Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485087 | 2jy9 RC | 15584 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jy9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 148
_NOE_completeness_stats.Total_atom_count 2403
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 836
_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 43.0
_NOE_completeness_stats.Constraint_unexpanded_count 1366
_NOE_completeness_stats.Constraint_count 1366
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1437
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 331
_NOE_completeness_stats.Constraint_surplus_count 162
_NOE_completeness_stats.Constraint_observed_count 873
_NOE_completeness_stats.Constraint_expected_count 1310
_NOE_completeness_stats.Constraint_matched_count 563
_NOE_completeness_stats.Constraint_unmatched_count 310
_NOE_completeness_stats.Constraint_exp_nonobs_count 747
_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 407 609 287 47.1 1.0 >sigma
medium-range 173 249 100 40.2 -0.4 .
long-range 293 452 176 38.9 -0.6 .
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 6 3 0 0 0 0 0 1 0 1 . 1 50.0 50.0
shell 2.00 2.50 149 98 1 28 30 8 6 9 4 7 . 5 65.8 65.2
shell 2.50 3.00 218 135 0 6 37 26 15 11 12 8 . 20 61.9 63.3
shell 3.00 3.50 315 133 0 0 3 33 22 19 14 16 . 26 42.2 53.6
shell 3.50 4.00 622 194 0 0 0 21 45 33 25 19 . 51 31.2 43.0
shell 4.00 4.50 971 181 0 0 0 1 26 36 28 23 . 67 18.6 32.6
shell 4.50 5.00 1394 74 0 0 0 0 0 8 12 19 . 35 5.3 22.3
shell 5.00 5.50 1745 25 0 0 0 0 0 0 1 4 . 20 1.4 15.6
shell 5.50 6.00 2001 17 0 0 0 0 0 0 0 1 . 16 0.8 11.6
shell 6.00 6.50 2217 7 0 0 0 0 0 0 0 0 . 7 0.3 9.0
shell 6.50 7.00 2472 4 0 0 0 0 0 0 0 0 . 4 0.2 7.2
shell 7.00 7.50 2468 2 0 0 0 0 0 0 0 0 . 2 0.1 6.0
shell 7.50 8.00 2732 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.00 8.50 2852 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.50 9.00 2985 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 23147 873 1 34 70 89 114 117 96 98 . 254 . .
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 22 17 11 64.7 1.0 >sigma
1 2 ILE 6 30 55 22 40.0 0.0 .
1 3 ALA 3 12 10 6 60.0 0.8 .
1 4 ILE 6 27 51 18 35.3 -0.2 .
1 5 SER 4 6 11 4 36.4 -0.1 .
1 6 ARG 7 3 12 2 16.7 -1.0 .
1 7 THR 4 7 13 5 38.5 -0.0 .
1 8 VAL 5 24 30 14 46.7 0.3 .
1 9 SER 4 26 16 13 81.3 1.7 >sigma
1 10 ILE 6 45 49 30 61.2 0.9 .
1 11 ALA 3 26 15 15 100.0 2.5 >sigma
1 12 ASP 4 12 16 8 50.0 0.4 .
1 13 ASN 6 8 9 5 55.6 0.7 .
1 14 GLU 5 20 19 14 73.7 1.4 >sigma
1 15 LEU 7 25 39 15 38.5 -0.0 .
1 16 GLU 5 14 14 7 50.0 0.4 .
1 17 ILE 6 24 29 13 44.8 0.2 .
1 18 THR 4 15 11 10 90.9 2.1 >sigma
1 19 ALA 3 6 8 5 62.5 1.0 .
1 20 ILE 6 27 34 17 50.0 0.4 .
1 21 ARG 7 6 7 2 28.6 -0.5 .
1 22 ALA 3 1 9 1 11.1 -1.2 >sigma
1 23 GLN 7 3 8 3 37.5 -0.1 .
1 24 GLY 3 2 8 2 25.0 -0.6 .
1 25 ALA 3 0 5 0 0.0 -1.6 >sigma
1 26 GLY 3 1 5 0 0.0 -1.6 >sigma
1 27 GLY 3 4 6 0 0.0 -1.6 >sigma
1 28 GLN 7 3 7 3 42.9 0.1 .
1 29 HIS 6 6 8 6 75.0 1.5 >sigma
1 30 VAL 5 13 10 8 80.0 1.7 >sigma
1 31 ASN 6 7 10 7 70.0 1.3 >sigma
1 32 LYS 7 6 9 6 66.7 1.1 >sigma
1 33 THR 4 8 9 8 88.9 2.0 >sigma
1 34 SER 4 6 8 6 75.0 1.5 >sigma
1 35 SER 4 5 7 4 57.1 0.7 .
1 36 ALA 3 15 20 11 55.0 0.6 .
1 37 ILE 6 44 47 23 48.9 0.4 .
1 38 HIS 6 30 29 14 48.3 0.4 .
1 39 LEU 7 33 51 16 31.4 -0.3 .
1 40 ARG 7 26 35 20 57.1 0.7 .
1 41 PHE 7 40 45 24 53.3 0.6 .
1 42 ASP 4 18 20 11 55.0 0.6 .
1 43 ILE 6 18 42 8 19.0 -0.9 .
1 44 ARG 7 7 10 4 40.0 0.0 .
1 45 ALA 3 7 11 7 63.6 1.0 .
1 46 SER 4 8 8 6 75.0 1.5 >sigma
1 47 GLY 3 5 6 4 66.7 1.1 >sigma
1 48 LEU 7 20 41 12 29.3 -0.4 .
1 49 PRO 5 15 25 11 44.0 0.2 .
1 50 GLU 5 6 17 5 29.4 -0.4 .
1 51 TYR 6 13 16 8 50.0 0.4 .
1 52 TYR 6 36 32 15 46.9 0.3 .
1 53 LYS 7 11 32 8 25.0 -0.6 .
1 54 GLN 7 7 20 5 25.0 -0.6 .
1 55 ARG 7 9 28 8 28.6 -0.5 .
1 56 LEU 7 26 44 15 34.1 -0.2 .
1 57 LEU 7 18 19 9 47.4 0.3 .
1 58 THR 4 10 11 6 54.5 0.6 .
1 59 ALA 3 18 16 11 68.8 1.2 >sigma
1 60 SER 4 7 5 3 60.0 0.8 .
1 61 HIS 6 26 22 12 54.5 0.6 .
1 62 HIS 6 5 7 2 28.6 -0.5 .
1 63 LEU 7 12 30 6 20.0 -0.8 .
1 64 ILE 6 25 38 13 34.2 -0.2 .
1 65 SER 4 14 17 9 52.9 0.6 .
1 66 ASP 4 6 13 6 46.2 0.3 .
1 67 ASP 4 10 12 9 75.0 1.5 >sigma
1 68 GLY 3 13 16 10 62.5 1.0 .
1 69 VAL 5 28 43 22 51.2 0.5 .
1 70 ILE 6 23 47 14 29.8 -0.4 .
1 71 ILE 6 26 37 19 51.4 0.5 .
1 72 ILE 6 34 55 18 32.7 -0.3 .
1 73 LYS 7 21 22 12 54.5 0.6 .
1 74 ALA 3 23 26 16 61.5 0.9 .
1 75 GLN 7 12 16 8 50.0 0.4 .
1 76 GLU 5 12 16 6 37.5 -0.1 .
1 77 PHE 7 11 15 6 40.0 0.0 .
1 78 ARG 7 0 10 0 0.0 -1.6 >sigma
1 79 SER 4 12 19 7 36.8 -0.1 .
1 80 GLN 7 18 19 10 52.6 0.5 .
1 81 GLU 5 9 20 7 35.0 -0.2 .
1 82 LEU 7 27 37 19 51.4 0.5 .
1 83 ASN 6 24 34 16 47.1 0.3 .
1 84 ARG 7 22 36 15 41.7 0.1 .
1 85 GLU 5 19 20 15 75.0 1.5 >sigma
1 86 ALA 3 15 19 14 73.7 1.4 >sigma
1 87 ALA 3 24 30 18 60.0 0.8 .
1 88 ILE 6 24 46 17 37.0 -0.1 .
1 89 ALA 3 17 19 11 57.9 0.8 .
1 90 ARG 7 21 20 12 60.0 0.8 .
1 91 LEU 7 44 60 26 43.3 0.2 .
1 92 VAL 5 30 39 24 61.5 0.9 .
1 93 ALA 3 15 19 12 63.2 1.0 .
1 94 VAL 5 22 41 16 39.0 -0.0 .
1 95 ILE 6 32 47 19 40.4 0.0 .
1 96 LYS 7 19 23 13 56.5 0.7 .
1 97 GLU 5 15 19 10 52.6 0.5 .
1 98 LEU 7 29 37 15 40.5 0.0 .
1 99 THR 4 14 20 9 45.0 0.2 .
1 100 ALA 3 11 8 7 87.5 2.0 >sigma
1 101 GLU 5 4 6 3 50.0 0.4 .
1 102 GLN 7 1 8 1 12.5 -1.1 >sigma
1 103 LYS 7 0 9 0 0.0 -1.6 >sigma
1 104 SER 4 0 9 0 0.0 -1.6 >sigma
1 105 ARG 7 0 9 0 0.0 -1.6 >sigma
1 106 ARG 7 2 9 1 11.1 -1.2 >sigma
1 107 ALA 3 3 7 2 28.6 -0.5 .
1 108 THR 4 5 8 4 50.0 0.4 .
1 109 ARG 7 4 10 3 30.0 -0.4 .
1 110 PRO 5 1 10 1 10.0 -1.2 >sigma
1 111 THR 4 2 6 2 33.3 -0.3 .
1 112 ARG 7 1 7 1 14.3 -1.0 >sigma
1 113 ALA 3 0 7 0 0.0 -1.6 >sigma
1 114 SER 4 0 6 0 0.0 -1.6 >sigma
1 115 LYS 7 0 7 0 0.0 -1.6 >sigma
1 116 GLU 5 0 8 0 0.0 -1.6 >sigma
1 117 ARG 7 0 9 0 0.0 -1.6 >sigma
1 118 ARG 7 0 9 0 0.0 -1.6 >sigma
1 119 LEU 7 3 9 2 22.2 -0.7 .
1 120 SER 4 3 7 2 28.6 -0.5 .
1 121 SER 4 0 6 0 0.0 -1.6 >sigma
1 122 LYS 7 1 7 1 14.3 -1.0 >sigma
1 123 ALA 3 3 6 3 50.0 0.4 .
1 124 GLN 7 2 6 2 33.3 -0.3 .
1 125 LYS 7 0 6 0 0.0 -1.6 >sigma
1 126 SER 4 0 6 0 0.0 -1.6 >sigma
1 127 SER 4 0 7 0 0.0 -1.6 >sigma
1 128 VAL 5 3 9 3 33.3 -0.3 .
1 129 LYS 7 5 9 5 55.6 0.7 .
1 130 ALA 3 3 6 3 50.0 0.4 .
1 131 LEU 7 3 6 2 33.3 -0.3 .
1 132 ARG 7 5 8 4 50.0 0.4 .
1 133 GLY 3 3 7 3 42.9 0.1 .
1 134 LYS 7 1 7 1 14.3 -1.0 >sigma
1 135 VAL 5 4 8 4 50.0 0.4 .
1 136 ARG 7 5 8 5 62.5 1.0 .
1 137 ARG 7 2 8 2 25.0 -0.6 .
1 138 PRO 5 1 7 1 14.3 -1.0 >sigma
1 139 LEU 7 5 5 3 60.0 0.8 .
1 140 ASP 4 5 5 3 60.0 0.8 .
1 141 LEU 7 3 7 3 42.9 0.1 .
1 142 GLU 5 2 8 2 25.0 -0.6 .
1 143 HIS 6 0 7 0 0.0 -1.6 >sigma
1 144 HIS 6 0 6 0 0.0 -1.6 >sigma
1 145 HIS 6 0 5 0 0.0 -1.6 >sigma
1 146 HIS 6 0 4 0 0.0 -1.6 >sigma
1 147 HIS 6 0 5 0 0.0 -1.6 >sigma
1 148 HIS 6 0 3 0 0.0 -1.6 >sigma
stop_
save_