Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589569 | 2mui RC | 6644 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mui
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 189
_NOE_completeness_stats.Total_atom_count 2825
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 991
_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 37.7
_NOE_completeness_stats.Constraint_unexpanded_count 2728
_NOE_completeness_stats.Constraint_count 2728
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2825
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 152
_NOE_completeness_stats.Constraint_intraresidue_count 576
_NOE_completeness_stats.Constraint_surplus_count 168
_NOE_completeness_stats.Constraint_observed_count 1832
_NOE_completeness_stats.Constraint_expected_count 2697
_NOE_completeness_stats.Constraint_matched_count 1018
_NOE_completeness_stats.Constraint_unmatched_count 814
_NOE_completeness_stats.Constraint_exp_nonobs_count 1679
_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 728 797 410 51.4 1.0 .
medium-range 387 572 202 35.3 -0.3 .
long-range 717 1328 406 30.6 -0.7 .
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 40 26 0 2 7 9 8 0 0 0 . 0 65.0 65.0
shell 2.00 2.50 370 196 8 6 58 65 40 12 6 1 . 0 53.0 54.1
shell 2.50 3.00 482 234 1 4 45 72 72 23 13 4 . 0 48.5 51.1
shell 3.00 3.50 696 259 0 0 19 54 101 47 28 10 . 0 37.2 45.0
shell 3.50 4.00 1109 303 0 0 1 51 111 86 40 14 . 0 27.3 37.7
shell 4.00 4.50 1937 402 0 0 0 8 138 134 91 30 . 1 20.8 30.6
shell 4.50 5.00 2425 256 0 0 0 0 8 102 100 46 . 0 10.6 23.7
shell 5.00 5.50 2812 119 0 0 0 0 0 12 69 38 . 0 4.2 18.2
shell 5.50 6.00 3185 36 0 0 0 0 0 0 12 24 . 0 1.1 14.0
shell 6.00 6.50 3470 1 0 0 0 0 0 0 1 0 . 0 0.0 11.1
shell 6.50 7.00 4069 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
shell 7.00 7.50 4393 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 7.50 8.00 4836 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.00 8.50 5272 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.50 9.00 5691 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
sums . . 40787 1832 9 12 130 259 478 416 360 167 . 1 . .
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 3 0 0.0 -2.2 >sigma
1 2 LYS 7 1 12 0 0.0 -2.2 >sigma
1 3 GLN 7 0 7 0 0.0 -2.2 >sigma
1 4 SER 4 0 8 0 0.0 -2.2 >sigma
1 5 SER 4 1 11 1 9.1 -1.7 >sigma
1 6 PRO 5 7 14 5 35.7 -0.3 .
1 7 THR 4 11 16 8 50.0 0.5 .
1 8 TYR 6 24 26 12 46.2 0.3 .
1 9 LEU 7 23 44 11 25.0 -0.9 .
1 10 LYS 7 30 35 16 45.7 0.3 .
1 11 HIS 6 11 14 5 35.7 -0.3 .
1 12 HIS 6 35 25 17 68.0 1.5 >sigma
1 13 PHE 7 42 69 25 36.2 -0.2 .
1 14 LEU 7 37 53 21 39.6 -0.0 .
1 15 ILE 6 34 47 16 34.0 -0.4 .
1 16 ALA 3 30 20 16 80.0 2.2 >sigma
1 17 MET 6 7 27 4 14.8 -1.4 >sigma
1 18 PRO 5 0 9 0 0.0 -2.2 >sigma
1 19 HIS 6 6 15 3 20.0 -1.1 >sigma
1 20 MET 6 18 31 8 25.8 -0.8 .
1 21 ALA 3 9 10 4 40.0 -0.0 .
1 22 ASP 4 10 19 5 26.3 -0.8 .
1 23 PRO 5 8 15 7 46.7 0.3 .
1 24 ASN 6 13 18 9 50.0 0.5 .
1 25 PHE 7 22 29 10 34.5 -0.3 .
1 26 ALA 3 21 19 13 68.4 1.5 >sigma
1 27 GLN 7 17 16 7 43.8 0.2 .
1 28 THR 4 31 22 12 54.5 0.8 .
1 29 VAL 5 29 54 12 22.2 -1.0 >sigma
1 30 THR 4 29 38 15 39.5 -0.1 .
1 31 TYR 6 54 56 28 50.0 0.5 .
1 32 LEU 7 44 63 22 34.9 -0.3 .
1 33 VAL 5 32 49 17 34.7 -0.3 .
1 34 GLU 5 24 35 16 45.7 0.3 .
1 35 HIS 6 35 42 15 35.7 -0.3 .
1 36 ASN 6 19 24 12 50.0 0.5 .
1 37 GLU 5 10 11 6 54.5 0.8 .
1 38 GLN 7 9 16 6 37.5 -0.2 .
1 39 GLY 3 13 15 5 33.3 -0.4 .
1 40 ALA 3 23 32 18 56.3 0.9 .
1 41 MET 6 34 32 20 62.5 1.2 >sigma
1 42 GLY 3 32 33 20 60.6 1.1 >sigma
1 43 LEU 7 28 65 17 26.2 -0.8 .
1 44 VAL 5 11 42 10 23.8 -0.9 .
1 45 ILE 6 36 74 21 28.4 -0.7 .
1 46 ASN 6 40 47 15 31.9 -0.5 .
1 47 ARG 7 23 25 13 52.0 0.6 .
1 48 PRO 5 16 29 7 24.1 -0.9 .
1 49 SER 4 15 24 9 37.5 -0.2 .
1 50 GLY 3 6 7 3 42.9 0.1 .
1 51 LEU 7 23 32 15 46.9 0.4 .
1 52 ASN 6 42 30 22 73.3 1.8 >sigma
1 53 LEU 7 36 67 23 34.3 -0.3 .
1 54 ALA 3 39 40 24 60.0 1.1 >sigma
1 55 GLU 5 18 20 14 70.0 1.6 >sigma
1 56 VAL 5 19 47 13 27.7 -0.7 .
1 57 LEU 7 36 56 14 25.0 -0.9 .
1 58 GLU 5 24 21 10 47.6 0.4 .
1 59 GLN 7 25 26 11 42.3 0.1 .
1 60 LEU 7 27 50 12 24.0 -0.9 .
1 61 LYS 7 34 29 17 58.6 1.0 >sigma
1 62 PRO 5 14 12 9 75.0 1.9 >sigma
1 63 ASP 4 15 12 8 66.7 1.4 >sigma
1 64 ALA 3 24 17 10 58.8 1.0 >sigma
1 65 LEU 7 8 8 5 62.5 1.2 >sigma
1 66 PRO 5 8 32 5 15.6 -1.4 >sigma
1 67 PRO 5 9 27 5 18.5 -1.2 >sigma
1 68 ALA 3 9 18 7 38.9 -0.1 .
1 69 ARG 7 15 40 10 25.0 -0.9 .
1 70 CYS 4 33 42 21 50.0 0.5 .
1 71 GLN 7 40 32 22 68.8 1.6 >sigma
1 72 HIS 6 12 10 6 60.0 1.1 >sigma
1 73 ILE 6 52 41 23 56.1 0.9 .
1 74 ASP 4 21 13 8 61.5 1.2 >sigma
1 75 ILE 6 42 66 23 34.8 -0.3 .
1 76 TYR 6 32 50 16 32.0 -0.5 .
1 77 ASN 6 30 22 15 68.2 1.5 >sigma
1 78 GLY 3 7 18 5 27.8 -0.7 .
1 79 GLY 3 10 17 7 41.2 0.0 .
1 80 PRO 5 10 15 6 40.0 -0.0 .
1 81 VAL 5 13 29 8 27.6 -0.7 .
1 82 GLN 7 4 20 2 10.0 -1.7 >sigma
1 83 THR 4 5 12 4 33.3 -0.4 .
1 84 ASP 4 4 13 4 30.8 -0.5 .
1 85 ARG 7 11 39 5 12.8 -1.5 >sigma
1 86 GLY 3 4 21 4 19.0 -1.2 >sigma
1 87 PHE 7 17 42 5 11.9 -1.6 >sigma
1 88 VAL 5 18 50 9 18.0 -1.2 >sigma
1 89 LEU 7 18 59 11 18.6 -1.2 >sigma
1 90 HIS 6 13 46 9 19.6 -1.2 >sigma
1 91 PRO 5 16 38 13 34.2 -0.3 .
1 92 SER 4 17 20 8 40.0 -0.0 .
1 93 GLY 3 6 8 4 50.0 0.5 .
1 94 LEU 7 13 17 8 47.1 0.4 .
1 95 SER 4 19 16 12 75.0 1.9 >sigma
1 96 TYR 6 36 39 23 59.0 1.0 >sigma
1 97 GLN 7 11 14 6 42.9 0.1 .
1 98 SER 4 19 16 8 50.0 0.5 .
1 99 THR 4 30 28 17 60.7 1.1 >sigma
1 100 LEU 7 20 22 7 31.8 -0.5 .
1 101 GLU 5 29 15 11 73.3 1.8 >sigma
1 102 LEU 7 14 38 3 7.9 -1.8 >sigma
1 103 GLY 3 11 8 5 62.5 1.2 >sigma
1 104 GLU 5 8 11 4 36.4 -0.2 .
1 105 LEU 7 27 56 13 23.2 -1.0 .
1 106 ALA 3 25 25 11 44.0 0.2 .
1 107 MET 6 33 49 15 30.6 -0.5 .
1 108 SER 4 27 33 14 42.4 0.1 .
1 109 THR 4 20 21 12 57.1 0.9 .
1 110 SER 4 12 29 4 13.8 -1.5 >sigma
1 111 GLN 7 8 20 3 15.0 -1.4 >sigma
1 112 ASP 4 6 16 5 31.3 -0.5 .
1 113 VAL 5 28 54 15 27.8 -0.7 .
1 114 LEU 7 13 53 8 15.1 -1.4 >sigma
1 115 PHE 7 16 37 9 24.3 -0.9 .
1 116 ALA 3 25 24 16 66.7 1.4 >sigma
1 117 ILE 6 33 56 22 39.3 -0.1 .
1 118 ALA 3 21 27 14 51.9 0.6 .
1 119 ALA 3 20 21 10 47.6 0.4 .
1 120 GLY 3 13 16 6 37.5 -0.2 .
1 121 THR 4 16 16 11 68.8 1.6 >sigma
1 122 GLY 3 17 24 11 45.8 0.3 .
1 123 PRO 5 24 36 16 44.4 0.2 .
1 124 GLU 5 13 23 11 47.8 0.4 .
1 125 LYS 7 23 30 17 56.7 0.9 .
1 126 SER 4 12 22 8 36.4 -0.2 .
1 127 LEU 7 8 45 6 13.3 -1.5 >sigma
1 128 ILE 6 17 46 9 19.6 -1.2 >sigma
1 129 SER 4 14 24 5 20.8 -1.1 >sigma
1 130 LEU 7 11 36 6 16.7 -1.3 >sigma
1 131 GLY 3 4 13 1 7.7 -1.8 >sigma
1 132 TYR 6 24 51 14 27.5 -0.7 .
1 133 ALA 3 23 30 16 53.3 0.7 .
1 134 GLY 3 10 16 6 37.5 -0.2 .
1 135 TRP 10 30 53 18 34.0 -0.4 .
1 136 GLU 5 14 20 9 45.0 0.2 .
1 137 ALA 3 18 15 11 73.3 1.8 >sigma
1 138 GLY 3 7 10 3 30.0 -0.6 .
1 139 GLN 7 24 28 12 42.9 0.1 .
1 140 LEU 7 39 53 25 47.2 0.4 .
1 141 GLU 5 13 21 9 42.9 0.1 .
1 142 ALA 3 20 16 9 56.3 0.9 .
1 143 GLU 5 26 34 17 50.0 0.5 .
1 144 LEU 7 37 38 21 55.3 0.8 .
1 145 SER 4 18 13 8 61.5 1.2 >sigma
1 146 ASP 4 20 14 11 78.6 2.1 >sigma
1 147 ASN 6 14 10 6 60.0 1.1 >sigma
1 148 ALA 3 33 32 18 56.3 0.9 .
1 149 TRP 10 31 52 18 34.6 -0.3 .
1 150 LEU 7 13 28 6 21.4 -1.1 >sigma
1 151 THR 4 33 30 20 66.7 1.4 >sigma
1 152 CYS 4 7 15 6 40.0 -0.0 .
1 153 PRO 5 8 12 6 50.0 0.5 .
1 154 ALA 3 26 23 14 60.9 1.1 >sigma
1 155 ASP 4 24 20 11 55.0 0.8 .
1 156 PRO 5 22 31 14 45.2 0.3 .
1 157 ALA 3 19 18 11 61.1 1.1 >sigma
1 158 ILE 6 50 58 27 46.6 0.3 .
1 159 LEU 7 48 66 25 37.9 -0.1 .
1 160 PHE 7 15 49 10 20.4 -1.1 >sigma
1 161 ASP 4 11 16 8 50.0 0.5 .
1 162 LEU 7 24 40 16 40.0 -0.0 .
1 163 PRO 5 6 47 4 8.5 -1.8 >sigma
1 164 PRO 5 24 42 18 42.9 0.1 .
1 165 GLU 5 10 24 7 29.2 -0.6 .
1 166 GLU 5 20 32 11 34.4 -0.3 .
1 167 ARG 7 33 94 20 21.3 -1.1 >sigma
1 168 LEU 7 25 33 10 30.3 -0.6 .
1 169 SER 4 22 23 15 65.2 1.4 >sigma
1 170 ALA 3 27 27 14 51.9 0.6 .
1 171 ALA 3 12 33 5 15.2 -1.4 >sigma
1 172 ALA 3 24 29 15 51.7 0.6 .
1 173 ALA 3 18 18 8 44.4 0.2 .
1 174 ARG 7 21 30 12 40.0 -0.0 .
1 175 LEU 7 13 18 8 44.4 0.2 .
1 176 GLY 3 11 11 6 54.5 0.8 .
1 177 VAL 5 13 25 9 36.0 -0.3 .
1 178 ASN 6 16 15 8 53.3 0.7 .
1 179 LEU 7 26 38 16 42.1 0.1 .
1 180 SER 4 8 11 4 36.4 -0.2 .
1 181 LEU 7 14 25 9 36.0 -0.3 .
1 182 LEU 7 12 26 9 34.6 -0.3 .
1 183 THR 4 11 14 8 57.1 0.9 .
1 184 ALA 3 10 9 5 55.6 0.8 .
1 185 GLN 7 9 6 5 83.3 2.4 >sigma
1 186 ALA 3 6 6 4 66.7 1.4 >sigma
1 187 GLY 3 2 5 1 20.0 -1.1 >sigma
1 188 HIS 6 2 7 2 28.6 -0.7 .
1 189 ALA 3 2 4 2 50.0 0.5 .
stop_
save_