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 |
|
|
614901 |
5jyv   |
30093 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5jyv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 223
_NOE_completeness_stats.Total_atom_count 3558
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1233
_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 27.8
_NOE_completeness_stats.Constraint_unexpanded_count 2084
_NOE_completeness_stats.Constraint_count 2084
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2868
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 10
_NOE_completeness_stats.Constraint_intraresidue_count 742
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1332
_NOE_completeness_stats.Constraint_expected_count 2868
_NOE_completeness_stats.Constraint_matched_count 796
_NOE_completeness_stats.Constraint_unmatched_count 536
_NOE_completeness_stats.Constraint_exp_nonobs_count 2072
_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 487 927 345 37.2 1.1 >sigma
medium-range 313 560 150 26.8 -0.3 .
long-range 424 1203 246 20.4 -1.1 >sigma
intermolecular 108 178 55 30.9 0.3 .
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 0 0 0 2 0 2 . 0 57.1 57.1
shell 2.00 2.50 219 125 0 1 8 23 30 28 20 10 . 5 57.1 57.1
shell 2.50 3.00 550 203 0 0 8 37 56 34 28 16 . 24 36.9 42.8
shell 3.00 3.50 750 226 0 0 7 24 48 29 58 38 . 22 30.1 36.6
shell 3.50 4.00 1342 238 0 0 1 16 24 39 47 60 . 51 17.7 27.8
shell 4.00 4.50 2186 192 0 0 0 6 23 23 34 41 . 65 8.8 19.5
shell 4.50 5.00 3043 165 0 0 0 1 9 22 24 40 . 69 5.4 14.2
shell 5.00 5.50 3808 108 0 0 0 0 0 5 21 18 . 64 2.8 10.6
shell 5.50 6.00 4577 40 0 0 0 0 1 0 4 14 . 21 0.9 7.9
shell 6.00 6.50 5052 21 0 0 0 0 0 0 1 2 . 18 0.4 6.1
shell 6.50 7.00 5501 8 0 0 0 0 0 0 0 1 . 7 0.1 4.9
shell 7.00 7.50 5878 1 0 0 0 0 0 0 0 0 . 1 0.0 4.0
shell 7.50 8.00 6690 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.00 8.50 7408 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
shell 8.50 9.00 7904 1 0 0 0 0 0 0 0 0 . 1 0.0 2.4
sums . . 54915 1332 0 1 24 107 191 182 237 242 . 348 . .
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 GLU 5 0 2 0 0.0 -2.1 >sigma
1 2 GLY 3 3 12 3 25.0 -0.3 .
1 3 ARG 7 11 27 9 33.3 0.3 .
1 4 ILE 6 31 66 21 31.8 0.2 .
1 5 VAL 5 26 54 15 27.8 -0.1 .
1 6 LEU 7 20 54 9 16.7 -0.9 .
1 7 VAL 5 22 37 15 40.5 0.8 .
1 8 SER 4 12 22 9 40.9 0.8 .
1 9 GLU 5 11 9 3 33.3 0.3 .
1 10 ASP 4 5 12 2 16.7 -0.9 .
1 11 GLU 5 2 10 1 10.0 -1.4 >sigma
1 12 ALA 3 9 12 4 33.3 0.3 .
1 13 THR 4 17 25 9 36.0 0.5 .
1 14 SER 4 10 18 3 16.7 -0.9 .
1 15 THR 4 10 15 4 26.7 -0.2 .
1 16 LEU 7 10 32 6 18.8 -0.7 .
1 17 ILE 6 22 62 14 22.6 -0.5 .
1 18 CYS 4 14 23 6 26.1 -0.2 .
1 19 SER 4 11 24 7 29.2 -0.0 .
1 20 ILE 6 29 51 20 39.2 0.7 .
1 21 LEU 7 18 64 13 20.3 -0.6 .
1 22 THR 4 16 38 12 31.6 0.2 .
1 23 THR 4 20 24 10 41.7 0.9 .
1 24 ALA 3 16 18 9 50.0 1.5 >sigma
1 25 GLY 3 5 11 4 36.4 0.5 .
1 26 TYR 6 6 37 4 10.8 -1.3 >sigma
1 27 GLN 7 8 23 5 21.7 -0.5 .
1 28 VAL 5 20 50 15 30.0 0.0 .
1 29 ILE 6 25 53 17 32.1 0.2 .
1 30 TRP 10 11 32 6 18.8 -0.7 .
1 31 LEU 7 16 58 11 19.0 -0.7 .
1 32 VAL 5 21 25 11 44.0 1.0 >sigma
1 33 ASP 4 9 12 7 58.3 2.0 >sigma
1 34 GLY 3 5 10 3 30.0 0.0 .
1 35 GLU 5 12 26 5 19.2 -0.7 .
1 36 VAL 5 30 33 16 48.5 1.4 >sigma
1 37 GLU 5 11 18 8 44.4 1.1 >sigma
1 38 ARG 7 13 45 6 13.3 -1.1 >sigma
1 39 LEU 7 18 47 10 21.3 -0.6 .
1 40 LEU 7 17 32 10 31.3 0.1 .
1 41 ALA 3 25 29 12 41.4 0.9 .
1 42 LEU 7 21 54 10 18.5 -0.8 .
1 43 THR 4 12 13 3 23.1 -0.4 .
1 44 PRO 5 11 46 7 15.2 -1.0 .
1 45 ILE 6 23 42 15 35.7 0.5 .
1 46 ALA 3 19 34 13 38.2 0.6 .
1 47 VAL 5 17 49 10 20.4 -0.6 .
1 48 LEU 7 18 55 12 21.8 -0.5 .
1 49 LEU 7 24 50 14 28.0 -0.1 .
1 50 ALA 3 19 26 11 42.3 0.9 .
1 51 GLU 5 5 16 2 12.5 -1.2 >sigma
1 52 PRO 5 3 10 2 20.0 -0.7 .
1 53 PHE 7 7 18 5 27.8 -0.1 .
1 54 SER 4 3 6 3 50.0 1.5 >sigma
1 55 TYR 6 7 8 5 62.5 2.3 >sigma
1 56 GLY 3 3 6 3 50.0 1.5 >sigma
1 57 ASP 4 11 11 4 36.4 0.5 .
1 58 VAL 5 29 31 14 45.2 1.1 >sigma
1 59 GLN 7 9 17 7 41.2 0.8 .
1 60 GLU 5 11 22 7 31.8 0.2 .
1 61 LEU 7 20 40 11 27.5 -0.1 .
1 62 VAL 5 21 38 14 36.8 0.5 .
1 63 ASP 4 10 19 9 47.4 1.3 >sigma
1 64 GLN 7 15 24 8 33.3 0.3 .
1 65 LEU 7 14 54 6 11.1 -1.3 >sigma
1 66 ARG 7 7 20 4 20.0 -0.7 .
1 67 GLN 7 12 14 5 35.7 0.5 .
1 68 ARG 7 21 27 10 37.0 0.5 .
1 69 CYS 4 14 20 7 35.0 0.4 .
1 70 THR 4 13 15 10 66.7 2.6 >sigma
1 71 PRO 5 8 11 7 63.6 2.4 >sigma
1 72 GLU 5 16 15 8 53.3 1.7 >sigma
1 73 GLN 7 13 17 6 35.3 0.4 .
1 74 LEU 7 19 45 10 22.2 -0.5 .
1 75 LYS 7 11 52 9 17.3 -0.8 .
1 76 ILE 6 23 57 15 26.3 -0.2 .
1 77 PHE 7 14 51 9 17.6 -0.8 .
1 78 ILE 6 27 41 16 39.0 0.7 .
1 79 LEU 7 32 65 20 30.8 0.1 .
1 80 GLY 3 13 21 7 33.3 0.3 .
1 81 SER 4 5 7 3 42.9 1.0 .
1 82 LYS 7 6 8 4 50.0 1.5 >sigma
1 83 GLY 3 4 8 2 25.0 -0.3 .
1 84 ASN 6 2 5 1 20.0 -0.7 .
1 85 TYR 6 10 11 4 36.4 0.5 .
1 86 GLN 7 7 8 3 37.5 0.6 .
1 87 GLY 3 2 11 2 18.2 -0.8 .
1 88 VAL 5 35 34 19 55.9 1.9 >sigma
1 89 ASP 4 5 22 5 22.7 -0.5 .
1 90 ARG 7 13 27 9 33.3 0.3 .
1 91 TYR 6 13 18 7 38.9 0.7 .
1 92 ILE 6 35 61 20 32.8 0.2 .
1 93 PRO 5 7 11 4 36.4 0.5 .
1 94 LEU 7 16 31 11 35.5 0.4 .
1 95 PRO 5 4 12 4 33.3 0.3 .
1 96 ILE 6 27 42 18 42.9 1.0 .
1 97 HIS 6 6 22 4 18.2 -0.8 .
1 98 PRO 5 8 25 7 28.0 -0.1 .
1 99 GLU 5 5 18 4 22.2 -0.5 .
1 100 SER 4 9 19 6 31.6 0.2 .
1 101 PHE 7 9 72 5 6.9 -1.6 >sigma
1 102 LEU 7 17 40 11 27.5 -0.1 .
1 103 GLN 7 15 21 10 47.6 1.3 >sigma
1 104 GLN 7 11 25 6 24.0 -0.4 .
1 105 VAL 5 28 38 17 44.7 1.1 >sigma
1 106 THR 4 21 21 11 52.4 1.6 >sigma
1 107 MET 6 8 14 7 50.0 1.5 >sigma
1 108 GLY 3 6 14 3 21.4 -0.6 .
1 109 LEU 7 20 38 12 31.6 0.2 .
1 110 THR 4 6 12 3 25.0 -0.3 .
1 111 SER 4 3 12 2 16.7 -0.9 .
1 112 LEU 7 12 36 7 19.4 -0.7 .
1 113 ALA 3 5 12 4 33.3 0.3 .
1 114 THR 4 3 6 3 50.0 1.5 >sigma
1 115 SER 4 1 7 1 14.3 -1.1 >sigma
1 116 ALA 3 1 6 1 16.7 -0.9 .
1 117 GLN 7 1 2 1 50.0 1.5 >sigma
2 1 MET 6 0 3 0 0.0 -2.1 >sigma
2 2 ALA 3 0 6 0 0.0 -2.1 >sigma
2 3 PRO 5 3 7 2 28.6 -0.1 .
2 4 LEU 7 14 13 6 46.2 1.2 >sigma
2 5 ARG 7 10 17 5 29.4 0.0 .
2 6 LYS 7 6 8 2 25.0 -0.3 .
2 7 THR 4 27 25 13 52.0 1.6 >sigma
2 8 ALA 3 16 21 8 38.1 0.6 .
2 9 VAL 5 15 26 8 30.8 0.1 .
2 10 LEU 7 15 38 10 26.3 -0.2 .
2 11 LYS 7 17 45 14 31.1 0.1 .
2 12 LEU 7 8 54 7 13.0 -1.2 >sigma
2 13 TYR 6 11 50 6 12.0 -1.2 >sigma
2 14 VAL 5 20 51 15 29.4 0.0 .
2 15 ALA 3 16 27 15 55.6 1.9 >sigma
2 16 GLY 3 8 12 4 33.3 0.3 .
2 17 ASN 6 5 8 2 25.0 -0.3 .
2 18 THR 4 9 12 4 33.3 0.3 .
2 19 PRO 5 8 14 5 35.7 0.5 .
2 20 ASN 6 5 13 4 30.8 0.1 .
2 21 SER 4 8 19 5 26.3 -0.2 .
2 22 VAL 5 25 30 15 50.0 1.5 >sigma
2 23 ARG 7 14 21 9 42.9 1.0 .
2 24 ALA 3 16 26 5 19.2 -0.7 .
2 25 LEU 7 23 60 10 16.7 -0.9 .
2 26 LYS 7 24 32 9 28.1 -0.1 .
2 27 THR 4 16 24 10 41.7 0.9 .
2 28 LEU 7 10 48 6 12.5 -1.2 >sigma
2 29 ALA 3 18 25 10 40.0 0.8 .
2 30 ASN 6 13 15 7 46.7 1.2 >sigma
2 31 ILE 6 21 54 11 20.4 -0.6 .
2 32 LEU 7 12 39 6 15.4 -1.0 .
2 33 GLU 5 12 20 5 25.0 -0.3 .
2 34 LYS 7 8 15 4 26.7 -0.2 .
2 35 GLU 5 9 16 6 37.5 0.6 .
2 36 PHE 7 11 32 5 15.6 -1.0 .
2 37 LYS 7 8 11 3 27.3 -0.1 .
2 38 GLY 3 5 16 2 12.5 -1.2 >sigma
2 39 VAL 5 12 24 5 20.8 -0.6 .
2 40 TYR 6 10 45 6 13.3 -1.1 >sigma
2 41 ALA 3 16 26 9 34.6 0.4 .
2 42 LEU 7 17 53 12 22.6 -0.5 .
2 43 LYS 7 4 47 3 6.4 -1.6 >sigma
2 44 VAL 5 11 54 10 18.5 -0.8 .
2 45 ILE 6 29 45 13 28.9 -0.0 .
2 46 ASP 4 8 19 7 36.8 0.5 .
2 47 VAL 5 20 40 15 37.5 0.6 .
2 48 LEU 7 11 28 8 28.6 -0.1 .
2 49 LYS 7 7 14 4 28.6 -0.1 .
2 50 ASN 6 13 22 7 31.8 0.2 .
2 51 PRO 5 11 11 8 72.7 3.1 >sigma
2 52 GLN 7 7 18 6 33.3 0.3 .
2 53 LEU 7 20 36 10 27.8 -0.1 .
2 54 ALA 3 19 28 11 39.3 0.7 .
2 55 GLU 5 4 16 2 12.5 -1.2 >sigma
2 56 GLU 5 6 14 3 21.4 -0.6 .
2 57 ASP 4 7 18 5 27.8 -0.1 .
2 58 LYS 7 8 12 3 25.0 -0.3 .
2 59 ILE 6 25 45 18 40.0 0.8 .
2 60 LEU 7 9 8 6 75.0 3.2 >sigma
2 61 ALA 3 11 17 9 52.9 1.7 >sigma
2 62 THR 4 8 26 6 23.1 -0.4 .
2 63 PRO 5 4 29 1 3.4 -1.8 >sigma
2 64 THR 4 11 31 10 32.3 0.2 .
2 65 LEU 7 8 47 6 12.8 -1.2 >sigma
2 66 ALA 3 15 24 13 54.2 1.8 >sigma
2 67 LYS 7 9 37 5 13.5 -1.1 >sigma
2 68 VAL 5 14 30 9 30.0 0.0 .
2 69 LEU 7 10 26 8 30.8 0.1 .
2 70 PRO 5 5 19 3 15.8 -1.0 .
2 71 PRO 5 8 18 7 38.9 0.7 .
2 72 PRO 5 4 9 4 44.4 1.1 >sigma
2 73 VAL 5 7 20 6 30.0 0.0 .
2 74 ARG 7 3 21 2 9.5 -1.4 >sigma
2 75 ARG 7 8 22 7 31.8 0.2 .
2 76 ILE 6 11 34 7 20.6 -0.6 .
2 77 ILE 6 6 19 5 26.3 -0.2 .
2 78 GLY 3 0 5 0 0.0 -2.1 >sigma
2 79 ASP 4 2 5 1 20.0 -0.7 .
2 80 LEU 7 6 43 3 7.0 -1.6 >sigma
2 81 SER 4 3 12 2 16.7 -0.9 .
2 82 ASN 6 2 18 1 5.6 -1.7 >sigma
2 83 ARG 7 11 27 9 33.3 0.3 .
2 84 GLU 5 11 20 7 35.0 0.4 .
2 85 LYS 7 11 26 7 26.9 -0.2 .
2 86 VAL 5 13 44 8 18.2 -0.8 .
2 87 LEU 7 13 38 8 21.1 -0.6 .
2 88 ILE 6 16 29 11 37.9 0.6 .
2 89 ALA 3 16 24 12 50.0 1.5 >sigma
2 90 LEU 7 22 45 14 31.1 0.1 .
2 91 ARG 7 12 19 5 26.3 -0.2 .
2 92 LEU 7 5 21 0 0.0 -2.1 >sigma
2 93 LEU 7 14 35 4 11.4 -1.3 >sigma
2 94 ALA 3 13 22 5 22.7 -0.5 .
2 95 GLU 5 5 14 2 14.3 -1.1 >sigma
2 96 GLU 5 8 15 4 26.7 -0.2 .
2 97 ILE 6 13 27 7 25.9 -0.2 .
2 98 GLY 3 7 11 3 27.3 -0.1 .
2 99 ASP 4 4 7 2 28.6 -0.1 .
2 100 TYR 6 10 4 2 50.0 1.5 >sigma
2 101 LYS 7 5 6 3 50.0 1.5 >sigma
2 102 ASP 4 2 7 2 28.6 -0.1 .
2 103 ASP 4 0 6 0 0.0 -2.1 >sigma
2 104 ASP 4 0 6 0 0.0 -2.1 >sigma
2 105 ASP 4 0 5 0 0.0 -2.1 >sigma
2 106 LYS 7 0 2 0 0.0 -2.1 >sigma
stop_
save_
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