Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434862 | 2jxp RC | 15568 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jxp
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 155
_NOE_completeness_stats.Total_atom_count 2516
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 871
_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 49.2
_NOE_completeness_stats.Constraint_unexpanded_count 2201
_NOE_completeness_stats.Constraint_count 2201
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2034
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 372
_NOE_completeness_stats.Constraint_surplus_count 104
_NOE_completeness_stats.Constraint_observed_count 1725
_NOE_completeness_stats.Constraint_expected_count 1946
_NOE_completeness_stats.Constraint_matched_count 957
_NOE_completeness_stats.Constraint_unmatched_count 768
_NOE_completeness_stats.Constraint_exp_nonobs_count 989
_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 643 663 354 53.4 1.0 >sigma
medium-range 366 372 178 47.8 -0.4 .
long-range 716 911 425 46.7 -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 13 9 0 0 1 3 3 1 0 1 . 0 69.2 69.2
shell 2.00 2.50 209 142 0 0 15 47 41 22 15 2 . 0 67.9 68.0
shell 2.50 3.00 372 251 0 0 10 29 96 79 24 12 . 1 67.5 67.7
shell 3.00 3.50 505 244 0 0 0 12 61 86 59 21 . 5 48.3 58.8
shell 3.50 4.00 847 311 0 0 0 5 33 85 111 57 . 20 36.7 49.2
shell 4.00 4.50 1458 379 0 0 0 0 1 28 144 151 . 55 26.0 39.2
shell 4.50 5.00 1944 241 0 0 0 0 0 9 39 95 . 98 12.4 29.5
shell 5.00 5.50 2324 116 0 0 0 0 0 0 8 27 . 81 5.0 22.1
shell 5.50 6.00 2770 27 0 0 0 0 0 0 0 3 . 24 1.0 16.5
shell 6.00 6.50 2979 5 0 0 0 0 0 0 0 0 . 5 0.2 12.9
shell 6.50 7.00 3388 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 7.00 7.50 3519 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 7.50 8.00 3790 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.00 8.50 4131 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.50 9.00 4361 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
sums . . 32610 1725 0 0 26 96 235 310 400 369 . 289 . .
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 4 0 0.0 -2.4 >sigma
1 2 GLY 3 0 7 0 0.0 -2.4 >sigma
1 3 PHE 7 5 10 2 20.0 -1.4 >sigma
1 4 LYS 7 7 8 2 25.0 -1.1 >sigma
1 5 LEU 7 11 12 6 50.0 0.1 .
1 6 ARG 7 12 11 6 54.5 0.4 .
1 7 GLY 3 7 8 0 0.0 -2.4 >sigma
1 8 GLN 7 14 12 5 41.7 -0.3 .
1 9 VAL 5 21 17 11 64.7 0.9 .
1 10 SER 4 16 17 9 52.9 0.3 .
1 11 GLU 5 17 13 6 46.2 -0.1 .
1 12 LEU 7 52 57 29 50.9 0.2 .
1 13 PRO 5 16 18 10 55.6 0.4 .
1 14 PHE 7 44 45 25 55.6 0.4 .
1 15 GLU 5 18 18 8 44.4 -0.1 .
1 16 ARG 7 25 29 12 41.4 -0.3 .
1 17 VAL 5 42 46 23 50.0 0.1 .
1 18 TYR 6 50 52 37 71.2 1.2 >sigma
1 19 ILE 6 47 42 23 54.8 0.4 .
1 20 THR 4 36 26 20 76.9 1.5 >sigma
1 21 ALA 3 34 22 16 72.7 1.3 >sigma
1 22 PRO 5 17 20 6 30.0 -0.9 .
1 23 ALA 3 10 15 4 26.7 -1.1 >sigma
1 24 GLY 3 5 8 2 25.0 -1.1 >sigma
1 25 LEU 7 27 39 16 41.0 -0.3 .
1 26 THR 4 9 12 4 33.3 -0.7 .
1 27 ILE 6 34 52 20 38.5 -0.4 .
1 28 GLY 3 20 22 9 40.9 -0.3 .
1 29 SER 4 11 13 6 46.2 -0.1 .
1 30 ASP 4 16 24 11 45.8 -0.1 .
1 31 LEU 7 34 63 18 28.6 -1.0 .
1 32 GLU 5 31 30 16 53.3 0.3 .
1 33 ARG 7 21 19 13 68.4 1.1 >sigma
1 34 VAL 5 47 46 26 56.5 0.5 .
1 35 ILE 6 38 57 22 38.6 -0.4 .
1 36 SER 4 22 17 11 64.7 0.9 .
1 37 THR 4 20 14 10 71.4 1.2 >sigma
1 38 HIS 6 26 26 18 69.2 1.1 >sigma
1 39 THR 4 39 33 19 57.6 0.5 .
1 40 ARG 7 15 15 8 53.3 0.3 .
1 41 ALA 3 39 24 15 62.5 0.8 .
1 42 LYS 7 19 14 8 57.1 0.5 .
1 43 VAL 5 32 35 21 60.0 0.7 .
1 44 VAL 5 42 42 28 66.7 1.0 .
1 45 ASN 6 11 12 9 75.0 1.4 >sigma
1 46 LYS 7 32 34 21 61.8 0.7 .
1 47 ALA 3 21 25 14 56.0 0.5 .
1 48 GLU 5 10 18 5 27.8 -1.0 .
1 49 LYS 7 8 15 4 26.7 -1.1 >sigma
1 50 SER 4 15 23 8 34.8 -0.6 .
1 51 GLU 5 17 23 11 47.8 0.0 .
1 52 ALA 3 31 24 19 79.2 1.6 >sigma
1 53 ILE 6 45 57 30 52.6 0.3 .
1 54 ILE 6 41 48 20 41.7 -0.3 .
1 55 GLN 7 30 31 16 51.6 0.2 .
1 56 ILE 6 40 56 23 41.1 -0.3 .
1 57 VAL 5 27 36 19 52.8 0.3 .
1 58 HIS 6 20 23 12 52.2 0.3 .
1 59 ALA 3 26 29 18 62.1 0.8 .
1 60 ILE 6 21 27 12 44.4 -0.1 .
1 61 ARG 7 11 14 7 50.0 0.1 .
1 62 GLU 5 12 15 8 53.3 0.3 .
1 63 LYS 7 20 30 15 50.0 0.1 .
1 64 ARG 7 19 21 11 52.4 0.3 .
1 65 ILE 6 43 35 22 62.9 0.8 .
1 66 LEU 7 34 39 19 48.7 0.1 .
1 67 SER 4 28 24 16 66.7 1.0 .
1 68 LEU 7 35 30 19 63.3 0.8 .
1 69 SER 4 17 23 9 39.1 -0.4 .
1 70 GLU 5 3 5 0 0.0 -2.4 >sigma
1 71 SER 4 1 5 0 0.0 -2.4 >sigma
1 72 GLY 3 10 9 5 55.6 0.4 .
1 73 ARG 7 11 16 5 31.3 -0.8 .
1 74 VAL 5 33 32 20 62.5 0.8 .
1 75 ARG 7 33 33 20 60.6 0.7 .
1 76 GLU 5 33 33 19 57.6 0.5 .
1 77 PHE 7 38 46 22 47.8 0.0 .
1 78 GLU 5 28 37 18 48.6 0.1 .
1 79 LEU 7 45 52 27 51.9 0.2 .
1 80 VAL 5 30 34 17 50.0 0.1 .
1 81 TYR 6 40 41 19 46.3 -0.0 .
1 82 ARG 7 25 29 13 44.8 -0.1 .
1 83 VAL 5 44 47 26 55.3 0.4 .
1 84 ALA 3 25 22 15 68.2 1.1 >sigma
1 85 ALA 3 28 28 16 57.1 0.5 .
1 86 ARG 7 29 30 15 50.0 0.1 .
1 87 LEU 7 53 52 24 46.2 -0.1 .
1 88 LEU 7 53 54 30 55.6 0.4 .
1 89 ASP 4 25 27 16 59.3 0.6 .
1 90 ALA 3 16 18 10 55.6 0.4 .
1 91 HIS 6 10 13 7 53.8 0.3 .
1 92 ASN 6 24 23 9 39.1 -0.4 .
1 93 ALA 3 20 16 10 62.5 0.8 .
1 94 GLU 5 17 14 11 78.6 1.6 >sigma
1 95 LEU 7 19 23 10 43.5 -0.2 .
1 96 ALA 3 28 21 12 57.1 0.5 .
1 97 SER 4 14 5 5 100.0 2.7 >sigma
1 98 LEU 7 28 40 13 32.5 -0.8 .
1 99 GLN 7 12 7 6 85.7 2.0 >sigma
1 100 GLU 5 18 15 10 66.7 1.0 .
1 101 ILE 6 44 46 25 54.3 0.4 .
1 102 ARG 7 18 10 7 70.0 1.2 >sigma
1 103 LEU 7 42 37 22 59.5 0.6 .
1 104 THR 4 24 18 13 72.2 1.3 >sigma
1 105 ARG 7 22 32 10 31.3 -0.8 .
1 106 ILE 6 28 32 16 50.0 0.1 .
1 107 LEU 7 33 55 22 40.0 -0.4 .
1 108 PRO 5 14 22 11 50.0 0.1 .
1 109 PHE 7 17 16 6 37.5 -0.5 .
1 110 LEU 7 18 23 6 26.1 -1.1 >sigma
1 111 ASP 4 8 6 5 83.3 1.9 >sigma
1 112 ALA 3 10 8 7 87.5 2.1 >sigma
1 113 GLN 7 25 23 14 60.9 0.7 .
1 114 GLU 5 18 16 10 62.5 0.8 .
1 115 LEU 7 14 18 8 44.4 -0.1 .
1 116 ALA 3 14 20 8 40.0 -0.4 .
1 117 LYS 7 17 26 10 38.5 -0.4 .
1 118 ALA 3 7 12 5 41.7 -0.3 .
1 119 ALA 3 10 18 6 33.3 -0.7 .
1 120 GLU 5 12 23 6 26.1 -1.1 >sigma
1 121 GLU 5 15 25 11 44.0 -0.2 .
1 122 GLU 5 7 18 4 22.2 -1.3 >sigma
1 123 MET 6 10 22 7 31.8 -0.8 .
1 124 LEU 7 23 44 12 27.3 -1.0 >sigma
1 125 TYR 6 10 19 5 26.3 -1.1 >sigma
1 126 LYS 7 17 21 11 52.4 0.3 .
1 127 ASP 4 16 20 13 65.0 0.9 .
1 128 MET 6 7 37 5 13.5 -1.7 >sigma
1 129 GLN 7 18 27 9 33.3 -0.7 .
1 130 LYS 7 19 22 12 54.5 0.4 .
1 131 ASP 4 25 21 11 52.4 0.3 .
1 132 ALA 3 44 35 25 71.4 1.2 >sigma
1 133 VAL 5 40 53 21 39.6 -0.4 .
1 134 GLN 7 27 30 17 56.7 0.5 .
1 135 GLN 7 37 32 21 65.6 0.9 .
1 136 ILE 6 47 59 26 44.1 -0.2 .
1 137 LEU 7 35 49 22 44.9 -0.1 .
1 138 ARG 7 17 17 7 41.2 -0.3 .
1 139 GLN 7 12 22 9 40.9 -0.3 .
1 140 VAL 5 48 50 30 60.0 0.7 .
1 141 SER 4 17 26 11 42.3 -0.2 .
1 142 ALA 3 21 13 7 53.8 0.3 .
1 143 PHE 7 27 24 15 62.5 0.8 .
1 144 THR 4 19 18 12 66.7 1.0 .
1 145 SER 4 10 12 6 50.0 0.1 .
1 146 ALA 3 9 7 3 42.9 -0.2 .
1 147 GLY 3 7 6 2 33.3 -0.7 .
1 148 LEU 7 10 6 3 50.0 0.1 .
1 149 GLU 5 6 6 2 33.3 -0.7 .
1 150 HIS 6 0 8 0 0.0 -2.4 >sigma
1 151 HIS 6 0 6 0 0.0 -2.4 >sigma
1 152 HIS 6 0 6 0 0.0 -2.4 >sigma
1 153 HIS 6 0 6 0 0.0 -2.4 >sigma
1 154 HIS 6 0 7 0 0.0 -2.4 >sigma
1 155 HIS 6 0 4 0 0.0 -2.4 >sigma
stop_
save_