Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484058 | 2f65 RC | 4300 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2f65
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2539
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 893
_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 36.7
_NOE_completeness_stats.Constraint_unexpanded_count 2732
_NOE_completeness_stats.Constraint_count 3538
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2556
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 116
_NOE_completeness_stats.Constraint_intraresidue_count 21
_NOE_completeness_stats.Constraint_surplus_count 565
_NOE_completeness_stats.Constraint_observed_count 2836
_NOE_completeness_stats.Constraint_expected_count 2346
_NOE_completeness_stats.Constraint_matched_count 860
_NOE_completeness_stats.Constraint_unmatched_count 1976
_NOE_completeness_stats.Constraint_exp_nonobs_count 1486
_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 814 702 408 58.1 0.9 .
medium-range 799 475 178 37.5 -0.1 .
long-range 1223 1169 274 23.4 -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 35 20 0 0 0 0 0 0 0 0 . 20 57.1 57.1
shell 2.00 2.50 203 112 0 0 0 0 0 0 0 0 . 112 55.2 55.5
shell 2.50 3.00 359 165 0 0 0 0 0 0 0 0 . 165 46.0 49.7
shell 3.00 3.50 681 243 0 0 0 0 0 0 0 0 . 243 35.7 42.3
shell 3.50 4.00 1068 320 0 0 0 0 0 0 0 0 . 320 30.0 36.7
shell 4.00 4.50 1723 423 0 0 0 0 0 0 0 0 . 423 24.6 31.5
shell 4.50 5.00 2370 373 0 0 0 0 0 0 0 0 . 373 15.7 25.7
shell 5.00 5.50 3045 389 0 0 0 0 0 0 0 0 . 389 12.8 21.6
shell 5.50 6.00 3455 286 0 0 0 0 0 0 0 0 . 286 8.3 18.0
shell 6.00 6.50 3794 191 0 0 0 0 0 0 0 0 . 191 5.0 15.1
shell 6.50 7.00 4141 113 0 0 0 0 0 0 0 0 . 113 2.7 12.6
shell 7.00 7.50 4535 68 0 0 0 0 0 0 0 0 . 68 1.5 10.6
shell 7.50 8.00 5238 51 0 0 0 0 0 0 0 0 . 51 1.0 9.0
shell 8.00 8.50 5720 22 0 0 0 0 0 0 0 0 . 22 0.4 7.6
shell 8.50 9.00 5981 17 0 0 0 0 0 0 0 0 . 17 0.3 6.6
sums . . 42348 2793 0 0 0 0 0 0 0 0 . 2,793 . .
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 THR 4 21 15 7 46.7 0.4 .
1 2 VAL 5 37 20 9 45.0 0.3 .
1 3 ALA 3 36 34 14 41.2 0.1 .
1 4 TYR 6 66 46 19 41.3 0.1 .
1 5 ILE 6 66 71 14 19.7 -1.1 >sigma
1 6 ALA 3 42 18 9 50.0 0.6 .
1 7 ILE 6 46 42 10 23.8 -0.9 .
1 8 GLY 3 25 15 7 46.7 0.4 .
1 9 SER 4 23 25 5 20.0 -1.1 >sigma
1 10 ASN 6 15 16 2 12.5 -1.5 >sigma
1 11 LEU 7 23 23 6 26.1 -0.8 .
1 12 ALA 3 6 12 3 25.0 -0.8 .
1 13 SER 4 0 7 0 0.0 -2.2 >sigma
1 14 PRO 5 13 35 4 11.4 -1.6 >sigma
1 15 LEU 7 21 19 5 26.3 -0.8 .
1 16 GLU 5 17 15 4 26.7 -0.7 .
1 17 GLN 7 39 30 5 16.7 -1.3 >sigma
1 18 VAL 5 56 51 19 37.3 -0.1 .
1 19 ASN 6 40 23 15 65.2 1.4 >sigma
1 20 ALA 3 51 32 13 40.6 0.0 .
1 21 ALA 3 50 41 16 39.0 -0.0 .
1 22 LEU 7 45 36 14 38.9 -0.1 .
1 23 LYS 7 36 24 15 62.5 1.3 >sigma
1 24 ALA 3 48 29 18 62.1 1.3 >sigma
1 25 LEU 7 66 69 18 26.1 -0.8 .
1 26 GLY 3 33 18 12 66.7 1.5 >sigma
1 27 ASP 4 30 8 7 87.5 2.7 >sigma
1 28 ILE 6 62 54 19 35.2 -0.3 .
1 29 PRO 5 33 25 10 40.0 0.0 .
1 30 GLU 5 36 23 13 56.5 0.9 .
1 31 SER 4 45 33 13 39.4 -0.0 .
1 32 HIS 6 37 11 8 72.7 1.9 >sigma
1 33 ILE 6 62 46 16 34.8 -0.3 .
1 34 LEU 7 47 27 11 40.7 0.1 .
1 35 THR 4 49 25 15 60.0 1.1 >sigma
1 36 VAL 5 41 36 13 36.1 -0.2 .
1 37 SER 4 27 16 8 50.0 0.6 .
1 38 SER 4 28 24 5 20.8 -1.1 >sigma
1 39 PHE 7 33 27 10 37.0 -0.2 .
1 40 TYR 6 32 40 13 32.5 -0.4 .
1 41 ARG 7 29 20 11 55.0 0.9 .
1 42 THR 4 22 23 9 39.1 -0.0 .
1 43 PRO 5 15 18 7 38.9 -0.1 .
1 44 PRO 5 32 36 11 30.6 -0.5 .
1 45 LEU 7 10 13 2 15.4 -1.4 >sigma
1 46 GLY 3 17 7 5 71.4 1.8 >sigma
1 47 PRO 5 14 16 7 43.8 0.2 .
1 48 GLN 7 26 34 9 26.5 -0.8 .
1 49 ASP 4 9 13 6 46.2 0.4 .
1 50 GLN 7 24 21 9 42.9 0.2 .
1 51 PRO 5 13 16 5 31.3 -0.5 .
1 52 ASP 4 15 10 9 90.0 2.8 >sigma
1 53 TYR 6 17 18 6 33.3 -0.4 .
1 54 LEU 7 29 36 9 25.0 -0.8 .
1 55 ASN 6 29 18 8 44.4 0.3 .
1 56 ALA 3 43 28 16 57.1 1.0 .
1 57 ALA 3 43 30 14 46.7 0.4 .
1 58 VAL 5 67 55 17 30.9 -0.5 .
1 59 ALA 3 56 33 17 51.5 0.7 .
1 60 LEU 7 63 82 23 28.0 -0.7 .
1 61 GLU 5 35 26 12 46.2 0.4 .
1 62 THR 4 65 38 16 42.1 0.1 .
1 63 SER 4 30 18 12 66.7 1.5 >sigma
1 64 LEU 7 85 59 27 45.8 0.3 .
1 65 ALA 3 26 21 9 42.9 0.2 .
1 66 PRO 5 60 60 17 28.3 -0.6 .
1 67 GLU 5 53 31 16 51.6 0.7 .
1 68 GLU 5 58 29 17 58.6 1.1 >sigma
1 69 LEU 7 89 72 25 34.7 -0.3 .
1 70 LEU 7 75 31 15 48.4 0.5 .
1 71 ASN 6 50 13 8 61.5 1.2 >sigma
1 72 HIS 6 52 29 13 44.8 0.3 .
1 73 THR 4 53 46 13 28.3 -0.7 .
1 74 GLN 7 34 23 8 34.8 -0.3 .
1 75 ARG 7 33 28 14 50.0 0.6 .
1 76 ILE 6 62 53 23 43.4 0.2 .
1 77 GLU 5 46 44 12 27.3 -0.7 .
1 78 LEU 7 22 18 10 55.6 0.9 .
1 79 GLN 7 28 13 8 61.5 1.2 >sigma
1 80 GLN 7 16 26 3 11.5 -1.6 >sigma
1 81 GLY 3 22 14 5 35.7 -0.2 .
1 82 ARG 7 0 10 0 0.0 -2.2 >sigma
1 83 VAL 5 7 10 3 30.0 -0.6 .
1 84 ARG 7 13 11 5 45.5 0.3 .
1 85 LYS 7 6 11 2 18.2 -1.2 >sigma
1 86 ALA 3 3 8 1 12.5 -1.5 >sigma
1 87 GLU 5 11 10 2 20.0 -1.1 >sigma
1 88 ARG 7 2 10 1 10.0 -1.7 >sigma
1 89 TRP 10 0 9 0 0.0 -2.2 >sigma
1 90 GLY 3 0 7 0 0.0 -2.2 >sigma
1 91 PRO 5 16 15 4 26.7 -0.7 .
1 92 ARG 7 4 8 2 25.0 -0.8 .
1 93 THR 4 10 8 0 0.0 -2.2 >sigma
1 94 LEU 7 40 55 8 14.5 -1.4 >sigma
1 95 ASP 4 16 10 5 50.0 0.6 .
1 96 LEU 7 49 36 7 19.4 -1.1 >sigma
1 97 ASP 4 28 12 9 75.0 2.0 >sigma
1 98 ILE 6 49 58 15 25.9 -0.8 .
1 99 MET 6 36 34 10 29.4 -0.6 .
1 100 LEU 7 59 55 18 32.7 -0.4 .
1 101 PHE 7 42 61 22 36.1 -0.2 .
1 102 GLY 3 34 19 13 68.4 1.6 >sigma
1 103 ASN 6 34 19 7 36.8 -0.2 .
1 104 GLU 5 42 18 12 66.7 1.5 >sigma
1 105 VAL 5 32 19 10 52.6 0.7 .
1 106 ILE 6 64 39 15 38.5 -0.1 .
1 107 ASN 6 46 23 10 43.5 0.2 .
1 108 THR 4 31 18 11 61.1 1.2 >sigma
1 109 GLU 5 16 10 8 80.0 2.3 >sigma
1 110 ARG 7 33 22 12 54.5 0.8 .
1 111 LEU 7 64 59 21 35.6 -0.2 .
1 112 THR 4 38 21 8 38.1 -0.1 .
1 113 VAL 5 63 59 17 28.8 -0.6 .
1 114 PRO 5 29 34 12 35.3 -0.3 .
1 115 HIS 6 24 25 9 36.0 -0.2 .
1 116 TYR 6 15 7 4 57.1 1.0 .
1 117 ASP 4 16 17 7 41.2 0.1 .
1 118 MET 6 38 42 14 33.3 -0.4 .
1 119 LYS 7 40 47 19 40.4 0.0 .
1 120 ASN 6 26 15 8 53.3 0.8 .
1 121 ARG 7 37 38 13 34.2 -0.3 .
1 122 GLY 3 24 32 13 40.6 0.0 .
1 123 PHE 7 31 41 9 22.0 -1.0 >sigma
1 124 MET 6 33 42 12 28.6 -0.6 .
1 125 LEU 7 80 93 28 30.1 -0.5 .
1 126 TRP 10 41 53 10 18.9 -1.2 >sigma
1 127 PRO 5 33 50 17 34.0 -0.3 .
1 128 LEU 7 69 71 24 33.8 -0.3 .
1 129 PHE 7 50 60 10 16.7 -1.3 >sigma
1 130 GLU 5 24 23 8 34.8 -0.3 .
1 131 ILE 6 48 51 19 37.3 -0.1 .
1 132 ALA 3 45 26 14 53.8 0.8 .
1 133 PRO 5 28 21 7 33.3 -0.4 .
1 134 GLU 5 21 12 6 50.0 0.6 .
1 135 LEU 7 54 35 14 40.0 0.0 .
1 136 VAL 5 39 23 11 47.8 0.5 .
1 137 PHE 7 35 14 9 64.3 1.4 >sigma
1 138 PRO 5 36 36 13 36.1 -0.2 .
1 139 ASP 4 25 12 7 58.3 1.0 >sigma
1 140 GLY 3 26 10 8 80.0 2.3 >sigma
1 141 GLU 5 41 21 13 61.9 1.3 >sigma
1 142 MET 6 51 44 9 20.5 -1.1 >sigma
1 143 LEU 7 57 74 11 14.9 -1.4 >sigma
1 144 ARG 7 62 70 21 30.0 -0.6 .
1 145 GLN 7 69 40 18 45.0 0.3 .
1 146 ILE 6 85 50 24 48.0 0.5 .
1 147 LEU 7 75 80 27 33.8 -0.3 .
1 148 HIS 6 50 28 15 53.6 0.8 .
1 149 THR 4 32 15 12 80.0 2.3 >sigma
1 150 ARG 7 34 29 12 41.4 0.1 .
1 151 ALA 3 29 24 9 37.5 -0.1 .
1 152 PHE 7 25 27 12 44.4 0.3 .
1 153 ASP 4 20 12 7 58.3 1.0 >sigma
1 154 LYS 7 24 19 8 42.1 0.1 .
1 155 LEU 7 37 41 11 26.8 -0.7 .
1 156 ASN 6 23 9 6 66.7 1.5 >sigma
1 157 LYS 7 29 18 7 38.9 -0.1 .
1 158 TRP 10 24 17 8 47.1 0.4 .
stop_
save_