Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604260 | 2nd9 RC | 26052 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2nd9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 135
_NOE_completeness_stats.Total_atom_count 2089
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 726
_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 62.0
_NOE_completeness_stats.Constraint_unexpanded_count 3987
_NOE_completeness_stats.Constraint_count 4710
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2914
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 1091
_NOE_completeness_stats.Constraint_surplus_count 387
_NOE_completeness_stats.Constraint_observed_count 3232
_NOE_completeness_stats.Constraint_expected_count 2676
_NOE_completeness_stats.Constraint_matched_count 1659
_NOE_completeness_stats.Constraint_unmatched_count 1573
_NOE_completeness_stats.Constraint_exp_nonobs_count 1017
_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 830 702 480 68.4 0.9 .
medium-range 1109 779 491 63.0 0.0 .
long-range 1293 1195 688 57.6 -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 2.00 133 101 25 38 22 11 2 1 0 0 . 0 75.9 75.9
shell 2.00 2.50 332 273 34 84 78 59 11 5 1 0 . 0 82.2 80.4
shell 2.50 3.00 455 324 4 75 117 68 42 11 6 1 . 0 71.2 75.9
shell 3.00 3.50 665 411 0 26 144 123 66 32 14 4 . 1 61.8 70.0
shell 3.50 4.00 1091 550 0 5 66 246 145 64 16 7 . 1 50.4 62.0
shell 4.00 4.50 1545 584 0 2 24 132 215 147 51 11 . 2 37.8 53.1
shell 4.50 5.00 1991 461 0 1 5 55 114 171 83 28 . 4 23.2 43.5
shell 5.00 5.50 2349 274 0 0 1 14 60 75 82 36 . 6 11.7 34.8
shell 5.50 6.00 2655 142 0 0 0 3 17 36 44 38 . 4 5.3 27.8
shell 6.00 6.50 2979 54 0 0 0 0 8 19 17 7 . 3 1.8 22.4
shell 6.50 7.00 3209 32 0 0 0 0 2 13 6 10 . 1 1.0 18.4
shell 7.00 7.50 3634 20 0 0 0 0 2 3 4 7 . 4 0.6 15.3
shell 7.50 8.00 3780 5 0 0 0 0 1 0 1 3 . 0 0.1 13.0
shell 8.00 8.50 3892 0 0 0 0 0 0 0 0 0 . 0 0.0 11.3
shell 8.50 9.00 4131 1 0 0 0 0 0 0 1 0 . 0 0.0 9.8
sums . . 32841 3232 63 231 457 711 685 577 326 152 . 26 . .
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 0 2 0 0.0 -2.7 >sigma
1 2 HIS 6 0 5 0 0.0 -2.7 >sigma
1 3 MET 6 0 8 0 0.0 -2.7 >sigma
1 4 GLN 7 0 10 0 0.0 -2.7 >sigma
1 5 VAL 5 0 10 0 0.0 -2.7 >sigma
1 6 ALA 3 1 10 1 10.0 -2.3 >sigma
1 7 ARG 7 1 8 1 12.5 -2.1 >sigma
1 8 SER 4 0 11 0 0.0 -2.7 >sigma
1 9 THR 4 1 10 1 10.0 -2.3 >sigma
1 10 LYS 7 1 9 1 11.1 -2.2 >sigma
1 11 GLU 5 5 13 5 38.5 -0.9 .
1 12 ILE 6 11 10 7 70.0 0.6 .
1 13 GLU 5 13 13 7 53.8 -0.2 .
1 14 THR 4 4 9 1 11.1 -2.2 >sigma
1 15 SER 4 0 7 0 0.0 -2.7 >sigma
1 16 GLN 7 4 8 2 25.0 -1.6 >sigma
1 17 SER 4 8 10 5 50.0 -0.4 .
1 18 THR 4 11 11 5 45.5 -0.6 .
1 19 THR 4 16 25 12 48.0 -0.5 .
1 20 ALA 3 35 43 25 58.1 0.0 .
1 21 ASN 6 33 23 13 56.5 -0.1 .
1 22 GLN 7 31 33 16 48.5 -0.5 .
1 23 SER 4 13 12 7 58.3 0.0 .
1 24 ASP 4 34 35 16 45.7 -0.6 .
1 25 VAL 5 67 65 40 61.5 0.2 .
1 26 ASP 4 22 24 12 50.0 -0.4 .
1 27 ASP 4 28 17 10 58.8 0.0 .
1 28 PHE 7 106 103 67 65.0 0.3 .
1 29 ASN 6 53 42 27 64.3 0.3 .
1 30 THR 4 46 23 15 65.2 0.3 .
1 31 LEU 7 58 74 29 39.2 -0.9 .
1 32 TYR 6 110 73 55 75.3 0.8 .
1 33 ASP 4 40 26 21 80.8 1.1 >sigma
1 34 ALA 3 41 25 19 76.0 0.8 .
1 35 PHE 7 137 97 73 75.3 0.8 .
1 36 TYR 6 90 66 47 71.2 0.6 .
1 37 THR 4 46 39 27 69.2 0.5 .
1 38 ASN 6 16 22 11 50.0 -0.4 .
1 39 SER 4 15 11 6 54.5 -0.2 .
1 40 ASN 6 25 19 10 52.6 -0.3 .
1 41 LYS 7 61 46 27 58.7 0.0 .
1 42 THR 4 48 28 24 85.7 1.3 >sigma
1 43 ALA 3 34 28 13 46.4 -0.5 .
1 44 LEU 7 122 81 53 65.4 0.3 .
1 45 LYS 7 65 46 31 67.4 0.4 .
1 46 ASN 6 58 43 29 67.4 0.4 .
1 47 SER 4 13 14 9 64.3 0.3 .
1 48 GLN 7 52 63 33 52.4 -0.3 .
1 49 PHE 7 103 78 51 65.4 0.3 .
1 50 ASP 4 24 15 11 73.3 0.7 .
1 51 LYS 7 61 62 29 46.8 -0.5 .
1 52 LEU 7 94 75 44 58.7 0.0 .
1 53 SER 4 15 16 8 50.0 -0.4 .
1 54 GLN 7 70 46 25 54.3 -0.2 .
1 55 LEU 7 110 97 57 58.8 0.0 .
1 56 LYS 7 58 48 36 75.0 0.8 .
1 57 THR 4 50 30 23 76.7 0.9 .
1 58 LEU 7 77 80 44 55.0 -0.1 .
1 59 LEU 7 123 103 69 67.0 0.4 .
1 60 ASP 4 42 25 23 92.0 1.6 >sigma
1 61 LYS 7 40 40 18 45.0 -0.6 .
1 62 LEU 7 90 91 50 54.9 -0.1 .
1 63 GLU 5 42 28 22 78.6 1.0 .
1 64 GLY 3 11 7 5 71.4 0.6 .
1 65 SER 4 43 33 17 51.5 -0.3 .
1 66 ARG 7 23 28 8 28.6 -1.4 >sigma
1 67 GLU 5 57 52 30 57.7 -0.0 .
1 68 HIS 6 85 56 42 75.0 0.8 .
1 69 THR 4 44 21 14 66.7 0.4 .
1 70 LEU 7 54 47 27 57.4 -0.0 .
1 71 ALA 3 91 53 45 84.9 1.3 >sigma
1 72 LYS 7 66 51 34 66.7 0.4 .
1 73 SER 4 30 22 14 63.6 0.3 .
1 74 LYS 7 70 68 42 61.8 0.2 .
1 75 TYR 6 128 84 69 82.1 1.1 >sigma
1 76 ASP 4 47 25 20 80.0 1.0 >sigma
1 77 SER 4 35 23 16 69.6 0.5 .
1 78 LEU 7 116 83 60 72.3 0.7 .
1 79 ALA 3 68 38 34 89.5 1.5 >sigma
1 80 THR 4 40 34 17 50.0 -0.4 .
1 81 GLN 7 105 69 51 73.9 0.7 .
1 82 ILE 6 111 100 60 60.0 0.1 .
1 83 LYS 7 53 49 27 55.1 -0.1 .
1 84 ALA 3 59 43 27 62.8 0.2 .
1 85 ILE 6 114 91 56 61.5 0.2 .
1 86 GLN 7 81 53 39 73.6 0.7 .
1 87 ASP 4 54 26 26 100.0 2.0 >sigma
1 88 VAL 5 77 77 39 50.6 -0.4 .
1 89 ASN 6 95 62 55 88.7 1.4 >sigma
1 90 ALA 3 44 26 16 61.5 0.2 .
1 91 GLN 7 62 49 32 65.3 0.3 .
1 92 PHE 7 127 90 69 76.7 0.9 .
1 93 GLU 5 47 38 27 71.1 0.6 .
1 94 LYS 7 18 23 11 47.8 -0.5 .
1 95 PRO 5 44 36 31 86.1 1.3 >sigma
1 96 ALA 3 76 51 40 78.4 1.0 .
1 97 ILE 6 98 97 52 53.6 -0.2 .
1 98 VAL 5 54 40 22 55.0 -0.1 .
1 99 ASP 4 37 24 18 75.0 0.8 .
1 100 GLY 3 42 26 22 84.6 1.2 >sigma
1 101 VAL 5 39 21 15 71.4 0.6 .
1 102 LEU 7 64 93 43 46.2 -0.6 .
1 103 ASP 4 38 31 18 58.1 -0.0 .
1 104 THR 4 34 30 18 60.0 0.1 .
1 105 ASN 6 16 11 9 81.8 1.1 >sigma
1 106 ALA 3 45 34 24 70.6 0.6 .
1 107 LYS 7 39 31 21 67.7 0.5 .
1 108 ALA 3 36 30 22 73.3 0.7 .
1 109 LYS 7 52 48 25 52.1 -0.3 .
1 110 SER 4 9 9 5 55.6 -0.1 .
1 111 ASP 4 20 19 11 57.9 -0.0 .
1 112 ALA 3 39 34 23 67.6 0.4 .
1 113 LYS 7 17 10 9 90.0 1.5 >sigma
1 114 PHE 7 86 59 45 76.3 0.9 .
1 115 THR 4 20 16 9 56.3 -0.1 .
1 116 ASP 4 15 6 4 66.7 0.4 .
1 117 ILE 6 46 46 21 45.7 -0.6 .
1 118 LYS 7 26 21 12 57.1 -0.0 .
1 119 THR 4 50 48 27 56.3 -0.1 .
1 120 GLY 3 19 11 9 81.8 1.1 >sigma
1 121 ASN 6 68 46 35 76.1 0.8 .
1 122 THR 4 28 20 14 70.0 0.6 .
1 123 GLU 5 52 28 25 89.3 1.5 >sigma
1 124 LEU 7 102 92 52 56.5 -0.1 .
1 125 ASP 4 37 39 19 48.7 -0.4 .
1 126 LYS 7 42 31 18 58.1 -0.0 .
1 127 VAL 5 68 60 37 61.7 0.2 .
1 128 LEU 7 63 94 29 30.9 -1.3 >sigma
1 129 ASP 4 30 27 18 66.7 0.4 .
1 130 LYS 7 45 50 31 62.0 0.2 .
1 131 ALA 3 54 53 35 66.0 0.4 .
1 132 ILE 6 67 58 39 67.2 0.4 .
1 133 SER 4 22 22 12 54.5 -0.2 .
1 134 LEU 7 64 65 34 52.3 -0.3 .
1 135 GLY 3 32 20 13 65.0 0.3 .
stop_
save_