Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444844 | 2kig RC | 16273 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kig
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 161
_NOE_completeness_stats.Total_atom_count 2489
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 870
_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 47.2
_NOE_completeness_stats.Constraint_unexpanded_count 2238
_NOE_completeness_stats.Constraint_count 2238
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1794
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 12
_NOE_completeness_stats.Constraint_intraresidue_count 205
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 2021
_NOE_completeness_stats.Constraint_expected_count 1794
_NOE_completeness_stats.Constraint_matched_count 846
_NOE_completeness_stats.Constraint_unmatched_count 1175
_NOE_completeness_stats.Constraint_exp_nonobs_count 948
_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 616 669 314 46.9 -0.3 .
medium-range 449 305 157 51.5 1.0 >sigma
long-range 956 820 375 45.7 -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 5 5 0 0 1 0 2 1 0 0 . 1 100.0 100.0
shell 2.00 2.50 168 91 0 2 7 9 24 23 10 16 . 0 54.2 55.5
shell 2.50 3.00 322 189 0 0 9 22 46 56 37 16 . 3 58.7 57.6
shell 3.00 3.50 521 262 0 0 0 14 49 87 61 43 . 8 50.3 53.8
shell 3.50 4.00 778 299 0 0 0 5 34 85 87 75 . 13 38.4 47.2
shell 4.00 4.50 1429 433 0 0 0 1 26 106 137 121 . 42 30.3 39.7
shell 4.50 5.00 1843 320 0 0 0 0 3 20 100 143 . 54 17.4 31.6
shell 5.00 5.50 2359 244 0 0 0 0 0 7 48 146 . 43 10.3 24.8
shell 5.50 6.00 2675 121 0 0 0 0 0 0 12 56 . 53 4.5 19.4
shell 6.00 6.50 2984 46 0 0 0 0 0 0 2 7 . 37 1.5 15.4
shell 6.50 7.00 3249 9 0 0 0 0 0 0 0 0 . 9 0.3 12.4
shell 7.00 7.50 3447 2 0 0 0 0 0 0 0 0 . 2 0.1 10.2
shell 7.50 8.00 3731 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 8.00 8.50 4270 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 8.50 9.00 4436 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
sums . . 32217 2021 0 2 17 51 184 385 494 623 . 265 . .
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 GLY 3 1 2 0 0.0 -3.3 >sigma
1 2 PRO 5 1 6 1 16.7 -2.1 >sigma
1 3 LEU 7 5 8 2 25.0 -1.5 >sigma
1 4 GLY 3 3 7 1 14.3 -2.3 >sigma
1 5 SER 4 2 7 2 28.6 -1.3 >sigma
1 6 MET 6 4 8 4 50.0 0.2 .
1 7 ASP 4 11 8 3 37.5 -0.6 .
1 8 GLN 7 37 30 15 50.0 0.2 .
1 9 SER 4 29 16 9 56.3 0.7 .
1 10 VAL 5 20 15 7 46.7 0.0 .
1 11 ALA 3 36 28 18 64.3 1.3 >sigma
1 12 ILE 6 73 47 34 72.3 1.8 >sigma
1 13 GLN 7 37 30 16 53.3 0.5 .
1 14 GLU 5 27 16 8 50.0 0.2 .
1 15 THR 4 34 23 12 52.2 0.4 .
1 16 LEU 7 44 43 23 53.5 0.5 .
1 17 VAL 5 20 19 10 52.6 0.4 .
1 18 GLU 5 10 11 7 63.6 1.2 >sigma
1 19 GLY 3 10 7 4 57.1 0.7 .
1 20 GLU 5 24 26 11 42.3 -0.3 .
1 21 TYR 6 32 20 14 70.0 1.7 >sigma
1 22 CYS 4 19 18 8 44.4 -0.2 .
1 23 VAL 5 39 36 17 47.2 0.0 .
1 24 ILE 6 60 51 33 64.7 1.3 >sigma
1 25 ALA 3 42 29 19 65.5 1.3 >sigma
1 26 VAL 5 55 38 17 44.7 -0.1 .
1 27 GLN 7 33 27 9 33.3 -0.9 .
1 28 GLY 3 27 19 9 47.4 0.1 .
1 29 VAL 5 30 28 14 50.0 0.2 .
1 30 LEU 7 59 43 16 37.2 -0.7 .
1 31 CYS 4 13 13 3 23.1 -1.7 >sigma
1 32 LYS 7 32 20 11 55.0 0.6 .
1 33 GLY 3 3 5 0 0.0 -3.3 >sigma
1 34 ASP 4 2 4 1 25.0 -1.5 >sigma
1 35 SER 4 17 6 4 66.7 1.4 >sigma
1 36 ARG 7 15 14 5 35.7 -0.8 .
1 37 GLN 7 35 30 14 46.7 0.0 .
1 38 SER 4 12 16 4 25.0 -1.5 >sigma
1 39 ARG 7 27 33 7 21.2 -1.8 >sigma
1 40 LEU 7 59 55 26 47.3 0.0 .
1 41 LEU 7 57 36 15 41.7 -0.4 .
1 42 GLY 3 27 21 7 33.3 -0.9 .
1 43 LEU 7 58 62 32 51.6 0.4 .
1 44 VAL 5 49 31 13 41.9 -0.3 .
1 45 ARG 7 22 25 9 36.0 -0.8 .
1 46 TYR 6 26 27 9 33.3 -0.9 .
1 47 ARG 7 13 15 5 33.3 -0.9 .
1 48 LEU 7 32 32 14 43.8 -0.2 .
1 49 GLU 5 14 10 6 60.0 1.0 .
1 50 ASN 6 17 18 10 55.6 0.6 .
1 51 ASP 4 11 9 6 66.7 1.4 >sigma
1 52 ALA 3 16 16 9 56.3 0.7 .
1 53 GLN 7 24 21 10 47.6 0.1 .
1 54 GLU 5 16 19 7 36.8 -0.7 .
1 55 HIS 6 39 35 15 42.9 -0.3 .
1 56 ALA 3 28 26 14 53.8 0.5 .
1 57 LEU 7 36 38 13 34.2 -0.9 .
1 58 PHE 7 59 50 30 60.0 1.0 .
1 59 LEU 7 38 35 15 42.9 -0.3 .
1 60 TYR 6 76 54 33 61.1 1.0 >sigma
1 61 THR 4 26 22 9 40.9 -0.4 .
1 62 HIS 6 28 37 12 32.4 -1.0 >sigma
1 63 ARG 7 19 20 8 40.0 -0.5 .
1 64 ARG 7 7 14 4 28.6 -1.3 >sigma
1 65 MET 6 15 17 8 47.1 0.0 .
1 66 ALA 3 32 27 16 59.3 0.9 .
1 67 ILE 6 16 15 9 60.0 1.0 .
1 68 THR 4 21 14 10 71.4 1.8 >sigma
1 69 GLY 3 17 18 9 50.0 0.2 .
1 70 ASP 4 10 12 6 50.0 0.2 .
1 71 ASP 4 21 12 8 66.7 1.4 >sigma
1 72 VAL 5 44 39 16 41.0 -0.4 .
1 73 SER 4 20 15 6 40.0 -0.5 .
1 74 LEU 7 57 40 21 52.5 0.4 .
1 75 ASP 4 21 22 8 36.4 -0.7 .
1 76 GLN 7 34 25 13 52.0 0.4 .
1 77 ILE 6 54 44 24 54.5 0.6 .
1 78 VAL 5 35 37 12 32.4 -1.0 >sigma
1 79 PRO 5 14 26 8 30.8 -1.1 >sigma
1 80 LEU 7 42 42 12 28.6 -1.3 >sigma
1 81 SER 4 15 15 5 33.3 -0.9 .
1 82 LYS 7 12 12 6 50.0 0.2 .
1 83 ASP 4 16 16 8 50.0 0.2 .
1 84 PHE 7 41 42 17 40.5 -0.4 .
1 85 MET 6 31 19 8 42.1 -0.3 .
1 86 LEU 7 19 23 8 34.8 -0.8 .
1 87 GLU 5 15 24 9 37.5 -0.6 .
1 88 GLU 5 7 10 4 40.0 -0.5 .
1 89 VAL 5 23 23 15 65.2 1.3 >sigma
1 90 SER 4 6 7 3 42.9 -0.3 .
1 91 PRO 5 6 10 4 40.0 -0.5 .
1 92 ASP 4 5 7 4 57.1 0.7 .
1 93 GLY 3 8 6 3 50.0 0.2 .
1 94 GLU 5 10 10 5 50.0 0.2 .
1 95 LEU 7 20 11 6 54.5 0.6 .
1 96 TYR 6 31 17 12 70.6 1.7 >sigma
1 97 ILE 6 10 13 7 53.8 0.5 .
1 98 LEU 7 37 35 18 51.4 0.3 .
1 99 GLY 3 14 9 3 33.3 -0.9 .
1 100 SER 4 7 10 2 20.0 -1.9 >sigma
1 101 ASP 4 17 16 9 56.3 0.7 .
1 102 VAL 5 34 47 19 40.4 -0.4 .
1 103 THR 4 30 24 14 58.3 0.8 .
1 104 VAL 5 32 31 9 29.0 -1.2 >sigma
1 105 GLN 7 30 42 17 40.5 -0.4 .
1 106 LEU 7 41 29 12 41.4 -0.4 .
1 107 ASN 6 45 28 15 53.6 0.5 .
1 108 THR 4 32 27 13 48.1 0.1 .
1 109 ALA 3 21 16 9 56.3 0.7 .
1 110 GLU 5 18 17 10 58.8 0.9 .
1 111 LEU 7 30 33 13 39.4 -0.5 .
1 112 LYS 7 31 21 11 52.4 0.4 .
1 113 LEU 7 35 33 14 42.4 -0.3 .
1 114 VAL 5 26 28 9 32.1 -1.0 >sigma
1 115 PHE 7 79 58 30 51.7 0.4 .
1 116 GLN 7 48 29 19 65.5 1.3 >sigma
1 117 LEU 7 51 45 15 33.3 -0.9 .
1 118 PRO 5 17 15 6 40.0 -0.5 .
1 119 PHE 7 27 28 13 46.4 -0.0 .
1 120 GLY 3 16 11 5 45.5 -0.1 .
1 121 SER 4 0 6 0 0.0 -3.3 >sigma
1 122 HIS 6 13 14 5 35.7 -0.8 .
1 123 THR 4 42 33 17 51.5 0.3 .
1 124 ARG 7 32 24 15 62.5 1.1 >sigma
1 125 THR 4 35 23 16 69.6 1.6 >sigma
1 126 PHE 7 58 58 31 53.4 0.5 .
1 127 LEU 7 36 37 14 37.8 -0.6 .
1 128 GLN 7 35 24 14 58.3 0.8 .
1 129 GLU 5 23 26 14 53.8 0.5 .
1 130 VAL 5 40 40 22 55.0 0.6 .
1 131 ALA 3 29 23 13 56.5 0.7 .
1 132 ARG 7 17 14 8 57.1 0.7 .
1 133 ALA 3 34 26 12 46.2 -0.0 .
1 134 CYS 4 11 15 5 33.3 -0.9 .
1 135 PRO 5 19 28 6 21.4 -1.8 >sigma
1 136 GLY 3 17 16 9 56.3 0.7 .
1 137 PHE 7 14 6 3 50.0 0.2 .
1 138 ASP 4 15 10 6 60.0 1.0 .
1 139 PRO 5 5 9 4 44.4 -0.2 .
1 140 GLU 5 10 10 6 60.0 1.0 .
1 141 THR 4 15 12 7 58.3 0.8 .
1 142 ARG 7 9 9 5 55.6 0.6 .
1 143 ASP 4 9 9 5 55.6 0.6 .
1 144 PRO 5 12 16 6 37.5 -0.6 .
1 145 GLU 5 9 16 6 37.5 -0.6 .
1 146 PHE 7 21 31 11 35.5 -0.8 .
1 147 GLU 5 11 14 6 42.9 -0.3 .
1 148 TRP 10 49 50 26 52.0 0.4 .
1 149 LEU 7 43 40 19 47.5 0.1 .
1 150 SER 4 16 9 4 44.4 -0.2 .
1 151 ARG 7 21 15 9 60.0 1.0 .
1 152 HIS 6 27 19 9 47.4 0.1 .
1 153 THR 4 16 7 5 71.4 1.8 >sigma
1 154 CYS 4 18 13 8 61.5 1.1 >sigma
1 155 ALA 3 19 9 6 66.7 1.4 >sigma
1 156 GLU 5 5 5 3 60.0 1.0 .
1 157 PRO 5 8 6 2 33.3 -0.9 .
1 158 ASP 4 6 7 3 42.9 -0.3 .
1 159 ALA 3 8 9 6 66.7 1.4 >sigma
1 160 GLU 5 7 9 5 55.6 0.6 .
1 161 SER 4 5 4 3 75.0 2.0 >sigma
stop_
save_