NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566489 |
2m9m   |
19302 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m9m
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 147
_NOE_completeness_stats.Total_atom_count 2220
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 783
_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 41.5
_NOE_completeness_stats.Constraint_unexpanded_count 1678
_NOE_completeness_stats.Constraint_count 1678
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1693
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 415
_NOE_completeness_stats.Constraint_surplus_count 34
_NOE_completeness_stats.Constraint_observed_count 1229
_NOE_completeness_stats.Constraint_expected_count 1667
_NOE_completeness_stats.Constraint_matched_count 691
_NOE_completeness_stats.Constraint_unmatched_count 538
_NOE_completeness_stats.Constraint_exp_nonobs_count 976
_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 548 629 396 63.0 1.0 >sigma
medium-range 335 406 135 33.3 -0.3 .
long-range 346 632 160 25.3 -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 8 4 0 0 2 1 0 0 1 0 . 0 50.0 50.0
shell 2.00 2.50 126 84 0 2 50 6 18 1 5 0 . 2 66.7 65.7
shell 2.50 3.00 328 184 0 1 65 18 68 7 18 0 . 7 56.1 58.9
shell 3.00 3.50 421 167 0 0 4 9 74 14 47 1 . 18 39.7 49.7
shell 3.50 4.00 784 252 0 0 0 2 121 14 76 2 . 37 32.1 41.5
shell 4.00 4.50 1139 232 0 0 0 0 10 15 148 7 . 52 20.4 32.9
shell 4.50 5.00 1685 143 0 0 0 0 1 1 60 5 . 76 8.5 23.7
shell 5.00 5.50 2067 84 0 0 0 0 0 0 3 2 . 79 4.1 17.5
shell 5.50 6.00 2445 60 0 0 0 0 0 0 0 0 . 60 2.5 13.4
shell 6.00 6.50 2669 17 0 0 0 0 0 0 0 0 . 17 0.6 10.5
shell 6.50 7.00 3005 2 0 0 0 0 0 0 0 0 . 2 0.1 8.4
shell 7.00 7.50 3140 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 7.50 8.00 3365 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.00 8.50 3708 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.50 9.00 3895 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 28785 1229 0 3 121 36 292 52 358 17 . 350 . .
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 3 0 0.0 -2.4 >sigma
1 2 GLU 5 0 8 0 0.0 -2.4 >sigma
1 3 LYS 7 0 10 0 0.0 -2.4 >sigma
1 4 ASN 6 0 9 0 0.0 -2.4 >sigma
1 5 PRO 5 0 8 0 0.0 -2.4 >sigma
1 6 PRO 5 4 8 3 37.5 -0.4 .
1 7 ASP 4 6 6 4 66.7 1.1 >sigma
1 8 ASP 4 8 9 6 66.7 1.1 >sigma
1 9 THR 4 7 11 5 45.5 0.0 .
1 10 GLY 3 6 9 4 44.4 -0.0 .
1 11 PRO 5 4 7 2 28.6 -0.9 .
1 12 VAL 5 9 8 6 75.0 1.6 >sigma
1 13 HIS 6 8 11 6 54.5 0.5 .
1 14 VAL 5 4 10 2 20.0 -1.3 >sigma
1 15 PRO 5 4 10 4 40.0 -0.3 .
1 16 LEU 7 9 9 7 77.8 1.7 >sigma
1 17 GLY 3 9 8 6 75.0 1.6 >sigma
1 18 HIS 6 17 20 12 60.0 0.8 .
1 19 ILE 6 35 51 19 37.3 -0.4 .
1 20 VAL 5 25 40 14 35.0 -0.5 .
1 21 ALA 3 26 29 15 51.7 0.4 .
1 22 ASN 6 18 34 10 29.4 -0.8 .
1 23 GLU 5 16 26 11 42.3 -0.1 .
1 24 LYS 7 16 22 13 59.1 0.7 .
1 25 TRP 10 14 38 9 23.7 -1.1 >sigma
1 26 ARG 7 14 26 10 38.5 -0.3 .
1 27 GLY 3 8 9 6 66.7 1.1 >sigma
1 28 SER 4 13 18 8 44.4 -0.0 .
1 29 GLN 7 12 11 5 45.5 0.0 .
1 30 LEU 7 36 48 22 45.8 0.0 .
1 31 ALA 3 24 37 18 48.6 0.2 .
1 32 GLN 7 14 16 11 68.8 1.3 >sigma
1 33 GLU 5 18 19 13 68.4 1.2 >sigma
1 34 MET 6 34 51 17 33.3 -0.6 .
1 35 GLN 7 19 27 12 44.4 -0.0 .
1 36 GLY 3 13 10 8 80.0 1.8 >sigma
1 37 LYS 7 15 21 8 38.1 -0.4 .
1 38 ILE 6 26 42 14 33.3 -0.6 .
1 39 LYS 7 21 25 10 40.0 -0.3 .
1 40 LEU 7 37 51 24 47.1 0.1 .
1 41 ILE 6 19 34 10 29.4 -0.8 .
1 42 PHE 7 18 28 8 28.6 -0.9 .
1 43 GLU 5 20 21 11 52.4 0.4 .
1 44 ASP 4 20 16 9 56.3 0.6 .
1 45 GLY 3 11 8 6 75.0 1.6 >sigma
1 46 LEU 7 19 33 10 30.3 -0.8 .
1 47 THR 4 5 9 3 33.3 -0.6 .
1 48 PRO 5 10 30 5 16.7 -1.5 >sigma
1 49 ASP 4 16 28 12 42.9 -0.1 .
1 50 PHE 7 44 58 27 46.6 0.1 .
1 51 TYR 6 23 43 12 27.9 -0.9 .
1 52 LEU 7 24 29 11 37.9 -0.4 .
1 53 SER 4 19 16 13 81.3 1.9 >sigma
1 54 ASN 6 11 7 5 71.4 1.4 >sigma
1 55 ARG 7 14 17 10 58.8 0.7 .
1 56 CYS 4 19 18 10 55.6 0.6 .
1 57 CYS 4 23 22 9 40.9 -0.2 .
1 58 ILE 6 31 47 20 42.6 -0.1 .
1 59 LEU 7 32 39 14 35.9 -0.5 .
1 60 TYR 6 15 33 6 18.2 -1.4 >sigma
1 61 VAL 5 25 42 14 33.3 -0.6 .
1 62 THR 4 24 26 15 57.7 0.7 .
1 63 GLU 5 19 41 13 31.7 -0.7 .
1 64 ALA 3 13 17 10 58.8 0.7 .
1 65 ASP 4 23 21 14 66.7 1.1 >sigma
1 66 LEU 7 39 60 21 35.0 -0.5 .
1 67 VAL 5 21 26 14 53.8 0.5 .
1 68 ALA 3 13 18 9 50.0 0.3 .
1 69 GLY 3 12 10 6 60.0 0.8 .
1 70 ASN 6 11 8 6 75.0 1.6 >sigma
1 71 GLY 3 9 6 5 83.3 2.0 >sigma
1 72 TYR 6 16 32 9 28.1 -0.9 .
1 73 ARG 7 22 20 8 40.0 -0.3 .
1 74 LYS 7 18 15 8 53.3 0.4 .
1 75 ARG 7 13 19 8 42.1 -0.1 .
1 76 LEU 7 31 48 14 29.2 -0.8 .
1 77 VAL 5 24 29 16 55.2 0.5 .
1 78 ARG 7 17 19 10 52.6 0.4 .
1 79 VAL 5 26 25 14 56.0 0.6 .
1 80 ARG 7 17 25 11 44.0 -0.0 .
1 81 ASN 6 14 16 10 62.5 0.9 .
1 82 SER 4 17 12 11 91.7 2.5 >sigma
1 83 ASN 6 8 10 7 70.0 1.3 >sigma
1 84 ASN 6 9 9 6 66.7 1.1 >sigma
1 85 LEU 7 16 23 6 26.1 -1.0 .
1 86 LYS 7 16 7 4 57.1 0.6 .
1 87 GLY 3 17 10 6 60.0 0.8 .
1 88 ILE 6 23 42 9 21.4 -1.2 >sigma
1 89 VAL 5 24 45 13 28.9 -0.8 .
1 90 VAL 5 19 46 9 19.6 -1.3 >sigma
1 91 VAL 5 23 43 12 27.9 -0.9 .
1 92 GLU 5 21 28 10 35.7 -0.5 .
1 93 LYS 7 21 24 8 33.3 -0.6 .
1 94 THR 4 11 25 6 24.0 -1.1 >sigma
1 95 ARG 7 8 21 7 33.3 -0.6 .
1 96 MET 6 16 24 10 41.7 -0.2 .
1 97 SER 4 19 34 14 41.2 -0.2 .
1 98 GLU 5 17 17 11 64.7 1.0 >sigma
1 99 GLN 7 17 17 12 70.6 1.3 >sigma
1 100 TYR 6 20 26 13 50.0 0.3 .
1 101 PHE 7 17 50 9 18.0 -1.4 >sigma
1 102 PRO 5 4 23 3 13.0 -1.7 >sigma
1 103 ALA 3 13 20 5 25.0 -1.0 >sigma
1 104 LEU 7 27 31 12 38.7 -0.3 .
1 105 GLN 7 33 33 19 57.6 0.7 .
1 106 LYS 7 22 19 10 52.6 0.4 .
1 107 PHE 7 19 20 10 50.0 0.3 .
1 108 THR 4 31 34 13 38.2 -0.3 .
1 109 VAL 5 21 33 12 36.4 -0.4 .
1 110 LEU 7 17 15 9 60.0 0.8 .
1 111 ASP 4 22 16 13 81.3 1.9 >sigma
1 112 LEU 7 39 48 20 41.7 -0.2 .
1 113 GLY 3 15 15 8 53.3 0.4 .
1 114 MET 6 19 26 9 34.6 -0.5 .
1 115 VAL 5 22 24 11 45.8 0.0 .
1 116 LEU 7 29 36 18 50.0 0.3 .
1 117 LEU 7 14 23 5 21.7 -1.2 >sigma
1 118 PRO 5 9 29 6 20.7 -1.3 >sigma
1 119 VAL 5 37 49 21 42.9 -0.1 .
1 120 ALA 3 16 27 10 37.0 -0.4 .
1 121 SER 4 15 19 9 47.4 0.1 .
1 122 GLN 7 15 11 8 72.7 1.5 >sigma
1 123 MET 6 13 17 10 58.8 0.7 .
1 124 GLU 5 31 32 17 53.1 0.4 .
1 125 ALA 3 32 30 16 53.3 0.4 .
1 126 SER 4 24 28 16 57.1 0.6 .
1 127 CYS 4 25 18 15 83.3 2.0 >sigma
1 128 LEU 7 27 28 11 39.3 -0.3 .
1 129 VAL 5 29 39 14 35.9 -0.5 .
1 130 ILE 6 35 50 17 34.0 -0.6 .
1 131 GLN 7 20 20 12 60.0 0.8 .
1 132 LEU 7 21 25 10 40.0 -0.3 .
1 133 VAL 5 20 37 9 24.3 -1.1 >sigma
1 134 GLN 7 17 21 8 38.1 -0.4 .
1 135 GLU 5 11 13 6 46.2 0.1 .
1 136 GLN 7 10 13 6 46.2 0.1 .
1 137 THR 4 11 13 7 53.8 0.5 .
1 138 LYS 7 5 8 4 50.0 0.3 .
1 139 GLU 5 0 4 0 0.0 -2.4 >sigma
stop_
save_
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