Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
412120 | 2b1o RC | 6159 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2b1o
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 215
_NOE_completeness_stats.Total_atom_count 3040
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 900
_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 55.1
_NOE_completeness_stats.Constraint_unexpanded_count 2285
_NOE_completeness_stats.Constraint_count 2285
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1694
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 313
_NOE_completeness_stats.Constraint_intraresidue_count 120
_NOE_completeness_stats.Constraint_surplus_count 13
_NOE_completeness_stats.Constraint_observed_count 1839
_NOE_completeness_stats.Constraint_expected_count 1692
_NOE_completeness_stats.Constraint_matched_count 932
_NOE_completeness_stats.Constraint_unmatched_count 907
_NOE_completeness_stats.Constraint_exp_nonobs_count 760
_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 678 549 457 83.2 1.0 >sigma
medium-range 262 180 85 47.2 -0.4 .
long-range 899 963 390 40.5 -0.6 .
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 208 188 0 76 57 0 0 0 36 0 . 19 90.4 90.4
shell 2.50 3.00 263 175 0 16 29 0 0 0 81 0 . 49 66.5 77.1
shell 3.00 3.50 483 262 0 0 30 0 0 0 118 0 . 114 54.2 65.5
shell 3.50 4.00 738 307 0 0 2 0 0 0 121 0 . 184 41.6 55.1
shell 4.00 4.50 1246 369 0 0 1 0 0 0 125 0 . 243 29.6 44.3
shell 4.50 5.00 1778 251 0 0 0 0 0 0 41 0 . 210 14.1 32.9
shell 5.00 5.50 2060 162 0 0 0 0 0 0 10 0 . 152 7.9 25.3
shell 5.50 6.00 2343 90 0 0 0 0 0 0 0 0 . 90 3.8 19.8
shell 6.00 6.50 2664 27 0 0 0 0 0 0 0 0 . 27 1.0 15.5
shell 6.50 7.00 3015 7 0 0 0 0 0 0 0 0 . 7 0.2 12.4
shell 7.00 7.50 3291 1 0 0 0 0 0 0 0 0 . 1 0.0 10.2
shell 7.50 8.00 3528 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 8.00 8.50 3954 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.50 9.00 4336 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
sums . . 29907 1839 0 92 119 0 0 0 532 0 . 1,096 . .
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 SER 4 5 3 3 100.0 2.0 >sigma
1 2 VAL 5 31 33 19 57.6 -0.2 .
1 3 ASP 4 11 11 7 63.6 0.1 .
1 4 ALA 3 24 13 13 100.0 2.0 >sigma
1 5 ASN 6 18 13 11 84.6 1.2 >sigma
1 6 LYS 7 19 20 11 55.0 -0.4 .
1 7 VAL 5 34 35 17 48.6 -0.7 .
1 8 LYS 7 16 15 9 60.0 -0.1 .
1 9 PHE 7 13 23 8 34.8 -1.4 >sigma
1 10 PHE 7 19 27 10 37.0 -1.3 >sigma
1 11 PHE 7 22 14 10 71.4 0.5 .
1 12 GLY 3 13 14 7 50.0 -0.6 .
1 13 LYS 7 11 11 8 72.7 0.6 .
1 14 ASN 6 16 9 8 88.9 1.5 >sigma
1 15 CYS 4 14 11 6 54.5 -0.4 .
1 16 THR 4 17 11 9 81.8 1.1 >sigma
1 17 GLY 3 10 8 6 75.0 0.7 .
1 18 GLU 5 11 8 7 87.5 1.4 >sigma
1 19 SER 4 9 10 6 60.0 -0.1 .
1 20 PHE 7 7 15 6 40.0 -1.2 >sigma
1 21 GLU 5 6 8 5 62.5 0.0 .
1 22 TYR 6 12 28 5 17.9 -2.3 >sigma
1 23 ASN 6 11 9 4 44.4 -0.9 .
1 24 LYS 7 17 15 8 53.3 -0.4 .
1 25 GLY 3 11 10 7 70.0 0.4 .
1 26 GLU 5 15 12 10 83.3 1.2 >sigma
1 27 THR 4 18 13 8 61.5 -0.0 .
1 28 VAL 5 19 17 9 52.9 -0.5 .
1 29 ARG 7 9 10 7 70.0 0.4 .
1 30 PHE 7 18 10 7 70.0 0.4 .
1 31 ASN 6 17 7 4 57.1 -0.2 .
1 32 ASN 6 12 7 5 71.4 0.5 .
1 33 GLY 3 10 5 5 100.0 2.0 >sigma
1 34 ASP 4 16 10 6 60.0 -0.1 .
1 35 LYS 7 7 9 5 55.6 -0.3 .
1 36 TRP 10 13 9 5 55.6 -0.3 .
1 37 ASN 6 23 22 6 27.3 -1.8 >sigma
1 38 ASP 4 9 9 5 55.6 -0.3 .
1 39 LYS 7 9 10 6 60.0 -0.1 .
1 40 PHE 7 11 21 5 23.8 -2.0 >sigma
1 41 MET 6 17 19 11 57.9 -0.2 .
1 42 SER 4 16 13 7 53.8 -0.4 .
1 43 CYS 4 18 13 8 61.5 -0.0 .
1 44 LEU 7 28 27 13 48.1 -0.7 .
1 45 VAL 5 42 38 25 65.8 0.2 .
1 46 GLY 3 24 22 15 68.2 0.3 .
1 47 SER 4 16 15 11 73.3 0.6 .
1 48 ASN 6 23 15 13 86.7 1.3 >sigma
1 49 VAL 5 46 49 26 53.1 -0.5 .
1 50 ARG 7 20 14 10 71.4 0.5 .
1 51 CYS 4 19 16 12 75.0 0.7 .
1 52 ASN 6 18 12 10 83.3 1.2 >sigma
1 53 ILE 6 29 30 17 56.7 -0.3 .
1 54 TRP 10 30 21 11 52.4 -0.5 .
1 55 GLU 5 16 15 10 66.7 0.3 .
1 56 HIS 6 15 12 9 75.0 0.7 .
1 57 ASN 6 8 11 5 45.5 -0.9 .
1 58 GLU 5 6 9 5 55.6 -0.3 .
1 59 ILE 6 30 17 10 58.8 -0.2 .
1 60 ASP 4 12 5 5 100.0 2.0 >sigma
1 61 THR 4 14 12 6 50.0 -0.6 .
1 62 PRO 5 2 1 1 100.0 2.0 >sigma
1 63 THR 4 7 5 2 40.0 -1.2 >sigma
1 64 PRO 5 7 3 3 100.0 2.0 >sigma
1 65 GLY 3 10 8 5 62.5 0.0 .
1 66 LYS 7 11 13 6 46.2 -0.8 .
1 67 PHE 7 13 19 7 36.8 -1.3 >sigma
1 68 GLN 7 17 14 7 50.0 -0.6 .
1 69 GLU 5 7 5 5 100.0 2.0 >sigma
1 70 LEU 7 26 29 12 41.4 -1.1 >sigma
1 71 ALA 3 12 6 5 83.3 1.2 >sigma
1 72 GLN 7 16 12 7 58.3 -0.2 .
1 73 GLY 3 10 11 5 45.5 -0.9 .
1 74 SER 4 12 10 8 80.0 1.0 .
1 75 THR 4 18 15 10 66.7 0.3 .
1 76 ASN 6 22 19 12 63.2 0.1 .
1 77 ASN 6 13 12 9 75.0 0.7 .
1 78 ASP 4 9 8 6 75.0 0.7 .
1 79 LEU 7 23 26 12 46.2 -0.8 .
1 80 THR 4 17 18 12 66.7 0.3 .
1 81 SER 4 13 9 9 100.0 2.0 >sigma
1 82 ILE 6 33 28 14 50.0 -0.6 .
1 83 ASN 6 13 10 6 60.0 -0.1 .
1 84 GLY 3 11 9 7 77.8 0.9 .
1 85 LEU 7 22 32 10 31.3 -1.6 >sigma
1 86 SER 4 13 9 6 66.7 0.3 .
1 87 LYS 7 15 11 9 81.8 1.1 >sigma
1 88 PHE 7 16 20 11 55.0 -0.4 .
1 89 GLN 7 17 17 9 52.9 -0.5 .
1 90 VAL 5 35 33 17 51.5 -0.5 .
1 91 LEU 7 35 28 12 42.9 -1.0 >sigma
1 92 PRO 5 8 8 5 62.5 0.0 .
1 93 GLY 3 18 14 9 64.3 0.1 .
1 94 ALA 3 12 7 6 85.7 1.3 >sigma
1 95 PHE 7 17 18 7 38.9 -1.2 >sigma
1 96 GLN 7 13 10 8 80.0 1.0 .
1 97 TRP 10 36 25 18 72.0 0.5 .
1 98 ALA 3 19 20 14 70.0 0.4 .
1 99 VAL 5 35 40 14 35.0 -1.4 >sigma
1 100 ASP 4 17 12 8 66.7 0.3 .
1 101 VAL 5 33 42 22 52.4 -0.5 .
1 102 LYS 7 17 17 9 52.9 -0.5 .
1 103 ILE 6 34 27 16 59.3 -0.1 .
1 104 VAL 5 17 16 6 37.5 -1.3 >sigma
1 105 ASN 6 10 8 5 62.5 0.0 .
1 106 LYS 7 15 9 7 77.8 0.9 .
1 107 VAL 5 24 20 14 70.0 0.4 .
1 108 ASN 6 14 8 7 87.5 1.4 >sigma
1 109 SER 4 5 4 3 75.0 0.7 .
1 110 THR 4 14 8 6 75.0 0.7 .
1 111 ALA 3 16 12 9 75.0 0.7 .
1 112 GLY 3 12 10 7 70.0 0.4 .
1 113 SER 4 13 11 7 63.6 0.1 .
1 114 TYR 6 24 25 8 32.0 -1.6 >sigma
1 115 GLU 5 16 13 9 69.2 0.4 .
1 116 MET 6 36 27 17 63.0 0.1 .
1 117 THR 4 23 15 10 66.7 0.3 .
1 118 ILE 6 29 34 14 41.2 -1.1 >sigma
1 119 THR 4 17 15 9 60.0 -0.1 .
1 120 PRO 5 3 10 3 30.0 -1.7 >sigma
1 121 TYR 6 16 13 8 61.5 -0.0 .
1 122 GLN 7 11 5 5 100.0 2.0 >sigma
1 123 VAL 5 18 17 9 52.9 -0.5 .
1 124 ASP 4 8 6 5 83.3 1.2 >sigma
1 125 LYS 7 10 8 2 25.0 -2.0 >sigma
1 126 VAL 5 26 18 8 44.4 -0.9 .
1 127 ALA 3 18 13 10 76.9 0.8 .
1 128 CYS 4 17 12 7 58.3 -0.2 .
1 129 LYS 7 13 9 8 88.9 1.5 >sigma
1 130 ASP 4 19 18 11 61.1 -0.0 .
1 131 GLY 3 9 7 7 100.0 2.0 >sigma
1 132 ASP 4 10 6 6 100.0 2.0 >sigma
1 133 ASP 4 5 6 4 66.7 0.3 .
1 134 PHE 7 8 11 4 36.4 -1.4 >sigma
1 135 VAL 5 20 20 11 55.0 -0.4 .
1 136 GLN 7 25 16 10 62.5 0.0 .
1 137 LEU 7 26 32 12 37.5 -1.3 >sigma
1 138 PRO 5 4 12 3 25.0 -2.0 >sigma
1 139 ILE 6 32 31 20 64.5 0.2 .
1 140 PRO 5 7 5 4 80.0 1.0 .
1 141 LYS 7 9 5 4 80.0 1.0 .
1 142 LEU 7 27 19 9 47.4 -0.8 .
1 143 THR 4 10 5 4 80.0 1.0 .
1 144 PRO 5 7 2 2 100.0 2.0 >sigma
1 145 PRO 5 7 8 2 25.0 -2.0 >sigma
1 146 ASP 4 10 5 4 80.0 1.0 .
1 147 SER 4 14 6 5 83.3 1.2 >sigma
1 148 GLU 5 13 8 6 75.0 0.7 .
1 149 ILE 6 33 26 16 61.5 -0.0 .
1 150 VAL 5 20 16 7 43.8 -1.0 .
1 151 SER 4 14 17 9 52.9 -0.5 .
1 152 HIS 6 17 15 11 73.3 0.6 .
1 153 LEU 7 30 39 15 38.5 -1.2 >sigma
1 154 THR 4 30 18 15 83.3 1.2 >sigma
1 155 VAL 5 28 40 15 37.5 -1.3 >sigma
1 156 ARG 7 17 15 9 60.0 -0.1 .
1 157 GLN 7 18 17 10 58.8 -0.2 .
1 158 THR 4 17 12 8 66.7 0.3 .
1 159 HIS 6 21 11 7 63.6 0.1 .
1 160 THR 4 13 10 7 70.0 0.4 .
1 161 PRO 5 5 4 3 75.0 0.7 .
1 162 TYR 6 17 12 6 50.0 -0.6 .
1 163 ASP 4 8 4 4 100.0 2.0 >sigma
1 164 TYR 6 14 15 10 66.7 0.3 .
1 165 VAL 5 27 34 15 44.1 -0.9 .
1 166 VAL 5 28 36 15 41.7 -1.1 >sigma
1 167 ASN 6 12 11 6 54.5 -0.4 .
1 168 GLY 3 14 10 7 70.0 0.4 .
1 169 SER 4 19 14 9 64.3 0.1 .
1 170 VAL 5 25 32 16 50.0 -0.6 .
1 171 TYR 6 15 24 8 33.3 -1.5 >sigma
1 172 PHE 7 28 43 15 34.9 -1.4 >sigma
1 173 LYS 7 22 17 8 47.1 -0.8 .
1 174 TYR 6 28 25 13 52.0 -0.5 .
1 175 SER 4 17 12 8 66.7 0.3 .
1 176 PRO 5 6 8 4 50.0 -0.6 .
1 177 THR 4 12 11 7 63.6 0.1 .
1 178 THR 4 17 20 7 35.0 -1.4 >sigma
1 179 GLY 3 20 12 10 83.3 1.2 >sigma
1 180 GLN 7 20 20 9 45.0 -0.9 .
1 181 VAL 5 31 40 16 40.0 -1.2 >sigma
1 182 THR 4 24 19 9 47.4 -0.8 .
1 183 VAL 5 26 33 12 36.4 -1.4 >sigma
1 184 ILE 6 31 19 11 57.9 -0.2 .
1 185 LYS 7 11 16 7 43.8 -1.0 .
1 186 LYS 7 13 11 7 63.6 0.1 .
1 187 ASP 4 9 7 5 71.4 0.5 .
1 188 GLU 5 14 6 6 100.0 2.0 >sigma
1 189 THR 4 18 16 10 62.5 0.0 .
1 190 PHE 7 26 33 14 42.4 -1.0 >sigma
1 191 PRO 5 8 4 2 50.0 -0.6 .
1 192 LYS 7 8 6 5 83.3 1.2 >sigma
1 193 ASN 6 17 13 8 61.5 -0.0 .
1 194 MET 6 38 31 19 61.3 -0.0 .
1 195 THR 4 17 12 7 58.3 -0.2 .
1 196 VAL 5 29 33 15 45.5 -0.9 .
1 197 THR 4 20 14 9 64.3 0.1 .
1 198 GLN 7 14 13 5 38.5 -1.2 >sigma
1 199 ASP 4 13 10 9 90.0 1.5 >sigma
1 200 ASP 4 16 14 10 71.4 0.5 .
1 201 ASN 6 18 21 8 38.1 -1.3 >sigma
1 202 THR 4 16 27 8 29.6 -1.7 >sigma
1 203 SER 4 15 10 6 60.0 -0.1 .
1 204 PHE 7 12 41 6 14.6 -2.5 >sigma
1 205 ILE 6 24 23 11 47.8 -0.7 .
1 206 PHE 7 35 51 23 45.1 -0.9 .
1 207 ASN 6 18 11 8 72.7 0.6 .
1 208 LEU 7 41 33 18 54.5 -0.4 .
1 209 ASN 6 13 8 5 62.5 0.0 .
1 210 SER 4 17 14 10 71.4 0.5 .
1 211 GLU 5 14 13 9 69.2 0.4 .
1 212 LYS 7 9 4 4 100.0 2.0 >sigma
stop_
save_