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 |
|
|
518826 |
2lgh   |
17809 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lgh
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 144
_NOE_completeness_stats.Total_atom_count 2193
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 766
_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 50.6
_NOE_completeness_stats.Constraint_unexpanded_count 1689
_NOE_completeness_stats.Constraint_count 1690
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1819
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 123
_NOE_completeness_stats.Constraint_intraresidue_count 325
_NOE_completeness_stats.Constraint_surplus_count 19
_NOE_completeness_stats.Constraint_observed_count 1223
_NOE_completeness_stats.Constraint_expected_count 1801
_NOE_completeness_stats.Constraint_matched_count 912
_NOE_completeness_stats.Constraint_unmatched_count 311
_NOE_completeness_stats.Constraint_exp_nonobs_count 889
_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 430 527 312 59.2 1.0 >sigma
medium-range 224 330 156 47.3 -0.5 .
long-range 569 944 444 47.0 -0.5 .
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 7 5 0 0 0 2 2 1 0 0 . 0 71.4 71.4
shell 2.00 2.50 213 186 0 4 63 63 37 15 1 3 . 0 87.3 86.8
shell 2.50 3.00 330 245 0 0 15 87 90 34 12 4 . 3 74.2 79.3
shell 3.00 3.50 424 202 0 0 1 23 72 65 27 10 . 4 47.6 65.5
shell 3.50 4.00 827 274 0 0 0 11 51 111 57 34 . 10 33.1 50.6
shell 4.00 4.50 1245 198 0 0 0 0 9 69 78 28 . 14 15.9 36.4
shell 4.50 5.00 1691 88 0 0 0 0 0 8 28 35 . 17 5.2 25.3
shell 5.00 5.50 2139 22 0 0 0 0 0 0 3 7 . 12 1.0 17.7
shell 5.50 6.00 2344 3 0 0 0 0 0 0 0 1 . 2 0.1 13.3
shell 6.00 6.50 2597 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 6.50 7.00 2976 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 7.00 7.50 3284 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 7.50 8.00 3518 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.00 8.50 3864 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 4157 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 29616 1223 0 4 79 186 261 303 206 122 . 62 . .
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 14 14 10 71.4 1.2 >sigma
1 2 LYS 7 15 18 10 55.6 0.3 .
1 3 ILE 6 43 48 30 62.5 0.6 .
1 4 SER 4 14 13 9 69.2 1.0 >sigma
1 5 ILE 6 33 60 28 46.7 -0.3 .
1 6 GLU 5 21 27 18 66.7 0.9 .
1 7 ALA 3 25 32 20 62.5 0.6 .
1 8 HIS 6 4 10 4 40.0 -0.6 .
1 9 ILE 6 47 63 37 58.7 0.4 .
1 10 GLU 5 10 8 8 100.0 2.8 >sigma
1 11 GLN 7 33 34 19 55.9 0.3 .
1 12 GLU 5 19 20 13 65.0 0.8 .
1 13 ILE 6 39 49 30 61.2 0.6 .
1 14 GLU 5 15 23 12 52.2 0.1 .
1 15 ALA 3 22 30 17 56.7 0.3 .
1 16 VAL 5 32 54 30 55.6 0.3 .
1 17 TRP 10 38 59 32 54.2 0.2 .
1 18 TRP 10 16 26 14 53.8 0.2 .
1 19 ALA 3 21 31 18 58.1 0.4 .
1 20 TRP 10 24 58 19 32.8 -1.1 >sigma
1 21 ASN 6 10 18 6 33.3 -1.0 >sigma
1 22 ASP 4 13 15 8 53.3 0.1 .
1 23 PRO 5 10 17 10 58.8 0.4 .
1 24 ASP 4 7 10 6 60.0 0.5 .
1 25 CYS 4 15 25 11 44.0 -0.4 .
1 26 ILE 6 13 39 12 30.8 -1.2 >sigma
1 27 ALA 3 12 16 12 75.0 1.4 >sigma
1 28 ARG 7 9 18 8 44.4 -0.4 .
1 29 TRP 10 8 48 8 16.7 -2.0 >sigma
1 30 ASN 6 3 18 3 16.7 -2.0 >sigma
1 31 ALA 3 7 18 7 38.9 -0.7 .
1 32 ALA 3 8 11 6 54.5 0.2 .
1 33 SER 4 12 18 10 55.6 0.3 .
1 34 SER 4 5 8 5 62.5 0.6 .
1 35 ASP 4 6 17 5 29.4 -1.2 >sigma
1 36 TRP 10 25 49 22 44.9 -0.4 .
1 37 HIS 6 7 13 5 38.5 -0.7 .
1 38 THR 4 13 27 12 44.4 -0.4 .
1 39 THR 4 5 12 5 41.7 -0.5 .
1 40 GLY 3 10 14 9 64.3 0.7 .
1 41 SER 4 6 15 6 40.0 -0.6 .
1 42 ARG 7 10 9 6 66.7 0.9 .
1 43 VAL 5 31 42 24 57.1 0.3 .
1 44 ASP 4 21 15 12 80.0 1.6 >sigma
1 45 LEU 7 26 40 23 57.5 0.4 .
1 46 VAL 5 24 21 15 71.4 1.2 >sigma
1 47 VAL 5 26 23 17 73.9 1.3 >sigma
1 48 GLY 3 15 10 6 60.0 0.5 .
1 49 GLY 3 14 19 9 47.4 -0.2 .
1 50 ARG 7 15 18 9 50.0 -0.1 .
1 51 PHE 7 23 52 17 32.7 -1.1 >sigma
1 52 CYS 4 14 17 12 70.6 1.1 >sigma
1 53 HIS 6 10 32 10 31.3 -1.1 >sigma
1 54 HIS 6 8 12 8 66.7 0.9 .
1 55 MET 6 10 32 9 28.1 -1.3 >sigma
1 56 ALA 3 11 21 9 42.9 -0.5 .
1 57 ALA 3 14 20 11 55.0 0.2 .
1 58 LYS 7 4 14 4 28.6 -1.3 >sigma
1 59 ASP 4 3 10 3 30.0 -1.2 >sigma
1 60 GLY 3 6 10 3 30.0 -1.2 >sigma
1 61 SER 4 3 8 3 37.5 -0.8 .
1 62 ALA 3 11 13 7 53.8 0.2 .
1 63 GLY 3 10 14 7 50.0 -0.1 .
1 64 PHE 7 7 13 5 38.5 -0.7 .
1 65 ASP 4 10 10 7 70.0 1.1 >sigma
1 66 PHE 7 9 23 7 30.4 -1.2 >sigma
1 67 THR 4 13 15 10 66.7 0.9 .
1 68 GLY 3 10 15 9 60.0 0.5 .
1 69 THR 4 27 26 18 69.2 1.0 >sigma
1 70 PHE 7 53 59 34 57.6 0.4 .
1 71 THR 4 19 20 13 65.0 0.8 .
1 72 ARG 7 25 28 16 57.1 0.3 .
1 73 VAL 5 42 40 31 77.5 1.5 >sigma
1 74 GLU 5 15 20 9 45.0 -0.4 .
1 75 ALA 3 20 18 13 72.2 1.2 >sigma
1 76 PRO 5 16 31 14 45.2 -0.3 .
1 77 THR 4 18 18 8 44.4 -0.4 .
1 78 ARG 7 21 30 15 50.0 -0.1 .
1 79 LEU 7 35 61 24 39.3 -0.7 .
1 80 SER 4 19 20 12 60.0 0.5 .
1 81 PHE 7 38 60 25 41.7 -0.5 .
1 82 VAL 5 32 33 25 75.8 1.4 >sigma
1 83 MET 6 18 29 12 41.4 -0.6 .
1 84 ASP 4 8 10 7 70.0 1.1 >sigma
1 85 ASP 4 8 17 6 35.3 -0.9 .
1 86 GLY 3 8 11 7 63.6 0.7 .
1 87 ARG 7 12 29 8 27.6 -1.3 >sigma
1 88 GLU 5 15 20 12 60.0 0.5 .
1 89 VAL 5 31 47 22 46.8 -0.2 .
1 90 ASP 4 17 13 12 92.3 2.4 >sigma
1 91 VAL 5 31 46 24 52.2 0.1 .
1 92 GLN 7 18 18 11 61.1 0.6 .
1 93 PHE 7 46 64 31 48.4 -0.2 .
1 94 ALA 3 23 14 13 92.9 2.4 >sigma
1 95 SER 4 14 19 12 63.2 0.7 .
1 96 GLU 5 15 17 11 64.7 0.8 .
1 97 PRO 5 6 7 5 71.4 1.2 >sigma
1 98 GLY 3 3 6 2 33.3 -1.0 >sigma
1 99 GLY 3 9 12 7 58.3 0.4 .
1 100 THR 4 32 35 25 71.4 1.2 >sigma
1 101 TRP 10 36 29 21 72.4 1.2 >sigma
1 102 VAL 5 41 53 27 50.9 -0.0 .
1 103 GLN 7 15 21 11 52.4 0.1 .
1 104 GLU 5 23 38 20 52.6 0.1 .
1 105 THR 4 25 26 19 73.1 1.3 >sigma
1 106 PHE 7 33 60 22 36.7 -0.8 .
1 107 ASP 4 17 20 11 55.0 0.2 .
1 108 ALA 3 22 29 15 51.7 0.0 .
1 109 GLU 5 12 17 9 52.9 0.1 .
1 110 THR 4 7 8 5 62.5 0.6 .
1 111 SER 4 5 10 4 40.0 -0.6 .
1 112 HIS 6 11 15 9 60.0 0.5 .
1 113 THR 4 12 14 8 57.1 0.3 .
1 114 PRO 5 15 26 14 53.8 0.2 .
1 115 ALA 3 11 16 9 56.3 0.3 .
1 116 GLN 7 10 15 6 40.0 -0.6 .
1 117 GLN 7 25 40 20 50.0 -0.1 .
1 118 GLN 7 31 40 22 55.0 0.2 .
1 119 ALA 3 15 16 11 68.8 1.0 >sigma
1 120 GLY 3 8 13 6 46.2 -0.3 .
1 121 TRP 10 15 40 12 30.0 -1.2 >sigma
1 122 GLN 7 22 40 19 47.5 -0.2 .
1 123 GLY 3 7 14 5 35.7 -0.9 .
1 124 ILE 6 17 27 14 51.9 0.0 .
1 125 LEU 7 34 57 27 47.4 -0.2 .
1 126 ASP 4 14 20 11 55.0 0.2 .
1 127 ASN 6 10 18 9 50.0 -0.1 .
1 128 PHE 7 18 69 17 24.6 -1.5 >sigma
1 129 LYS 7 29 47 22 46.8 -0.2 .
1 130 ARG 7 14 20 13 65.0 0.8 .
1 131 TYR 6 21 42 19 45.2 -0.3 .
1 132 VAL 5 43 54 31 57.4 0.4 .
1 133 GLU 5 19 23 13 56.5 0.3 .
1 134 ALA 3 14 12 8 66.7 0.9 .
1 135 ALA 3 16 16 11 68.8 1.0 >sigma
1 136 GLY 3 9 9 3 33.3 -1.0 >sigma
1 137 LEU 7 22 36 16 44.4 -0.4 .
1 138 GLU 5 5 6 3 50.0 -0.1 .
1 139 HIS 6 0 5 0 0.0 -2.9 >sigma
1 140 HIS 6 0 5 0 0.0 -2.9 >sigma
1 141 HIS 6 0 7 0 0.0 -2.9 >sigma
1 142 HIS 6 0 8 0 0.0 -2.9 >sigma
1 143 HIS 6 1 8 1 12.5 -2.2 >sigma
1 144 HIS 6 1 4 1 25.0 -1.5 >sigma
stop_
save_
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