Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
600814 | 2mtb RC | 25155 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mtb
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 173
_NOE_completeness_stats.Total_atom_count 2704
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 948
_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 2133
_NOE_completeness_stats.Constraint_count 2133
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2702
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 590
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1543
_NOE_completeness_stats.Constraint_expected_count 2702
_NOE_completeness_stats.Constraint_matched_count 1019
_NOE_completeness_stats.Constraint_unmatched_count 524
_NOE_completeness_stats.Constraint_exp_nonobs_count 1683
_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 565 760 404 53.2 1.0 .
medium-range 358 550 200 36.4 -0.3 .
long-range 620 1392 415 29.8 -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 2 1 0 1 0 0 0 0 0 0 . 0 50.0 50.0
shell 2.00 2.50 320 210 0 138 0 59 0 12 0 1 . 0 65.6 65.5
shell 2.50 3.00 559 303 0 102 0 147 0 49 0 4 . 1 54.2 58.3
shell 3.00 3.50 672 244 0 6 0 151 0 78 0 7 . 2 36.3 48.8
shell 3.50 4.00 1149 261 0 1 0 96 0 141 0 17 . 6 22.7 37.7
shell 4.00 4.50 1843 239 0 0 0 4 0 187 0 41 . 7 13.0 27.7
shell 4.50 5.00 2516 124 0 0 0 1 0 66 0 51 . 6 4.9 19.6
shell 5.00 5.50 3046 82 0 0 0 1 0 7 0 65 . 9 2.7 14.5
shell 5.50 6.00 3565 35 0 0 0 1 0 1 0 16 . 17 1.0 11.0
shell 6.00 6.50 3826 24 0 0 0 0 0 0 0 4 . 20 0.6 8.7
shell 6.50 7.00 4403 11 0 0 0 0 0 0 0 2 . 9 0.2 7.0
shell 7.00 7.50 4844 5 0 0 0 0 0 0 0 0 . 5 0.1 5.8
shell 7.50 8.00 5247 4 0 0 0 0 0 1 0 0 . 3 0.1 4.8
shell 8.00 8.50 5857 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 6355 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
sums . . 44204 1543 0 248 0 460 0 542 0 208 . 85 . .
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 16 27 8 29.6 -0.6 .
1 2 ASN 6 15 21 6 28.6 -0.6 .
1 3 MET 6 31 53 23 43.4 0.2 .
1 4 GLY 3 16 23 10 43.5 0.2 .
1 5 LEU 7 28 66 18 27.3 -0.7 .
1 6 PHE 7 27 66 21 31.8 -0.5 .
1 7 TYR 6 26 40 17 42.5 0.2 .
1 8 GLY 3 8 20 6 30.0 -0.6 .
1 9 SER 4 1 8 1 12.5 -1.6 >sigma
1 10 SER 4 0 9 0 0.0 -2.3 >sigma
1 11 THR 4 0 8 0 0.0 -2.3 >sigma
1 12 CYS 4 0 8 0 0.0 -2.3 >sigma
1 13 TYR 6 2 10 2 20.0 -1.1 >sigma
1 14 THR 4 5 23 2 8.7 -1.8 >sigma
1 15 GLU 5 0 10 0 0.0 -2.3 >sigma
1 16 MET 6 4 16 2 12.5 -1.6 >sigma
1 17 ALA 3 6 28 5 17.9 -1.3 >sigma
1 18 ALA 3 16 30 11 36.7 -0.2 .
1 19 GLU 5 10 27 8 29.6 -0.6 .
1 20 LYS 7 14 43 11 25.6 -0.8 .
1 21 ILE 6 32 66 25 37.9 -0.1 .
1 22 ARG 7 25 62 19 30.6 -0.5 .
1 23 ASP 4 13 20 10 50.0 0.6 .
1 24 ILE 6 29 46 20 43.5 0.2 .
1 25 ILE 6 32 66 20 30.3 -0.5 .
1 26 GLY 3 13 18 9 50.0 0.6 .
1 27 PRO 5 14 24 10 41.7 0.1 .
1 28 GLU 5 16 16 9 56.3 1.0 .
1 29 LEU 7 20 31 12 38.7 -0.1 .
1 30 VAL 5 23 53 17 32.1 -0.4 .
1 31 THR 4 16 13 9 69.2 1.7 >sigma
1 32 LEU 7 16 38 12 31.6 -0.5 .
1 33 HIS 6 22 28 12 42.9 0.2 .
1 34 ASN 6 10 14 6 42.9 0.2 .
1 35 LEU 7 25 49 16 32.7 -0.4 .
1 36 LYS 7 12 14 8 57.1 1.0 >sigma
1 37 ASP 4 11 11 8 72.7 1.9 >sigma
1 38 ASP 4 12 11 7 63.6 1.4 >sigma
1 39 SER 4 10 15 8 53.3 0.8 .
1 40 PRO 5 22 45 16 35.6 -0.2 .
1 41 LYS 7 15 25 13 52.0 0.7 .
1 42 LEU 7 24 33 20 60.6 1.2 >sigma
1 43 MET 6 30 58 20 34.5 -0.3 .
1 44 GLU 5 20 28 13 46.4 0.4 .
1 45 GLN 7 16 27 12 44.4 0.3 .
1 46 TYR 6 25 49 16 32.7 -0.4 .
1 47 ASP 4 11 18 6 33.3 -0.4 .
1 48 VAL 5 33 57 26 45.6 0.3 .
1 49 LEU 7 33 65 24 36.9 -0.2 .
1 50 ILE 6 34 59 26 44.1 0.3 .
1 51 LEU 7 18 60 12 20.0 -1.1 >sigma
1 52 GLY 3 14 16 7 43.8 0.2 .
1 53 ILE 6 28 51 19 37.3 -0.1 .
1 54 PRO 5 7 22 3 13.6 -1.5 >sigma
1 55 THR 4 11 25 8 32.0 -0.4 .
1 56 TRP 10 5 9 3 33.3 -0.4 .
1 57 ASP 4 0 7 0 0.0 -2.3 >sigma
1 58 PHE 7 1 6 1 16.7 -1.3 >sigma
1 59 GLY 3 1 7 1 14.3 -1.5 >sigma
1 60 GLU 5 5 15 4 26.7 -0.8 .
1 61 ILE 6 34 50 20 40.0 0.0 .
1 62 GLN 7 5 23 1 4.3 -2.0 >sigma
1 63 GLU 5 7 15 7 46.7 0.4 .
1 64 ASP 4 14 21 9 42.9 0.2 .
1 65 TRP 10 40 75 22 29.3 -0.6 .
1 66 GLU 5 26 29 17 58.6 1.1 >sigma
1 67 ALA 3 20 18 13 72.2 1.9 >sigma
1 68 VAL 5 30 51 19 37.3 -0.1 .
1 69 TRP 10 31 48 16 33.3 -0.4 .
1 70 ASP 4 13 10 7 70.0 1.8 >sigma
1 71 GLN 7 32 33 18 54.5 0.9 .
1 72 LEU 7 32 58 18 31.0 -0.5 .
1 73 ASP 4 14 22 6 27.3 -0.7 .
1 74 ASP 4 13 14 9 64.3 1.4 >sigma
1 75 LEU 7 33 55 24 43.6 0.2 .
1 76 ASN 6 13 11 7 63.6 1.4 >sigma
1 77 LEU 7 28 60 21 35.0 -0.3 .
1 78 GLU 5 15 12 9 75.0 2.0 >sigma
1 79 GLY 3 12 9 7 77.8 2.2 >sigma
1 80 LYS 7 25 53 17 32.1 -0.4 .
1 81 ILE 6 46 53 26 49.1 0.5 .
1 82 VAL 5 40 61 27 44.3 0.3 .
1 83 ALA 3 25 31 15 48.4 0.5 .
1 84 LEU 7 23 68 17 25.0 -0.8 .
1 85 TYR 6 28 54 18 33.3 -0.4 .
1 86 GLY 3 15 24 12 50.0 0.6 .
1 87 LEU 7 18 35 11 31.4 -0.5 .
1 88 GLY 3 11 17 9 52.9 0.8 .
1 89 ASP 4 8 15 5 33.3 -0.4 .
1 90 GLN 7 13 24 9 37.5 -0.1 .
1 91 LEU 7 16 23 12 52.2 0.7 .
1 92 GLY 3 8 8 5 62.5 1.3 >sigma
1 93 TYR 6 7 7 5 71.4 1.8 >sigma
1 94 GLY 3 14 16 8 50.0 0.6 .
1 95 GLU 5 4 14 4 28.6 -0.6 .
1 96 TRP 10 7 11 4 36.4 -0.2 .
1 97 PHE 7 16 46 9 19.6 -1.2 >sigma
1 98 LEU 7 29 62 19 30.6 -0.5 .
1 99 ASP 4 4 21 4 19.0 -1.2 >sigma
1 100 ALA 3 21 32 16 50.0 0.6 .
1 101 LEU 7 38 67 26 38.8 -0.1 .
1 102 GLY 3 11 27 10 37.0 -0.2 .
1 103 MET 6 20 41 11 26.8 -0.7 .
1 104 LEU 7 35 75 19 25.3 -0.8 .
1 105 HIS 6 23 38 14 36.8 -0.2 .
1 106 ASP 4 11 14 7 50.0 0.6 .
1 107 LYS 7 24 51 12 23.5 -0.9 .
1 108 LEU 7 25 69 17 24.6 -0.9 .
1 109 SER 4 14 18 9 50.0 0.6 .
1 110 THR 4 6 11 3 27.3 -0.7 .
1 111 LYS 7 26 42 17 40.5 0.0 .
1 112 GLY 3 11 12 8 66.7 1.6 >sigma
1 113 VAL 5 24 51 17 33.3 -0.4 .
1 114 LYS 7 15 32 13 40.6 0.1 .
1 115 PHE 7 28 43 26 60.5 1.2 >sigma
1 116 VAL 5 29 48 24 50.0 0.6 .
1 117 GLY 3 20 21 12 57.1 1.0 >sigma
1 118 TYR 6 27 38 18 47.4 0.4 .
1 119 TRP 10 23 47 14 29.8 -0.6 .
1 120 PRO 5 12 18 7 38.9 -0.0 .
1 121 THR 4 28 34 16 47.1 0.4 .
1 122 GLU 5 15 10 6 60.0 1.2 >sigma
1 123 GLY 3 8 5 4 80.0 2.3 >sigma
1 124 TYR 6 13 27 7 25.9 -0.8 .
1 125 GLU 5 5 9 3 33.3 -0.4 .
1 126 PHE 7 23 39 12 30.8 -0.5 .
1 127 THR 4 9 15 6 40.0 0.0 .
1 128 SER 4 9 16 7 43.8 0.2 .
1 129 PRO 5 5 14 4 28.6 -0.6 .
1 130 LYS 7 9 31 8 25.8 -0.8 .
1 131 PRO 5 13 48 11 22.9 -1.0 .
1 132 VAL 5 30 49 25 51.0 0.7 .
1 133 ILE 6 39 36 19 52.8 0.8 .
1 134 ALA 3 25 17 14 82.4 2.5 >sigma
1 135 ASP 4 11 6 6 100.0 3.5 >sigma
1 136 GLY 3 14 18 11 61.1 1.2 >sigma
1 137 GLN 7 14 14 8 57.1 1.0 >sigma
1 138 LEU 7 35 44 23 52.3 0.7 .
1 139 PHE 7 25 64 15 23.4 -0.9 .
1 140 VAL 5 31 50 22 44.0 0.2 .
1 141 GLY 3 15 29 12 41.4 0.1 .
1 142 LEU 7 30 68 20 29.4 -0.6 .
1 143 ALA 3 16 30 11 36.7 -0.2 .
1 144 LEU 7 21 51 14 27.5 -0.7 .
1 145 ASP 4 6 16 4 25.0 -0.8 .
1 146 GLU 5 0 10 0 0.0 -2.3 >sigma
1 147 THR 4 12 22 10 45.5 0.3 .
1 148 ASN 6 15 35 14 40.0 0.0 .
1 149 GLN 7 7 19 4 21.1 -1.1 >sigma
1 150 TYR 6 4 13 3 23.1 -1.0 .
1 151 ASP 4 5 11 5 45.5 0.3 .
1 152 LEU 7 10 20 6 30.0 -0.6 .
1 153 SER 4 5 16 5 31.3 -0.5 .
1 154 ASP 4 12 18 9 50.0 0.6 .
1 155 GLU 5 18 23 12 52.2 0.7 .
1 156 ARG 7 12 36 8 22.2 -1.0 >sigma
1 157 ILE 6 26 57 19 33.3 -0.4 .
1 158 GLN 7 28 34 21 61.8 1.3 >sigma
1 159 SER 4 15 16 10 62.5 1.3 >sigma
1 160 TRP 10 26 71 17 23.9 -0.9 .
1 161 CYS 4 28 34 18 52.9 0.8 .
1 162 GLU 5 21 27 13 48.1 0.5 .
1 163 GLN 7 29 34 18 52.9 0.8 .
1 164 ILE 6 56 64 36 56.3 1.0 .
1 165 LEU 7 21 50 12 24.0 -0.9 .
1 166 ASN 6 16 20 9 45.0 0.3 .
1 167 GLU 5 19 30 12 40.0 0.0 .
1 168 MET 6 41 61 26 42.6 0.2 .
1 169 ALA 3 23 18 13 72.2 1.9 >sigma
1 170 GLU 5 10 15 5 33.3 -0.4 .
1 171 HIS 6 15 20 8 40.0 0.0 .
1 172 TYR 6 17 19 10 52.6 0.7 .
1 173 ALA 3 5 6 3 50.0 0.6 .
stop_
save_