Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426591 | 2haj RC | 6284 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2haj
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 2167
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 771
_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 51.8
_NOE_completeness_stats.Constraint_unexpanded_count 2090
_NOE_completeness_stats.Constraint_count 2090
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2154
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 21
_NOE_completeness_stats.Constraint_intraresidue_count 444
_NOE_completeness_stats.Constraint_surplus_count 190
_NOE_completeness_stats.Constraint_observed_count 1435
_NOE_completeness_stats.Constraint_expected_count 1978
_NOE_completeness_stats.Constraint_matched_count 1024
_NOE_completeness_stats.Constraint_unmatched_count 411
_NOE_completeness_stats.Constraint_exp_nonobs_count 954
_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 415 606 338 55.8 0.9 .
medium-range 530 690 355 51.4 -0.1 .
long-range 490 682 331 48.5 -0.8 .
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 9 6 0 1 0 1 0 0 2 0 . 2 66.7 66.7
shell 2.00 2.50 169 118 4 13 12 14 12 11 4 11 . 37 69.8 69.7
shell 2.50 3.00 398 308 0 67 67 42 24 17 20 14 . 57 77.4 75.0
shell 3.00 3.50 514 287 0 1 28 74 24 26 25 27 . 82 55.8 66.0
shell 3.50 4.00 888 305 0 0 2 91 45 32 22 26 . 87 34.3 51.8
shell 4.00 4.50 1258 206 0 0 0 0 37 29 18 20 . 102 16.4 38.0
shell 4.50 5.00 1830 124 0 0 0 0 0 5 6 18 . 95 6.8 26.7
shell 5.00 5.50 2263 49 0 0 0 0 0 0 2 7 . 40 2.2 19.1
shell 5.50 6.00 2677 21 0 0 0 0 0 0 0 1 . 20 0.8 14.2
shell 6.00 6.50 2791 7 0 0 0 0 0 0 0 0 . 7 0.3 11.2
shell 6.50 7.00 3119 4 0 0 0 0 0 0 0 0 . 4 0.1 9.0
shell 7.00 7.50 3303 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.50 8.00 3599 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.00 8.50 3871 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 3971 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
sums . . 30660 1435 4 82 109 222 142 120 99 124 . 533 . .
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 14 LYS 7 1 5 1 20.0 -1.9 >sigma
1 15 ARG 7 1 10 1 10.0 -2.5 >sigma
1 16 THR 4 5 21 5 23.8 -1.7 >sigma
1 17 THR 4 3 16 1 6.3 -2.7 >sigma
1 18 MET 6 3 15 2 13.3 -2.3 >sigma
1 19 ARG 7 17 30 12 40.0 -0.7 .
1 20 ILE 6 29 57 20 35.1 -1.0 .
1 21 LEU 7 65 55 33 60.0 0.5 .
1 22 ILE 6 47 63 36 57.1 0.4 .
1 23 GLY 3 27 30 21 70.0 1.1 >sigma
1 24 LEU 7 41 62 31 50.0 -0.1 .
1 25 LEU 7 55 71 41 57.7 0.4 .
1 26 VAL 5 38 56 30 53.6 0.1 .
1 27 GLN 7 23 30 21 70.0 1.1 >sigma
1 28 ASN 6 21 26 16 61.5 0.6 .
1 29 PRO 5 16 40 15 37.5 -0.8 .
1 30 GLU 5 11 14 6 42.9 -0.5 .
1 31 LEU 7 57 63 36 57.1 0.4 .
1 32 ALA 3 30 32 20 62.5 0.7 .
1 33 THR 4 13 14 10 71.4 1.2 >sigma
1 34 LEU 7 24 25 14 56.0 0.3 .
1 35 VAL 5 30 45 18 40.0 -0.7 .
1 36 PRO 5 10 30 7 23.3 -1.7 >sigma
1 37 PRO 5 2 12 0 0.0 -3.1 >sigma
1 38 LEU 7 24 54 13 24.1 -1.7 >sigma
1 39 GLU 5 10 15 6 40.0 -0.7 .
1 40 ASN 6 11 11 6 54.5 0.2 .
1 41 LEU 7 28 55 22 40.0 -0.7 .
1 42 ASP 4 16 17 10 58.8 0.5 .
1 43 GLU 5 24 26 14 53.8 0.2 .
1 44 ASN 6 9 11 6 54.5 0.2 .
1 45 LYS 7 18 27 12 44.4 -0.4 .
1 46 LEU 7 23 47 13 27.7 -1.4 >sigma
1 47 PRO 5 1 10 1 10.0 -2.5 >sigma
1 48 GLY 3 5 13 5 38.5 -0.8 .
1 49 LEU 7 52 62 32 51.6 0.0 .
1 50 GLY 3 23 21 13 61.9 0.7 .
1 51 LEU 7 36 30 15 50.0 -0.1 .
1 52 PHE 7 71 77 48 62.3 0.7 .
1 53 ARG 7 26 43 18 41.9 -0.6 .
1 54 GLU 5 22 21 13 61.9 0.7 .
1 55 LEU 7 46 50 30 60.0 0.5 .
1 56 VAL 5 42 54 33 61.1 0.6 .
1 57 ASN 6 19 23 17 73.9 1.4 >sigma
1 58 THR 4 16 25 14 56.0 0.3 .
1 59 CYS 4 22 32 17 53.1 0.1 .
1 60 LEU 7 23 26 18 69.2 1.1 >sigma
1 61 SER 4 12 15 9 60.0 0.5 .
1 62 GLN 7 12 28 10 35.7 -0.9 .
1 63 PRO 5 3 7 2 28.6 -1.4 >sigma
1 64 GLY 3 4 5 3 60.0 0.5 .
1 65 LEU 7 35 64 24 37.5 -0.8 .
1 66 THR 4 13 23 10 43.5 -0.5 .
1 67 THR 4 15 22 13 59.1 0.5 .
1 68 GLY 3 10 12 8 66.7 0.9 .
1 69 GLN 7 20 31 16 51.6 0.0 .
1 70 LEU 7 48 70 37 52.9 0.1 .
1 71 LEU 7 20 40 15 37.5 -0.8 .
1 72 GLU 5 15 24 14 58.3 0.4 .
1 73 HIS 6 25 24 15 62.5 0.7 .
1 74 TYR 6 56 41 30 73.2 1.3 >sigma
1 75 ARG 7 14 15 7 46.7 -0.3 .
1 76 GLY 3 5 8 2 25.0 -1.6 >sigma
1 77 THR 4 16 29 14 48.3 -0.2 .
1 78 ASN 6 5 8 5 62.5 0.7 .
1 79 ASN 6 18 26 11 42.3 -0.5 .
1 80 ALA 3 22 31 19 61.3 0.6 .
1 81 ALA 3 8 12 7 58.3 0.4 .
1 82 THR 4 16 26 14 53.8 0.2 .
1 83 LEU 7 52 61 34 55.7 0.3 .
1 84 GLU 5 16 28 13 46.4 -0.3 .
1 85 LYS 7 13 20 11 55.0 0.2 .
1 86 LEU 7 39 57 26 45.6 -0.3 .
1 87 SER 4 14 29 11 37.9 -0.8 .
1 88 MET 6 6 16 4 25.0 -1.6 >sigma
1 89 TRP 10 47 54 26 48.1 -0.2 .
1 90 ASP 4 8 9 6 66.7 0.9 .
1 91 ASP 4 10 19 10 52.6 0.1 .
1 92 ILE 6 37 50 30 60.0 0.5 .
1 93 ALA 3 10 12 9 75.0 1.5 >sigma
1 94 ASP 4 12 17 8 47.1 -0.3 .
1 95 LYS 7 9 13 8 61.5 0.6 .
1 96 ASN 6 9 15 8 53.3 0.1 .
1 97 ILE 6 18 28 15 53.6 0.1 .
1 98 ALA 3 16 30 13 43.3 -0.5 .
1 99 GLU 5 16 20 11 55.0 0.2 .
1 100 GLN 7 17 18 14 77.8 1.6 >sigma
1 101 THR 4 17 35 17 48.6 -0.2 .
1 102 PHE 7 67 73 45 61.6 0.6 .
1 103 THR 4 23 22 16 72.7 1.3 >sigma
1 104 ASP 4 17 19 16 84.2 2.0 >sigma
1 105 SER 4 23 28 17 60.7 0.6 .
1 106 LEU 7 40 51 28 54.9 0.2 .
1 107 ASN 6 20 22 14 63.6 0.8 .
1 108 HIS 6 16 19 14 73.7 1.4 >sigma
1 109 MET 6 25 33 17 51.5 0.0 .
1 110 PHE 7 46 46 29 63.0 0.7 .
1 111 ASP 4 19 18 15 83.3 2.0 >sigma
1 112 SER 4 15 19 14 73.7 1.4 >sigma
1 113 LEU 7 31 48 21 43.8 -0.5 .
1 114 LEU 7 34 36 23 63.9 0.8 .
1 115 GLU 5 20 26 17 65.4 0.9 .
1 116 LEU 7 21 22 14 63.6 0.8 .
1 117 ARG 7 22 27 15 55.6 0.3 .
1 118 GLN 7 25 42 16 38.1 -0.8 .
1 119 GLU 5 12 21 11 52.4 0.1 .
1 120 GLU 5 15 16 12 75.0 1.5 >sigma
1 121 LEU 7 37 48 27 56.3 0.3 .
1 122 ILE 6 19 42 16 38.1 -0.8 .
1 123 ALA 3 15 20 13 65.0 0.8 .
1 124 ARG 7 15 23 10 43.5 -0.5 .
1 125 GLU 5 19 37 14 37.8 -0.8 .
1 126 ARG 7 5 11 4 36.4 -0.9 .
1 127 THR 4 11 16 11 68.8 1.1 >sigma
1 128 HIS 6 7 15 7 46.7 -0.3 .
1 129 GLY 3 8 12 7 58.3 0.4 .
1 130 LEU 7 35 56 23 41.1 -0.6 .
1 131 SER 4 13 19 9 47.4 -0.2 .
1 132 ASN 6 8 11 7 63.6 0.8 .
1 133 GLU 5 12 14 9 64.3 0.8 .
1 134 GLU 5 20 33 19 57.6 0.4 .
1 135 ARG 7 22 26 16 61.5 0.6 .
1 136 LEU 7 18 21 12 57.1 0.4 .
1 137 GLU 5 17 21 12 57.1 0.4 .
1 138 LEU 7 49 61 35 57.4 0.4 .
1 139 TRP 10 23 33 15 45.5 -0.3 .
1 140 THR 4 18 17 11 64.7 0.8 .
1 141 LEU 7 37 46 26 56.5 0.3 .
1 142 ASN 6 22 25 15 60.0 0.5 .
1 143 GLN 7 12 22 11 50.0 -0.1 .
1 144 GLU 5 10 15 6 40.0 -0.7 .
1 145 LEU 7 25 39 19 48.7 -0.2 .
1 146 ALA 3 7 10 7 70.0 1.1 >sigma
1 147 LYS 7 1 7 1 14.3 -2.2 >sigma
1 148 LYS 7 0 4 0 0.0 -3.1 >sigma
stop_
save_