Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513022 | 2le1 RC | 17688 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2le1
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 151
_NOE_completeness_stats.Total_atom_count 2338
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 805
_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 66.1
_NOE_completeness_stats.Constraint_unexpanded_count 3704
_NOE_completeness_stats.Constraint_count 3704
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2377
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 19
_NOE_completeness_stats.Constraint_intraresidue_count 254
_NOE_completeness_stats.Constraint_surplus_count 313
_NOE_completeness_stats.Constraint_observed_count 3118
_NOE_completeness_stats.Constraint_expected_count 2135
_NOE_completeness_stats.Constraint_matched_count 1412
_NOE_completeness_stats.Constraint_unmatched_count 1706
_NOE_completeness_stats.Constraint_exp_nonobs_count 723
_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 857 593 357 60.2 -0.8 .
medium-range 744 387 297 76.7 1.0 .
long-range 1517 1155 758 65.6 -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 19 12 0 0 1 5 3 2 1 0 . 0 63.2 63.2
shell 2.00 2.50 247 170 0 0 1 36 56 49 15 7 . 6 68.8 68.4
shell 2.50 3.00 407 324 0 0 0 16 91 93 72 34 . 18 79.6 75.2
shell 3.00 3.50 564 389 0 0 1 6 40 102 121 68 . 51 69.0 72.4
shell 3.50 4.00 898 517 0 0 0 6 19 73 136 134 . 149 57.6 66.1
shell 4.00 4.50 1436 663 0 0 0 1 8 21 116 220 . 297 46.2 58.1
shell 4.50 5.00 1998 536 0 0 0 0 1 9 48 103 . 375 26.8 46.9
shell 5.00 5.50 2234 317 0 0 0 0 0 1 13 44 . 259 14.2 37.5
shell 5.50 6.00 2619 140 0 0 0 0 0 0 4 18 . 118 5.3 29.4
shell 6.00 6.50 2892 46 0 0 0 0 0 0 0 0 . 46 1.6 23.4
shell 6.50 7.00 3252 4 0 0 0 0 0 0 0 0 . 4 0.1 18.8
shell 7.00 7.50 3680 0 0 0 0 0 0 0 0 0 . 0 0.0 15.4
shell 7.50 8.00 4046 0 0 0 0 0 0 0 0 0 . 0 0.0 12.8
shell 8.00 8.50 4384 0 0 0 0 0 0 0 0 0 . 0 0.0 10.9
shell 8.50 9.00 4593 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
sums . . 33269 3118 0 0 3 70 218 350 526 628 . 1,323 . .
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 5 0 0.0 -3.2 >sigma
1 2 ALA 3 15 18 8 44.4 -1.0 .
1 3 THR 4 28 19 13 68.4 0.3 .
1 4 LEU 7 77 53 36 67.9 0.2 .
1 5 ARG 7 26 18 13 72.2 0.4 .
1 6 ARG 7 35 34 12 35.3 -1.4 >sigma
1 7 SER 4 36 23 18 78.3 0.8 .
1 8 VAL 5 69 42 30 71.4 0.4 .
1 9 GLU 5 26 10 9 90.0 1.4 >sigma
1 10 VAL 5 70 46 32 69.6 0.3 .
1 11 ALA 3 41 19 17 89.5 1.3 >sigma
1 12 ALA 3 37 22 17 77.3 0.7 .
1 13 PRO 5 39 19 14 73.7 0.5 .
1 14 ALA 3 41 31 21 67.7 0.2 .
1 15 ALA 3 39 15 13 86.7 1.2 >sigma
1 16 ASP 4 42 20 18 90.0 1.4 >sigma
1 17 VAL 5 78 52 39 75.0 0.6 .
1 18 TRP 10 105 69 52 75.4 0.6 .
1 19 THR 4 31 10 8 80.0 0.8 .
1 20 LEU 7 88 61 45 73.8 0.5 .
1 21 VAL 5 96 52 36 69.2 0.3 .
1 22 GLY 3 21 16 10 62.5 -0.1 .
1 23 ASP 4 18 14 5 35.7 -1.4 >sigma
1 24 PHE 7 31 56 16 28.6 -1.8 >sigma
1 25 SER 4 32 28 19 67.9 0.2 .
1 26 ALA 3 34 23 14 60.9 -0.1 .
1 27 ILE 6 88 55 43 78.2 0.7 .
1 28 HIS 6 50 29 24 82.8 1.0 .
1 29 ARG 7 34 27 15 55.6 -0.4 .
1 30 TRP 10 109 77 55 71.4 0.4 .
1 31 HIS 6 79 44 32 72.7 0.5 .
1 32 PRO 5 26 21 12 57.1 -0.3 .
1 33 GLN 7 35 32 15 46.9 -0.9 .
1 34 VAL 5 72 40 29 72.5 0.5 .
1 35 SER 4 18 8 6 75.0 0.6 .
1 36 ALA 3 24 14 11 78.6 0.8 .
1 37 PRO 5 37 33 18 54.5 -0.5 .
1 38 THR 4 34 21 17 81.0 0.9 .
1 39 LEU 7 52 41 26 63.4 -0.0 .
1 40 ARG 7 33 24 12 50.0 -0.7 .
1 41 GLY 3 12 6 2 33.3 -1.5 >sigma
1 42 ALA 3 16 12 7 58.3 -0.3 .
1 43 SER 4 23 14 8 57.1 -0.3 .
1 44 PRO 5 40 35 17 48.6 -0.8 .
1 45 HIS 6 20 20 3 15.0 -2.5 >sigma
1 46 THR 4 31 19 13 68.4 0.3 .
1 47 PRO 5 32 23 14 60.9 -0.1 .
1 48 GLY 3 16 14 7 50.0 -0.7 .
1 49 ALA 3 39 26 20 76.9 0.7 .
1 50 GLU 5 36 33 22 66.7 0.2 .
1 51 ARG 7 39 60 23 38.3 -1.3 >sigma
1 52 VAL 5 69 44 33 75.0 0.6 .
1 53 PHE 7 91 52 43 82.7 1.0 .
1 54 GLY 3 21 11 6 54.5 -0.5 .
1 55 ALA 3 35 21 15 71.4 0.4 .
1 56 GLY 3 13 9 6 66.7 0.2 .
1 57 THR 4 30 12 9 75.0 0.6 .
1 58 GLU 5 14 8 5 62.5 -0.1 .
1 59 GLU 5 11 8 5 62.5 -0.1 .
1 60 GLU 5 44 24 17 70.8 0.4 .
1 61 LEU 7 56 41 29 70.7 0.4 .
1 62 VAL 5 45 32 17 53.1 -0.5 .
1 63 GLU 5 31 35 20 57.1 -0.3 .
1 64 ARG 7 35 38 20 52.6 -0.6 .
1 65 LEU 7 86 63 48 76.2 0.6 .
1 66 VAL 5 42 31 20 64.5 0.1 .
1 67 GLU 5 33 30 17 56.7 -0.3 .
1 68 ARG 7 39 41 19 46.3 -0.9 .
1 69 ASP 4 34 18 14 77.8 0.7 .
1 70 GLU 5 27 18 14 77.8 0.7 .
1 71 SER 4 17 11 9 81.8 0.9 .
1 72 ALA 3 27 14 12 85.7 1.1 >sigma
1 73 ARG 7 39 37 19 51.4 -0.6 .
1 74 ARG 7 55 29 20 69.0 0.3 .
1 75 LEU 7 112 66 47 71.2 0.4 .
1 76 VAL 5 55 43 23 53.5 -0.5 .
1 77 TYR 6 64 53 37 69.8 0.3 .
1 78 THR 4 49 31 27 87.1 1.2 >sigma
1 79 MET 6 50 50 33 66.0 0.1 .
1 80 PRO 5 25 28 14 50.0 -0.7 .
1 81 ASP 4 16 18 8 44.4 -1.0 .
1 82 PRO 5 35 32 21 65.6 0.1 .
1 83 PRO 5 12 18 11 61.1 -0.1 .
1 84 PHE 7 47 45 30 66.7 0.2 .
1 85 PRO 5 16 13 9 69.2 0.3 .
1 86 ILE 6 76 54 39 72.2 0.4 .
1 87 THR 4 33 16 10 62.5 -0.1 .
1 88 ASN 6 17 16 5 31.3 -1.6 >sigma
1 89 HIS 6 45 34 20 58.8 -0.2 .
1 90 ARG 7 46 27 16 59.3 -0.2 .
1 91 ALA 3 35 24 20 83.3 1.0 >sigma
1 92 VAL 5 56 33 20 60.6 -0.1 .
1 93 LEU 7 101 60 41 68.3 0.2 .
1 94 GLU 5 47 22 19 86.4 1.2 >sigma
1 95 VAL 5 71 52 34 65.4 0.1 .
1 96 VAL 5 36 22 15 68.2 0.2 .
1 97 PRO 5 31 20 13 65.0 0.1 .
1 98 ARG 7 26 12 8 66.7 0.2 .
1 99 ASP 4 21 16 11 68.8 0.3 .
1 100 ASP 4 10 8 4 50.0 -0.7 .
1 101 ARG 7 21 14 6 42.9 -1.1 >sigma
1 102 HIS 6 40 17 12 70.6 0.4 .
1 103 CYS 4 46 25 21 84.0 1.0 >sigma
1 104 THR 4 57 32 28 87.5 1.2 >sigma
1 105 VAL 5 70 49 28 57.1 -0.3 .
1 106 VAL 5 59 33 22 66.7 0.2 .
1 107 TRP 10 87 62 45 72.6 0.5 .
1 108 THR 4 48 26 21 80.8 0.9 .
1 109 ALA 3 48 28 22 78.6 0.8 .
1 110 MET 6 53 30 22 73.3 0.5 .
1 111 PHE 7 91 61 43 70.5 0.4 .
1 112 ASP 4 25 20 11 55.0 -0.4 .
1 113 CYS 4 30 23 13 56.5 -0.4 .
1 114 SER 4 12 11 6 54.5 -0.5 .
1 115 PRO 5 16 9 7 77.8 0.7 .
1 116 GLU 5 19 14 11 78.6 0.8 .
1 117 THR 4 49 26 21 80.8 0.9 .
1 118 ALA 3 45 26 19 73.1 0.5 .
1 119 ARG 7 29 17 13 76.5 0.7 .
1 120 GLU 5 42 24 19 79.2 0.8 .
1 121 LEU 7 88 68 49 72.1 0.4 .
1 122 GLU 5 34 25 19 76.0 0.6 .
1 123 SER 4 31 16 10 62.5 -0.1 .
1 124 VAL 5 48 28 22 78.6 0.8 .
1 125 ILE 6 77 58 43 74.1 0.5 .
1 126 GLY 3 36 20 11 55.0 -0.4 .
1 127 ASP 4 18 14 10 71.4 0.4 .
1 128 GLY 3 24 11 8 72.7 0.5 .
1 129 VAL 5 50 35 23 65.7 0.1 .
1 130 PHE 7 78 53 39 73.6 0.5 .
1 131 ALA 3 47 27 16 59.3 -0.2 .
1 132 VAL 5 62 25 22 88.0 1.3 >sigma
1 133 GLY 3 32 26 20 76.9 0.7 .
1 134 LEU 7 85 66 42 63.6 0.0 .
1 135 ASN 6 49 18 15 83.3 1.0 >sigma
1 136 ALA 3 44 18 13 72.2 0.4 .
1 137 LEU 7 97 74 41 55.4 -0.4 .
1 138 ALA 3 49 31 27 87.1 1.2 >sigma
1 139 GLU 5 33 17 11 64.7 0.1 .
1 140 ARG 7 49 31 18 58.1 -0.3 .
1 141 TYR 6 77 39 34 87.2 1.2 >sigma
1 142 GLY 3 19 12 6 50.0 -0.7 .
1 143 ARG 7 14 8 4 50.0 -0.7 .
1 144 LEU 7 21 9 8 88.9 1.3 >sigma
1 145 GLU 5 11 10 5 50.0 -0.7 .
1 146 HIS 6 0 8 0 0.0 -3.2 >sigma
1 147 HIS 6 0 6 0 0.0 -3.2 >sigma
1 148 HIS 6 0 7 0 0.0 -3.2 >sigma
1 149 HIS 6 0 8 0 0.0 -3.2 >sigma
1 150 HIS 6 0 8 0 0.0 -3.2 >sigma
1 151 HIS 6 0 4 0 0.0 -3.2 >sigma
stop_
save_