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 |
|
|
372589 |
1dc8   |
4528 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1dc8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 124
_NOE_completeness_stats.Total_atom_count 1910
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 660
_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 28.8
_NOE_completeness_stats.Constraint_unexpanded_count 1250
_NOE_completeness_stats.Constraint_count 1250
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2154
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 342
_NOE_completeness_stats.Constraint_surplus_count 72
_NOE_completeness_stats.Constraint_observed_count 836
_NOE_completeness_stats.Constraint_expected_count 2091
_NOE_completeness_stats.Constraint_matched_count 603
_NOE_completeness_stats.Constraint_unmatched_count 233
_NOE_completeness_stats.Constraint_exp_nonobs_count 1488
_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 372 693 292 42.1 1.0 .
medium-range 199 518 137 26.4 -0.2 .
long-range 265 880 174 19.8 -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 2.00 107 48 0 0 10 3 4 3 6 5 . 17 44.9 44.9
shell 2.00 2.50 241 100 0 9 27 20 8 7 7 5 . 17 41.5 42.5
shell 2.50 3.00 342 119 0 11 30 21 14 8 5 8 . 22 34.8 38.7
shell 3.00 3.50 548 157 0 0 38 35 21 18 6 7 . 32 28.6 34.2
shell 3.50 4.00 853 179 0 0 15 53 13 30 16 21 . 31 21.0 28.8
shell 4.00 4.50 1308 137 0 0 0 3 11 25 31 18 . 49 10.5 21.8
shell 4.50 5.00 1647 61 0 0 0 0 3 5 3 17 . 33 3.7 15.9
shell 5.00 5.50 1903 26 0 0 0 0 0 0 1 5 . 20 1.4 11.9
shell 5.50 6.00 2160 7 0 0 0 0 0 0 0 1 . 6 0.3 9.2
shell 6.00 6.50 2440 1 0 0 0 0 0 0 0 0 . 1 0.0 7.2
shell 6.50 7.00 2698 1 0 0 0 0 0 0 0 0 . 1 0.0 5.9
shell 7.00 7.50 3039 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 7.50 8.00 3301 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.00 8.50 3538 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 8.50 9.00 3728 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
sums . . 27853 836 0 20 120 135 74 96 75 87 . 229 . .
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 5 0 0.0 -2.0 >sigma
1 2 GLN 7 1 12 1 8.3 -1.5 >sigma
1 3 ARG 7 8 14 6 42.9 0.8 .
1 4 GLY 3 18 19 9 47.4 1.1 >sigma
1 5 ILE 6 28 51 23 45.1 0.9 .
1 6 VAL 5 25 52 14 26.9 -0.3 .
1 7 TRP 10 38 74 24 32.4 0.1 .
1 8 VAL 5 22 63 16 25.4 -0.4 .
1 9 VAL 5 28 53 19 35.8 0.3 .
1 10 ASP 4 13 22 8 36.4 0.4 .
1 11 ASP 4 3 14 2 14.3 -1.1 >sigma
1 12 ASP 4 9 21 9 42.9 0.8 .
1 13 SER 4 7 14 6 42.9 0.8 .
1 14 SER 4 10 21 7 33.3 0.2 .
1 15 ILE 6 22 50 18 36.0 0.3 .
1 16 ARG 7 13 50 8 16.0 -1.0 .
1 17 TRP 10 16 42 9 21.4 -0.6 .
1 18 VAL 5 27 31 15 48.4 1.1 >sigma
1 19 LEU 7 26 78 18 23.1 -0.5 .
1 20 GLU 5 15 36 10 27.8 -0.2 .
1 21 ARG 7 10 28 7 25.0 -0.4 .
1 22 ALA 3 9 34 8 23.5 -0.5 .
1 23 LEU 7 15 71 10 14.1 -1.1 >sigma
1 24 ALA 3 12 32 10 31.3 0.0 .
1 25 GLY 3 7 12 7 58.3 1.8 >sigma
1 26 ALA 3 8 20 6 30.0 -0.1 .
1 27 GLY 3 10 13 7 53.8 1.5 >sigma
1 28 LEU 7 18 30 10 33.3 0.2 .
1 29 THR 4 15 20 11 55.0 1.6 >sigma
1 30 CYS 4 13 26 11 42.3 0.7 .
1 31 THR 4 15 24 12 50.0 1.3 >sigma
1 32 THR 4 19 33 17 51.5 1.4 >sigma
1 33 PHE 7 32 40 19 47.5 1.1 >sigma
1 34 GLU 5 11 17 8 47.1 1.1 >sigma
1 35 ASN 6 12 29 7 24.1 -0.5 .
1 36 GLY 3 10 30 10 33.3 0.2 .
1 37 ASN 6 13 32 12 37.5 0.4 .
1 38 GLU 5 13 21 8 38.1 0.5 .
1 39 VAL 5 18 49 15 30.6 -0.0 .
1 40 LEU 7 22 64 14 21.9 -0.6 .
1 41 ALA 3 10 18 7 38.9 0.5 .
1 42 ALA 3 15 24 11 45.8 1.0 .
1 43 LEU 7 29 74 21 28.4 -0.2 .
1 44 ALA 3 13 19 9 47.4 1.1 >sigma
1 45 SER 4 6 11 5 45.5 1.0 .
1 46 LYS 7 20 17 11 64.7 2.2 >sigma
1 47 THR 4 9 27 6 22.2 -0.6 .
1 48 PRO 5 14 53 12 22.6 -0.6 .
1 49 ASP 4 16 26 14 53.8 1.5 >sigma
1 50 VAL 5 26 56 18 32.1 0.1 .
1 51 LEU 7 27 75 19 25.3 -0.4 .
1 52 LEU 7 35 83 29 34.9 0.3 .
1 53 SER 4 13 31 11 35.5 0.3 .
1 55 ILE 6 9 39 4 10.3 -1.4 >sigma
1 56 ARG 7 5 21 4 19.0 -0.8 .
1 57 MET 6 8 44 7 15.9 -1.0 .
1 58 PRO 5 9 12 7 58.3 1.8 >sigma
1 59 GLY 3 7 8 6 75.0 2.9 >sigma
1 60 MET 6 14 47 12 25.5 -0.4 .
1 61 ASP 4 12 30 11 36.7 0.4 .
1 62 GLY 3 9 20 5 25.0 -0.4 .
1 63 LEU 7 10 49 4 8.2 -1.5 >sigma
1 64 ALA 3 10 23 5 21.7 -0.6 .
1 65 LEU 7 3 22 1 4.5 -1.7 >sigma
1 66 LEU 7 5 44 5 11.4 -1.3 >sigma
1 67 LYS 7 7 26 6 23.1 -0.5 .
1 68 GLN 7 18 47 10 21.3 -0.6 .
1 69 ILE 6 18 63 13 20.6 -0.7 .
1 70 LYS 7 12 38 11 28.9 -0.1 .
1 71 GLN 7 6 27 4 14.8 -1.1 >sigma
1 72 ARG 7 10 73 8 11.0 -1.3 >sigma
1 73 HIS 6 17 45 13 28.9 -0.1 .
1 74 PRO 5 7 22 5 22.7 -0.5 .
1 75 MET 6 4 15 3 20.0 -0.7 .
1 76 LEU 7 27 53 19 35.8 0.3 .
1 77 PRO 5 12 49 8 16.3 -1.0 .
1 78 VAL 5 21 47 13 27.7 -0.2 .
1 79 ILE 6 25 85 18 21.2 -0.6 .
1 80 ILE 6 17 56 12 21.4 -0.6 .
1 81 MET 6 18 48 13 27.1 -0.3 .
1 82 THR 4 12 21 9 42.9 0.8 .
1 83 ALA 3 3 17 2 11.8 -1.3 >sigma
1 84 HIS 6 0 7 0 0.0 -2.0 >sigma
1 85 SER 4 1 9 0 0.0 -2.0 >sigma
1 86 ASP 4 4 19 3 15.8 -1.0 >sigma
1 87 LEU 7 9 16 5 31.3 0.0 .
1 88 ASP 4 16 22 10 45.5 1.0 .
1 89 ALA 3 11 35 7 20.0 -0.7 .
1 90 ALA 3 8 24 8 33.3 0.2 .
1 91 VAL 5 16 28 9 32.1 0.1 .
1 92 SER 4 9 38 9 23.7 -0.5 .
1 93 ALA 3 12 33 10 30.3 -0.0 .
1 94 TYR 6 9 27 4 14.8 -1.1 >sigma
1 95 GLN 7 12 20 8 40.0 0.6 .
1 96 GLN 7 13 37 10 27.0 -0.3 .
1 97 GLY 3 5 28 4 14.3 -1.1 >sigma
1 98 ALA 3 11 34 8 23.5 -0.5 .
1 99 PHE 7 6 36 4 11.1 -1.3 >sigma
1 100 ASP 4 10 31 7 22.6 -0.6 .
1 101 TYR 6 15 56 11 19.6 -0.7 .
1 102 LEU 7 29 77 18 23.4 -0.5 .
1 103 PRO 5 10 26 8 30.8 -0.0 .
1 104 LYS 7 6 20 5 25.0 -0.4 .
1 105 PRO 5 0 11 0 0.0 -2.0 >sigma
1 106 PHE 7 22 46 12 26.1 -0.3 .
1 107 ASP 4 14 22 14 63.6 2.2 >sigma
1 108 ILE 6 25 39 18 46.2 1.0 >sigma
1 109 ASP 4 13 21 11 52.4 1.4 >sigma
1 110 GLU 5 15 25 13 52.0 1.4 >sigma
1 111 ALA 3 15 39 14 35.9 0.3 .
1 112 VAL 5 25 59 22 37.3 0.4 .
1 113 ALA 3 15 22 14 63.6 2.2 >sigma
1 114 LEU 7 24 58 17 29.3 -0.1 .
1 115 VAL 5 20 55 10 18.2 -0.8 .
1 116 GLU 5 18 27 14 51.9 1.4 >sigma
1 117 ARG 7 14 32 10 31.3 0.0 .
1 118 ALA 3 16 39 12 30.8 -0.0 .
1 119 ILE 6 15 41 11 26.8 -0.3 .
1 120 SER 4 9 16 7 43.8 0.8 .
1 121 HIS 6 6 19 5 26.3 -0.3 .
1 122 TYR 6 7 21 5 23.8 -0.5 .
1 123 GLN 7 6 12 5 41.7 0.7 .
1 124 GLU 5 2 3 2 66.7 2.4 >sigma
stop_
save_
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