 53 27 50.9 1.5 >sigma
1 130 ASP 4 11 18 7 38.9 0.7 .
1 131 SER 4 10 17 3 17.6 -0.6 .
1 132 MET 6 36 42 21 50.0 1.5 >sigma
1 133 VAL 5 28 53 19 35.8 0.5 .
1 134 ARG 7 8 21 3 14.3 -0.9 .
1 135 ARG 7 7 25 6 24.0 -0.2 .
1 136 PHE 7 12 42 5 11.9 -1.0 >sigma
1 137 ASP 4 7 15 2 13.3 -0.9 .
1 138 LYS 7 8 18 4 22.2 -0.3 .
1 139 GLN 7 15 33 8 24.2 -0.2 .
1 140 PHE 7 28 63 16 25.4 -0.1 .
1 141 GLN 7 11 19 4 21.1 -0.4 .
1 142 ASP 4 9 17 4 23.5 -0.3 .
1 143 SER 4 26 30 15 50.0 1.5 >sigma
1 144 GLY 3 4 11 1 9.1 -1.2 >sigma
1 145 LEU 7 32 58 20 34.5 0.5 .
1 146 THR 4 1 9 0 0.0 -1.8 >sigma
1 147 GLY 3 1 20 1 5.0 -1.5 >sigma
1 148 VAL 5 29 65 22 33.8 0.4 .
1 149 PRO 5 0 35 0 0.0 -1.8 >sigma
1 150 ALA 3 23 36 18 50.0 1.5 >sigma
1 151 VAL 5 32 48 18 37.5 0.7 .
1 152 VAL 5 45 47 24 51.1 1.5 >sigma
1 153 VAL 5 47 72 32 44.4 1.1 >sigma
1 154 ASN 6 50 44 25 56.8 1.9 >sigma
1 155 ASN 6 27 28 16 57.1 1.9 >sigma
1 156 ARG 7 23 42 13 31.0 0.2 .
1 157 TYR 6 50 71 31 43.7 1.1 >sigma
1 158 LEU 7 40 51 26 51.0 1.5 >sigma
1 159 VAL 5 38 72 27 37.5 0.7 .
1 160 GLN 7 19 30 8 26.7 -0.1 .
1 161 GLY 3 9 25 7 28.0 0.0 .
1 162 GLN 7 2 13 0 0.0 -1.8 >sigma
1 163 SER 4 0 11 0 0.0 -1.8 >sigma
1 164 ALA 3 16 24 11 45.8 1.2 >sigma
1 165 LYS 7 2 9 1 11.1 -1.1 >sigma
1 166 SER 4 6 16 2 12.5 -1.0 .
1 167 LEU 7 26 36 16 44.4 1.1 >sigma
1 168 ASP 4 4 13 1 7.7 -1.3 >sigma
1 169 GLU 5 19 27 11 40.7 0.9 .
1 170 TYR 6 36 50 27 54.0 1.7 >sigma
1 171 PHE 7 21 48 10 20.8 -0.4 .
1 172 ASP 4 14 22 6 27.3 -0.0 .
1 173 LEU 7 57 84 38 45.2 1.2 >sigma
1 174 VAL 5 26 67 21 31.3 0.3 .
1 175 ASN 6 22 36 11 30.6 0.2 .
1 176 TYR 6 16 39 6 15.4 -0.8 .
1 177 LEU 7 73 94 52 55.3 1.8 >sigma
1 178 LEU 7 51 68 31 45.6 1.2 >sigma
1 179 THR 4 4 16 2 12.5 -1.0 .
1 180 LEU 7 25 38 15 39.5 0.8 .
1 181 LYS 7 3 11 1 9.1 -1.2 >sigma
stop_
save_