Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612329 | 2n8m RC | 25855 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n8m
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 12
_NOE_completeness_stats.Residue_count 198
_NOE_completeness_stats.Total_atom_count 3150
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1086
_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 27.4
_NOE_completeness_stats.Constraint_unexpanded_count 1772
_NOE_completeness_stats.Constraint_count 1779
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2308
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 12
_NOE_completeness_stats.Constraint_intraresidue_count 886
_NOE_completeness_stats.Constraint_surplus_count 27
_NOE_completeness_stats.Constraint_observed_count 854
_NOE_completeness_stats.Constraint_expected_count 2281
_NOE_completeness_stats.Constraint_matched_count 625
_NOE_completeness_stats.Constraint_unmatched_count 229
_NOE_completeness_stats.Constraint_exp_nonobs_count 1656
_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 380 837 303 36.2 1.4 >sigma
medium-range 146 464 103 22.2 -0.4 .
long-range 299 918 206 22.4 -0.4 .
intermolecular 29 62 13 21.0 -0.6 .
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 16 9 1 5 2 0 1 0 0 0 . 0 56.3 56.3
shell 2.00 2.50 185 118 0 11 39 51 15 1 0 0 . 1 63.8 63.2
shell 2.50 3.00 428 186 0 5 32 71 50 13 7 1 . 7 43.5 49.8
shell 3.00 3.50 620 168 0 1 10 29 63 36 18 1 . 10 27.1 38.5
shell 3.50 4.00 1032 144 0 0 0 17 32 38 25 10 . 22 14.0 27.4
shell 4.00 4.50 1713 99 0 1 1 4 9 28 23 8 . 25 5.8 18.1
shell 4.50 5.00 2348 59 0 0 1 1 2 6 7 13 . 29 2.5 12.3
shell 5.00 5.50 3007 41 0 0 0 0 1 5 5 1 . 29 1.4 8.8
shell 5.50 6.00 3497 17 0 1 0 0 0 1 0 1 . 14 0.5 6.5
shell 6.00 6.50 3825 7 0 0 0 0 0 0 1 0 . 6 0.2 5.1
shell 6.50 7.00 4239 2 0 0 0 0 0 0 1 0 . 1 0.0 4.1
shell 7.00 7.50 4492 1 0 0 0 0 0 0 0 0 . 1 0.0 3.4
shell 7.50 8.00 5147 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
shell 8.00 8.50 5304 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
shell 8.50 9.00 5903 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0
sums . . 41756 851 1 24 85 173 173 128 87 35 . 145 . .
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 -1.4 >sigma
1 2 ALA 3 0 5 0 0.0 -1.4 >sigma
1 3 MET 6 0 6 0 0.0 -1.4 >sigma
1 4 GLY 3 0 6 0 0.0 -1.4 >sigma
1 5 PRO 5 0 7 0 0.0 -1.4 >sigma
1 6 SER 4 0 7 0 0.0 -1.4 >sigma
1 7 SER 4 0 7 0 0.0 -1.4 >sigma
1 8 VAL 5 0 9 0 0.0 -1.4 >sigma
1 9 SER 4 0 7 0 0.0 -1.4 >sigma
1 10 GLY 3 0 5 0 0.0 -1.4 >sigma
1 11 ALA 3 0 6 0 0.0 -1.4 >sigma
1 12 ALA 3 0 8 0 0.0 -1.4 >sigma
1 13 PRO 5 0 7 0 0.0 -1.4 >sigma
1 14 PHE 7 0 7 0 0.0 -1.4 >sigma
1 15 SER 4 0 6 0 0.0 -1.4 >sigma
1 16 SER 4 0 5 0 0.0 -1.4 >sigma
1 17 PHE 7 1 4 1 25.0 -0.0 .
1 18 MET 6 2 8 2 25.0 -0.0 .
1 19 PRO 5 1 9 1 11.1 -0.8 .
1 20 PRO 5 3 7 2 28.6 0.1 .
1 21 GLU 5 5 7 4 57.1 1.7 >sigma
1 22 GLN 7 11 18 8 44.4 1.0 >sigma
1 23 GLU 5 6 11 5 45.5 1.1 >sigma
1 24 THR 4 8 16 6 37.5 0.6 .
1 25 VAL 5 17 35 10 28.6 0.1 .
1 26 HIS 6 8 27 6 22.2 -0.2 .
1 27 VAL 5 12 35 10 28.6 0.1 .
1 28 PHE 7 15 39 13 33.3 0.4 .
1 29 ILE 6 20 54 16 29.6 0.2 .
1 30 PRO 5 12 23 10 43.5 1.0 .
1 31 ALA 3 13 23 10 43.5 1.0 .
1 32 GLN 7 8 11 5 45.5 1.1 >sigma
1 33 ALA 3 22 32 19 59.4 1.8 >sigma
1 34 VAL 5 26 46 19 41.3 0.8 .
1 35 GLY 3 6 11 6 54.5 1.6 >sigma
1 36 ALA 3 14 25 13 52.0 1.4 >sigma
1 37 ILE 6 22 52 18 34.6 0.5 .
1 38 ILE 6 17 50 13 26.0 0.0 .
1 39 GLY 3 6 15 5 33.3 0.4 .
1 40 ASP 4 0 11 0 0.0 -1.4 >sigma
1 41 ASP 4 0 9 0 0.0 -1.4 >sigma
1 42 GLY 3 3 12 2 16.7 -0.5 .
1 43 GLN 7 0 15 0 0.0 -1.4 >sigma
1 44 HIS 6 4 19 4 21.1 -0.3 .
1 45 ILE 6 14 62 12 19.4 -0.4 .
1 46 LYS 7 6 25 5 20.0 -0.3 .
1 47 GLN 7 5 15 4 26.7 0.0 .
1 48 LEU 7 16 50 14 28.0 0.1 .
1 49 SER 4 5 26 5 19.2 -0.4 .
1 50 ARG 7 5 12 5 41.7 0.9 .
1 51 PHE 7 7 23 6 26.1 0.0 .
1 52 ALA 3 6 33 5 15.2 -0.6 .
1 53 SER 4 5 10 4 40.0 0.8 .
1 54 ALA 3 12 22 10 45.5 1.1 >sigma
1 55 SER 4 12 11 8 72.7 2.6 >sigma
1 56 ILE 6 12 41 9 22.0 -0.2 .
1 57 LYS 7 14 28 12 42.9 0.9 .
1 58 ILE 6 15 37 5 13.5 -0.7 .
1 59 ALA 3 9 14 7 50.0 1.3 >sigma
1 60 PRO 5 3 8 3 37.5 0.6 .
1 61 PRO 5 2 7 2 28.6 0.1 .
1 62 GLU 5 8 10 7 70.0 2.4 >sigma
1 63 THR 4 18 14 10 71.4 2.5 >sigma
1 64 PRO 5 9 8 5 62.5 2.0 >sigma
1 65 ASP 4 9 8 4 50.0 1.3 >sigma
1 66 SER 4 5 7 2 28.6 0.1 .
1 67 LYS 7 3 14 2 14.3 -0.6 .
1 68 VAL 5 19 34 13 38.2 0.7 .
1 69 ARG 7 12 31 10 32.3 0.4 .
1 70 MET 6 11 25 9 36.0 0.6 .
1 71 VAL 5 13 40 7 17.5 -0.5 .
1 72 VAL 5 13 39 13 33.3 0.4 .
1 73 ILE 6 13 41 8 19.5 -0.3 .
1 74 THR 4 19 25 13 52.0 1.4 >sigma
1 75 GLY 3 5 14 4 28.6 0.1 .
1 76 PRO 5 8 20 7 35.0 0.5 .
1 77 PRO 5 5 12 3 25.0 -0.0 .
1 78 GLU 5 4 18 2 11.1 -0.8 .
1 79 ALA 3 9 32 7 21.9 -0.2 .
1 80 GLN 7 5 26 4 15.4 -0.6 .
1 81 PHE 7 4 21 4 19.0 -0.4 .
1 82 LYS 7 5 26 3 11.5 -0.8 .
1 83 ALA 3 9 29 8 27.6 0.1 .
1 84 GLN 7 6 30 5 16.7 -0.5 .
1 85 GLY 3 0 17 0 0.0 -1.4 >sigma
1 86 ARG 7 9 25 6 24.0 -0.1 .
1 87 ILE 6 13 47 8 17.0 -0.5 .
1 88 TYR 6 27 59 20 33.9 0.4 .
1 89 GLY 3 5 12 5 41.7 0.9 .
1 90 LYS 7 16 45 13 28.9 0.2 .
1 91 LEU 7 27 64 19 29.7 0.2 .
1 92 LYS 7 12 24 10 41.7 0.9 .
1 93 GLU 5 15 21 10 47.6 1.2 >sigma
1 94 GLU 5 16 34 11 32.4 0.4 .
1 95 ASN 6 4 9 3 33.3 0.4 .
1 96 PHE 7 25 35 16 45.7 1.1 >sigma
1 97 PHE 7 19 33 14 42.4 0.9 .
1 98 GLY 3 8 10 5 50.0 1.3 >sigma
1 99 PRO 5 10 13 6 46.2 1.1 >sigma
1 100 LYS 7 7 12 4 33.3 0.4 .
1 101 GLU 5 8 10 4 40.0 0.8 .
1 102 GLU 5 9 8 6 75.0 2.7 >sigma
1 103 VAL 5 23 50 19 38.0 0.7 .
1 104 LYS 7 10 19 8 42.1 0.9 .
1 105 LEU 7 27 45 21 46.7 1.1 >sigma
1 106 GLU 5 17 22 13 59.1 1.8 >sigma
1 107 THR 4 14 37 12 32.4 0.4 .
1 108 HIS 6 11 29 10 34.5 0.5 .
1 109 ILE 6 8 45 8 17.8 -0.4 .
1 110 ARG 7 14 22 9 40.9 0.8 .
1 111 VAL 5 19 47 16 34.0 0.4 .
1 112 PRO 5 14 29 11 37.9 0.7 .
1 113 ALA 3 17 36 12 33.3 0.4 .
1 114 SER 4 2 12 0 0.0 -1.4 >sigma
1 115 ALA 3 13 34 12 35.3 0.5 .
1 116 ALA 3 17 31 14 45.2 1.1 >sigma
1 117 GLY 3 13 16 9 56.3 1.7 >sigma
1 118 ARG 7 22 48 13 27.1 0.1 .
1 119 VAL 5 18 49 11 22.4 -0.2 .
1 120 ILE 6 16 51 10 19.6 -0.3 .
1 121 GLY 3 4 16 2 12.5 -0.7 .
1 122 LYS 7 2 18 2 11.1 -0.8 .
1 123 GLY 3 1 12 1 8.3 -1.0 .
1 124 GLY 3 1 18 1 5.6 -1.1 >sigma
1 125 LYS 7 2 18 2 11.1 -0.8 .
1 126 THR 4 3 25 1 4.0 -1.2 >sigma
1 127 VAL 5 6 46 4 8.7 -0.9 .
1 128 ASN 6 5 16 5 31.3 0.3 .
1 129 GLU 5 2 14 2 14.3 -0.6 .
1 130 LEU 7 8 44 7 15.9 -0.5 .
1 131 GLN 7 4 27 4 14.8 -0.6 .
1 132 ASN 6 0 11 0 0.0 -1.4 >sigma
1 133 LEU 7 0 10 0 0.0 -1.4 >sigma
1 134 THR 4 6 26 3 11.5 -0.8 .
1 135 ALA 3 6 13 4 30.8 0.3 .
1 136 ALA 3 20 32 13 40.6 0.8 .
1 137 GLU 5 7 29 4 13.8 -0.7 .
1 138 VAL 5 7 54 4 7.4 -1.0 >sigma
1 139 VAL 5 13 32 7 21.9 -0.2 .
1 140 VAL 5 9 39 6 15.4 -0.6 .
1 141 PRO 5 6 21 1 4.8 -1.2 >sigma
1 142 ARG 7 6 16 3 18.8 -0.4 .
1 143 ASP 4 3 12 3 25.0 -0.0 .
1 144 GLN 7 6 11 4 36.4 0.6 .
1 145 THR 4 7 8 4 50.0 1.3 >sigma
1 146 PRO 5 14 20 8 40.0 0.8 .
1 147 ASP 4 11 16 8 50.0 1.3 >sigma
1 148 GLU 5 9 13 8 61.5 1.9 >sigma
1 149 ASN 6 10 18 9 50.0 1.3 >sigma
1 150 GLU 5 12 19 7 36.8 0.6 .
1 151 GLN 7 17 26 10 38.5 0.7 .
1 152 VAL 5 17 43 12 27.9 0.1 .
1 153 ILE 6 20 35 11 31.4 0.3 .
1 154 VAL 5 14 50 8 16.0 -0.5 .
1 155 LYS 7 15 42 11 26.2 0.0 .
1 156 ILE 6 16 60 12 20.0 -0.3 .
1 157 ILE 6 22 45 15 33.3 0.4 .
1 158 GLY 3 11 17 7 41.2 0.8 .
1 159 HIS 6 6 21 5 23.8 -0.1 .
1 160 PHE 7 5 30 3 10.0 -0.9 .
1 161 TYR 6 4 20 3 15.0 -0.6 .
1 162 ALA 3 7 32 7 21.9 -0.2 .
1 163 SER 4 3 23 3 13.0 -0.7 .
1 164 GLN 7 2 21 2 9.5 -0.9 .
1 165 MET 6 6 20 5 25.0 -0.0 .
1 166 ALA 3 12 31 7 22.6 -0.2 .
1 167 GLN 7 5 42 4 9.5 -0.9 .
1 168 ARG 7 4 16 4 25.0 -0.0 .
1 169 LYS 7 6 26 6 23.1 -0.2 .
1 170 ILE 6 8 53 6 11.3 -0.8 .
1 171 ARG 7 11 21 10 47.6 1.2 >sigma
1 172 ASP 4 9 15 9 60.0 1.9 >sigma
1 173 ILE 6 16 39 14 35.9 0.5 .
1 174 LEU 7 23 44 18 40.9 0.8 .
1 175 ALA 3 15 19 13 68.4 2.3 >sigma
1 176 GLN 7 9 21 9 42.9 0.9 .
1 177 VAL 5 16 44 12 27.3 0.1 .
1 178 LYS 7 10 25 9 36.0 0.6 .
1 179 GLN 7 5 19 3 15.8 -0.5 .
1 180 GLN 7 1 18 1 5.6 -1.1 >sigma
1 181 HIS 6 1 14 1 7.1 -1.0 >sigma
1 182 GLN 7 0 13 0 0.0 -1.4 >sigma
1 183 LYS 7 0 9 0 0.0 -1.4 >sigma
1 184 GLY 3 0 5 0 0.0 -1.4 >sigma
1 185 GLN 7 0 5 0 0.0 -1.4 >sigma
1 186 SER 4 0 6 0 0.0 -1.4 >sigma
1 187 GLY 3 0 7 0 0.0 -1.4 >sigma
1 188 GLN 7 0 7 0 0.0 -1.4 >sigma
1 189 LEU 7 0 6 0 0.0 -1.4 >sigma
1 190 GLN 7 0 5 0 0.0 -1.4 >sigma
1 191 ALA 3 0 3 0 0.0 -1.4 >sigma
2 1 U 8 1 4 0 0.0 -1.4 >sigma
2 2 C 10 14 17 4 23.5 -0.1 .
2 3 G 10 12 19 7 36.8 0.6 .
2 4 G 10 11 27 7 25.9 0.0 .
2 5 A 10 21 44 14 31.8 0.3 .
2 6 C 10 13 22 8 36.4 0.6 .
2 7 U 8 3 5 1 20.0 -0.3 .
stop_
save_