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 |
|
|
382531 |
1jjr   |
4941 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jjr
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 151
_NOE_completeness_stats.Total_atom_count 884
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 308
_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 47.0
_NOE_completeness_stats.Constraint_unexpanded_count 880
_NOE_completeness_stats.Constraint_count 880
_NOE_completeness_stats.Constraint_exp_unfiltered_count 777
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1
_NOE_completeness_stats.Constraint_intraresidue_count 234
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 645
_NOE_completeness_stats.Constraint_expected_count 777
_NOE_completeness_stats.Constraint_matched_count 365
_NOE_completeness_stats.Constraint_unmatched_count 280
_NOE_completeness_stats.Constraint_exp_nonobs_count 412
_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 215 245 141 57.6 0.7 .
medium-range 225 224 117 52.2 0.3 .
long-range 205 308 107 34.7 -1.0 .
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 14 8 0 0 2 1 1 0 0 1 . 3 57.1 57.1
shell 2.00 2.50 67 48 0 0 4 7 6 3 6 9 . 13 71.6 69.1
shell 2.50 3.00 147 85 0 0 8 24 6 8 13 6 . 20 57.8 61.8
shell 3.00 3.50 200 93 0 0 1 18 9 4 14 3 . 44 46.5 54.7
shell 3.50 4.00 349 131 0 0 0 24 16 4 34 10 . 43 37.5 47.0
shell 4.00 4.50 468 108 0 0 0 0 13 5 30 5 . 55 23.1 38.0
shell 4.50 5.00 732 77 0 0 0 0 0 2 20 3 . 52 10.5 27.8
shell 5.00 5.50 933 62 0 0 0 0 0 0 10 3 . 49 6.6 21.0
shell 5.50 6.00 1022 15 0 0 0 0 0 0 0 1 . 14 1.5 15.9
shell 6.00 6.50 1088 11 0 0 0 0 0 0 0 1 . 10 1.0 12.7
shell 6.50 7.00 1225 4 0 0 0 0 0 0 0 0 . 4 0.3 10.3
shell 7.00 7.50 1224 3 0 0 0 0 0 0 0 0 . 3 0.2 8.6
shell 7.50 8.00 1370 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 8.00 8.50 1425 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.50 9.00 1544 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5
sums . . 11808 645 0 0 15 74 51 26 127 42 . 310 . .
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 98 LYS 7 6 6 3 50.0 0.0 .
1 99 VAL 5 13 11 6 54.5 0.4 .
1 100 GLU 5 14 10 7 70.0 1.6 >sigma
1 101 TYR 6 37 46 24 52.2 0.2 .
1 102 SER 4 15 13 9 69.2 1.5 >sigma
1 103 GLU 5 21 35 17 48.6 -0.1 .
1 104 GLU 5 12 20 9 45.0 -0.3 .
1 105 GLU 5 14 23 11 47.8 -0.1 .
1 106 LEU 7 49 69 32 46.4 -0.2 .
1 107 LYS 7 25 41 15 36.6 -1.0 .
1 108 THR 4 21 21 13 61.9 0.9 .
1 109 HIS 6 39 43 23 53.5 0.3 .
1 110 ILE 6 47 50 22 44.0 -0.4 .
1 111 SER 4 11 15 6 40.0 -0.7 .
1 112 LYS 7 17 20 9 45.0 -0.3 .
1 113 GLY 3 11 13 8 61.5 0.9 .
1 114 THR 4 23 25 15 60.0 0.8 .
1 115 LEU 7 56 75 32 42.7 -0.5 .
1 116 GLY 3 10 17 5 29.4 -1.5 >sigma
1 117 LYS 7 22 21 13 61.9 0.9 .
1 118 PHE 7 37 36 21 58.3 0.7 .
1 119 THR 4 31 20 15 75.0 1.9 >sigma
1 120 VAL 5 33 46 21 45.7 -0.3 .
1 121 PRO 5 19 21 15 71.4 1.7 >sigma
1 122 MET 6 33 30 16 53.3 0.3 .
1 123 LEU 7 53 71 27 38.0 -0.9 .
1 124 LYS 7 30 35 20 57.1 0.6 .
1 125 GLU 5 17 22 10 45.5 -0.3 .
1 126 ALA 3 34 33 19 57.6 0.6 .
1 127 CYS 4 31 29 22 75.9 2.0 >sigma
1 128 ARG 7 15 15 7 46.7 -0.2 .
1 129 ALA 3 20 16 7 43.8 -0.4 .
1 130 TYR 6 30 44 17 38.6 -0.8 .
1 131 GLY 3 10 11 6 54.5 0.4 .
1 132 LEU 7 36 41 19 46.3 -0.2 .
1 133 LYS 7 10 10 6 60.0 0.8 .
1 134 SER 4 20 25 14 56.0 0.5 .
1 135 GLY 3 12 14 3 21.4 -2.1 >sigma
1 136 LEU 7 9 8 3 37.5 -0.9 .
1 137 LYS 7 10 16 4 25.0 -1.8 >sigma
1 138 LYS 7 17 36 9 25.0 -1.8 >sigma
1 139 GLN 7 17 20 9 45.0 -0.3 .
1 140 GLU 5 16 21 7 33.3 -1.2 >sigma
1 141 LEU 7 45 80 26 32.5 -1.3 >sigma
1 142 LEU 7 35 50 20 40.0 -0.7 .
1 143 GLU 5 12 15 8 53.3 0.3 .
1 144 ALA 3 25 28 14 50.0 0.0 .
1 145 LEU 7 40 62 23 37.1 -0.9 .
1 146 THR 4 39 26 19 73.1 1.8 >sigma
1 147 LYS 7 14 20 9 45.0 -0.3 .
1 148 HIS 6 19 22 7 31.8 -1.3 >sigma
1 149 PHE 7 33 40 17 42.5 -0.5 .
1 150 GLN 7 22 14 9 64.3 1.1 >sigma
1 151 ASP 4 3 3 2 66.7 1.3 >sigma
stop_
save_
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