Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482286 | 1mfn RC | 4206 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1mfn
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 184
_NOE_completeness_stats.Total_atom_count 2769
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 952
_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 38.0
_NOE_completeness_stats.Constraint_unexpanded_count 1579
_NOE_completeness_stats.Constraint_count 1579
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2583
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 113
_NOE_completeness_stats.Constraint_intraresidue_count 297
_NOE_completeness_stats.Constraint_surplus_count 7
_NOE_completeness_stats.Constraint_observed_count 1162
_NOE_completeness_stats.Constraint_expected_count 2576
_NOE_completeness_stats.Constraint_matched_count 979
_NOE_completeness_stats.Constraint_unmatched_count 183
_NOE_completeness_stats.Constraint_exp_nonobs_count 1597
_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 480 700 411 58.7 1.0 >sigma
medium-range 100 301 78 25.9 -0.6 .
long-range 582 1575 490 31.1 -0.4 .
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 79 53 0 14 3 11 7 4 7 2 . 5 67.1 67.1
shell 2.00 2.50 337 257 0 115 26 19 31 5 32 0 . 29 76.3 74.5
shell 2.50 3.00 440 220 0 28 44 13 66 4 43 1 . 21 50.0 61.9
shell 3.00 3.50 657 265 0 0 49 8 109 3 67 1 . 28 40.3 52.5
shell 3.50 4.00 1063 184 0 0 0 2 75 0 77 0 . 30 17.3 38.0
shell 4.00 4.50 1734 157 0 0 0 0 59 0 69 0 . 29 9.1 26.4
shell 4.50 5.00 2203 19 0 0 0 0 0 0 12 0 . 7 0.9 17.7
shell 5.00 5.50 2642 7 0 0 0 0 0 0 3 0 . 4 0.3 12.7
shell 5.50 6.00 3101 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5
shell 6.00 6.50 3469 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 6.50 7.00 3884 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 7.00 7.50 4123 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 7.50 8.00 4450 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.00 8.50 4929 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 8.50 9.00 5192 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
sums . . 38303 1162 0 157 122 53 347 16 310 4 . 153 . .
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 1 2 1 50.0 0.5 .
1 2 LEU 7 13 38 9 23.7 -1.2 >sigma
1 3 ASP 4 6 20 5 25.0 -1.2 >sigma
1 4 SER 4 3 17 3 17.6 -1.6 >sigma
1 5 PRO 5 11 39 9 23.1 -1.3 >sigma
1 6 THR 4 15 20 12 60.0 1.1 >sigma
1 7 GLY 3 6 10 5 50.0 0.5 .
1 8 PHE 7 18 43 16 37.2 -0.4 .
1 9 ASP 4 9 15 9 60.0 1.1 >sigma
1 10 SER 4 12 27 12 44.4 0.1 .
1 11 SER 4 9 17 8 47.1 0.3 .
1 12 ASP 4 8 14 6 42.9 0.0 .
1 13 ILE 6 25 50 21 42.0 -0.0 .
1 14 THR 4 12 21 11 52.4 0.6 .
1 15 ALA 3 27 37 23 62.2 1.3 >sigma
1 16 ASN 6 12 18 7 38.9 -0.2 .
1 17 SER 4 14 26 12 46.2 0.2 .
1 18 PHE 7 37 73 32 43.8 0.1 .
1 19 THR 4 22 37 18 48.6 0.4 .
1 20 VAL 5 20 63 20 31.7 -0.7 .
1 21 HIS 6 17 29 16 55.2 0.8 .
1 22 TRP 10 30 72 25 34.7 -0.5 .
1 23 VAL 5 10 16 6 37.5 -0.3 .
1 24 ALA 3 12 18 9 50.0 0.5 .
1 25 PRO 5 11 44 10 22.7 -1.3 >sigma
1 26 ARG 7 6 11 6 54.5 0.8 .
1 27 ALA 3 7 21 7 33.3 -0.6 .
1 28 PRO 5 2 10 2 20.0 -1.5 >sigma
1 29 ILE 6 20 51 17 33.3 -0.6 .
1 30 THR 4 11 19 9 47.4 0.3 .
1 31 GLY 3 14 21 10 47.6 0.3 .
1 32 TYR 6 11 44 9 20.5 -1.5 >sigma
1 33 ILE 6 18 59 16 27.1 -1.0 >sigma
1 34 ILE 6 30 77 23 29.9 -0.8 .
1 35 ARG 7 11 22 8 36.4 -0.4 .
1 36 HIS 6 15 30 15 50.0 0.5 .
1 37 HIS 6 14 33 12 36.4 -0.4 .
1 38 ALA 3 14 22 13 59.1 1.1 >sigma
1 39 GLU 5 10 19 8 42.1 -0.0 .
1 40 HIS 6 8 8 6 75.0 2.1 >sigma
1 41 SER 4 8 9 6 66.7 1.6 >sigma
1 42 VAL 5 5 9 5 55.6 0.9 .
1 43 GLY 3 4 9 4 44.4 0.1 .
1 44 ARG 7 2 10 2 20.0 -1.5 >sigma
1 45 PRO 5 6 21 5 23.8 -1.2 >sigma
1 46 ARG 7 7 15 6 40.0 -0.2 .
1 47 GLN 7 9 20 6 30.0 -0.8 .
1 48 ASP 4 10 19 7 36.8 -0.4 .
1 49 ARG 7 15 40 13 32.5 -0.7 .
1 50 VAL 5 20 58 19 32.8 -0.6 .
1 51 PRO 5 3 30 3 10.0 -2.2 >sigma
1 52 PRO 5 12 27 11 40.7 -0.1 .
1 53 SER 4 7 9 6 66.7 1.6 >sigma
1 54 ARG 7 11 29 8 27.6 -1.0 .
1 55 ASN 6 12 9 8 88.9 3.1 >sigma
1 56 SER 4 14 22 12 54.5 0.8 .
1 57 ILE 6 26 61 22 36.1 -0.4 .
1 58 THR 4 11 18 8 44.4 0.1 .
1 59 LEU 7 17 57 15 26.3 -1.1 >sigma
1 60 THR 4 12 23 9 39.1 -0.2 .
1 61 ASN 6 6 10 5 50.0 0.5 .
1 62 LEU 7 24 48 18 37.5 -0.3 .
1 63 ASN 6 9 15 8 53.3 0.7 .
1 64 PRO 5 16 23 14 60.9 1.2 >sigma
1 65 GLY 3 10 19 9 47.4 0.3 .
1 66 THR 4 16 22 11 50.0 0.5 .
1 67 GLU 5 10 18 9 50.0 0.5 .
1 68 TYR 6 20 46 18 39.1 -0.2 .
1 69 VAL 5 16 33 15 45.5 0.2 .
1 70 VAL 5 19 53 17 32.1 -0.7 .
1 71 SER 4 16 24 15 62.5 1.3 >sigma
1 72 ILE 6 22 62 20 32.3 -0.7 .
1 73 ILE 6 12 49 10 20.4 -1.5 >sigma
1 74 ALA 3 15 33 12 36.4 -0.4 .
1 75 VAL 5 15 29 13 44.8 0.1 .
1 76 ASN 6 13 32 11 34.4 -0.5 .
1 77 GLY 3 7 12 5 41.7 -0.1 .
1 78 ARG 7 7 9 6 66.7 1.6 >sigma
1 79 GLU 5 11 26 10 38.5 -0.3 .
1 80 GLU 5 8 14 6 42.9 0.0 .
1 81 SER 4 7 21 4 19.0 -1.6 >sigma
1 82 PRO 5 0 19 0 0.0 -2.8 >sigma
1 83 PRO 5 5 20 5 25.0 -1.2 >sigma
1 84 LEU 7 19 45 17 37.8 -0.3 .
1 85 ILE 6 17 32 16 50.0 0.5 .
1 86 GLY 3 10 18 9 50.0 0.5 .
1 87 GLN 7 13 17 11 64.7 1.5 >sigma
1 88 GLN 7 10 30 7 23.3 -1.3 >sigma
1 89 ALA 3 14 18 10 55.6 0.9 .
1 90 THR 4 30 41 23 56.1 0.9 .
1 91 VAL 5 19 42 18 42.9 0.0 .
1 92 SER 4 10 15 8 53.3 0.7 .
1 93 ASP 4 15 23 13 56.5 0.9 .
1 94 ILE 6 22 35 14 40.0 -0.2 .
1 95 PRO 5 11 40 11 27.5 -1.0 .
1 96 ARG 7 11 21 11 52.4 0.6 .
1 97 ASP 4 7 15 6 40.0 -0.2 .
1 98 LEU 7 16 57 14 24.6 -1.2 >sigma
1 99 GLU 5 11 13 7 53.8 0.7 .
1 100 VAL 5 17 37 14 37.8 -0.3 .
1 101 ILE 6 12 36 9 25.0 -1.2 >sigma
1 102 ALA 3 12 25 9 36.0 -0.4 .
1 103 SER 4 13 16 8 50.0 0.5 .
1 104 THR 4 8 13 5 38.5 -0.3 .
1 105 PRO 5 5 12 5 41.7 -0.1 .
1 106 THR 4 9 24 6 25.0 -1.2 >sigma
1 107 SER 4 13 24 10 41.7 -0.1 .
1 108 LEU 7 25 62 23 37.1 -0.4 .
1 109 LEU 7 11 36 8 22.2 -1.3 >sigma
1 110 ILE 6 24 67 19 28.4 -0.9 .
1 111 SER 4 15 23 13 56.5 0.9 .
1 112 TRP 10 19 69 16 23.2 -1.3 >sigma
1 113 GLU 5 9 22 8 36.4 -0.4 .
1 114 PRO 5 1 13 1 7.7 -2.3 >sigma
1 115 PRO 5 8 31 7 22.6 -1.3 >sigma
1 116 ALA 3 11 19 10 52.6 0.7 .
1 117 VAL 5 20 36 20 55.6 0.9 .
1 118 SER 4 6 8 6 75.0 2.1 >sigma
1 119 VAL 5 18 33 14 42.4 -0.0 .
1 120 ARG 7 11 20 9 45.0 0.2 .
1 121 TYR 6 25 50 25 50.0 0.5 .
1 122 TYR 6 12 58 11 19.0 -1.6 >sigma
1 123 ARG 7 9 42 7 16.7 -1.7 >sigma
1 124 ILE 6 23 78 21 26.9 -1.0 >sigma
1 125 THR 4 16 36 14 38.9 -0.2 .
1 126 TYR 6 26 53 17 32.1 -0.7 .
1 127 GLY 3 11 21 7 33.3 -0.6 .
1 128 GLU 5 11 18 6 33.3 -0.6 .
1 129 THR 4 8 18 6 33.3 -0.6 .
1 130 GLY 3 4 7 3 42.9 0.0 .
1 131 GLY 3 5 6 4 66.7 1.6 >sigma
1 132 ASN 6 5 6 5 83.3 2.7 >sigma
1 133 SER 4 6 7 5 71.4 1.9 >sigma
1 134 PRO 5 4 8 4 50.0 0.5 .
1 135 VAL 5 9 21 8 38.1 -0.3 .
1 136 GLN 7 7 21 6 28.6 -0.9 .
1 137 GLU 5 12 21 11 52.4 0.6 .
1 138 PHE 7 30 47 27 57.4 1.0 .
1 139 THR 4 15 20 14 70.0 1.8 >sigma
1 140 VAL 5 11 55 10 18.2 -1.6 >sigma
1 141 PRO 5 7 17 7 41.2 -0.1 .
1 142 GLY 3 8 13 6 46.2 0.2 .
1 143 SER 4 8 12 8 66.7 1.6 >sigma
1 144 LYS 7 9 15 9 60.0 1.1 >sigma
1 145 SER 4 6 17 6 35.3 -0.5 .
1 146 THR 4 15 28 14 50.0 0.5 .
1 147 ALA 3 18 32 16 50.0 0.5 .
1 148 THR 4 7 16 5 31.3 -0.7 .
1 149 ILE 6 29 64 22 34.4 -0.5 .
1 150 ASN 6 8 18 7 38.9 -0.2 .
1 151 ASN 6 5 8 5 62.5 1.3 >sigma
1 152 ILE 6 28 63 18 28.6 -0.9 .
1 153 LYS 7 7 16 7 43.8 0.1 .
1 154 PRO 5 6 22 5 22.7 -1.3 >sigma
1 155 GLY 3 5 8 4 50.0 0.5 .
1 156 ALA 3 9 15 8 53.3 0.7 .
1 157 ASP 4 10 16 8 50.0 0.5 .
1 158 TYR 6 27 60 22 36.7 -0.4 .
1 159 THR 4 12 26 10 38.5 -0.3 .
1 160 ILE 6 16 66 13 19.7 -1.5 >sigma
1 161 THR 4 14 29 11 37.9 -0.3 .
1 162 LEU 7 18 61 17 27.9 -1.0 .
1 163 TYR 6 18 45 15 33.3 -0.6 .
1 164 ALA 3 17 25 13 52.0 0.6 .
1 165 VAL 5 21 44 20 45.5 0.2 .
1 166 THR 4 13 27 13 48.1 0.4 .
1 167 GLY 3 8 12 8 66.7 1.6 >sigma
1 168 ARG 7 6 12 5 41.7 -0.1 .
1 169 GLY 3 7 9 6 66.7 1.6 >sigma
1 170 ASP 4 5 5 4 80.0 2.5 >sigma
1 171 SER 4 6 8 5 62.5 1.3 >sigma
1 172 PRO 5 8 13 7 53.8 0.7 .
1 173 ALA 3 8 11 7 63.6 1.4 >sigma
1 174 SER 4 11 19 10 52.6 0.7 .
1 175 SER 4 10 14 7 50.0 0.5 .
1 176 LYS 7 9 20 7 35.0 -0.5 .
1 177 PRO 5 12 22 9 40.9 -0.1 .
1 178 VAL 5 14 35 12 34.3 -0.5 .
1 179 SER 4 12 21 10 47.6 0.3 .
1 180 ILE 6 16 48 13 27.1 -1.0 >sigma
1 181 ASN 6 9 12 9 75.0 2.1 >sigma
1 182 TYR 6 21 54 20 37.0 -0.4 .
1 183 LYS 7 9 12 7 58.3 1.0 >sigma
1 184 THR 4 15 36 15 41.7 -0.1 .
stop_
save_