Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
479638 | 2rr8 RC | 11175 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rr8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 190
_NOE_completeness_stats.Total_atom_count 3078
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1076
_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 34.5
_NOE_completeness_stats.Constraint_unexpanded_count 1603
_NOE_completeness_stats.Constraint_count 1603
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2380
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 300
_NOE_completeness_stats.Constraint_surplus_count 105
_NOE_completeness_stats.Constraint_observed_count 1198
_NOE_completeness_stats.Constraint_expected_count 2292
_NOE_completeness_stats.Constraint_matched_count 791
_NOE_completeness_stats.Constraint_unmatched_count 407
_NOE_completeness_stats.Constraint_exp_nonobs_count 1501
_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 421 892 301 33.7 -0.7 .
medium-range 377 588 212 36.1 1.0 >sigma
long-range 400 812 278 34.2 -0.3 .
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 7 5 0 0 3 1 1 0 0 0 . 0 71.4 71.4
shell 2.00 2.50 171 98 0 7 37 35 16 1 2 0 . 0 57.3 57.9
shell 2.50 3.00 407 232 0 3 44 115 59 11 0 0 . 0 57.0 57.3
shell 3.00 3.50 641 219 0 2 19 96 76 20 5 1 . 0 34.2 45.2
shell 3.50 4.00 1066 237 0 0 4 37 122 58 14 2 . 0 22.2 34.5
shell 4.00 4.50 1564 201 0 0 0 6 48 106 35 6 . 0 12.9 25.7
shell 4.50 5.00 2339 124 0 0 0 1 4 41 67 11 . 0 5.3 18.0
shell 5.00 5.50 2886 72 0 0 0 0 0 8 42 22 . 0 2.5 13.1
shell 5.50 6.00 3614 7 0 0 0 0 0 0 4 3 . 0 0.2 9.4
shell 6.00 6.50 3886 3 0 0 0 0 0 1 2 0 . 0 0.1 7.2
shell 6.50 7.00 4196 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 7.00 7.50 4490 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 7.50 8.00 5086 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.00 8.50 5657 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
shell 8.50 9.00 5938 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 41948 1198 0 12 107 291 326 246 171 45 . 0 . .
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 -1.8 >sigma
1 2 PRO 5 0 6 0 0.0 -1.8 >sigma
1 3 LEU 7 0 9 0 0.0 -1.8 >sigma
1 4 GLY 3 0 8 0 0.0 -1.8 >sigma
1 5 SER 4 0 7 0 0.0 -1.8 >sigma
1 6 LEU 7 0 9 0 0.0 -1.8 >sigma
1 7 THR 4 0 9 0 0.0 -1.8 >sigma
1 8 ALA 3 0 6 0 0.0 -1.8 >sigma
1 9 GLU 5 1 5 1 20.0 -0.7 .
1 10 GLU 5 2 8 2 25.0 -0.4 .
1 11 MET 6 2 10 2 20.0 -0.7 .
1 12 ASP 4 1 9 1 11.1 -1.2 >sigma
1 13 GLU 5 2 9 1 11.1 -1.2 >sigma
1 14 ARG 7 2 10 1 10.0 -1.2 >sigma
1 15 ARG 7 0 10 0 0.0 -1.8 >sigma
1 16 ARG 7 0 8 0 0.0 -1.8 >sigma
1 17 GLN 7 2 20 1 5.0 -1.5 >sigma
1 18 ASN 6 1 10 0 0.0 -1.8 >sigma
1 19 VAL 5 6 21 3 14.3 -1.0 >sigma
1 20 ALA 3 7 36 6 16.7 -0.9 .
1 21 TYR 6 20 38 14 36.8 0.2 .
1 22 GLU 5 12 21 9 42.9 0.5 .
1 23 TYR 6 24 42 17 40.5 0.4 .
1 24 LEU 7 44 56 29 51.8 1.0 .
1 25 CYS 4 19 22 13 59.1 1.4 >sigma
1 26 HIS 6 22 26 9 34.6 0.1 .
1 27 LEU 7 25 54 21 38.9 0.3 .
1 28 GLU 5 14 28 7 25.0 -0.4 .
1 29 GLU 5 3 27 3 11.1 -1.2 >sigma
1 30 ALA 3 19 26 14 53.8 1.1 >sigma
1 31 LYS 7 7 45 6 13.3 -1.1 >sigma
1 32 ARG 7 5 23 4 17.4 -0.8 .
1 33 TRP 10 27 50 15 30.0 -0.2 .
1 34 MET 6 11 42 7 16.7 -0.9 .
1 35 GLU 5 19 35 14 40.0 0.4 .
1 36 ALA 3 19 14 10 71.4 2.0 >sigma
1 37 CYS 4 9 14 6 42.9 0.5 .
1 38 LEU 7 13 31 7 22.6 -0.6 .
1 39 GLY 3 8 12 6 50.0 0.9 .
1 40 GLU 5 11 12 5 41.7 0.5 .
1 41 ASP 4 5 5 1 20.0 -0.7 .
1 42 LEU 7 27 42 15 35.7 0.1 .
1 43 PRO 5 6 25 6 24.0 -0.5 .
1 44 PRO 5 5 23 4 17.4 -0.8 .
1 45 THR 4 17 41 15 36.6 0.2 .
1 46 THR 4 12 21 8 38.1 0.3 .
1 47 GLU 5 6 25 4 16.0 -0.9 .
1 48 LEU 7 16 62 10 16.1 -0.9 .
1 49 GLU 5 15 25 12 48.0 0.8 .
1 50 GLU 5 8 19 5 26.3 -0.4 .
1 51 GLY 3 11 15 2 13.3 -1.1 >sigma
1 52 LEU 7 15 37 7 18.9 -0.8 .
1 53 ARG 7 10 27 7 25.9 -0.4 .
1 54 ASN 6 16 26 9 34.6 0.1 .
1 55 GLY 3 17 27 11 40.7 0.4 .
1 56 VAL 5 15 36 10 27.8 -0.3 .
1 57 TYR 6 14 39 9 23.1 -0.5 .
1 58 LEU 7 39 53 20 37.7 0.3 .
1 59 ALA 3 23 31 17 54.8 1.2 >sigma
1 60 LYS 7 5 28 5 17.9 -0.8 .
1 61 LEU 7 24 34 12 35.3 0.1 .
1 62 GLY 3 25 23 14 60.9 1.5 >sigma
1 63 ASN 6 12 24 9 37.5 0.2 .
1 64 PHE 7 10 26 7 26.9 -0.3 .
1 65 PHE 7 12 33 7 21.2 -0.6 .
1 66 SER 4 5 24 3 12.5 -1.1 >sigma
1 67 PRO 5 3 15 3 20.0 -0.7 .
1 68 LYS 7 3 14 2 14.3 -1.0 >sigma
1 69 VAL 5 10 33 6 18.2 -0.8 .
1 70 VAL 5 15 41 10 24.4 -0.5 .
1 71 SER 4 6 19 5 26.3 -0.4 .
1 72 LEU 7 0 7 0 0.0 -1.8 >sigma
1 73 LYS 7 1 7 1 14.3 -1.0 >sigma
1 74 LYS 7 7 18 5 27.8 -0.3 .
1 75 ILE 6 15 37 11 29.7 -0.2 .
1 76 TYR 6 7 17 4 23.5 -0.5 .
1 77 ASP 4 3 10 2 20.0 -0.7 .
1 78 ARG 7 10 21 7 33.3 0.0 .
1 79 GLU 5 5 17 5 29.4 -0.2 .
1 80 GLN 7 9 20 4 20.0 -0.7 .
1 81 THR 4 14 17 10 58.8 1.4 >sigma
1 82 ARG 7 12 16 7 43.8 0.6 .
1 83 TYR 6 33 38 21 55.3 1.2 >sigma
1 84 LYS 7 14 16 8 50.0 0.9 .
1 85 ALA 3 16 17 10 58.8 1.4 >sigma
1 86 THR 4 9 12 7 58.3 1.3 >sigma
1 87 GLY 3 13 13 8 61.5 1.5 >sigma
1 88 LEU 7 22 37 15 40.5 0.4 .
1 89 HIS 6 11 24 5 20.8 -0.7 .
1 90 PHE 7 2 12 1 8.3 -1.3 >sigma
1 91 ARG 7 3 26 3 11.5 -1.1 >sigma
1 92 HIS 6 15 36 10 27.8 -0.3 .
1 93 THR 4 20 28 15 53.6 1.1 >sigma
1 94 ASP 4 18 14 10 71.4 2.0 >sigma
1 95 ASN 6 19 33 18 54.5 1.1 >sigma
1 96 VAL 5 24 53 18 34.0 0.0 .
1 97 ILE 6 17 26 13 50.0 0.9 .
1 98 GLN 7 18 27 13 48.1 0.8 .
1 99 TRP 10 44 63 27 42.9 0.5 .
1 100 LEU 7 14 35 14 40.0 0.4 .
1 101 ASN 6 11 17 9 52.9 1.1 >sigma
1 102 ALA 3 16 33 13 39.4 0.3 .
1 103 MET 6 13 45 10 22.2 -0.6 .
1 104 ASP 4 0 16 0 0.0 -1.8 >sigma
1 105 GLU 5 1 16 0 0.0 -1.8 >sigma
1 106 ILE 6 22 34 13 38.2 0.3 .
1 107 GLY 3 13 10 4 40.0 0.4 .
1 108 LEU 7 16 42 5 11.9 -1.1 >sigma
1 109 PRO 5 8 40 7 17.5 -0.8 .
1 110 LYS 7 12 19 10 52.6 1.0 >sigma
1 111 ILE 6 19 39 11 28.2 -0.3 .
1 112 PHE 7 32 54 15 27.8 -0.3 .
1 113 TYR 6 21 32 14 43.8 0.6 .
1 114 PRO 5 7 34 6 17.6 -0.8 .
1 115 GLU 5 8 17 3 17.6 -0.8 .
1 116 THR 4 9 24 6 25.0 -0.4 .
1 117 THR 4 4 14 3 21.4 -0.6 .
1 118 ASP 4 10 22 7 31.8 -0.1 .
1 119 ILE 6 23 44 18 40.9 0.4 .
1 120 TYR 6 19 26 17 65.4 1.7 >sigma
1 121 ASP 4 8 10 2 20.0 -0.7 .
1 122 ARG 7 3 5 1 20.0 -0.7 .
1 123 LYS 7 4 8 2 25.0 -0.4 .
1 124 ASN 6 8 10 3 30.0 -0.2 .
1 125 MET 6 14 28 9 32.1 -0.0 .
1 126 PRO 5 8 28 7 25.0 -0.4 .
1 127 ARG 7 14 22 7 31.8 -0.1 .
1 128 CYS 4 10 25 5 20.0 -0.7 .
1 129 ILE 6 28 53 20 37.7 0.3 .
1 130 TYR 6 29 40 24 60.0 1.4 >sigma
1 131 CYS 4 8 24 7 29.2 -0.2 .
1 132 ILE 6 33 51 20 39.2 0.3 .
1 133 HIS 6 27 32 17 53.1 1.1 >sigma
1 134 ALA 3 32 25 16 64.0 1.7 >sigma
1 135 LEU 7 23 38 13 34.2 0.1 .
1 136 SER 4 21 24 11 45.8 0.7 .
1 137 LEU 7 16 19 7 36.8 0.2 .
1 138 TYR 6 29 42 24 57.1 1.3 >sigma
1 139 LEU 7 37 43 20 46.5 0.7 .
1 140 PHE 7 23 21 9 42.9 0.5 .
1 141 LYS 7 18 17 9 52.9 1.1 >sigma
1 142 LEU 7 24 33 15 45.5 0.7 .
1 143 GLY 3 15 9 5 55.6 1.2 >sigma
1 144 LEU 7 5 7 1 14.3 -1.0 >sigma
1 145 ALA 3 17 22 12 54.5 1.1 >sigma
1 146 PRO 5 6 14 5 35.7 0.1 .
1 147 GLN 7 6 11 5 45.5 0.7 .
1 148 ILE 6 31 39 17 43.6 0.6 .
1 149 GLN 7 6 8 3 37.5 0.2 .
1 150 ASP 4 1 9 0 0.0 -1.8 >sigma
1 151 LEU 7 2 10 1 10.0 -1.2 >sigma
1 152 TYR 6 14 17 12 70.6 2.0 >sigma
1 153 GLY 3 9 10 7 70.0 2.0 >sigma
1 154 LYS 7 9 12 6 50.0 0.9 .
1 155 VAL 5 14 21 9 42.9 0.5 .
1 156 ASP 4 3 10 3 30.0 -0.2 .
1 157 PHE 7 17 54 14 25.9 -0.4 .
1 158 THR 4 18 20 11 55.0 1.2 >sigma
1 159 GLU 5 13 12 7 58.3 1.3 >sigma
1 160 GLU 5 4 15 3 20.0 -0.7 .
1 161 GLU 5 9 34 9 26.5 -0.4 .
1 162 ILE 6 33 53 25 47.2 0.8 .
1 163 ASN 6 12 22 9 40.9 0.4 .
1 164 ASN 6 7 15 5 33.3 0.0 .
1 165 MET 6 25 42 18 42.9 0.5 .
1 166 LYS 7 15 31 11 35.5 0.1 .
1 167 THR 4 16 21 12 57.1 1.3 >sigma
1 168 GLU 5 9 18 7 38.9 0.3 .
1 169 LEU 7 15 38 10 26.3 -0.4 .
1 170 GLU 5 12 15 7 46.7 0.7 .
1 171 LYS 7 13 18 10 55.6 1.2 >sigma
1 172 TYR 6 22 24 17 70.8 2.0 >sigma
1 173 GLY 3 9 11 7 63.6 1.6 >sigma
1 174 ILE 6 19 32 12 37.5 0.2 .
1 175 GLN 7 3 6 1 16.7 -0.9 .
1 176 MET 6 9 29 8 27.6 -0.3 .
1 177 PRO 5 4 19 4 21.1 -0.6 .
1 178 ALA 3 3 14 3 21.4 -0.6 .
1 179 PHE 7 13 34 13 38.2 0.3 .
1 180 SER 4 1 11 1 9.1 -1.3 >sigma
1 181 LYS 7 4 14 4 28.6 -0.2 .
1 182 ILE 6 22 41 19 46.3 0.7 .
1 183 GLY 3 9 15 7 46.7 0.7 .
1 184 GLY 3 9 12 7 58.3 1.3 >sigma
1 185 ILE 6 19 37 15 40.5 0.4 .
1 186 LEU 7 21 40 16 40.0 0.4 .
1 187 ALA 3 11 16 7 43.8 0.6 .
1 188 ASN 6 9 12 7 58.3 1.3 >sigma
1 189 GLU 5 9 11 7 63.6 1.6 >sigma
1 190 LEU 7 4 3 3 100.0 3.6 >sigma
stop_
save_