Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
512407 | 2ldk RC | 17670 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ldk
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 172
_NOE_completeness_stats.Total_atom_count 2669
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 922
_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 68.7
_NOE_completeness_stats.Constraint_unexpanded_count 4388
_NOE_completeness_stats.Constraint_count 4388
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2815
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 13
_NOE_completeness_stats.Constraint_intraresidue_count 368
_NOE_completeness_stats.Constraint_surplus_count 431
_NOE_completeness_stats.Constraint_observed_count 3576
_NOE_completeness_stats.Constraint_expected_count 2480
_NOE_completeness_stats.Constraint_matched_count 1703
_NOE_completeness_stats.Constraint_unmatched_count 1873
_NOE_completeness_stats.Constraint_exp_nonobs_count 777
_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 1003 656 378 57.6 -1.0 .
medium-range 841 463 358 77.3 0.8 .
long-range 1732 1361 967 71.1 0.2 .
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 27 26 0 0 2 9 9 5 1 0 . 0 96.3 96.3
shell 2.00 2.50 313 219 0 0 13 59 75 44 14 8 . 6 70.0 72.1
shell 2.50 3.00 462 376 0 0 1 47 120 122 52 23 . 11 81.4 77.4
shell 3.00 3.50 654 474 0 0 2 15 94 137 128 60 . 38 72.5 75.2
shell 3.50 4.00 1024 608 0 0 0 4 49 139 176 153 . 87 59.4 68.7
shell 4.00 4.50 1691 776 0 0 0 1 22 97 186 247 . 223 45.9 59.4
shell 4.50 5.00 2254 581 0 0 0 0 3 38 88 203 . 249 25.8 47.6
shell 5.00 5.50 2708 370 0 0 0 0 0 6 30 110 . 224 13.7 37.6
shell 5.50 6.00 3002 123 0 0 0 0 0 0 3 39 . 81 4.1 29.3
shell 6.00 6.50 3269 23 0 0 0 0 0 0 0 6 . 17 0.7 23.2
shell 6.50 7.00 3817 0 0 0 0 0 0 0 0 0 . 0 0.0 18.6
shell 7.00 7.50 4117 0 0 0 0 0 0 0 0 0 . 0 0.0 15.3
shell 7.50 8.00 4577 0 0 0 0 0 0 0 0 0 . 0 0.0 12.8
shell 8.00 8.50 4949 0 0 0 0 0 0 0 0 0 . 0 0.0 10.9
shell 8.50 9.00 5226 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
sums . . 38090 3576 0 0 18 135 372 588 678 849 . 936 . .
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 THR 4 24 9 7 77.8 0.6 .
1 2 VAL 5 52 45 26 57.8 -0.4 .
1 3 VAL 5 52 29 25 86.2 1.1 >sigma
1 4 SER 4 40 18 17 94.4 1.5 >sigma
1 5 VAL 5 45 32 17 53.1 -0.7 .
1 6 ASP 4 29 10 7 70.0 0.2 .
1 7 LYS 7 42 33 21 63.6 -0.1 .
1 8 ASP 4 34 13 12 92.3 1.4 >sigma
1 9 VAL 5 59 33 24 72.7 0.4 .
1 10 GLU 5 34 17 14 82.4 0.9 .
1 11 ALA 3 39 16 14 87.5 1.1 >sigma
1 12 LEU 7 84 38 32 84.2 1.0 .
1 13 SER 4 48 22 19 86.4 1.1 >sigma
1 14 PHE 7 84 55 42 76.4 0.6 .
1 15 SER 4 53 22 18 81.8 0.8 .
1 16 ILE 6 83 65 40 61.5 -0.2 .
1 17 VAL 5 56 30 24 80.0 0.7 .
1 18 ALA 3 51 34 23 67.6 0.1 .
1 19 GLU 5 33 31 20 64.5 -0.1 .
1 20 PHE 7 78 48 38 79.2 0.7 .
1 21 ASP 4 19 10 4 40.0 -1.4 >sigma
1 22 ALA 3 46 20 17 85.0 1.0 >sigma
1 23 ASP 4 42 12 11 91.7 1.4 >sigma
1 24 VAL 5 96 49 40 81.6 0.8 .
1 25 LYS 7 40 32 17 53.1 -0.7 .
1 26 ARG 7 60 34 27 79.4 0.7 .
1 27 VAL 5 94 57 51 89.5 1.2 >sigma
1 28 TRP 10 122 67 54 80.6 0.8 .
1 29 ALA 3 47 22 19 86.4 1.1 >sigma
1 30 ILE 6 98 60 45 75.0 0.5 .
1 31 TRP 10 92 76 55 72.4 0.3 .
1 32 GLU 5 41 27 22 81.5 0.8 .
1 33 ASP 4 35 19 16 84.2 1.0 .
1 34 PRO 5 23 27 11 40.7 -1.3 >sigma
1 35 ARG 7 17 17 8 47.1 -1.0 >sigma
1 36 GLN 7 60 31 25 80.6 0.8 .
1 37 LEU 7 72 55 37 67.3 0.1 .
1 38 GLU 5 36 33 24 72.7 0.4 .
1 39 ARG 7 25 28 14 50.0 -0.8 .
1 40 TRP 10 94 81 57 70.4 0.2 .
1 41 TRP 10 37 55 24 43.6 -1.2 >sigma
1 42 GLY 3 14 11 5 45.5 -1.1 >sigma
1 43 PRO 5 26 28 11 39.3 -1.4 >sigma
1 44 PRO 5 10 11 4 36.4 -1.6 >sigma
1 45 THR 4 17 20 10 50.0 -0.8 .
1 46 TRP 10 42 52 29 55.8 -0.5 .
1 47 PRO 5 12 10 5 50.0 -0.8 .
1 48 ALA 3 29 26 17 65.4 -0.0 .
1 49 THR 4 27 16 13 81.3 0.8 .
1 50 PHE 7 45 59 32 54.2 -0.6 .
1 51 GLU 5 29 17 13 76.5 0.6 .
1 52 THR 4 35 22 18 81.8 0.8 .
1 53 HIS 6 34 38 22 57.9 -0.4 .
1 54 GLU 5 46 27 22 81.5 0.8 .
1 55 PHE 7 60 50 39 78.0 0.6 .
1 56 THR 4 45 23 17 73.9 0.4 .
1 57 VAL 5 43 22 16 72.7 0.4 .
1 58 GLY 3 22 11 7 63.6 -0.1 .
1 59 GLY 3 29 20 15 75.0 0.5 .
1 60 LYS 7 49 36 25 69.4 0.2 .
1 61 ALA 3 33 30 23 76.7 0.6 .
1 62 ALA 3 30 19 16 84.2 1.0 .
1 63 TYR 6 28 48 21 43.8 -1.2 >sigma
1 64 TYR 6 46 38 27 71.1 0.3 .
1 65 MET 6 43 37 23 62.2 -0.2 .
1 66 THR 4 36 19 15 78.9 0.7 .
1 67 GLY 3 21 22 10 45.5 -1.1 >sigma
1 68 PRO 5 23 18 11 61.1 -0.3 .
1 69 ASP 4 12 10 7 70.0 0.2 .
1 70 GLY 3 13 11 7 63.6 -0.1 .
1 71 THR 4 32 17 14 82.4 0.9 .
1 72 LYS 7 33 24 18 75.0 0.5 .
1 73 ALA 3 22 20 12 60.0 -0.3 .
1 74 ARG 7 33 23 16 69.6 0.2 .
1 75 GLY 3 11 19 8 42.1 -1.3 >sigma
1 76 TRP 10 60 49 38 77.6 0.6 .
1 77 TRP 10 39 55 28 50.9 -0.8 .
1 78 GLN 7 51 35 27 77.1 0.6 .
1 79 PHE 7 67 61 44 72.1 0.3 .
1 80 THR 4 33 16 10 62.5 -0.2 .
1 81 THR 4 47 25 22 88.0 1.2 >sigma
1 82 ILE 6 76 49 40 81.6 0.8 .
1 83 GLU 5 39 16 12 75.0 0.5 .
1 84 ALA 3 38 24 18 75.0 0.5 .
1 85 PRO 5 29 33 17 51.5 -0.8 .
1 86 ASP 4 39 23 18 78.3 0.7 .
1 87 HIS 6 53 24 19 79.2 0.7 .
1 88 LEU 7 108 65 53 81.5 0.8 .
1 89 GLU 5 42 30 23 76.7 0.6 .
1 90 PHE 7 47 55 31 56.4 -0.5 .
1 91 ASP 4 27 21 13 61.9 -0.2 .
1 92 ASP 4 9 21 6 28.6 -2.0 >sigma
1 93 GLY 3 6 14 3 21.4 -2.4 >sigma
1 94 PHE 7 43 35 24 68.6 0.1 .
1 95 ALA 3 40 34 26 76.5 0.6 .
1 96 ASP 4 27 16 12 75.0 0.5 .
1 97 GLU 5 24 15 10 66.7 0.0 .
1 98 HIS 6 25 14 10 71.4 0.3 .
1 99 GLY 3 24 15 11 73.3 0.4 .
1 100 ALA 3 24 15 11 73.3 0.4 .
1 101 PRO 5 19 17 12 70.6 0.2 .
1 102 VAL 5 61 36 28 77.8 0.6 .
1 103 ASP 4 23 8 7 87.5 1.1 >sigma
1 104 GLU 5 38 24 21 87.5 1.1 >sigma
1 105 LEU 7 73 50 39 78.0 0.6 .
1 106 GLY 3 28 13 9 69.2 0.2 .
1 107 VAL 5 37 25 17 68.0 0.1 .
1 108 THR 4 36 27 15 55.6 -0.6 .
1 109 HIS 6 19 14 7 50.0 -0.8 .
1 110 ALA 3 33 22 17 77.3 0.6 .
1 111 THR 4 52 29 25 86.2 1.1 >sigma
1 112 VAL 5 89 52 40 76.9 0.6 .
1 113 LYS 7 55 32 24 75.0 0.5 .
1 114 LEU 7 115 57 48 84.2 1.0 .
1 115 GLU 5 38 20 15 75.0 0.5 .
1 116 PRO 5 34 15 13 86.7 1.1 >sigma
1 117 LEU 7 74 48 34 70.8 0.3 .
1 118 GLU 5 27 8 4 50.0 -0.8 .
1 119 ASN 6 20 9 6 66.7 0.0 .
1 120 ARG 7 48 34 20 58.8 -0.4 .
1 121 THR 4 73 40 30 75.0 0.5 .
1 122 ARG 7 59 47 32 68.1 0.1 .
1 123 MET 6 78 52 41 78.8 0.7 .
1 124 THR 4 54 28 20 71.4 0.3 .
1 125 ILE 6 84 54 39 72.2 0.3 .
1 126 ILE 6 74 38 30 78.9 0.7 .
1 127 SER 4 34 22 14 63.6 -0.1 .
1 128 THR 4 39 16 12 75.0 0.5 .
1 129 PHE 7 78 61 41 67.2 0.1 .
1 130 GLU 5 19 15 11 73.3 0.4 .
1 131 SER 4 37 23 16 69.6 0.2 .
1 132 GLU 5 38 23 18 78.3 0.7 .
1 133 GLU 5 27 18 14 77.8 0.6 .
1 134 GLN 7 52 48 28 58.3 -0.4 .
1 135 MET 6 62 57 37 64.9 -0.1 .
1 136 GLN 7 33 25 16 64.0 -0.1 .
1 137 LYS 7 54 37 25 67.6 0.1 .
1 138 MET 6 57 49 28 57.1 -0.5 .
1 139 ALA 3 36 21 14 66.7 0.0 .
1 140 GLU 5 25 18 13 72.2 0.3 .
1 141 MET 6 38 25 14 56.0 -0.5 .
1 142 GLY 3 10 12 5 41.7 -1.3 >sigma
1 143 MET 6 23 32 11 34.4 -1.7 >sigma
1 144 GLU 5 32 25 14 56.0 -0.5 .
1 145 GLU 5 17 15 7 46.7 -1.0 >sigma
1 146 GLY 3 11 17 6 35.3 -1.6 >sigma
1 147 MET 6 47 32 24 75.0 0.5 .
1 148 ARG 7 49 41 30 73.2 0.4 .
1 149 GLU 5 32 22 15 68.2 0.1 .
1 150 ALA 3 40 27 16 59.3 -0.4 .
1 151 ILE 6 70 67 40 59.7 -0.3 .
1 152 GLU 5 31 23 17 73.9 0.4 .
1 153 GLN 7 44 32 19 59.4 -0.3 .
1 154 ILE 6 100 72 58 80.6 0.8 .
1 155 ASP 4 34 19 14 73.7 0.4 .
1 156 ALA 3 35 17 11 64.7 -0.1 .
1 157 VAL 5 81 49 36 73.5 0.4 .
1 158 LEU 7 81 53 43 81.1 0.8 .
1 159 SER 4 34 10 7 70.0 0.2 .
1 160 GLU 5 37 13 11 84.6 1.0 .
1 161 PRO 5 28 17 12 70.6 0.2 .
1 162 ALA 3 15 7 5 71.4 0.3 .
1 163 ASN 6 28 9 5 55.6 -0.6 .
1 164 ALA 3 21 15 8 53.3 -0.7 .
1 165 LEU 7 15 6 4 66.7 0.0 .
1 166 GLU 5 4 8 2 25.0 -2.2 >sigma
1 167 HIS 6 0 7 0 0.0 -3.5 >sigma
1 168 HIS 6 0 6 0 0.0 -3.5 >sigma
1 169 HIS 6 0 7 0 0.0 -3.5 >sigma
1 170 HIS 6 0 6 0 0.0 -3.5 >sigma
1 171 HIS 6 0 7 0 0.0 -3.5 >sigma
1 172 HIS 6 0 4 0 0.0 -3.5 >sigma
stop_
save_