Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432770 | 2jt8 RC | 15400 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jt8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 161
_NOE_completeness_stats.Total_atom_count 2495
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 859
_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 33.5
_NOE_completeness_stats.Constraint_unexpanded_count 1305
_NOE_completeness_stats.Constraint_count 1305
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1567
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 429
_NOE_completeness_stats.Constraint_surplus_count 26
_NOE_completeness_stats.Constraint_observed_count 850
_NOE_completeness_stats.Constraint_expected_count 1544
_NOE_completeness_stats.Constraint_matched_count 517
_NOE_completeness_stats.Constraint_unmatched_count 333
_NOE_completeness_stats.Constraint_exp_nonobs_count 1027
_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 450 726 299 41.2 0.8 .
medium-range 301 479 154 32.2 0.1 .
long-range 99 339 64 18.9 -0.9 .
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 7 4 0 0 3 0 1 0 0 0 . 0 57.1 57.1
shell 2.00 2.50 113 65 0 5 29 20 9 1 0 1 . 0 57.5 57.5
shell 2.50 3.00 295 160 0 2 46 76 27 9 0 0 . 0 54.2 55.2
shell 3.00 3.50 437 125 0 0 12 36 52 19 5 1 . 0 28.6 41.5
shell 3.50 4.00 692 163 0 0 1 26 82 44 10 0 . 0 23.6 33.5
shell 4.00 4.50 1074 175 0 0 0 1 27 99 36 12 . 0 16.3 26.4
shell 4.50 5.00 1629 101 0 0 0 0 5 29 43 16 . 8 6.2 18.7
shell 5.00 5.50 2066 50 0 0 0 0 1 5 17 20 . 7 2.4 13.4
shell 5.50 6.00 2353 6 0 0 0 0 0 0 1 3 . 2 0.3 9.8
shell 6.00 6.50 2494 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 6.50 7.00 2690 1 0 0 0 0 0 0 0 1 . 0 0.0 6.1
shell 7.00 7.50 2916 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 7.50 8.00 3031 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.00 8.50 3272 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.50 9.00 3356 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
sums . . 26425 850 0 7 91 159 204 206 112 54 . 17 . .
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 -2.2 >sigma
1 2 ASP 4 0 9 0 0.0 -2.2 >sigma
1 3 ASP 4 13 10 3 30.0 -0.3 .
1 4 ILE 6 19 19 8 42.1 0.4 .
1 5 TYR 6 23 33 12 36.4 0.0 .
1 6 LYS 7 9 15 4 26.7 -0.5 .
1 7 ALA 3 12 15 5 33.3 -0.1 .
1 8 ALA 3 17 23 10 43.5 0.5 .
1 9 VAL 5 12 24 7 29.2 -0.4 .
1 10 GLU 5 8 15 4 26.7 -0.5 .
1 11 GLN 7 11 11 5 45.5 0.6 .
1 12 LEU 7 11 20 5 25.0 -0.6 .
1 13 THR 4 14 19 9 47.4 0.7 .
1 14 GLU 5 7 13 6 46.2 0.6 .
1 15 GLU 5 10 18 9 50.0 0.9 .
1 16 GLN 7 12 24 6 25.0 -0.6 .
1 17 LYS 7 10 30 6 20.0 -0.9 .
1 18 ASN 6 13 17 7 41.2 0.3 .
1 19 GLU 5 10 17 7 41.2 0.3 .
1 20 PHE 7 22 30 14 46.7 0.7 .
1 21 LYS 7 17 24 11 45.8 0.6 .
1 22 ALA 3 9 16 6 37.5 0.1 .
1 23 ALA 3 18 18 13 72.2 2.2 >sigma
1 24 PHE 7 13 28 7 25.0 -0.6 .
1 25 ASP 4 14 15 7 46.7 0.7 .
1 26 ILE 6 12 22 8 36.4 0.0 .
1 27 PHE 7 6 21 4 19.0 -1.0 >sigma
1 28 VAL 5 13 33 6 18.2 -1.1 >sigma
1 29 LEU 7 7 16 3 18.8 -1.0 >sigma
1 30 GLY 3 4 11 2 18.2 -1.1 >sigma
1 31 ALA 3 19 19 11 57.9 1.3 >sigma
1 32 GLU 5 8 10 5 50.0 0.9 .
1 33 ASP 4 7 15 6 40.0 0.3 .
1 34 GLY 3 7 15 6 40.0 0.3 .
1 35 SER 4 11 12 4 33.3 -0.1 .
1 36 ILE 6 10 23 3 13.0 -1.4 >sigma
1 37 SER 4 0 8 0 0.0 -2.2 >sigma
1 38 THR 4 1 8 0 0.0 -2.2 >sigma
1 39 LYS 7 3 8 2 25.0 -0.6 .
1 40 GLU 5 10 17 3 17.6 -1.1 >sigma
1 41 LEU 7 11 18 4 22.2 -0.8 .
1 42 GLY 3 13 20 5 25.0 -0.6 .
1 43 LYS 7 13 19 3 15.8 -1.2 >sigma
1 44 VAL 5 15 19 9 47.4 0.7 .
1 45 MET 6 11 25 9 36.0 0.0 .
1 46 ARG 7 10 15 4 26.7 -0.5 .
1 47 MET 6 11 22 8 36.4 0.0 .
1 48 LEU 7 9 16 7 43.8 0.5 .
1 49 GLY 3 5 9 3 33.3 -0.1 .
1 50 GLN 7 4 11 3 27.3 -0.5 .
1 51 ASN 6 3 10 1 10.0 -1.6 >sigma
1 52 PRO 5 4 11 1 9.1 -1.6 >sigma
1 53 THR 4 10 17 6 35.3 -0.0 .
1 54 PRO 5 12 35 11 31.4 -0.3 .
1 55 GLU 5 5 16 3 18.8 -1.0 >sigma
1 56 GLU 5 11 17 5 29.4 -0.4 .
1 57 LEU 7 17 28 7 25.0 -0.6 .
1 58 GLN 7 13 19 6 31.6 -0.2 .
1 59 GLU 5 7 16 3 18.8 -1.0 >sigma
1 60 MET 6 5 19 3 15.8 -1.2 >sigma
1 61 ILE 6 13 30 6 20.0 -0.9 .
1 62 ASP 4 7 17 4 23.5 -0.7 .
1 63 GLU 5 5 10 4 40.0 0.3 .
1 64 VAL 5 2 15 2 13.3 -1.3 >sigma
1 65 ASP 4 4 14 3 21.4 -0.9 .
1 66 GLU 5 7 7 3 42.9 0.4 .
1 67 ASP 4 7 7 3 42.9 0.4 .
1 68 GLY 3 5 10 2 20.0 -0.9 .
1 69 SER 4 5 10 2 20.0 -0.9 .
1 70 GLY 3 8 10 3 30.0 -0.3 .
1 71 THR 4 7 8 3 37.5 0.1 .
1 72 VAL 5 12 21 7 33.3 -0.1 .
1 73 ASP 4 10 17 9 52.9 1.0 >sigma
1 74 PHE 7 4 11 3 27.3 -0.5 .
1 75 ASP 4 4 12 3 25.0 -0.6 .
1 76 GLU 5 14 29 11 37.9 0.1 .
1 77 PHE 7 9 24 6 25.0 -0.6 .
1 78 LEU 7 8 29 7 24.1 -0.7 .
1 79 VAL 5 9 28 7 25.0 -0.6 .
1 80 MET 6 10 22 7 31.8 -0.2 .
1 81 MET 6 5 14 4 28.6 -0.4 .
1 82 VAL 5 11 29 8 27.6 -0.5 .
1 83 ARG 7 13 21 9 42.9 0.4 .
1 84 SER 4 8 11 5 45.5 0.6 .
1 85 MET 6 5 7 4 57.1 1.3 >sigma
1 86 LYS 7 10 9 8 88.9 3.2 >sigma
1 87 ASP 4 6 8 5 62.5 1.6 >sigma
1 88 ASP 4 2 6 2 33.3 -0.1 .
1 89 SER 4 4 7 3 42.9 0.4 .
1 90 LYS 7 6 9 5 55.6 1.2 >sigma
1 91 GLY 3 7 8 4 50.0 0.9 .
1 92 LYS 7 7 8 4 50.0 0.9 .
1 93 SER 4 8 12 7 58.3 1.4 >sigma
1 94 GLU 5 9 12 6 50.0 0.9 .
1 95 GLU 5 6 14 6 42.9 0.4 .
1 96 GLU 5 11 14 7 50.0 0.9 .
1 97 LEU 7 14 28 8 28.6 -0.4 .
1 98 SER 4 12 17 7 41.2 0.3 .
1 99 ASP 4 12 13 7 53.8 1.1 >sigma
1 100 LEU 7 11 28 6 21.4 -0.9 .
1 101 PHE 7 18 38 12 31.6 -0.2 .
1 102 ARG 7 12 14 6 42.9 0.4 .
1 103 MET 6 4 18 2 11.1 -1.5 >sigma
1 104 PHE 7 12 46 8 17.4 -1.1 >sigma
1 105 ASP 4 13 19 7 36.8 0.1 .
1 106 LYS 7 13 26 7 26.9 -0.5 .
1 107 ASN 6 11 16 6 37.5 0.1 .
1 108 ALA 3 13 10 7 70.0 2.1 >sigma
1 109 ASP 4 9 12 5 41.7 0.4 .
1 110 GLY 3 9 7 3 42.9 0.4 .
1 111 TYR 6 24 34 14 41.2 0.3 .
1 112 ILE 6 38 60 28 46.7 0.7 .
1 113 ASP 4 14 26 11 42.3 0.4 .
1 114 LEU 7 9 45 8 17.8 -1.1 >sigma
1 115 ASP 4 16 22 9 40.9 0.3 .
1 116 GLU 5 26 44 17 38.6 0.2 .
1 117 LEU 7 19 59 9 15.3 -1.2 >sigma
1 118 LYS 7 20 63 13 20.6 -0.9 .
1 119 ILE 6 28 33 16 48.5 0.8 .
1 120 MET 6 11 24 8 33.3 -0.1 .
1 121 LEU 7 9 40 5 12.5 -1.4 >sigma
1 122 GLN 7 11 22 6 27.3 -0.5 .
1 123 ALA 3 15 13 8 61.5 1.6 >sigma
1 124 THR 4 10 14 8 57.1 1.3 >sigma
1 125 GLY 3 3 7 2 28.6 -0.4 .
1 126 GLU 5 6 13 4 30.8 -0.3 .
1 127 THR 4 11 11 5 45.5 0.6 .
1 128 ILE 6 13 22 8 36.4 0.0 .
1 129 THR 4 11 14 9 64.3 1.7 >sigma
1 130 GLU 5 5 11 4 36.4 0.0 .
1 131 ASP 4 10 13 5 38.5 0.2 .
1 132 ASP 4 17 20 13 65.0 1.8 >sigma
1 133 ILE 6 20 64 12 18.8 -1.0 >sigma
1 134 GLU 5 9 19 7 36.8 0.1 .
1 135 GLU 5 6 14 4 28.6 -0.4 .
1 136 LEU 7 12 34 9 26.5 -0.6 .
1 137 MET 6 21 43 13 30.2 -0.3 .
1 138 LYS 7 2 16 1 6.3 -1.8 >sigma
1 139 ASP 4 3 12 2 16.7 -1.1 >sigma
1 140 GLY 3 10 20 6 30.0 -0.3 .
1 141 ASP 4 7 17 4 23.5 -0.7 .
1 142 LYS 7 9 11 4 36.4 0.0 .
1 143 ASN 6 14 12 7 58.3 1.4 >sigma
1 144 ASN 6 9 10 6 60.0 1.5 >sigma
1 145 ASP 4 9 12 5 41.7 0.4 .
1 146 GLY 3 6 10 4 40.0 0.3 .
1 147 ARG 7 18 31 12 38.7 0.2 .
1 148 ILE 6 30 61 26 42.6 0.4 .
1 149 ASP 4 16 15 11 73.3 2.3 >sigma
1 150 TYR 6 14 23 11 47.8 0.7 .
1 151 ASP 4 14 13 9 69.2 2.0 >sigma
1 152 GLU 5 15 29 11 37.9 0.1 .
1 154 LEU 7 20 28 12 42.9 0.4 .
1 155 GLU 5 12 17 6 35.3 -0.0 .
1 156 PHE 7 21 43 12 27.9 -0.5 .
1 157 MET 6 11 12 5 41.7 0.4 .
1 158 LYS 7 7 12 3 25.0 -0.6 .
1 159 GLY 3 5 9 4 44.4 0.5 .
1 160 VAL 5 7 8 6 75.0 2.4 >sigma
1 161 GLU 5 5 4 4 100.0 3.9 >sigma
stop_
save_