Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
476320 | 2rop RC | 11041 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rop
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 2109
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 733
_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 44.1
_NOE_completeness_stats.Constraint_unexpanded_count 1929
_NOE_completeness_stats.Constraint_count 1929
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1915
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 237
_NOE_completeness_stats.Constraint_surplus_count 31
_NOE_completeness_stats.Constraint_observed_count 1661
_NOE_completeness_stats.Constraint_expected_count 1887
_NOE_completeness_stats.Constraint_matched_count 833
_NOE_completeness_stats.Constraint_unmatched_count 828
_NOE_completeness_stats.Constraint_exp_nonobs_count 1054
_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 640 578 307 53.1 1.0 >sigma
medium-range 374 421 167 39.7 -0.6 .
long-range 647 888 359 40.4 -0.5 .
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 3 2 0 0 0 0 1 1 0 0 . 0 66.7 66.7
shell 2.00 2.50 206 137 0 0 3 33 26 22 18 16 . 19 66.5 66.5
shell 2.50 3.00 362 199 0 0 1 3 19 58 61 28 . 29 55.0 59.2
shell 3.00 3.50 491 207 0 0 0 1 7 35 53 51 . 60 42.2 51.3
shell 3.50 4.00 825 288 0 0 0 0 7 32 62 79 . 108 34.9 44.1
shell 4.00 4.50 1259 329 0 0 0 0 0 14 47 84 . 184 26.1 36.9
shell 4.50 5.00 1764 246 0 0 0 0 0 0 14 42 . 190 13.9 28.7
shell 5.00 5.50 2076 158 0 0 0 0 0 0 0 16 . 142 7.6 22.4
shell 5.50 6.00 2359 64 0 0 0 0 0 0 0 0 . 64 2.7 17.4
shell 6.00 6.50 2614 30 0 0 0 0 0 0 0 0 . 30 1.1 13.9
shell 6.50 7.00 2760 0 0 0 0 0 0 0 0 0 . 0 0.0 11.3
shell 7.00 7.50 2903 1 0 0 0 0 0 0 0 0 . 1 0.0 9.4
shell 7.50 8.00 3118 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 8.00 8.50 3465 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 8.50 9.00 3565 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
sums . . 27770 1661 0 0 4 37 60 162 255 316 . 827 . .
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 20 VAL 5 26 16 11 68.8 1.4 >sigma
1 21 THR 4 24 17 11 64.7 1.2 >sigma
1 22 LEU 7 38 40 18 45.0 -0.0 .
1 23 GLN 7 26 19 11 57.9 0.7 .
1 24 LEU 7 26 55 9 16.4 -1.8 >sigma
1 25 ARG 7 33 27 15 55.6 0.6 .
1 26 ILE 6 41 45 23 51.1 0.3 .
1 27 ASP 4 32 17 12 70.6 1.5 >sigma
1 28 GLY 3 13 10 3 30.0 -1.0 .
1 29 MET 6 16 34 8 23.5 -1.4 >sigma
1 30 HIS 6 0 9 0 0.0 -2.8 >sigma
1 31 CYS 4 4 8 0 0.0 -2.8 >sigma
1 32 LYS 7 9 12 2 16.7 -1.8 >sigma
1 33 SER 4 12 10 4 40.0 -0.4 .
1 34 CYS 4 25 16 6 37.5 -0.5 .
1 35 VAL 5 33 39 10 25.6 -1.2 >sigma
1 36 LEU 7 28 20 10 50.0 0.3 .
1 37 ASN 6 28 26 12 46.2 0.0 .
1 38 ILE 6 48 50 23 46.0 0.0 .
1 39 GLU 5 23 23 12 52.2 0.4 .
1 40 GLU 5 20 17 8 47.1 0.1 .
1 41 ASN 6 35 32 21 65.6 1.2 >sigma
1 42 ILE 6 55 62 34 54.8 0.6 .
1 43 GLY 3 19 23 9 39.1 -0.4 .
1 44 GLN 7 14 14 6 42.9 -0.2 .
1 45 LEU 7 28 38 10 26.3 -1.2 >sigma
1 46 LEU 7 17 17 9 52.9 0.4 .
1 47 GLY 3 23 27 15 55.6 0.6 .
1 48 VAL 5 26 52 14 26.9 -1.2 >sigma
1 49 GLN 7 11 9 6 66.7 1.3 >sigma
1 50 SER 4 21 26 13 50.0 0.3 .
1 51 ILE 6 20 43 15 34.9 -0.7 .
1 52 GLN 7 19 26 9 34.6 -0.7 .
1 53 VAL 5 19 27 10 37.0 -0.5 .
1 54 SER 4 14 10 5 50.0 0.3 .
1 55 LEU 7 12 31 4 12.9 -2.0 >sigma
1 56 GLU 5 13 11 7 63.6 1.1 >sigma
1 57 ASN 6 18 12 7 58.3 0.8 .
1 58 LYS 7 15 14 7 50.0 0.3 .
1 59 THR 4 29 25 10 40.0 -0.4 .
1 60 ALA 3 30 27 15 55.6 0.6 .
1 61 GLN 7 32 27 12 44.4 -0.1 .
1 62 VAL 5 42 48 19 39.6 -0.4 .
1 63 LYS 7 27 38 11 28.9 -1.0 >sigma
1 64 TYR 6 57 52 26 50.0 0.3 .
1 65 ASP 4 14 18 8 44.4 -0.1 .
1 66 PRO 5 19 19 11 57.9 0.7 .
1 67 SER 4 10 10 4 40.0 -0.4 .
1 68 CYS 4 23 25 16 64.0 1.1 >sigma
1 69 THR 4 29 32 18 56.3 0.6 .
1 70 SER 4 13 14 6 42.9 -0.2 .
1 71 PRO 5 7 25 5 20.0 -1.6 >sigma
1 72 VAL 5 14 17 9 52.9 0.4 .
1 73 ALA 3 18 16 10 62.5 1.0 >sigma
1 74 LEU 7 31 43 19 44.2 -0.1 .
1 75 GLN 7 30 44 19 43.2 -0.2 .
1 76 ARG 7 3 17 2 11.8 -2.1 >sigma
1 77 ALA 3 10 14 6 42.9 -0.2 .
1 78 ILE 6 28 53 16 30.2 -1.0 .
1 79 GLU 5 19 25 9 36.0 -0.6 .
1 80 ALA 3 12 12 5 41.7 -0.2 .
1 81 LEU 7 34 36 20 55.6 0.6 .
1 82 PRO 5 5 37 4 10.8 -2.2 >sigma
1 83 PRO 5 12 12 4 33.3 -0.8 .
1 84 GLY 3 10 8 2 25.0 -1.3 >sigma
1 85 ASN 6 17 22 6 27.3 -1.1 >sigma
1 86 PHE 7 40 40 11 27.5 -1.1 >sigma
1 87 LYS 7 28 16 12 75.0 1.8 >sigma
1 88 VAL 5 31 45 19 42.2 -0.2 .
1 89 SER 4 22 15 10 66.7 1.3 >sigma
1 90 LEU 7 18 34 9 26.5 -1.2 >sigma
1 120 THR 4 11 8 4 50.0 0.3 .
1 121 CYS 4 17 15 9 60.0 0.9 .
1 122 SER 4 18 17 10 58.8 0.8 .
1 123 THR 4 22 16 9 56.3 0.6 .
1 124 THR 4 33 27 17 63.0 1.1 >sigma
1 125 LEU 7 29 32 15 46.9 0.1 .
1 126 ILE 6 43 59 26 44.1 -0.1 .
1 127 ALA 3 26 25 16 64.0 1.1 >sigma
1 128 ILE 6 40 57 26 45.6 -0.0 .
1 129 ALA 3 26 15 10 66.7 1.3 >sigma
1 130 GLY 3 17 18 10 55.6 0.6 .
1 131 MET 6 25 44 19 43.2 -0.2 .
1 132 THR 4 7 14 2 14.3 -1.9 >sigma
1 133 CYS 4 19 14 7 50.0 0.3 .
1 134 ALA 3 14 14 4 28.6 -1.1 >sigma
1 135 SER 4 12 11 5 45.5 -0.0 .
1 136 CYS 4 20 26 9 34.6 -0.7 .
1 137 VAL 5 29 40 16 40.0 -0.4 .
1 138 HIS 6 18 17 9 52.9 0.4 .
1 139 SER 4 12 21 6 28.6 -1.1 >sigma
1 140 ILE 6 25 57 17 29.8 -1.0 .
1 141 GLU 5 27 30 15 50.0 0.3 .
1 142 GLY 3 9 12 5 41.7 -0.2 .
1 143 MET 6 11 25 6 24.0 -1.3 >sigma
1 144 ILE 6 23 49 11 22.4 -1.4 >sigma
1 145 SER 4 20 20 12 60.0 0.9 .
1 146 GLN 7 23 17 7 41.2 -0.3 .
1 147 LEU 7 24 28 11 39.3 -0.4 .
1 148 GLU 5 14 13 9 69.2 1.4 >sigma
1 149 GLY 3 25 23 16 69.6 1.5 >sigma
1 150 VAL 5 24 38 13 34.2 -0.7 .
1 151 GLN 7 21 24 12 50.0 0.3 .
1 152 GLN 7 33 25 18 72.0 1.6 >sigma
1 153 ILE 6 49 53 30 56.6 0.7 .
1 154 SER 4 26 14 9 64.3 1.1 >sigma
1 155 VAL 5 17 41 7 17.1 -1.8 >sigma
1 156 SER 4 12 15 6 40.0 -0.4 .
1 157 LEU 7 36 37 11 29.7 -1.0 .
1 158 ALA 3 14 13 6 46.2 0.0 .
1 159 GLU 5 21 12 8 66.7 1.3 >sigma
1 160 GLY 3 24 14 9 64.3 1.1 >sigma
1 161 THR 4 36 29 18 62.1 1.0 >sigma
1 162 ALA 3 27 32 17 53.1 0.5 .
1 163 THR 4 18 20 10 50.0 0.3 .
1 164 VAL 5 37 51 19 37.3 -0.5 .
1 165 LEU 7 45 48 23 47.9 0.1 .
1 166 TYR 6 75 46 34 73.9 1.7 >sigma
1 167 ASN 6 42 29 21 72.4 1.6 >sigma
1 168 PRO 5 27 25 16 64.0 1.1 >sigma
1 169 ALA 3 21 14 8 57.1 0.7 .
1 170 VAL 5 25 31 18 58.1 0.8 .
1 171 ILE 6 35 47 24 51.1 0.3 .
1 172 SER 4 20 19 12 63.2 1.1 >sigma
1 173 PRO 5 19 29 14 48.3 0.2 .
1 174 GLU 5 14 17 9 52.9 0.4 .
1 175 GLU 5 17 26 11 42.3 -0.2 .
1 176 LEU 7 34 52 20 38.5 -0.4 .
1 177 ARG 7 22 37 13 35.1 -0.7 .
1 178 ALA 3 8 18 4 22.2 -1.4 >sigma
1 179 ALA 3 15 19 8 42.1 -0.2 .
1 180 ILE 6 37 60 22 36.7 -0.6 .
1 181 GLU 5 24 24 13 54.2 0.5 .
1 182 ASP 4 16 11 6 54.5 0.5 .
1 183 MET 6 18 29 9 31.0 -0.9 .
1 184 GLY 3 14 9 6 66.7 1.3 >sigma
1 185 PHE 7 41 33 18 54.5 0.5 .
1 186 GLU 5 23 20 13 65.0 1.2 >sigma
1 187 ALA 3 42 32 22 68.8 1.4 >sigma
1 188 SER 4 25 15 12 80.0 2.1 >sigma
1 189 VAL 5 19 33 10 30.3 -0.9 .
1 190 VAL 5 12 19 7 36.8 -0.5 .
stop_
save_