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 |
|
|
447445 |
2kpo   |
16562 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kpo
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 110
_NOE_completeness_stats.Total_atom_count 1860
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 647
_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 73.8
_NOE_completeness_stats.Constraint_unexpanded_count 4340
_NOE_completeness_stats.Constraint_count 4340
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2017
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 91
_NOE_completeness_stats.Constraint_intraresidue_count 815
_NOE_completeness_stats.Constraint_surplus_count 351
_NOE_completeness_stats.Constraint_observed_count 3083
_NOE_completeness_stats.Constraint_expected_count 1788
_NOE_completeness_stats.Constraint_matched_count 1319
_NOE_completeness_stats.Constraint_unmatched_count 1764
_NOE_completeness_stats.Constraint_exp_nonobs_count 469
_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 888 505 363 71.9 -1.0 >sigma
medium-range 879 415 311 74.9 0.7 .
long-range 1316 868 645 74.3 0.3 .
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 26 23 0 1 3 8 8 2 0 1 . 0 88.5 88.5
shell 2.00 2.50 182 165 0 1 39 47 41 23 11 2 . 1 90.7 90.4
shell 2.50 3.00 373 324 0 1 8 107 89 65 24 17 . 13 86.9 88.1
shell 3.00 3.50 426 317 0 0 1 19 83 97 61 31 . 25 74.4 82.3
shell 3.50 4.00 781 490 0 0 0 4 47 147 125 77 . 90 62.7 73.8
shell 4.00 4.50 1184 638 0 0 0 0 8 89 181 155 . 205 53.9 65.8
shell 4.50 5.00 1593 537 0 0 0 0 0 15 58 159 . 305 33.7 54.6
shell 5.00 5.50 2015 337 0 0 0 0 0 2 9 44 . 282 16.7 43.0
shell 5.50 6.00 2241 157 0 0 0 0 0 0 1 7 . 149 7.0 33.9
shell 6.00 6.50 2487 70 0 0 0 0 0 0 0 2 . 68 2.8 27.0
shell 6.50 7.00 2970 20 0 0 0 0 0 0 0 0 . 20 0.7 21.6
shell 7.00 7.50 3068 3 0 0 0 0 0 0 0 0 . 3 0.1 17.8
shell 7.50 8.00 3274 2 0 0 0 0 0 0 0 0 . 2 0.1 15.0
shell 8.00 8.50 3673 0 0 0 0 0 0 0 0 0 . 0 0.0 12.7
shell 8.50 9.00 3702 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0
sums . . 27995 3083 0 3 51 185 276 440 470 495 . 1,163 . .
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 49 29 26 89.7 0.9 .
1 2 LEU 7 75 42 30 71.4 0.0 .
1 3 LEU 7 108 51 48 94.1 1.2 >sigma
1 4 TYR 6 97 54 45 83.3 0.6 .
1 5 VAL 5 89 58 39 67.2 -0.2 .
1 6 LEU 7 104 67 45 67.2 -0.2 .
1 7 ILE 6 95 63 44 69.8 -0.0 .
1 8 ILE 6 78 52 40 76.9 0.3 .
1 9 SER 4 52 23 22 95.7 1.2 >sigma
1 10 ASN 6 19 8 5 62.5 -0.4 .
1 11 ASP 4 39 19 16 84.2 0.7 .
1 12 LYS 7 27 19 13 68.4 -0.1 .
1 13 LYS 7 24 14 9 64.3 -0.3 .
1 14 LEU 7 116 56 46 82.1 0.6 .
1 15 ILE 6 90 55 44 80.0 0.5 .
1 16 GLU 5 39 27 17 63.0 -0.4 .
1 17 GLU 5 41 34 20 58.8 -0.6 .
1 18 ALA 3 64 31 23 74.2 0.2 .
1 19 ARG 7 59 36 27 75.0 0.2 .
1 20 LYS 7 29 25 11 44.0 -1.3 >sigma
1 21 MET 6 78 46 37 80.4 0.5 .
1 22 ALA 3 65 34 26 76.5 0.3 .
1 23 GLU 5 32 17 12 70.6 -0.0 .
1 24 LYS 7 32 18 13 72.2 0.1 .
1 25 ALA 3 52 21 17 81.0 0.5 .
1 26 ASN 6 28 9 9 100.0 1.4 >sigma
1 27 LEU 7 81 49 38 77.6 0.3 .
1 28 GLU 5 39 15 15 100.0 1.4 >sigma
1 29 LEU 7 84 55 37 67.3 -0.2 .
1 30 ARG 7 53 31 25 80.6 0.5 .
1 31 THR 4 44 24 20 83.3 0.6 .
1 32 VAL 5 75 55 45 81.8 0.5 .
1 33 LYS 7 31 17 12 70.6 -0.0 .
1 34 THR 4 39 19 15 78.9 0.4 .
1 35 GLU 5 43 21 18 85.7 0.7 .
1 36 ASP 4 37 18 13 72.2 0.1 .
1 37 GLU 5 61 35 29 82.9 0.6 .
1 38 LEU 7 88 70 39 55.7 -0.7 .
1 39 LYS 7 70 40 30 75.0 0.2 .
1 40 LYS 7 54 23 17 73.9 0.2 .
1 41 TYR 6 108 47 37 78.7 0.4 .
1 42 LEU 7 96 71 40 56.3 -0.7 .
1 43 GLU 5 36 22 16 72.7 0.1 .
1 44 GLU 5 42 20 15 75.0 0.2 .
1 45 PHE 7 82 62 45 72.6 0.1 .
1 46 ARG 7 55 37 22 59.5 -0.5 .
1 47 LYS 7 28 17 12 70.6 -0.0 .
1 48 GLU 5 66 26 24 92.3 1.1 >sigma
1 49 SER 4 55 15 13 86.7 0.8 .
1 50 GLN 7 34 16 13 81.3 0.5 .
1 51 ASN 6 55 25 20 80.0 0.5 .
1 52 ILE 6 105 61 45 73.8 0.2 .
1 53 LYS 7 81 39 34 87.2 0.8 .
1 54 VAL 5 81 52 33 63.5 -0.4 .
1 55 LEU 7 118 64 53 82.8 0.6 .
1 56 ILE 6 90 70 44 62.9 -0.4 .
1 57 LEU 7 112 63 48 76.2 0.3 .
1 58 VAL 5 105 67 57 85.1 0.7 .
1 59 SER 4 36 17 14 82.4 0.6 .
1 60 ASN 6 45 24 21 87.5 0.8 .
1 61 ASP 4 29 20 14 70.0 -0.0 .
1 62 GLU 5 27 18 12 66.7 -0.2 .
1 63 GLU 5 67 39 30 76.9 0.3 .
1 64 LEU 7 92 57 42 73.7 0.2 .
1 65 ASP 4 60 21 17 81.0 0.5 .
1 66 LYS 7 64 30 20 66.7 -0.2 .
1 67 ALA 3 58 34 25 73.5 0.1 .
1 68 LYS 7 70 41 31 75.6 0.2 .
1 69 GLU 5 61 28 18 64.3 -0.3 .
1 70 LEU 7 85 54 34 63.0 -0.4 .
1 71 ALA 3 57 35 27 77.1 0.3 .
1 72 GLN 7 53 27 21 77.8 0.4 .
1 73 LYS 7 39 24 16 66.7 -0.2 .
1 74 MET 6 83 43 30 69.8 -0.0 .
1 75 GLU 5 27 11 10 90.9 1.0 .
1 76 ILE 6 113 52 42 80.8 0.5 .
1 77 ASP 4 34 8 7 87.5 0.8 .
1 78 VAL 5 66 37 25 67.6 -0.1 .
1 79 ARG 7 40 26 22 84.6 0.7 .
1 80 THR 4 77 32 30 93.8 1.1 >sigma
1 81 ARG 7 66 33 26 78.8 0.4 .
1 82 LYS 7 63 42 33 78.6 0.4 .
1 83 VAL 5 94 55 47 85.5 0.7 .
1 84 THR 4 29 16 12 75.0 0.2 .
1 85 SER 4 41 21 15 71.4 0.0 .
1 86 PRO 5 52 35 26 74.3 0.2 .
1 87 ASP 4 36 19 13 68.4 -0.1 .
1 88 GLU 5 65 36 28 77.8 0.4 .
1 89 ALA 3 58 41 29 70.7 0.0 .
1 90 LYS 7 67 43 30 69.8 -0.0 .
1 91 ARG 7 42 23 15 65.2 -0.3 .
1 92 TRP 10 86 45 35 77.8 0.4 .
1 93 ILE 6 94 63 43 68.3 -0.1 .
1 94 LYS 7 47 32 22 68.8 -0.1 .
1 95 GLU 5 38 24 20 83.3 0.6 .
1 96 PHE 7 99 70 60 85.7 0.7 .
1 97 SER 4 47 23 19 82.6 0.6 .
1 98 GLU 5 22 15 7 46.7 -1.2 >sigma
1 99 GLU 5 22 13 9 69.2 -0.1 .
1 100 GLY 3 19 13 10 76.9 0.3 .
1 101 GLY 3 20 17 11 64.7 -0.3 .
1 102 SER 4 13 6 2 33.3 -1.8 >sigma
1 103 LEU 7 23 7 6 85.7 0.7 .
1 104 GLU 5 11 11 4 36.4 -1.7 >sigma
1 105 HIS 6 0 8 0 0.0 -3.5 >sigma
1 106 HIS 6 0 6 0 0.0 -3.5 >sigma
1 107 HIS 6 0 7 0 0.0 -3.5 >sigma
1 108 HIS 6 0 8 0 0.0 -3.5 >sigma
1 109 HIS 6 0 8 0 0.0 -3.5 >sigma
1 110 HIS 6 0 4 0 0.0 -3.5 >sigma
stop_
save_
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