Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528357 | 2l90 RC | 17432 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l90
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 213
_NOE_completeness_stats.Total_atom_count 3282
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1128
_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 32.0
_NOE_completeness_stats.Constraint_unexpanded_count 1842
_NOE_completeness_stats.Constraint_count 1991
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2620
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 36
_NOE_completeness_stats.Constraint_intraresidue_count 651
_NOE_completeness_stats.Constraint_surplus_count 41
_NOE_completeness_stats.Constraint_observed_count 1263
_NOE_completeness_stats.Constraint_expected_count 2589
_NOE_completeness_stats.Constraint_matched_count 829
_NOE_completeness_stats.Constraint_unmatched_count 434
_NOE_completeness_stats.Constraint_exp_nonobs_count 1760
_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 667 913 530 58.1 1.0 >sigma
medium-range 263 501 121 24.2 -0.3 .
long-range 333 1175 178 15.1 -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 10 3 0 2 1 0 0 0 0 0 . 0 30.0 30.0
shell 2.00 2.50 217 116 6 30 54 23 3 0 0 0 . 0 53.5 52.4
shell 2.50 3.00 456 181 1 18 47 74 36 5 0 0 . 0 39.7 43.9
shell 3.00 3.50 708 239 0 5 41 71 78 28 14 2 . 0 33.8 38.7
shell 3.50 4.00 1198 290 1 1 24 72 85 68 28 7 . 4 24.2 32.0
shell 4.00 4.50 1802 234 0 1 4 15 58 74 46 30 . 6 13.0 24.2
shell 4.50 5.00 2616 114 0 0 1 3 9 39 27 18 . 17 4.4 16.8
shell 5.00 5.50 3318 52 0 0 0 2 6 7 16 13 . 8 1.6 11.9
shell 5.50 6.00 3840 20 0 0 2 2 2 0 1 8 . 5 0.5 8.8
shell 6.00 6.50 4264 3 0 0 0 0 1 0 1 0 . 1 0.1 6.8
shell 6.50 7.00 4653 7 0 0 1 0 1 0 2 1 . 2 0.2 5.5
shell 7.00 7.50 5085 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 7.50 8.00 5732 1 0 0 0 1 0 0 0 0 . 0 0.0 3.7
shell 8.00 8.50 6447 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.50 9.00 6770 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
sums . . 47116 1260 8 57 175 263 279 221 135 79 . 43 . .
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 -2.0 >sigma
1 2 ASP 4 0 7 0 0.0 -2.0 >sigma
1 3 SER 4 1 8 1 12.5 -1.3 >sigma
1 4 ALA 3 5 13 5 38.5 0.1 .
1 5 SER 4 7 10 6 60.0 1.3 >sigma
1 6 LYS 7 10 19 7 36.8 0.0 .
1 7 VAL 5 10 16 6 37.5 0.1 .
1 8 ILE 6 20 34 11 32.4 -0.2 .
1 9 SER 4 21 18 14 77.8 2.3 >sigma
1 10 ALA 3 14 16 7 43.8 0.4 .
1 11 GLU 5 12 13 8 61.5 1.4 >sigma
1 12 GLU 5 16 16 12 75.0 2.1 >sigma
1 13 ALA 3 17 23 9 39.1 0.1 .
1 14 LEU 7 11 36 8 22.2 -0.8 .
1 15 PRO 5 5 13 5 38.5 0.1 .
1 16 GLY 3 10 16 10 62.5 1.4 >sigma
1 17 ARG 7 9 15 3 20.0 -0.9 .
1 18 THR 4 4 7 1 14.3 -1.2 >sigma
1 19 GLU 5 7 9 1 11.1 -1.4 >sigma
1 20 PRO 5 2 11 2 18.2 -1.0 >sigma
1 21 ILE 6 3 9 2 22.2 -0.8 .
1 22 PRO 5 4 11 3 27.3 -0.5 .
1 23 VAL 5 13 36 8 22.2 -0.8 .
1 24 THR 4 12 17 8 47.1 0.6 .
1 25 ALA 3 9 18 6 33.3 -0.2 .
1 26 LYS 7 11 13 6 46.2 0.5 .
1 27 HIS 6 27 39 15 38.5 0.1 .
1 28 HIS 6 11 21 9 42.9 0.4 .
1 29 VAL 5 27 37 17 45.9 0.5 .
1 30 SER 4 22 19 16 84.2 2.6 >sigma
1 31 GLY 3 21 13 10 76.9 2.2 >sigma
1 32 ASN 6 28 31 20 64.5 1.5 >sigma
1 33 ARG 7 21 29 14 48.3 0.7 .
1 34 THR 4 17 42 14 33.3 -0.2 .
1 35 VAL 5 16 24 8 33.3 -0.2 .
1 36 GLU 5 7 15 5 33.3 -0.2 .
1 37 PRO 5 3 11 3 27.3 -0.5 .
1 38 PHE 7 10 36 6 16.7 -1.1 >sigma
1 39 PRO 5 3 17 1 5.9 -1.7 >sigma
1 40 GLU 5 2 8 2 25.0 -0.6 .
1 41 GLY 3 1 7 1 14.3 -1.2 >sigma
1 42 THR 4 10 31 6 19.4 -0.9 .
1 43 GLN 7 11 13 9 69.2 1.8 >sigma
1 44 MET 6 10 22 7 31.8 -0.3 .
1 45 ALA 3 12 28 8 28.6 -0.4 .
1 46 VAL 5 11 35 6 17.1 -1.1 >sigma
1 47 PHE 7 20 53 10 18.9 -1.0 .
1 48 GLY 3 22 21 13 61.9 1.4 >sigma
1 49 MET 6 7 35 4 11.4 -1.4 >sigma
1 50 GLY 3 4 20 4 20.0 -0.9 .
1 51 CYS 4 10 16 6 37.5 0.1 .
1 52 PHE 7 16 51 11 21.6 -0.8 .
1 53 TRP 10 14 23 7 30.4 -0.3 .
1 54 GLY 3 11 14 8 57.1 1.1 >sigma
1 55 ALA 3 13 27 10 37.0 0.0 .
1 56 GLU 5 16 36 11 30.6 -0.3 .
1 57 ARG 7 13 42 9 21.4 -0.8 .
1 58 LYS 7 12 31 6 19.4 -0.9 .
1 59 PHE 7 18 59 11 18.6 -1.0 .
1 60 TRP 10 30 68 15 22.1 -0.8 .
1 61 VAL 5 19 27 10 37.0 0.0 .
1 62 LEU 7 14 27 8 29.6 -0.4 .
1 63 LYS 7 10 9 8 88.9 2.9 >sigma
1 64 GLY 3 10 15 6 40.0 0.2 .
1 65 VAL 5 20 38 9 23.7 -0.7 .
1 66 TYR 6 20 57 17 29.8 -0.4 .
1 67 SER 4 14 31 10 32.3 -0.2 .
1 68 THR 4 16 43 10 23.3 -0.7 .
1 69 GLN 7 12 42 11 26.2 -0.6 .
1 70 VAL 5 19 55 14 25.5 -0.6 .
1 71 GLY 3 20 24 14 58.3 1.2 >sigma
1 72 PHE 7 19 59 13 22.0 -0.8 .
1 73 ALA 3 19 30 11 36.7 0.0 .
1 74 GLY 3 9 15 7 46.7 0.6 .
1 75 GLY 3 12 17 8 47.1 0.6 .
1 76 HIS 6 10 9 5 55.6 1.1 >sigma
1 77 THR 4 8 20 6 30.0 -0.4 .
1 78 ARG 7 9 17 8 47.1 0.6 .
1 79 ASN 6 7 12 3 25.0 -0.6 .
1 80 PRO 5 2 28 2 7.1 -1.6 >sigma
1 81 THR 4 14 22 11 50.0 0.7 .
1 82 TYR 6 13 36 11 30.6 -0.3 .
1 83 LYS 7 12 17 10 58.8 1.2 >sigma
1 84 GLU 5 13 26 11 42.3 0.3 .
1 85 VAL 5 16 50 14 28.0 -0.5 .
1 86 CYS 4 13 18 10 55.6 1.1 >sigma
1 87 SER 4 11 13 7 53.8 1.0 .
1 88 GLU 5 13 19 11 57.9 1.2 >sigma
1 89 LYS 7 12 36 8 22.2 -0.8 .
1 90 THR 4 18 43 15 34.9 -0.1 .
1 91 GLY 3 12 16 8 50.0 0.7 .
1 92 HIS 6 15 42 9 21.4 -0.8 .
1 93 ALA 3 14 24 6 25.0 -0.6 .
1 94 GLU 5 9 26 6 23.1 -0.7 .
1 95 VAL 5 20 38 12 31.6 -0.3 .
1 96 VAL 5 16 45 9 20.0 -0.9 .
1 97 ARG 7 11 37 8 21.6 -0.8 .
1 98 VAL 5 9 44 6 13.6 -1.3 >sigma
1 99 VAL 5 20 49 15 30.6 -0.3 .
1 100 TYR 6 22 44 10 22.7 -0.8 .
1 101 ARG 7 10 26 6 23.1 -0.7 .
1 102 PRO 5 8 17 8 47.1 0.6 .
1 103 GLU 5 10 9 7 77.8 2.3 >sigma
1 104 HIS 6 13 13 7 53.8 1.0 .
1 105 ILE 6 18 44 11 25.0 -0.6 .
1 106 SER 4 16 14 12 85.7 2.7 >sigma
1 107 PHE 7 14 36 7 19.4 -0.9 .
1 108 GLU 5 14 18 10 55.6 1.1 >sigma
1 109 GLU 5 13 30 12 40.0 0.2 .
1 110 LEU 7 16 57 10 17.5 -1.0 >sigma
1 111 LEU 7 18 42 12 28.6 -0.4 .
1 112 LYS 7 12 19 10 52.6 0.9 .
1 113 VAL 5 15 37 10 27.0 -0.5 .
1 114 PHE 7 20 60 14 23.3 -0.7 .
1 115 TRP 10 21 44 14 31.8 -0.3 .
1 116 GLU 5 15 15 10 66.7 1.7 >sigma
1 117 ASN 6 10 24 8 33.3 -0.2 .
1 118 HIS 6 12 25 6 24.0 -0.7 .
1 119 ASP 4 11 22 7 31.8 -0.3 .
1 120 PRO 5 2 22 2 9.1 -1.5 >sigma
1 121 THR 4 15 30 10 33.3 -0.2 .
1 122 GLN 7 15 21 8 38.1 0.1 .
1 123 GLY 3 5 16 3 18.8 -1.0 .
1 124 MET 6 4 11 2 18.2 -1.0 >sigma
1 125 ARG 7 14 22 9 40.9 0.2 .
1 126 GLN 7 20 36 11 30.6 -0.3 .
1 127 GLY 3 17 9 8 88.9 2.9 >sigma
1 128 ASN 6 6 6 4 66.7 1.7 >sigma
1 129 ASP 4 9 18 7 38.9 0.1 .
1 130 PHE 7 8 16 4 25.0 -0.6 .
1 131 GLY 3 17 16 9 56.3 1.1 >sigma
1 132 THR 4 10 23 6 26.1 -0.6 .
1 133 GLN 7 16 30 10 33.3 -0.2 .
1 134 TYR 6 19 50 12 24.0 -0.7 .
1 135 ARG 7 13 32 7 21.9 -0.8 .
1 136 SER 4 9 21 3 14.3 -1.2 >sigma
1 137 ALA 3 19 31 13 41.9 0.3 .
1 138 VAL 5 19 36 11 30.6 -0.3 .
1 139 TYR 6 15 50 10 20.0 -0.9 .
1 140 PRO 5 6 34 5 14.7 -1.2 >sigma
1 141 THR 4 12 19 9 47.4 0.6 .
1 142 SER 4 9 22 8 36.4 -0.0 .
1 143 ALA 3 4 15 3 20.0 -0.9 .
1 144 VAL 5 8 24 7 29.2 -0.4 .
1 145 GLN 7 22 53 14 26.4 -0.6 .
1 146 MET 6 10 28 9 32.1 -0.2 .
1 147 GLU 5 5 10 2 20.0 -0.9 .
1 148 ALA 3 4 21 3 14.3 -1.2 >sigma
1 149 ALA 3 12 27 8 29.6 -0.4 .
1 150 LEU 7 14 16 8 50.0 0.7 .
1 151 ARG 7 10 16 8 50.0 0.7 .
1 152 SER 4 15 24 10 41.7 0.3 .
1 153 LYS 7 14 41 9 22.0 -0.8 .
1 154 GLU 5 9 19 7 36.8 0.0 .
1 155 GLU 5 9 20 9 45.0 0.5 .
1 156 TYR 6 16 30 9 30.0 -0.4 .
1 157 GLN 7 21 39 15 38.5 0.1 .
1 158 LYS 7 13 14 8 57.1 1.1 >sigma
1 159 VAL 5 16 20 11 55.0 1.0 >sigma
1 160 LEU 7 20 41 10 24.4 -0.7 .
1 161 SER 4 19 18 11 61.1 1.4 >sigma
1 162 LYS 7 11 13 7 53.8 1.0 .
1 163 HIS 6 7 17 3 17.6 -1.0 >sigma
1 164 ASN 6 8 6 3 50.0 0.7 .
1 165 PHE 7 14 25 5 20.0 -0.9 .
1 166 GLY 3 7 9 6 66.7 1.7 >sigma
1 167 PRO 5 3 9 3 33.3 -0.2 .
1 168 ILE 6 11 45 8 17.8 -1.0 >sigma
1 169 THR 4 11 21 8 38.1 0.1 .
1 170 THR 4 8 33 5 15.2 -1.2 >sigma
1 171 ASP 4 14 20 8 40.0 0.2 .
1 172 ILE 6 16 42 5 11.9 -1.3 >sigma
1 173 ARG 7 16 27 9 33.3 -0.2 .
1 174 GLU 5 10 12 7 58.3 1.2 >sigma
1 175 GLY 3 9 7 7 100.0 3.5 >sigma
1 176 GLN 7 14 15 7 46.7 0.6 .
1 177 VAL 5 10 16 6 37.5 0.1 .
1 178 PHE 7 17 39 10 25.6 -0.6 .
1 179 TYR 6 12 29 10 34.5 -0.1 .
1 180 TYR 6 10 35 9 25.7 -0.6 .
1 181 ALA 3 16 36 13 36.1 -0.0 .
1 182 GLU 5 16 21 9 42.9 0.4 .
1 183 ASP 4 12 23 10 43.5 0.4 .
1 184 TYR 6 11 20 6 30.0 -0.4 .
1 185 HIS 6 10 38 7 18.4 -1.0 .
1 186 GLN 7 18 56 15 26.8 -0.5 .
1 187 GLN 7 15 55 14 25.5 -0.6 .
1 188 TYR 6 10 27 6 22.2 -0.8 .
1 189 LEU 7 19 44 11 25.0 -0.6 .
1 190 SER 4 14 24 9 37.5 0.1 .
1 191 LYS 7 13 15 10 66.7 1.7 >sigma
1 192 ASN 6 13 18 9 50.0 0.7 .
1 193 PRO 5 6 9 5 55.6 1.1 >sigma
1 194 ASP 4 7 9 5 55.6 1.1 >sigma
1 195 GLY 3 7 11 7 63.6 1.5 >sigma
1 196 TYR 6 8 8 5 62.5 1.4 >sigma
1 197 CYS 4 3 8 2 25.0 -0.6 .
1 198 GLY 3 3 6 3 50.0 0.7 .
1 199 LEU 7 6 8 5 62.5 1.4 >sigma
1 200 GLY 3 3 9 3 33.3 -0.2 .
1 201 GLY 3 4 11 3 27.3 -0.5 .
1 202 THR 4 8 15 3 20.0 -0.9 .
1 203 GLY 3 8 8 6 75.0 2.1 >sigma
1 204 VAL 5 10 8 3 37.5 0.1 .
1 205 SER 4 4 17 3 17.6 -1.0 >sigma
1 206 CYS 4 5 9 3 33.3 -0.2 .
1 207 PRO 5 3 11 2 18.2 -1.0 >sigma
1 208 MET 6 5 17 4 23.5 -0.7 .
1 209 ALA 3 5 7 4 57.1 1.1 >sigma
1 210 ILE 6 6 7 4 57.1 1.1 >sigma
1 211 LYS 7 3 4 2 50.0 0.7 .
stop_
save_