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 |
|
|
502421 |
2l9b   |
17161 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l9b
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 162
_NOE_completeness_stats.Total_atom_count 2100
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 742
_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 57.3
_NOE_completeness_stats.Constraint_unexpanded_count 3758
_NOE_completeness_stats.Constraint_count 5679
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2625
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 109
_NOE_completeness_stats.Constraint_intraresidue_count 1416
_NOE_completeness_stats.Constraint_surplus_count 559
_NOE_completeness_stats.Constraint_observed_count 3595
_NOE_completeness_stats.Constraint_expected_count 2298
_NOE_completeness_stats.Constraint_matched_count 1317
_NOE_completeness_stats.Constraint_unmatched_count 2278
_NOE_completeness_stats.Constraint_exp_nonobs_count 981
_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 848 680 453 66.6 1.2 >sigma
medium-range 1080 625 334 53.4 -0.5 .
long-range 711 366 213 58.2 0.1 .
intermolecular 956 627 317 50.6 -0.9 .
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 41 33 10 15 5 2 1 0 0 0 . 0 80.5 80.5
shell 2.00 2.50 240 181 11 50 57 25 17 7 5 3 . 6 75.4 76.2
shell 2.50 3.00 441 293 1 31 89 72 42 19 15 7 . 17 66.4 70.2
shell 3.00 3.50 573 313 1 14 37 46 48 47 44 34 . 42 54.6 63.3
shell 3.50 4.00 1003 497 4 24 22 30 61 59 79 54 . 164 49.6 57.3
shell 4.00 4.50 1433 444 4 18 26 22 31 40 44 36 . 223 31.0 47.2
shell 4.50 5.00 2090 428 2 15 30 16 19 16 37 31 . 262 20.5 37.6
shell 5.00 5.50 2408 364 5 11 24 13 12 20 28 22 . 229 15.1 31.0
shell 5.50 6.00 2980 315 4 9 16 14 10 21 20 22 . 199 10.6 25.6
shell 6.00 6.50 3088 217 1 5 10 8 14 23 23 14 . 119 7.0 21.6
shell 6.50 7.00 3437 153 5 1 13 6 8 12 12 9 . 87 4.5 18.3
shell 7.00 7.50 3717 118 0 2 3 3 11 3 7 6 . 83 3.2 15.6
shell 7.50 8.00 4136 72 0 2 2 0 4 1 12 3 . 48 1.7 13.4
shell 8.00 8.50 4420 58 0 0 1 0 2 1 5 6 . 43 1.3 11.6
shell 8.50 9.00 4705 42 0 0 0 1 1 1 5 1 . 33 0.9 10.2
sums . . 34713 3528 48 197 335 258 281 270 336 248 . 1,555 . .
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 15 ALA 3 7 12 6 50.0 -0.4 .
1 16 ASN 6 4 9 3 33.3 -1.6 >sigma
1 17 PHE 7 31 45 17 37.8 -1.3 >sigma
1 18 LEU 7 76 58 35 60.3 0.3 .
1 19 SER 4 8 14 4 28.6 -1.9 >sigma
1 20 GLN 7 8 16 4 25.0 -2.1 >sigma
1 21 LYS 7 32 28 13 46.4 -0.7 .
1 22 PHE 7 84 71 42 59.2 0.2 .
1 23 PRO 5 9 12 6 50.0 -0.4 .
1 24 GLU 5 19 16 9 56.3 -0.0 .
1 25 LEU 7 81 45 31 68.9 0.8 .
1 26 PRO 5 50 34 24 70.6 0.9 .
1 27 SER 4 9 7 5 71.4 1.0 >sigma
1 28 GLY 3 18 15 7 46.7 -0.7 .
1 29 ILE 6 36 32 15 46.9 -0.7 .
1 30 ASP 4 16 16 8 50.0 -0.4 .
1 31 VAL 5 57 39 28 71.8 1.0 >sigma
1 32 ASN 6 18 16 6 37.5 -1.3 >sigma
1 33 ILE 6 41 31 14 45.2 -0.8 .
1 34 ASN 6 12 13 6 46.2 -0.7 .
1 35 MET 6 15 18 11 61.1 0.3 .
1 36 THR 4 18 22 11 50.0 -0.4 .
1 37 THR 4 20 17 14 82.4 1.7 >sigma
1 38 PRO 5 44 47 23 48.9 -0.5 .
1 39 ALA 3 30 21 13 61.9 0.4 .
1 40 MET 6 30 17 10 58.8 0.1 .
1 41 MET 6 48 32 15 46.9 -0.7 .
1 42 ILE 6 87 64 34 53.1 -0.2 .
1 43 SER 4 34 19 12 63.2 0.4 .
1 44 SER 4 29 15 7 46.7 -0.7 .
1 45 GLU 5 34 31 11 35.5 -1.4 >sigma
1 46 LEU 7 136 67 38 56.7 0.0 .
1 47 ALA 3 48 21 10 47.6 -0.6 .
1 48 LYS 7 18 23 8 34.8 -1.5 >sigma
1 49 LYS 7 42 42 11 26.2 -2.1 >sigma
1 50 PRO 5 18 17 9 52.9 -0.2 .
1 51 LYS 7 30 24 11 45.8 -0.7 .
1 52 GLU 5 29 27 15 55.6 -0.1 .
1 53 VAL 5 65 47 24 51.1 -0.4 .
1 54 GLN 7 83 54 33 61.1 0.3 .
1 55 LEU 7 70 48 19 39.6 -1.2 >sigma
1 56 LYS 7 41 22 15 68.2 0.8 .
1 57 PHE 7 113 70 44 62.9 0.4 .
1 58 LEU 7 184 76 53 69.7 0.9 .
1 59 GLN 7 61 33 16 48.5 -0.6 .
1 60 LYS 7 42 36 15 41.7 -1.0 >sigma
1 61 PHE 7 81 72 42 58.3 0.1 .
1 62 GLN 7 68 49 29 59.2 0.2 .
1 63 GLU 5 29 21 11 52.4 -0.3 .
1 64 TRP 10 108 61 42 68.9 0.8 .
1 65 THR 4 56 38 22 57.9 0.1 .
1 66 ARG 7 53 33 16 48.5 -0.6 .
1 67 ALA 3 21 11 11 100.0 2.9 >sigma
1 68 HIS 6 38 21 15 71.4 1.0 >sigma
1 69 PRO 5 22 23 10 43.5 -0.9 .
1 70 GLU 5 22 14 7 50.0 -0.4 .
1 71 ASP 4 36 28 15 53.6 -0.2 .
1 72 ALA 3 58 35 24 68.6 0.8 .
1 73 ALA 3 58 33 22 66.7 0.7 .
1 74 SER 4 27 19 8 42.1 -1.0 .
1 75 LEU 7 124 69 46 66.7 0.7 .
1 76 LEU 7 123 73 48 65.8 0.6 .
1 77 GLU 5 35 23 15 65.2 0.6 .
1 78 LEU 7 40 25 14 56.0 -0.0 .
1 79 CYS 4 57 23 16 69.6 0.9 .
1 80 PRO 5 19 32 13 40.6 -1.1 >sigma
1 81 GLN 7 60 47 16 34.0 -1.5 >sigma
1 82 LEU 7 173 72 55 76.4 1.3 >sigma
1 83 SER 4 56 28 19 67.9 0.8 .
1 84 PHE 7 70 41 23 56.1 -0.0 .
1 85 VAL 5 113 59 34 57.6 0.1 .
1 86 THR 4 89 39 28 71.8 1.0 >sigma
1 87 ALA 3 71 38 26 68.4 0.8 .
1 88 GLU 5 87 31 13 41.9 -1.0 .
1 89 LEU 7 170 79 46 58.2 0.1 .
1 90 LEU 7 172 68 42 61.8 0.3 .
1 91 LEU 7 124 43 34 79.1 1.5 >sigma
1 92 THR 4 48 26 15 57.7 0.1 .
1 93 ASN 6 49 35 14 40.0 -1.1 >sigma
1 94 GLY 3 21 12 10 83.3 1.8 >sigma
1 95 ILE 6 67 46 25 54.3 -0.2 .
1 96 CYS 4 47 31 21 67.7 0.8 .
1 97 LYS 7 41 20 14 70.0 0.9 .
1 98 VAL 5 48 29 21 72.4 1.1 >sigma
1 99 ASP 4 27 18 14 77.8 1.4 >sigma
1 100 ASP 4 34 24 14 58.3 0.1 .
1 101 LEU 7 124 63 43 68.3 0.8 .
1 102 ILE 6 39 24 15 62.5 0.4 .
1 103 PRO 5 24 19 9 47.4 -0.6 .
1 104 LEU 7 115 71 41 57.7 0.1 .
1 105 ALA 3 23 16 10 62.5 0.4 .
2 6 GLU 5 10 4 4 100.0 2.9 >sigma
2 7 LEU 7 139 58 50 86.2 2.0 >sigma
2 8 PRO 5 38 34 14 41.2 -1.0 >sigma
2 9 THR 4 25 14 10 71.4 1.0 >sigma
2 10 GLU 5 24 24 11 45.8 -0.7 .
2 11 VAL 5 109 62 33 53.2 -0.2 .
2 12 LEU 7 97 46 33 71.7 1.0 >sigma
2 13 ASP 4 28 14 8 57.1 0.0 .
2 14 LEU 7 151 65 46 70.8 1.0 .
2 15 LEU 7 134 71 46 64.8 0.6 .
2 16 SER 4 41 27 19 70.4 0.9 .
2 17 VAL 5 59 33 19 57.6 0.1 .
2 18 ILE 6 92 64 33 51.6 -0.3 .
2 19 PRO 5 55 59 27 45.8 -0.7 .
2 20 LYS 7 29 38 15 39.5 -1.2 >sigma
2 21 ARG 7 13 34 7 20.6 -2.4 >sigma
2 22 GLN 7 17 20 8 40.0 -1.1 >sigma
2 23 TYR 6 55 50 30 60.0 0.2 .
2 24 PHE 7 43 49 18 36.7 -1.3 >sigma
2 25 ASN 6 5 11 4 36.4 -1.4 >sigma
2 26 THR 4 9 9 4 44.4 -0.8 .
2 27 ASN 6 10 9 6 66.7 0.7 .
2 28 LEU 7 48 33 15 45.5 -0.8 .
2 29 LEU 7 73 62 28 45.2 -0.8 .
2 30 ASP 4 26 18 7 38.9 -1.2 >sigma
2 31 ALA 3 57 34 22 64.7 0.5 .
2 32 GLN 7 46 29 16 55.2 -0.1 .
2 33 LYS 7 49 34 14 41.2 -1.0 >sigma
2 34 LEU 7 128 71 44 62.0 0.4 .
2 35 VAL 5 84 59 40 67.8 0.8 .
2 36 ASN 6 31 23 13 56.5 -0.0 .
2 37 PHE 7 93 49 40 81.6 1.7 >sigma
2 38 LEU 7 122 65 45 69.2 0.9 .
2 39 ASN 6 44 35 16 45.7 -0.7 .
2 40 ASP 4 23 11 10 90.9 2.3 >sigma
2 41 GLN 7 47 19 16 84.2 1.9 >sigma
2 42 VAL 5 59 44 28 63.6 0.5 .
2 43 GLU 5 22 12 7 58.3 0.1 .
2 44 ILE 6 73 60 26 43.3 -0.9 .
2 45 PRO 5 30 22 9 40.9 -1.1 >sigma
stop_
save_
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