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 |
|
|
518403 |
2l9m   |
17478 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l9m
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 132
_NOE_completeness_stats.Total_atom_count 2147
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 758
_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 48.7
_NOE_completeness_stats.Constraint_unexpanded_count 2211
_NOE_completeness_stats.Constraint_count 2211
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1606
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 232
_NOE_completeness_stats.Constraint_surplus_count 276
_NOE_completeness_stats.Constraint_observed_count 1703
_NOE_completeness_stats.Constraint_expected_count 1462
_NOE_completeness_stats.Constraint_matched_count 712
_NOE_completeness_stats.Constraint_unmatched_count 991
_NOE_completeness_stats.Constraint_exp_nonobs_count 750
_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 553 629 343 54.5 1.0 >sigma
medium-range 615 479 217 45.3 -0.3 .
long-range 535 354 152 42.9 -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 6 5 0 0 2 0 0 1 0 0 . 2 83.3 83.3
shell 2.00 2.50 79 45 0 0 8 9 4 4 5 3 . 12 57.0 58.8
shell 2.50 3.00 316 201 0 0 20 68 24 9 11 13 . 56 63.6 62.6
shell 3.00 3.50 373 174 0 0 13 38 16 13 7 20 . 67 46.6 54.9
shell 3.50 4.00 688 287 0 0 0 54 52 17 17 14 . 133 41.7 48.7
shell 4.00 4.50 1097 265 0 0 0 1 23 27 16 34 . 164 24.2 38.2
shell 4.50 5.00 1439 235 0 0 0 0 1 26 15 20 . 173 16.3 30.3
shell 5.00 5.50 1899 179 0 0 0 0 0 3 10 27 . 139 9.4 23.6
shell 5.50 6.00 2209 127 0 0 0 0 0 0 2 11 . 114 5.7 18.7
shell 6.00 6.50 2467 63 0 0 0 0 0 0 0 1 . 62 2.6 15.0
shell 6.50 7.00 2595 56 0 0 0 0 0 0 0 0 . 56 2.2 12.4
shell 7.00 7.50 2727 29 0 0 0 0 0 0 0 0 . 29 1.1 10.5
shell 7.50 8.00 3055 17 0 0 0 0 0 0 0 0 . 17 0.6 8.9
shell 8.00 8.50 3146 8 0 0 0 0 0 0 0 0 . 8 0.3 7.7
shell 8.50 9.00 3253 6 0 0 0 0 0 0 0 0 . 6 0.2 6.7
sums . . 25349 1697 0 0 43 170 120 100 83 143 . 1,038 . .
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 GLY 3 0 2 0 0.0 -2.1 >sigma
1 2 SER 4 0 6 0 0.0 -2.1 >sigma
1 3 HIS 6 0 8 0 0.0 -2.1 >sigma
1 4 MET 6 1 8 1 12.5 -1.5 >sigma
1 5 LEU 7 5 8 2 25.0 -1.0 .
1 6 ASN 6 6 8 3 37.5 -0.4 .
1 7 ALA 3 6 9 2 22.2 -1.1 >sigma
1 8 GLU 5 1 8 1 12.5 -1.5 >sigma
1 9 ASP 4 5 10 4 40.0 -0.3 .
1 10 GLU 5 6 12 4 33.3 -0.6 .
1 11 LYS 7 2 11 2 18.2 -1.3 >sigma
1 12 ARG 7 2 11 2 18.2 -1.3 >sigma
1 13 GLU 5 2 10 1 10.0 -1.7 >sigma
1 14 GLU 5 0 10 0 0.0 -2.1 >sigma
1 15 GLU 5 1 9 1 11.1 -1.6 >sigma
1 16 LYS 7 3 8 3 37.5 -0.4 .
1 17 GLU 5 2 8 2 25.0 -1.0 .
1 18 LYS 7 1 8 1 12.5 -1.5 >sigma
1 19 GLN 7 5 9 3 33.3 -0.6 .
1 20 ALA 3 9 10 3 30.0 -0.7 .
1 21 GLU 5 1 8 1 12.5 -1.5 >sigma
1 22 GLU 5 0 8 0 0.0 -2.1 >sigma
1 23 MET 6 11 9 1 11.1 -1.6 >sigma
1 24 ALA 3 24 19 9 47.4 0.1 .
1 25 SER 4 15 15 7 46.7 0.0 .
1 26 ASP 4 12 10 6 60.0 0.6 .
1 27 ASP 4 25 23 11 47.8 0.1 .
1 28 LEU 7 45 34 12 35.3 -0.5 .
1 29 SER 4 18 17 10 58.8 0.6 .
1 30 LEU 7 56 29 18 62.1 0.7 .
1 31 ILE 6 70 40 22 55.0 0.4 .
1 32 ARG 7 24 22 12 54.5 0.4 .
1 33 LYS 7 23 19 12 63.2 0.8 .
1 34 ASN 6 64 28 25 89.3 2.0 >sigma
1 35 ARG 7 22 27 10 37.0 -0.4 .
1 36 MET 6 27 17 10 58.8 0.6 .
1 37 ALA 3 35 22 16 72.7 1.2 >sigma
1 38 LEU 7 32 27 13 48.1 0.1 .
1 39 PHE 7 51 35 24 68.6 1.0 >sigma
1 40 GLN 7 36 27 15 55.6 0.4 .
1 41 GLN 7 34 25 12 48.0 0.1 .
1 42 LEU 7 21 23 9 39.1 -0.3 .
1 43 THR 4 13 9 7 77.8 1.5 >sigma
1 44 CYS 4 29 18 15 83.3 1.7 >sigma
1 45 VAL 5 52 34 21 61.8 0.7 .
1 46 LEU 7 13 21 9 42.9 -0.1 .
1 47 PRO 5 40 32 18 56.3 0.5 .
1 48 ILE 6 52 53 23 43.4 -0.1 .
1 49 LEU 7 46 51 20 39.2 -0.3 .
1 50 ASP 4 22 17 14 82.4 1.7 >sigma
1 51 ASN 6 51 28 21 75.0 1.3 >sigma
1 52 LEU 7 39 45 13 28.9 -0.8 .
1 53 LEU 7 66 34 18 52.9 0.3 .
1 54 LYS 7 19 13 8 61.5 0.7 .
1 55 ALA 3 26 12 7 58.3 0.6 .
1 56 ASN 6 14 32 6 18.8 -1.3 >sigma
1 57 VAL 5 30 27 13 48.1 0.1 .
1 58 ILE 6 50 59 24 40.7 -0.2 .
1 59 ASN 6 43 29 18 62.1 0.7 .
1 60 LYS 7 23 16 13 81.3 1.6 >sigma
1 61 GLN 7 31 22 15 68.2 1.0 >sigma
1 62 GLU 5 31 33 16 48.5 0.1 .
1 63 HIS 6 60 42 26 61.9 0.7 .
1 64 ASP 4 28 17 15 88.2 1.9 >sigma
1 65 ILE 6 29 24 12 50.0 0.2 .
1 66 ILE 6 29 45 9 20.0 -1.2 >sigma
1 67 LYS 7 16 28 9 32.1 -0.6 .
1 68 GLN 7 19 15 11 73.3 1.2 >sigma
1 69 LYS 7 12 12 9 75.0 1.3 >sigma
1 70 THR 4 21 28 8 28.6 -0.8 .
1 71 GLN 7 19 19 7 36.8 -0.4 .
1 72 ILE 6 28 28 8 28.6 -0.8 .
1 73 PRO 5 4 27 3 11.1 -1.6 >sigma
1 74 LEU 7 26 31 5 16.1 -1.4 >sigma
1 75 GLN 7 37 42 12 28.6 -0.8 .
1 76 ALA 3 39 34 21 61.8 0.7 .
1 77 ARG 7 30 28 19 67.9 1.0 .
1 78 GLU 5 29 25 15 60.0 0.6 .
1 79 LEU 7 33 48 14 29.2 -0.8 .
1 80 ILE 6 52 44 24 54.5 0.4 .
1 81 ASP 4 18 16 12 75.0 1.3 >sigma
1 82 THR 4 23 23 14 60.9 0.7 .
1 83 ILE 6 57 48 27 56.3 0.5 .
1 84 LEU 7 25 22 15 68.2 1.0 >sigma
1 85 VAL 5 24 21 11 52.4 0.3 .
1 86 LYS 7 28 50 12 24.0 -1.0 >sigma
1 87 GLY 3 26 17 13 76.5 1.4 >sigma
1 88 ASN 6 53 26 17 65.4 0.9 .
1 89 ALA 3 14 16 4 25.0 -1.0 .
1 90 ALA 3 26 39 13 33.3 -0.6 .
1 91 ALA 3 34 27 15 55.6 0.4 .
1 92 ASN 6 36 22 12 54.5 0.4 .
1 93 ILE 6 44 38 21 55.3 0.4 .
1 94 PHE 7 105 55 36 65.5 0.9 .
1 95 LYS 7 52 52 23 44.2 -0.1 .
1 96 ASN 6 32 23 14 60.9 0.7 .
1 97 CYS 4 28 34 16 47.1 0.0 .
1 98 LEU 7 61 45 17 37.8 -0.4 .
1 99 LYS 7 48 35 21 60.0 0.6 .
1 100 GLU 5 20 15 9 60.0 0.6 .
1 101 ILE 6 59 48 28 58.3 0.6 .
1 102 ASP 4 29 21 12 57.1 0.5 .
1 103 SER 4 17 12 9 75.0 1.3 >sigma
1 104 THR 4 26 16 11 68.8 1.0 >sigma
1 105 LEU 7 56 36 18 50.0 0.2 .
1 106 TYR 6 96 49 32 65.3 0.9 .
1 107 LYS 7 33 21 16 76.2 1.4 >sigma
1 108 ASN 6 40 19 13 68.4 1.0 >sigma
1 109 LEU 7 77 44 28 63.6 0.8 .
1 110 PHE 7 62 48 24 50.0 0.2 .
1 111 VAL 5 27 26 15 57.7 0.5 .
1 112 ASP 4 13 17 9 52.9 0.3 .
1 113 LYS 7 17 11 6 54.5 0.4 .
1 114 ASN 6 16 7 3 42.9 -0.1 .
1 115 MET 6 25 10 7 70.0 1.1 >sigma
1 116 LYS 7 10 7 4 57.1 0.5 .
1 117 TYR 6 20 11 4 36.4 -0.4 .
1 118 ILE 6 24 13 9 69.2 1.1 >sigma
1 119 PRO 5 16 10 6 60.0 0.6 .
1 120 THR 4 16 7 3 42.9 -0.1 .
1 121 GLU 5 4 8 3 37.5 -0.4 .
1 122 ASP 4 3 8 2 25.0 -1.0 .
1 123 VAL 5 6 9 2 22.2 -1.1 >sigma
1 124 SER 4 5 8 2 25.0 -1.0 .
1 125 GLY 3 7 6 3 50.0 0.2 .
1 126 LEU 7 11 6 4 66.7 0.9 .
1 127 SER 4 6 6 1 16.7 -1.3 >sigma
1 128 LEU 7 6 6 1 16.7 -1.3 >sigma
1 129 GLU 5 6 10 2 20.0 -1.2 >sigma
1 130 GLU 5 3 8 1 12.5 -1.5 >sigma
1 131 GLN 7 6 8 4 50.0 0.2 .
1 132 LEU 7 6 5 4 80.0 1.6 >sigma
stop_
save_
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