Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
410206 | 1zxf RC | 6726 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1zxf
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 2497
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 878
_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 38.4
_NOE_completeness_stats.Constraint_unexpanded_count 2602
_NOE_completeness_stats.Constraint_count 2859
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2300
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 100
_NOE_completeness_stats.Constraint_intraresidue_count 695
_NOE_completeness_stats.Constraint_surplus_count 130
_NOE_completeness_stats.Constraint_observed_count 1934
_NOE_completeness_stats.Constraint_expected_count 2216
_NOE_completeness_stats.Constraint_matched_count 852
_NOE_completeness_stats.Constraint_unmatched_count 1082
_NOE_completeness_stats.Constraint_exp_nonobs_count 1364
_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 709 656 381 58.1 1.0 >sigma
medium-range 414 429 137 31.9 -0.4 .
long-range 811 1131 334 29.5 -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 34 15 0 1 4 3 1 1 1 1 . 3 44.1 44.1
shell 2.00 2.50 236 122 1 9 58 37 9 2 2 0 . 4 51.7 50.7
shell 2.50 3.00 393 195 0 0 26 92 53 12 6 2 . 4 49.6 50.1
shell 3.00 3.50 566 219 0 0 8 50 80 55 16 6 . 4 38.7 44.8
shell 3.50 4.00 987 301 0 0 0 32 89 92 48 11 . 29 30.5 38.4
shell 4.00 4.50 1569 351 0 0 0 4 36 109 100 34 . 68 22.4 31.8
shell 4.50 5.00 2193 292 0 0 0 1 14 48 85 51 . 93 13.3 25.0
shell 5.00 5.50 2665 218 0 0 0 0 0 11 63 29 . 115 8.2 19.8
shell 5.50 6.00 3066 158 0 0 0 0 1 9 10 16 . 122 5.2 16.0
shell 6.00 6.50 3457 39 0 0 0 0 0 0 2 4 . 33 1.1 12.6
shell 6.50 7.00 3848 14 0 0 0 0 0 0 1 2 . 11 0.4 10.1
shell 7.00 7.50 4246 3 0 0 0 0 0 0 0 1 . 2 0.1 8.3
shell 7.50 8.00 4707 3 0 0 0 0 0 0 0 2 . 1 0.1 6.9
shell 8.00 8.50 4989 1 0 0 0 0 0 0 0 0 . 1 0.0 5.9
shell 8.50 9.00 5492 1 0 0 0 0 0 0 0 0 . 1 0.0 5.0
sums . . 38448 1932 1 10 96 219 283 339 334 159 . 491 . .
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 ASN 6 8 20 6 30.0 -0.7 .
1 2 TYR 6 15 27 7 25.9 -0.9 .
1 3 ASP 4 9 15 4 26.7 -0.9 .
1 4 PRO 5 8 16 4 25.0 -1.0 >sigma
1 5 PHE 7 13 16 7 43.8 0.3 .
1 6 VAL 5 34 37 15 40.5 0.0 .
1 7 ARG 7 25 21 9 42.9 0.2 .
1 8 HIS 6 37 36 16 44.4 0.3 .
1 9 SER 4 26 15 8 53.3 0.9 .
1 10 VAL 5 42 43 16 37.2 -0.2 .
1 11 THR 4 31 20 13 65.0 1.7 >sigma
1 12 VAL 5 53 59 34 57.6 1.2 >sigma
1 13 LYS 7 28 37 14 37.8 -0.1 .
1 14 ALA 3 39 26 16 61.5 1.5 >sigma
1 15 ASP 4 32 19 12 63.2 1.6 >sigma
1 16 ARG 7 43 60 23 38.3 -0.1 .
1 17 LYS 7 17 16 10 62.5 1.5 >sigma
1 18 THR 4 28 28 12 42.9 0.2 .
1 19 ALA 3 45 37 18 48.6 0.6 .
1 20 PHE 7 48 62 16 25.8 -1.0 .
1 21 LYS 7 29 32 12 37.5 -0.2 .
1 22 THR 4 31 36 11 30.6 -0.6 .
1 23 PHE 7 25 62 11 17.7 -1.5 >sigma
1 24 LEU 7 49 66 23 34.8 -0.3 .
1 25 GLU 5 21 34 9 26.5 -0.9 .
1 26 GLY 3 22 17 12 70.6 2.1 >sigma
1 27 PHE 7 23 42 6 14.3 -1.7 >sigma
1 28 PRO 5 16 31 7 22.6 -1.2 >sigma
1 29 GLU 5 22 20 10 50.0 0.7 .
1 30 TRP 10 31 38 14 36.8 -0.2 .
1 31 TRP 10 14 26 8 30.8 -0.6 .
1 32 PRO 5 31 53 15 28.3 -0.8 .
1 33 ASN 6 25 34 12 35.3 -0.3 .
1 34 ASN 6 16 27 9 33.3 -0.4 .
1 35 PHE 7 6 11 5 45.5 0.4 .
1 36 ARG 7 7 23 6 26.1 -0.9 .
1 37 THR 4 9 16 6 37.5 -0.2 .
1 38 THR 4 23 22 10 45.5 0.4 .
1 39 LYS 7 20 30 10 33.3 -0.4 .
1 40 VAL 5 26 35 13 37.1 -0.2 .
1 41 GLY 3 12 16 4 25.0 -1.0 >sigma
1 42 ALA 3 20 31 9 29.0 -0.7 .
1 43 PRO 5 6 13 0 0.0 -2.7 >sigma
1 44 LEU 7 31 39 11 28.2 -0.8 .
1 45 GLY 3 19 29 9 31.0 -0.6 .
1 46 VAL 5 40 49 13 26.5 -0.9 .
1 47 ASP 4 25 26 9 34.6 -0.4 .
1 48 LYS 7 7 32 4 12.5 -1.9 >sigma
1 49 LYS 7 10 13 7 53.8 1.0 .
1 50 GLY 3 11 13 7 53.8 1.0 .
1 51 GLY 3 31 21 15 71.4 2.2 >sigma
1 52 ARG 7 29 28 15 53.6 0.9 .
1 53 TRP 10 39 56 17 30.4 -0.6 .
1 54 TYR 6 34 39 12 30.8 -0.6 .
1 55 GLU 5 36 39 14 35.9 -0.3 .
1 56 ILE 6 33 39 13 33.3 -0.4 .
1 57 ASP 4 32 26 17 65.4 1.7 >sigma
1 58 GLU 5 12 15 6 40.0 0.0 .
1 59 GLN 7 17 24 7 29.2 -0.7 .
1 60 GLY 3 14 11 5 45.5 0.4 .
1 61 GLU 5 22 22 12 54.5 1.0 >sigma
1 62 GLU 5 17 13 6 46.2 0.4 .
1 63 HIS 6 16 20 6 30.0 -0.7 .
1 64 THR 4 3 12 2 16.7 -1.6 >sigma
1 65 PHE 7 1 11 1 9.1 -2.1 >sigma
1 66 GLY 3 19 29 10 34.5 -0.4 .
1 67 LEU 7 42 30 12 40.0 0.0 .
1 68 ILE 6 70 66 34 51.5 0.8 .
1 69 ARG 7 27 30 13 43.3 0.2 .
1 70 LYS 7 35 39 20 51.3 0.8 .
1 71 VAL 5 35 36 16 44.4 0.3 .
1 72 ASP 4 40 21 13 61.9 1.5 >sigma
1 73 GLU 5 15 16 7 43.8 0.3 .
1 74 PRO 5 10 30 3 10.0 -2.0 >sigma
1 75 ASP 4 27 26 10 38.5 -0.1 .
1 76 THR 4 55 26 18 69.2 2.0 >sigma
1 77 LEU 7 77 66 29 43.9 0.3 .
1 78 VAL 5 44 43 21 48.8 0.6 .
1 79 ILE 6 60 61 23 37.7 -0.1 .
1 80 GLY 3 21 31 15 48.4 0.6 .
1 81 TRP 10 36 49 12 24.5 -1.0 >sigma
1 82 ARG 7 15 29 8 27.6 -0.8 .
1 83 LEU 7 31 42 15 35.7 -0.3 .
1 84 ASN 6 17 26 9 34.6 -0.4 .
1 85 GLY 3 4 7 2 28.6 -0.8 .
1 86 PHE 7 13 10 6 60.0 1.4 >sigma
1 87 GLY 3 9 8 6 75.0 2.4 >sigma
1 88 ARG 7 23 34 11 32.4 -0.5 .
1 89 ILE 6 31 37 15 40.5 0.0 .
1 90 ASP 4 16 16 6 37.5 -0.2 .
1 91 PRO 5 7 17 3 17.6 -1.5 >sigma
1 92 ASP 4 14 10 4 40.0 0.0 .
1 93 ASN 6 15 10 4 40.0 0.0 .
1 94 SER 4 14 12 5 41.7 0.1 .
1 95 SER 4 14 27 9 33.3 -0.4 .
1 96 GLU 5 26 20 11 55.0 1.0 >sigma
1 97 PHE 7 33 49 19 38.8 -0.1 .
1 98 THR 4 32 25 15 60.0 1.4 >sigma
1 99 VAL 5 50 50 23 46.0 0.4 .
1 100 THR 4 35 21 14 66.7 1.8 >sigma
1 101 PHE 7 46 77 19 24.7 -1.0 >sigma
1 102 VAL 5 34 25 12 48.0 0.6 .
1 103 ALA 3 26 20 11 55.0 1.0 >sigma
1 104 ASP 4 29 17 9 52.9 0.9 .
1 105 GLY 3 13 5 2 40.0 0.0 .
1 106 GLN 7 5 7 2 28.6 -0.8 .
1 107 LYS 7 10 13 6 46.2 0.4 .
1 108 LYS 7 42 31 17 54.8 1.0 >sigma
1 109 THR 4 50 46 25 54.3 1.0 .
1 110 ARG 7 31 27 13 48.1 0.6 .
1 111 VAL 5 49 55 20 36.4 -0.2 .
1 112 ASP 4 35 15 10 66.7 1.8 >sigma
1 113 VAL 5 60 53 31 58.5 1.3 >sigma
1 114 GLU 5 28 15 12 80.0 2.7 >sigma
1 115 HIS 6 22 34 11 32.4 -0.5 .
1 116 THR 4 14 7 3 42.9 0.2 .
1 117 HIS 6 7 12 4 33.3 -0.4 .
1 118 PHE 7 15 31 8 25.8 -1.0 .
1 119 ASP 4 11 26 6 23.1 -1.1 >sigma
1 120 ARG 7 8 15 4 26.7 -0.9 .
1 121 MET 6 13 16 5 31.3 -0.6 .
1 122 GLY 3 8 9 4 44.4 0.3 .
1 123 THR 4 0 7 0 0.0 -2.7 >sigma
1 124 LYS 7 4 14 4 28.6 -0.8 .
1 125 HIS 6 19 22 11 50.0 0.7 .
1 126 ALA 3 24 23 8 34.8 -0.3 .
1 127 LYS 7 8 19 5 26.3 -0.9 .
1 128 ARG 7 24 40 12 30.0 -0.7 .
1 129 VAL 5 28 32 11 34.4 -0.4 .
1 130 ARG 7 12 21 8 38.1 -0.1 .
1 131 ASN 6 19 22 9 40.9 0.1 .
1 132 GLY 3 9 13 5 38.5 -0.1 .
1 133 MET 6 10 24 7 29.2 -0.7 .
1 134 ASP 4 14 16 5 31.3 -0.6 .
1 135 LYS 7 12 9 6 66.7 1.8 >sigma
1 136 GLY 3 21 21 11 52.4 0.9 .
1 137 TRP 10 15 24 7 29.2 -0.7 .
1 138 PRO 5 11 18 5 27.8 -0.8 .
1 139 THR 4 26 19 11 57.9 1.2 >sigma
1 140 ILE 6 46 61 22 36.1 -0.3 .
1 141 LEU 7 46 51 20 39.2 -0.0 .
1 142 GLN 7 31 24 12 50.0 0.7 .
1 143 SER 4 26 30 11 36.7 -0.2 .
1 144 PHE 7 32 75 15 20.0 -1.4 >sigma
1 145 GLN 7 46 48 21 43.8 0.3 .
1 146 ASP 4 28 21 13 61.9 1.5 >sigma
1 147 LYS 7 24 44 8 18.2 -1.5 >sigma
1 148 ILE 6 77 66 32 48.5 0.6 .
1 149 ASP 4 38 35 16 45.7 0.4 .
1 150 GLU 5 29 36 11 30.6 -0.6 .
1 151 GLU 5 25 27 9 33.3 -0.4 .
1 152 GLY 3 14 17 6 35.3 -0.3 .
1 153 ALA 3 11 8 5 62.5 1.5 >sigma
1 154 LYS 7 21 33 10 30.3 -0.7 .
1 155 LYS 7 6 5 3 60.0 1.4 >sigma
stop_
save_