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 |
|
|
445577 |
2kk1   |
16349 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kk1
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 135
_NOE_completeness_stats.Total_atom_count 2043
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 715
_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 70.6
_NOE_completeness_stats.Constraint_unexpanded_count 4065
_NOE_completeness_stats.Constraint_count 4065
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1919
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 98
_NOE_completeness_stats.Constraint_intraresidue_count 668
_NOE_completeness_stats.Constraint_surplus_count 287
_NOE_completeness_stats.Constraint_observed_count 3012
_NOE_completeness_stats.Constraint_expected_count 1736
_NOE_completeness_stats.Constraint_matched_count 1226
_NOE_completeness_stats.Constraint_unmatched_count 1786
_NOE_completeness_stats.Constraint_exp_nonobs_count 510
_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 958 658 448 68.1 -0.4 .
medium-range 1171 508 398 78.3 1.0 >sigma
long-range 883 570 380 66.7 -0.6 .
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 20 18 0 1 2 5 4 2 2 1 . 1 90.0 90.0
shell 2.00 2.50 172 160 0 6 21 37 47 24 19 1 . 5 93.0 92.7
shell 2.50 3.00 366 313 0 0 8 60 120 73 19 11 . 22 85.5 88.0
shell 3.00 3.50 414 285 0 0 4 24 68 83 53 29 . 24 68.8 79.8
shell 3.50 4.00 764 450 0 0 0 9 56 134 123 79 . 49 58.9 70.6
shell 4.00 4.50 1139 594 0 0 0 0 16 83 171 143 . 181 52.2 63.3
shell 4.50 5.00 1548 509 0 0 0 0 0 20 76 156 . 257 32.9 52.7
shell 5.00 5.50 1878 340 0 0 0 0 0 0 9 57 . 274 18.1 42.4
shell 5.50 6.00 2189 211 0 0 0 0 0 0 0 3 . 208 9.6 33.9
shell 6.00 6.50 2305 97 0 0 0 0 0 0 0 0 . 97 4.2 27.6
shell 6.50 7.00 2638 29 0 0 0 0 0 0 0 0 . 29 1.1 22.4
shell 7.00 7.50 2778 6 0 0 0 0 0 0 0 0 . 6 0.2 18.6
shell 7.50 8.00 2964 0 0 0 0 0 0 0 0 0 . 0 0.0 15.7
shell 8.00 8.50 3259 0 0 0 0 0 0 0 0 0 . 0 0.0 13.4
shell 8.50 9.00 3349 0 0 0 0 0 0 0 0 0 . 0 0.0 11.7
sums . . 25783 3012 0 7 35 135 311 419 472 480 . 1,153 . .
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 0 4 0 0.0 -3.6 >sigma
1 2 GLY 3 0 7 0 0.0 -3.6 >sigma
1 3 HIS 6 1 5 1 20.0 -2.6 >sigma
1 4 HIS 6 1 6 1 16.7 -2.8 >sigma
1 5 HIS 6 0 8 0 0.0 -3.6 >sigma
1 6 HIS 6 1 7 1 14.3 -2.9 >sigma
1 7 HIS 6 2 6 2 33.3 -1.9 >sigma
1 8 HIS 6 6 5 3 60.0 -0.5 .
1 9 SER 4 10 5 5 100.0 1.6 >sigma
1 10 HIS 6 9 6 5 83.3 0.7 .
1 11 MET 6 12 6 5 83.3 0.7 .
1 12 ALA 3 13 5 5 100.0 1.6 >sigma
1 13 ASN 6 12 6 6 100.0 1.6 >sigma
1 14 GLY 3 9 7 5 71.4 0.1 .
1 15 ALA 3 9 6 4 66.7 -0.1 .
1 16 ALA 3 7 8 7 87.5 1.0 .
1 17 GLY 3 8 9 7 77.8 0.4 .
1 18 THR 4 15 12 8 66.7 -0.1 .
1 19 LYS 7 23 17 13 76.5 0.4 .
1 20 VAL 5 36 16 12 75.0 0.3 .
1 21 ALA 3 13 13 8 61.5 -0.4 .
1 22 LEU 7 13 9 6 66.7 -0.1 .
1 23 ARG 7 19 8 6 75.0 0.3 .
1 24 LYS 7 20 8 7 87.5 1.0 .
1 25 THR 4 15 11 9 81.8 0.7 .
1 26 LYS 7 30 26 19 73.1 0.2 .
1 27 GLN 7 22 19 12 63.2 -0.3 .
1 28 ALA 3 28 19 12 63.2 -0.3 .
1 29 ALA 3 19 19 12 63.2 -0.3 .
1 30 GLU 5 15 14 9 64.3 -0.3 .
1 31 LYS 7 18 19 7 36.8 -1.7 >sigma
1 32 ILE 6 72 51 36 70.6 0.1 .
1 33 SER 4 29 10 8 80.0 0.6 .
1 34 ALA 3 28 24 15 62.5 -0.4 .
1 35 ASP 4 24 18 11 61.1 -0.4 .
1 36 LYS 7 35 22 14 63.6 -0.3 .
1 37 ILE 6 83 50 37 74.0 0.3 .
1 38 SER 4 30 18 14 77.8 0.4 .
1 39 LYS 7 48 33 25 75.8 0.3 .
1 40 GLU 5 32 24 19 79.2 0.5 .
1 41 ALA 3 44 26 22 84.6 0.8 .
1 42 LEU 7 109 59 49 83.1 0.7 .
1 43 LEU 7 80 42 34 81.0 0.6 .
1 44 GLU 5 37 18 15 83.3 0.7 .
1 45 CYS 4 53 22 16 72.7 0.2 .
1 46 ALA 3 59 33 29 87.9 1.0 .
1 47 ASP 4 36 17 14 82.4 0.7 .
1 48 LEU 7 42 27 19 70.4 0.1 .
1 49 LEU 7 72 63 31 49.2 -1.0 >sigma
1 50 SER 4 43 24 19 79.2 0.5 .
1 51 SER 4 23 14 11 78.6 0.5 .
1 52 ALA 3 43 26 18 69.2 0.0 .
1 53 LEU 7 53 56 25 44.6 -1.3 >sigma
1 54 THR 4 27 13 10 76.9 0.4 .
1 55 GLU 5 24 14 11 78.6 0.5 .
1 56 PRO 5 12 18 6 33.3 -1.9 >sigma
1 57 VAL 5 46 33 24 72.7 0.2 .
1 58 PRO 5 27 22 11 50.0 -1.0 >sigma
1 59 ASN 6 51 31 18 58.1 -0.6 .
1 60 SER 4 20 14 10 71.4 0.1 .
1 61 GLN 7 39 34 18 52.9 -0.9 .
1 62 LEU 7 72 50 31 62.0 -0.4 .
1 63 VAL 5 83 46 35 76.1 0.4 .
1 64 ASP 4 33 17 15 88.2 1.0 .
1 65 THR 4 73 29 24 82.8 0.7 .
1 66 GLY 3 41 26 18 69.2 0.0 .
1 67 HIS 6 51 16 13 81.3 0.6 .
1 68 GLN 7 63 31 19 61.3 -0.4 .
1 69 LEU 7 112 61 43 70.5 0.1 .
1 70 LEU 7 98 44 27 61.4 -0.4 .
1 71 ASP 4 39 15 13 86.7 0.9 .
1 72 TYR 6 99 43 34 79.1 0.5 .
1 73 CYS 4 68 28 25 89.3 1.1 >sigma
1 74 SER 4 30 12 9 75.0 0.3 .
1 75 GLY 3 17 14 3 21.4 -2.5 >sigma
1 76 TYR 6 98 47 34 72.3 0.2 .
1 77 VAL 5 108 50 45 90.0 1.1 >sigma
1 78 ASP 4 27 13 10 76.9 0.4 .
1 79 CYS 4 27 10 8 80.0 0.6 .
1 80 ILE 6 115 47 43 91.5 1.2 >sigma
1 81 PRO 5 19 11 8 72.7 0.2 .
1 82 GLN 7 43 18 13 72.2 0.2 .
1 83 THR 4 39 21 15 71.4 0.1 .
1 84 ARG 7 32 15 12 80.0 0.6 .
1 85 ASN 6 64 28 26 92.9 1.2 >sigma
1 86 LYS 7 75 46 36 78.3 0.5 .
1 87 PHE 7 51 24 19 79.2 0.5 .
1 88 ALA 3 52 22 18 81.8 0.7 .
1 89 PHE 7 105 75 57 76.0 0.4 .
1 90 ARG 7 61 32 21 65.6 -0.2 .
1 91 GLU 5 43 22 16 72.7 0.2 .
1 92 ALA 3 71 31 26 83.9 0.8 .
1 93 VAL 5 108 48 35 72.9 0.2 .
1 94 SER 4 33 16 12 75.0 0.3 .
1 95 LYS 7 53 24 15 62.5 -0.4 .
1 96 LEU 7 108 71 41 57.7 -0.6 .
1 97 GLU 5 57 37 25 67.6 -0.1 .
1 98 LEU 7 53 23 17 73.9 0.2 .
1 99 SER 4 50 25 21 84.0 0.8 .
1 100 LEU 7 101 60 41 68.3 -0.0 .
1 101 GLN 7 52 21 15 71.4 0.1 .
1 102 GLU 5 36 22 14 63.6 -0.3 .
1 103 LEU 7 87 73 41 56.2 -0.7 .
1 104 GLN 7 49 32 26 81.3 0.6 .
1 105 VAL 5 44 18 13 72.2 0.2 .
1 106 SER 4 29 11 8 72.7 0.2 .
1 107 SER 4 26 20 9 45.0 -1.3 >sigma
1 108 ALA 3 16 9 3 33.3 -1.9 >sigma
1 109 ALA 3 33 18 13 72.2 0.2 .
1 110 ALA 3 11 7 4 57.1 -0.6 .
1 111 GLY 3 13 13 5 38.5 -1.6 >sigma
1 112 VAL 5 38 23 22 95.7 1.4 >sigma
1 113 PRO 5 29 20 11 55.0 -0.7 .
1 114 GLY 3 26 13 10 76.9 0.4 .
1 115 THR 4 53 28 23 82.1 0.7 .
1 116 ASN 6 69 33 22 66.7 -0.1 .
1 117 PRO 5 31 15 12 80.0 0.6 .
1 118 VAL 5 90 56 41 73.2 0.2 .
1 119 LEU 7 81 53 30 56.6 -0.7 .
1 120 ASN 6 39 15 12 80.0 0.6 .
1 121 ASN 6 54 23 18 78.3 0.5 .
1 122 LEU 7 76 66 34 51.5 -0.9 .
1 123 LEU 7 66 47 33 70.2 0.1 .
1 124 SER 4 32 16 13 81.3 0.6 .
1 125 CYS 4 67 29 25 86.2 0.9 .
1 126 VAL 5 85 58 39 67.2 -0.1 .
1 127 GLN 7 49 28 23 82.1 0.7 .
1 128 GLU 5 53 23 19 82.6 0.7 .
1 129 ILE 6 114 62 49 79.0 0.5 .
1 130 SER 4 56 25 23 92.0 1.2 >sigma
1 131 ASP 4 51 17 12 70.6 0.1 .
1 132 VAL 5 101 54 42 77.8 0.4 .
1 133 VAL 5 101 50 43 86.0 0.9 .
1 134 GLN 7 50 27 19 70.4 0.1 .
1 135 ARG 7 38 27 17 63.0 -0.3 .
stop_
save_
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