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 |
|
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446190 |
2kle   |
16191 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kle
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 123
_NOE_completeness_stats.Total_atom_count 1136
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 404
_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 80.2
_NOE_completeness_stats.Constraint_unexpanded_count 3887
_NOE_completeness_stats.Constraint_count 3887
_NOE_completeness_stats.Constraint_exp_unfiltered_count 973
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 128
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 231
_NOE_completeness_stats.Constraint_observed_count 3528
_NOE_completeness_stats.Constraint_expected_count 879
_NOE_completeness_stats.Constraint_matched_count 705
_NOE_completeness_stats.Constraint_unmatched_count 2823
_NOE_completeness_stats.Constraint_exp_nonobs_count 174
_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 1062 347 310 89.3 0.9 .
medium-range 1178 275 219 79.6 0.0 .
long-range 1288 257 176 68.5 -0.9 .
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 29 25 2 0 5 1 3 2 1 2 . 4 86.2 86.2
shell 2.00 2.50 99 85 18 22 9 10 6 4 4 2 . 10 85.9 85.9
shell 2.50 3.00 166 137 0 34 14 21 17 9 8 9 . 25 82.5 84.0
shell 3.00 3.50 217 171 0 0 18 39 21 14 22 20 . 37 78.8 81.8
shell 3.50 4.00 368 287 0 0 2 62 37 31 37 36 . 82 78.0 80.2
shell 4.00 4.50 584 431 0 0 0 1 77 86 59 56 . 152 73.8 77.6
shell 4.50 5.00 766 533 0 0 0 0 3 125 99 74 . 232 69.6 74.9
shell 5.00 5.50 824 459 0 0 0 0 0 1 102 112 . 244 55.7 69.7
shell 5.50 6.00 1017 369 0 0 0 0 0 1 1 109 . 258 36.3 61.4
shell 6.00 6.50 1109 170 0 0 0 0 0 0 0 4 . 166 15.3 51.5
shell 6.50 7.00 1212 71 0 0 0 0 0 0 0 0 . 71 5.9 42.8
shell 7.00 7.50 1190 50 0 0 0 0 0 0 0 0 . 50 4.2 36.8
shell 7.50 8.00 1316 35 0 0 0 0 0 0 0 0 . 35 2.7 31.7
shell 8.00 8.50 1354 30 0 0 0 0 0 0 0 0 . 30 2.2 27.8
shell 8.50 9.00 1387 32 0 0 0 0 0 0 0 0 . 32 2.3 24.8
sums . . 11638 2885 20 56 48 134 164 273 333 424 . 1,428 . .
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 51 ASP 4 26 4 3 75.0 -0.7 .
1 52 ILE 6 38 9 8 88.9 0.5 .
1 53 SER 4 54 10 9 90.0 0.6 .
1 54 GLU 5 51 14 11 78.6 -0.4 .
1 55 SER 4 69 18 11 61.1 -1.8 >sigma
1 56 LEU 7 98 18 17 94.4 1.0 .
1 57 ARG 7 121 22 17 77.3 -0.5 .
1 58 GLN 7 235 58 49 84.5 0.1 .
1 59 GLY 3 74 21 17 81.0 -0.2 .
1 60 GLY 3 89 10 9 90.0 0.6 .
1 61 GLY 3 90 13 9 69.2 -1.1 >sigma
1 62 LYS 7 180 51 36 70.6 -1.0 >sigma
1 63 LEU 7 149 34 27 79.4 -0.3 .
1 64 ASN 6 215 58 51 87.9 0.4 .
1 65 PHE 7 166 74 50 67.6 -1.3 >sigma
1 66 ASP 4 94 18 14 77.8 -0.4 .
1 67 GLU 5 170 43 36 83.7 0.1 .
1 68 LEU 7 203 73 54 74.0 -0.7 .
1 69 ARG 7 205 67 41 61.2 -1.8 >sigma
1 70 GLN 7 185 43 35 81.4 -0.1 .
1 71 ASP 4 103 26 16 61.5 -1.8 >sigma
1 72 LEU 7 123 40 28 70.0 -1.1 >sigma
1 73 LYS 7 112 27 22 81.5 -0.1 .
1 74 GLY 3 71 10 9 90.0 0.6 .
1 75 LYS 7 83 47 31 66.0 -1.4 >sigma
1 76 GLY 3 92 19 18 94.7 1.0 >sigma
1 77 HIS 6 58 11 11 100.0 1.5 >sigma
1 78 THR 4 72 20 20 100.0 1.5 >sigma
1 79 ASP 4 72 21 14 66.7 -1.4 >sigma
1 80 ALA 3 70 17 13 76.5 -0.5 .
1 81 GLU 5 109 21 21 100.0 1.5 >sigma
1 82 ILE 6 166 64 54 84.4 0.1 .
1 83 GLU 5 110 33 24 72.7 -0.9 .
1 84 ALA 3 77 14 12 85.7 0.3 .
1 85 ILE 6 122 29 27 93.1 0.9 .
1 86 PHE 7 182 63 56 88.9 0.5 .
1 87 THR 4 92 18 18 100.0 1.5 >sigma
1 88 LYS 7 76 13 13 100.0 1.5 >sigma
1 89 TYR 6 79 19 17 89.5 0.6 .
1 90 ASP 4 118 28 24 85.7 0.3 .
1 91 GLN 7 58 8 8 100.0 1.5 >sigma
1 92 ASP 4 83 18 14 77.8 -0.4 .
1 93 GLY 3 111 22 20 90.9 0.7 .
1 94 ASP 4 96 24 19 79.2 -0.3 .
1 95 GLN 7 208 55 44 80.0 -0.2 .
1 96 GLU 5 152 28 24 85.7 0.3 .
1 97 LEU 7 142 38 26 68.4 -1.2 >sigma
1 98 THR 4 117 29 26 89.7 0.6 .
1 99 GLU 5 103 28 22 78.6 -0.4 .
1 100 HIS 6 85 13 13 100.0 1.5 >sigma
1 101 GLU 5 127 29 27 93.1 0.9 .
1 102 HIS 6 125 23 19 82.6 -0.0 .
1 103 GLN 7 88 16 16 100.0 1.5 >sigma
1 104 GLN 7 94 25 20 80.0 -0.2 .
1 105 MET 6 75 19 13 68.4 -1.2 >sigma
1 106 ARG 7 64 16 9 56.3 -2.2 >sigma
1 107 ASP 4 67 15 13 86.7 0.3 .
1 108 ASP 4 59 10 9 90.0 0.6 .
1 109 LEU 7 59 16 12 75.0 -0.7 .
1 110 GLU 5 69 21 17 81.0 -0.2 .
1 111 LYS 7 64 13 11 84.6 0.2 .
1 112 GLU 5 47 9 6 66.7 -1.4 >sigma
1 113 ARG 7 47 4 4 100.0 1.5 >sigma
1 114 GLU 5 54 6 5 83.3 0.0 .
1 115 ASP 4 43 7 6 85.7 0.3 .
1 116 LEU 7 46 7 7 100.0 1.5 >sigma
1 117 ASP 4 46 8 7 87.5 0.4 .
1 118 LEU 7 39 13 11 84.6 0.2 .
1 119 ASP 4 44 14 11 78.6 -0.4 .
1 120 HIS 6 43 11 7 63.6 -1.6 >sigma
1 121 SER 4 36 6 6 100.0 1.5 >sigma
1 122 SER 4 42 8 5 62.5 -1.7 >sigma
1 123 LEU 7 24 1 1 100.0 1.5 >sigma
stop_
save_
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