Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
523413 | 2li5 RC | 17879 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2li5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 19
_NOE_completeness_stats.Residue_count 151
_NOE_completeness_stats.Total_atom_count 2468
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 840
_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 50.2
_NOE_completeness_stats.Constraint_unexpanded_count 3128
_NOE_completeness_stats.Constraint_count 3128
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2771
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 16
_NOE_completeness_stats.Constraint_intraresidue_count 785
_NOE_completeness_stats.Constraint_surplus_count 303
_NOE_completeness_stats.Constraint_observed_count 2024
_NOE_completeness_stats.Constraint_expected_count 2500
_NOE_completeness_stats.Constraint_matched_count 1256
_NOE_completeness_stats.Constraint_unmatched_count 768
_NOE_completeness_stats.Constraint_exp_nonobs_count 1244
_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 766 767 494 64.4 0.9 .
medium-range 476 572 262 45.8 0.2 .
long-range 765 1000 487 48.7 0.3 .
intermolecular 17 161 13 8.1 -1.3 >sigma
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 51 42 0 3 17 14 6 2 0 0 . 0 82.4 82.4
shell 2.00 2.50 272 192 0 28 72 58 24 8 2 0 . 0 70.6 72.4
shell 2.50 3.00 439 272 0 8 79 89 61 32 3 0 . 0 62.0 66.4
shell 3.00 3.50 656 317 0 0 26 136 106 39 9 1 . 0 48.3 58.0
shell 3.50 4.00 1082 433 0 0 0 63 227 108 32 2 . 1 40.0 50.2
shell 4.00 4.50 1529 383 0 0 0 6 132 201 35 9 . 0 25.0 40.7
shell 4.50 5.00 2173 234 0 0 0 0 7 108 99 19 . 1 10.8 30.2
shell 5.00 5.50 2393 125 0 0 0 0 1 7 56 60 . 1 5.2 23.2
shell 5.50 6.00 2816 25 0 0 0 0 1 0 5 19 . 0 0.9 17.7
shell 6.00 6.50 3235 0 0 0 0 0 0 0 0 0 . 0 0.0 13.8
shell 6.50 7.00 3625 1 0 0 0 0 0 1 0 0 . 0 0.0 11.1
shell 7.00 7.50 3856 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1
shell 7.50 8.00 4261 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 8.00 8.50 4701 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.50 9.00 4948 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 36037 2024 0 39 194 366 565 506 241 110 . 3 . .
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 HIS 6 0 4 0 0.0 -2.7 >sigma
1 2 MET 6 4 11 4 36.4 -0.8 .
1 3 LYS 7 9 12 8 66.7 0.7 .
1 4 SER 4 10 26 6 23.1 -1.5 >sigma
1 5 THR 4 10 29 2 6.9 -2.3 >sigma
1 6 PHE 7 24 74 15 20.3 -1.6 >sigma
1 7 LYS 7 15 37 8 21.6 -1.6 >sigma
1 8 SER 4 11 18 4 22.2 -1.5 >sigma
1 9 GLU 5 18 30 14 46.7 -0.3 .
1 10 TYR 6 21 50 13 26.0 -1.3 >sigma
1 11 PRO 5 13 28 9 32.1 -1.0 >sigma
1 12 PHE 7 24 48 17 35.4 -0.9 .
1 13 GLU 5 23 31 13 41.9 -0.5 .
1 14 LYS 7 21 39 13 33.3 -1.0 .
1 15 ARG 7 14 51 9 17.6 -1.8 >sigma
1 16 LYS 7 33 54 21 38.9 -0.7 .
1 17 ALA 3 26 22 16 72.7 1.0 >sigma
1 18 GLU 5 18 39 15 38.5 -0.7 .
1 19 SER 4 26 27 15 55.6 0.2 .
1 20 GLU 5 17 21 11 52.4 0.0 .
1 21 ARG 7 16 25 10 40.0 -0.6 .
1 22 ILE 6 51 54 36 66.7 0.7 .
1 23 ALA 3 25 18 11 61.1 0.4 .
1 24 ASP 4 24 16 12 75.0 1.2 >sigma
1 25 ARG 7 23 30 13 43.3 -0.5 .
1 26 PHE 7 38 48 24 50.0 -0.1 .
1 27 PRO 5 17 12 8 66.7 0.7 .
1 28 ASN 6 15 11 10 90.9 2.0 >sigma
1 29 ARG 7 29 48 19 39.6 -0.6 .
1 30 ILE 6 64 59 40 67.8 0.8 .
1 31 PRO 5 25 46 25 54.3 0.1 .
1 32 VAL 5 60 67 41 61.2 0.5 .
1 33 ILE 6 48 64 35 54.7 0.1 .
1 34 CYS 4 39 40 26 65.0 0.6 .
1 35 GLU 5 26 32 18 56.3 0.2 .
1 36 LYS 7 43 66 28 42.4 -0.5 .
1 37 ALA 3 33 26 16 61.5 0.5 .
1 38 GLU 5 14 17 8 47.1 -0.3 .
1 39 LYS 7 12 20 9 45.0 -0.4 .
1 40 SER 4 30 33 20 60.6 0.4 .
1 41 ASP 4 12 8 7 87.5 1.8 >sigma
1 42 ILE 6 62 65 41 63.1 0.5 .
1 43 PRO 5 22 24 15 62.5 0.5 .
1 44 GLU 5 21 29 12 41.4 -0.6 .
1 45 ILE 6 51 59 31 52.5 0.0 .
1 46 ASP 4 12 19 7 36.8 -0.8 .
1 47 LYS 7 17 68 10 14.7 -1.9 >sigma
1 48 ARG 7 21 64 13 20.3 -1.6 >sigma
1 49 LYS 7 27 75 19 25.3 -1.4 >sigma
1 50 TYR 6 42 69 29 42.0 -0.5 .
1 51 LEU 7 27 57 19 33.3 -1.0 .
1 52 VAL 5 33 61 20 32.8 -1.0 .
1 53 PRO 5 16 44 11 25.0 -1.4 >sigma
1 54 ALA 3 32 25 18 72.0 1.0 >sigma
1 55 ASP 4 19 17 11 64.7 0.6 .
1 56 LEU 7 51 65 29 44.6 -0.4 .
1 57 THR 4 51 37 29 78.4 1.3 >sigma
1 58 VAL 5 63 53 36 67.9 0.8 .
1 59 GLY 3 29 20 14 70.0 0.9 .
1 60 GLN 7 37 35 27 77.1 1.3 >sigma
1 61 PHE 7 63 78 46 59.0 0.3 .
1 62 VAL 5 58 54 39 72.2 1.0 >sigma
1 63 TYR 6 37 31 24 77.4 1.3 >sigma
1 64 VAL 5 36 54 22 40.7 -0.6 .
1 65 ILE 6 51 62 30 48.4 -0.2 .
1 66 ARG 7 53 61 32 52.5 0.0 .
1 67 LYS 7 26 24 16 66.7 0.7 .
1 68 ARG 7 28 43 14 32.6 -1.0 >sigma
1 69 ILE 6 55 64 32 50.0 -0.1 .
1 70 MET 6 23 13 8 61.5 0.5 .
1 71 LEU 7 54 71 34 47.9 -0.2 .
1 72 PRO 5 22 31 18 58.1 0.3 .
1 73 PRO 5 13 13 9 69.2 0.9 .
1 74 GLU 5 16 21 10 47.6 -0.2 .
1 75 LYS 7 39 39 23 59.0 0.3 .
1 76 ALA 3 24 18 14 77.8 1.3 >sigma
1 77 ILE 6 64 70 38 54.3 0.1 .
1 78 PHE 7 53 43 32 74.4 1.1 >sigma
1 79 ILE 6 61 67 37 55.2 0.1 .
1 80 PHE 7 57 48 32 66.7 0.7 .
1 81 VAL 5 60 45 28 62.2 0.5 .
1 82 ASN 6 29 23 13 56.5 0.2 .
1 83 ASP 4 11 12 8 66.7 0.7 .
1 84 THR 4 32 27 18 66.7 0.7 .
1 85 LEU 7 46 36 31 86.1 1.7 >sigma
1 86 PRO 5 32 42 25 59.5 0.4 .
1 87 PRO 5 27 26 19 73.1 1.1 >sigma
1 88 THR 4 35 23 19 82.6 1.5 >sigma
1 89 ALA 3 21 15 11 73.3 1.1 >sigma
1 90 ALA 3 37 33 20 60.6 0.4 .
1 91 LEU 7 44 32 22 68.8 0.8 .
1 92 MET 6 49 61 31 50.8 -0.1 .
1 93 SER 4 29 32 15 46.9 -0.3 .
1 94 ALA 3 31 20 13 65.0 0.6 .
1 95 ILE 6 47 55 26 47.3 -0.3 .
1 96 TYR 6 62 60 43 71.7 1.0 .
1 97 GLN 7 25 23 14 60.9 0.4 .
1 98 GLU 5 25 23 12 52.2 -0.0 .
1 99 HIS 6 46 38 28 73.7 1.1 >sigma
1 100 LYS 7 28 28 14 50.0 -0.1 .
1 101 ASP 4 20 22 12 54.5 0.1 .
1 102 LYS 7 13 18 7 38.9 -0.7 .
1 103 ASP 4 18 37 10 27.0 -1.3 >sigma
1 104 GLY 3 17 16 8 50.0 -0.1 .
1 105 PHE 7 33 58 27 46.6 -0.3 .
1 106 LEU 7 70 68 47 69.1 0.9 .
1 107 TYR 6 43 32 24 75.0 1.2 >sigma
1 108 VAL 5 58 52 37 71.2 1.0 .
1 109 THR 4 41 30 25 83.3 1.6 >sigma
1 110 TYR 6 72 61 44 72.1 1.0 >sigma
1 111 SER 4 29 32 16 50.0 -0.1 .
1 112 GLY 3 20 23 14 60.9 0.4 .
1 113 GLU 5 19 23 11 47.8 -0.2 .
1 114 ASN 6 24 26 18 69.2 0.9 .
1 115 THR 4 19 18 13 72.2 1.0 >sigma
1 116 PHE 7 11 12 8 66.7 0.7 .
1 117 GLY 3 7 5 2 40.0 -0.6 .
2 1 GLY 3 1 2 1 50.0 -0.1 .
2 2 PRO 5 1 5 1 20.0 -1.6 >sigma
2 3 HIS 6 0 6 0 0.0 -2.7 >sigma
2 4 MET 6 3 7 3 42.9 -0.5 .
2 5 ILE 6 9 8 7 87.5 1.8 >sigma
2 6 SER 4 6 8 5 62.5 0.5 .
2 7 GLY 3 6 7 3 42.9 -0.5 .
2 8 LEU 7 12 9 8 88.9 1.9 >sigma
2 9 SER 4 11 10 9 90.0 1.9 >sigma
2 10 VAL 5 7 9 7 77.8 1.3 >sigma
2 11 ILE 6 19 15 12 80.0 1.4 >sigma
2 12 LYS 7 13 10 7 70.0 0.9 .
2 13 GLN 7 16 18 10 55.6 0.2 .
2 14 GLU 5 12 9 8 88.9 1.9 >sigma
2 15 VAL 5 15 15 10 66.7 0.7 .
2 16 GLU 5 14 23 10 43.5 -0.4 .
2 17 ARG 7 13 35 12 34.3 -0.9 .
2 18 LEU 7 20 57 14 24.6 -1.4 >sigma
2 19 GLY 3 8 10 5 50.0 -0.1 .
2 20 ASN 6 4 8 3 37.5 -0.8 .
2 21 ASP 4 11 17 8 47.1 -0.3 .
2 22 VAL 5 18 40 15 37.5 -0.8 .
2 23 PHE 7 15 40 9 22.5 -1.5 >sigma
2 24 GLU 5 5 21 4 19.0 -1.7 >sigma
2 25 TRP 10 18 47 14 29.8 -1.1 >sigma
2 26 GLU 5 6 12 3 25.0 -1.4 >sigma
2 27 ASP 4 8 17 6 35.3 -0.9 .
2 28 ASP 4 7 11 4 36.4 -0.8 .
2 29 GLU 5 8 12 6 50.0 -0.1 .
2 30 SER 4 13 21 9 42.9 -0.5 .
2 31 ASP 4 15 13 8 61.5 0.5 .
2 32 GLU 5 19 23 11 47.8 -0.2 .
2 33 ILE 6 22 52 10 19.2 -1.7 >sigma
2 34 ALA 3 16 34 7 20.6 -1.6 >sigma
stop_
save_