Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
534002 | 2kw5 RC | 16806 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kw5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 202
_NOE_completeness_stats.Total_atom_count 3141
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1113
_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 15.3
_NOE_completeness_stats.Constraint_unexpanded_count 1086
_NOE_completeness_stats.Constraint_count 1086
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2477
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 92
_NOE_completeness_stats.Constraint_intraresidue_count 78
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 916
_NOE_completeness_stats.Constraint_expected_count 2477
_NOE_completeness_stats.Constraint_matched_count 380
_NOE_completeness_stats.Constraint_unmatched_count 536
_NOE_completeness_stats.Constraint_exp_nonobs_count 2097
_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 220 784 113 14.4 -0.1 .
medium-range 238 474 58 12.2 -0.9 .
long-range 458 1219 209 17.1 0.9 .
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 38 16 0 6 5 2 2 1 0 0 . 0 42.1 42.1
shell 2.00 2.50 288 57 0 8 25 15 4 4 0 0 . 1 19.8 22.4
shell 2.50 3.00 435 99 0 9 41 27 15 3 3 1 . 0 22.8 22.6
shell 3.00 3.50 636 74 0 0 16 23 17 14 4 0 . 0 11.6 17.6
shell 3.50 4.00 1080 134 0 0 1 28 51 30 18 4 . 2 12.4 15.3
shell 4.00 4.50 1693 199 0 0 0 1 40 80 62 15 . 1 11.8 13.9
shell 4.50 5.00 2355 155 0 0 0 0 0 38 75 33 . 9 6.6 11.2
shell 5.00 5.50 3019 110 0 0 0 0 0 2 28 43 . 37 3.6 8.8
shell 5.50 6.00 3506 59 0 0 0 0 0 0 1 20 . 38 1.7 6.9
shell 6.00 6.50 3978 11 0 0 0 0 0 0 0 0 . 11 0.3 5.4
shell 6.50 7.00 4526 2 0 0 0 0 0 0 0 0 . 2 0.0 4.2
shell 7.00 7.50 4829 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 7.50 8.00 5318 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
shell 8.00 8.50 5653 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
shell 8.50 9.00 6020 0 0 0 0 0 0 0 0 0 . 0 0.0 2.1
sums . . 43374 916 0 23 88 96 129 172 191 116 . 101 . .
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 MET 6 0 4 0 0.0 -1.1 >sigma
1 2 TRP 10 0 8 0 0.0 -1.1 >sigma
1 3 ASP 4 0 7 0 0.0 -1.1 >sigma
1 4 GLU 5 0 6 0 0.0 -1.1 >sigma
1 5 ARG 7 0 5 0 0.0 -1.1 >sigma
1 6 PHE 7 0 5 0 0.0 -1.1 >sigma
1 7 SER 4 0 5 0 0.0 -1.1 >sigma
1 8 GLN 7 0 5 0 0.0 -1.1 >sigma
1 9 SER 4 0 5 0 0.0 -1.1 >sigma
1 10 GLU 5 0 6 0 0.0 -1.1 >sigma
1 11 TYR 6 0 8 0 0.0 -1.1 >sigma
1 12 VAL 5 0 8 0 0.0 -1.1 >sigma
1 13 TYR 6 0 7 0 0.0 -1.1 >sigma
1 14 GLY 3 0 6 0 0.0 -1.1 >sigma
1 15 THR 4 0 7 0 0.0 -1.1 >sigma
1 16 GLU 5 0 8 0 0.0 -1.1 >sigma
1 17 PRO 5 0 7 0 0.0 -1.1 >sigma
1 18 ASN 6 0 7 0 0.0 -1.1 >sigma
1 19 ASP 4 0 10 0 0.0 -1.1 >sigma
1 20 PHE 7 0 29 0 0.0 -1.1 >sigma
1 21 LEU 7 23 52 12 23.1 1.0 >sigma
1 22 VAL 5 7 22 2 9.1 -0.3 .
1 23 SER 4 8 17 5 29.4 1.6 >sigma
1 24 VAL 5 35 56 17 30.4 1.7 >sigma
1 25 ALA 3 13 34 8 23.5 1.1 >sigma
1 26 ASN 6 10 12 3 25.0 1.2 >sigma
1 27 GLN 7 8 32 3 9.4 -0.3 .
1 28 ILE 6 22 56 14 25.0 1.2 >sigma
1 29 PRO 5 0 25 0 0.0 -1.1 >sigma
1 30 GLN 7 2 12 1 8.3 -0.3 .
1 31 GLY 3 3 9 1 11.1 -0.1 .
1 32 LYS 7 4 27 0 0.0 -1.1 >sigma
1 33 ILE 6 20 54 8 14.8 0.2 .
1 34 LEU 7 38 60 18 30.0 1.7 >sigma
1 35 CYS 4 10 23 5 21.7 0.9 .
1 36 LEU 7 30 47 15 31.9 1.8 >sigma
1 37 ALA 3 9 12 2 16.7 0.4 .
1 38 GLU 5 0 7 0 0.0 -1.1 >sigma
1 39 GLY 3 0 8 0 0.0 -1.1 >sigma
1 40 GLU 5 0 9 0 0.0 -1.1 >sigma
1 41 GLY 3 0 12 0 0.0 -1.1 >sigma
1 42 ARG 7 2 12 1 8.3 -0.3 .
1 43 ASN 6 3 31 2 6.5 -0.5 .
1 44 ALA 3 4 25 2 8.0 -0.4 .
1 45 CYS 4 5 25 3 12.0 -0.0 .
1 46 PHE 7 6 36 2 5.6 -0.6 .
1 47 LEU 7 39 71 20 28.2 1.5 >sigma
1 48 ALA 3 10 34 5 14.7 0.2 .
1 49 SER 4 9 27 4 14.8 0.2 .
1 50 LEU 7 21 39 6 15.4 0.3 .
1 51 GLY 3 6 9 3 33.3 2.0 >sigma
1 52 TYR 6 5 38 3 7.9 -0.4 .
1 53 GLU 5 6 16 0 0.0 -1.1 >sigma
1 54 VAL 5 29 56 16 28.6 1.5 >sigma
1 55 THR 4 7 26 2 7.7 -0.4 .
1 56 ALA 3 12 31 4 12.9 0.1 .
1 57 VAL 5 39 46 17 37.0 2.3 >sigma
1 58 ASP 4 11 25 4 16.0 0.4 .
1 59 GLN 7 3 11 1 9.1 -0.3 .
1 60 SER 4 9 17 1 5.9 -0.6 .
1 61 SER 4 4 14 3 21.4 0.9 .
1 62 VAL 5 15 21 6 28.6 1.5 >sigma
1 63 GLY 3 9 17 4 23.5 1.1 >sigma
1 64 LEU 7 28 46 8 17.4 0.5 .
1 65 ALA 3 9 16 2 12.5 0.0 .
1 66 LYS 7 5 17 2 11.8 -0.0 .
1 67 ALA 3 5 28 2 7.1 -0.5 .
1 68 LYS 7 6 27 2 7.4 -0.4 .
1 69 GLN 7 4 16 3 18.8 0.6 .
1 70 LEU 7 9 30 3 10.0 -0.2 .
1 71 ALA 3 6 28 3 10.7 -0.1 .
1 72 GLN 7 10 14 2 14.3 0.2 .
1 73 GLU 5 6 21 3 14.3 0.2 .
1 74 LYS 7 7 36 5 13.9 0.2 .
1 75 GLY 3 6 11 4 36.4 2.2 >sigma
1 76 VAL 5 23 41 10 24.4 1.1 >sigma
1 77 LYS 7 5 14 2 14.3 0.2 .
1 78 ILE 6 16 56 4 7.1 -0.5 .
1 79 THR 4 6 17 1 5.9 -0.6 .
1 80 THR 4 6 28 0 0.0 -1.1 >sigma
1 81 VAL 5 35 31 11 35.5 2.2 >sigma
1 82 GLN 7 7 11 2 18.2 0.6 .
1 83 SER 4 7 15 3 20.0 0.7 .
1 84 ASN 6 8 13 3 23.1 1.0 >sigma
1 85 LEU 7 31 40 14 35.0 2.1 >sigma
1 86 ALA 3 7 14 4 28.6 1.5 >sigma
1 87 ASP 4 5 12 2 16.7 0.4 .
1 88 PHE 7 8 27 4 14.8 0.2 .
1 89 ASP 4 8 25 2 8.0 -0.4 .
1 90 ILE 6 23 55 11 20.0 0.7 .
1 91 VAL 5 21 31 11 35.5 2.2 >sigma
1 92 ALA 3 3 24 3 12.5 0.0 .
1 93 ASP 4 6 13 4 30.8 1.7 >sigma
1 94 ALA 3 6 15 3 20.0 0.7 .
1 95 TRP 10 10 46 6 13.0 0.1 .
1 96 GLU 5 0 21 0 0.0 -1.1 >sigma
1 97 GLY 3 2 22 0 0.0 -1.1 >sigma
1 98 ILE 6 12 67 6 9.0 -0.3 .
1 99 VAL 5 30 51 19 37.3 2.3 >sigma
1 100 SER 4 9 26 6 23.1 1.0 >sigma
1 101 ILE 6 13 46 8 17.4 0.5 .
1 102 PHE 7 7 27 1 3.7 -0.8 .
1 103 CYS 4 2 13 0 0.0 -1.1 >sigma
1 104 HIS 6 2 4 1 25.0 1.2 >sigma
1 105 LEU 7 18 41 9 22.0 0.9 .
1 106 PRO 5 0 19 0 0.0 -1.1 >sigma
1 107 SER 4 4 13 1 7.7 -0.4 .
1 108 SER 4 5 12 3 25.0 1.2 >sigma
1 109 LEU 7 23 47 8 17.0 0.5 .
1 110 ARG 7 10 36 5 13.9 0.2 .
1 111 GLN 7 7 15 2 13.3 0.1 .
1 112 GLN 7 7 20 3 15.0 0.3 .
1 113 LEU 7 27 53 11 20.8 0.8 .
1 114 TYR 6 9 43 4 9.3 -0.3 .
1 115 PRO 5 0 16 0 0.0 -1.1 >sigma
1 116 LYS 7 6 27 2 7.4 -0.4 .
1 117 VAL 5 32 51 19 37.3 2.3 >sigma
1 118 TYR 6 7 33 4 12.1 0.0 .
1 119 GLN 7 2 15 1 6.7 -0.5 .
1 120 GLY 3 5 13 2 15.4 0.3 .
1 121 LEU 7 24 46 14 30.4 1.7 >sigma
1 122 LYS 7 0 17 0 0.0 -1.1 >sigma
1 123 PRO 5 0 18 0 0.0 -1.1 >sigma
1 124 GLY 3 7 22 2 9.1 -0.3 .
1 125 GLY 3 7 24 3 12.5 0.0 .
1 126 VAL 5 36 56 15 26.8 1.4 >sigma
1 127 PHE 7 13 60 9 15.0 0.3 .
1 128 ILE 6 28 58 11 19.0 0.6 .
1 129 LEU 7 23 54 8 14.8 0.2 .
1 130 GLU 5 6 27 2 7.4 -0.4 .
1 131 GLY 3 6 16 2 12.5 0.0 .
1 132 PHE 7 6 37 3 8.1 -0.4 .
1 133 ALA 3 9 22 2 9.1 -0.3 .
1 134 PRO 5 0 14 0 0.0 -1.1 >sigma
1 135 GLU 5 5 17 1 5.9 -0.6 .
1 136 GLN 7 7 36 5 13.9 0.2 .
1 137 LEU 7 21 53 11 20.8 0.8 .
1 138 GLN 7 8 13 4 30.8 1.7 >sigma
1 139 TYR 6 4 16 2 12.5 0.0 .
1 140 ASN 6 5 8 2 25.0 1.2 >sigma
1 141 THR 4 2 5 2 40.0 2.6 >sigma
1 142 GLY 3 3 7 2 28.6 1.5 >sigma
1 143 GLY 3 1 10 1 10.0 -0.2 .
1 144 PRO 5 0 13 0 0.0 -1.1 >sigma
1 145 LYS 7 7 17 3 17.6 0.5 .
1 146 ASP 4 8 19 6 31.6 1.8 >sigma
1 147 LEU 7 17 48 9 18.8 0.6 .
1 148 ASP 4 10 14 4 28.6 1.5 >sigma
1 149 LEU 7 13 31 5 16.1 0.4 .
1 150 LEU 7 23 55 10 18.2 0.6 .
1 151 PRO 5 0 21 0 0.0 -1.1 >sigma
1 152 LYS 7 6 19 1 5.3 -0.6 .
1 153 LEU 7 21 51 7 13.7 0.1 .
1 154 GLU 5 9 11 2 18.2 0.6 .
1 155 THR 4 7 19 2 10.5 -0.1 .
1 156 LEU 7 28 57 14 24.6 1.2 >sigma
1 157 GLN 7 13 24 3 12.5 0.0 .
1 158 SER 4 7 12 3 25.0 1.2 >sigma
1 159 GLU 5 7 19 2 10.5 -0.1 .
1 160 LEU 7 28 62 13 21.0 0.8 .
1 161 PRO 5 0 12 0 0.0 -1.1 >sigma
1 162 SER 4 6 14 1 7.1 -0.5 .
1 163 LEU 7 34 51 15 29.4 1.6 >sigma
1 164 ASN 6 7 16 4 25.0 1.2 >sigma
1 165 TRP 10 16 62 0 0.0 -1.1 >sigma
1 166 LEU 7 22 39 3 7.7 -0.4 .
1 167 ILE 6 20 41 5 12.2 0.0 .
1 168 ALA 3 4 21 2 9.5 -0.2 .
1 169 ASN 6 9 17 3 17.6 0.5 .
1 170 ASN 6 3 13 0 0.0 -1.1 >sigma
1 171 LEU 7 14 28 4 14.3 0.2 .
1 172 GLU 5 5 10 1 10.0 -0.2 .
1 173 ARG 7 6 28 2 7.1 -0.5 .
1 174 ASN 6 2 6 0 0.0 -1.1 >sigma
1 175 LEU 7 9 24 0 0.0 -1.1 >sigma
1 176 ASP 4 0 8 0 0.0 -1.1 >sigma
1 177 GLU 5 0 9 0 0.0 -1.1 >sigma
1 178 GLY 3 0 8 0 0.0 -1.1 >sigma
1 179 ALA 3 0 7 0 0.0 -1.1 >sigma
1 180 TYR 6 0 8 0 0.0 -1.1 >sigma
1 181 HIS 6 0 10 0 0.0 -1.1 >sigma
1 182 GLN 7 0 9 0 0.0 -1.1 >sigma
1 183 GLY 3 0 11 0 0.0 -1.1 >sigma
1 184 LYS 7 3 12 0 0.0 -1.1 >sigma
1 185 ALA 3 9 23 1 4.3 -0.7 .
1 186 ALA 3 6 9 0 0.0 -1.1 >sigma
1 187 LEU 7 20 40 4 10.0 -0.2 .
1 188 ILE 6 18 53 8 15.1 0.3 .
1 189 GLN 7 9 34 5 14.7 0.2 .
1 190 LEU 7 31 57 10 17.5 0.5 .
1 191 LEU 7 36 66 17 25.8 1.3 >sigma
1 192 GLY 3 13 29 4 13.8 0.2 .
1 193 GLN 7 12 39 3 7.7 -0.4 .
1 194 LYS 7 5 35 3 8.6 -0.3 .
1 195 LEU 7 10 20 3 15.0 0.3 .
1 196 GLU 5 1 6 0 0.0 -1.1 >sigma
1 197 HIS 6 0 6 0 0.0 -1.1 >sigma
1 198 HIS 6 0 6 0 0.0 -1.1 >sigma
1 199 HIS 6 0 7 0 0.0 -1.1 >sigma
1 200 HIS 6 0 7 0 0.0 -1.1 >sigma
1 201 HIS 6 0 7 0 0.0 -1.1 >sigma
1 202 HIS 6 0 3 0 0.0 -1.1 >sigma
stop_
save_