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 |
|
|
439868 |
2k78   |
15913 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k78
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 148
_NOE_completeness_stats.Total_atom_count 2057
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 686
_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 35.0
_NOE_completeness_stats.Constraint_unexpanded_count 1234
_NOE_completeness_stats.Constraint_count 1234
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1684
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 101
_NOE_completeness_stats.Constraint_intraresidue_count 128
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1005
_NOE_completeness_stats.Constraint_expected_count 1684
_NOE_completeness_stats.Constraint_matched_count 590
_NOE_completeness_stats.Constraint_unmatched_count 415
_NOE_completeness_stats.Constraint_exp_nonobs_count 1094
_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 369 496 233 47.0 1.0 >sigma
medium-range 101 218 58 26.6 -0.7 .
long-range 535 970 299 30.8 -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 21 12 0 0 0 4 1 3 1 3 . 0 57.1 57.1
shell 2.00 2.50 229 139 1 2 22 46 33 18 10 7 . 0 60.7 60.4
shell 2.50 3.00 299 129 0 5 10 22 37 30 17 8 . 0 43.1 51.0
shell 3.00 3.50 421 143 0 0 7 18 29 37 25 27 . 0 34.0 43.6
shell 3.50 4.00 714 167 0 0 4 16 32 43 37 34 . 1 23.4 35.0
shell 4.00 4.50 1261 175 0 0 0 5 21 49 58 42 . 0 13.9 26.0
shell 4.50 5.00 1592 134 0 0 0 0 3 31 56 44 . 0 8.4 19.8
shell 5.00 5.50 1749 68 0 0 0 0 0 8 23 37 . 0 3.9 15.4
shell 5.50 6.00 2188 36 0 0 0 0 0 1 6 28 . 1 1.6 11.8
shell 6.00 6.50 2380 1 0 0 0 0 0 0 0 1 . 0 0.0 9.3
shell 6.50 7.00 2636 1 0 0 0 0 0 0 0 1 . 0 0.0 7.4
shell 7.00 7.50 2912 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.50 8.00 2959 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.00 8.50 3398 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 3394 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 26153 1005 1 7 43 111 156 220 233 232 . 2 . .
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 22 SER 4 2 5 2 40.0 0.2 .
1 23 ALA 3 2 11 2 18.2 -1.1 >sigma
1 24 ASN 6 2 6 1 16.7 -1.1 >sigma
1 25 ALA 3 6 9 4 44.4 0.4 .
1 26 ALA 3 7 9 5 55.6 1.0 >sigma
1 27 ASP 4 13 21 7 33.3 -0.2 .
1 28 SER 4 15 19 8 42.1 0.3 .
1 29 GLY 3 8 12 3 25.0 -0.7 .
1 30 THR 4 31 21 14 66.7 1.6 >sigma
1 31 LEU 7 39 62 25 40.3 0.2 .
1 32 ASN 6 11 18 6 33.3 -0.2 .
1 33 TYR 6 27 52 15 28.8 -0.5 .
1 34 GLU 5 19 25 11 44.0 0.4 .
1 35 VAL 5 34 42 19 45.2 0.5 .
1 36 TYR 6 26 41 14 34.1 -0.2 .
1 37 LYS 7 23 47 12 25.5 -0.6 .
1 38 TYR 6 16 34 10 29.4 -0.4 .
1 39 ASN 6 6 11 6 54.5 1.0 .
1 40 THR 4 17 22 15 68.2 1.7 >sigma
1 41 ASN 6 6 7 5 71.4 1.9 >sigma
1 42 ASP 4 12 13 5 38.5 0.1 .
1 43 THR 4 19 34 13 38.2 0.1 .
1 44 SER 4 11 22 3 13.6 -1.3 >sigma
1 45 ILE 6 0 31 0 0.0 -2.1 >sigma
1 46 ALA 3 14 32 9 28.1 -0.5 .
1 47 ASN 6 18 26 12 46.2 0.5 .
1 48 ASP 4 6 11 2 18.2 -1.1 >sigma
1 49 TYR 6 0 25 0 0.0 -2.1 >sigma
1 50 PHE 7 3 23 3 13.0 -1.3 >sigma
1 51 ASN 6 2 12 2 16.7 -1.1 >sigma
1 52 LYS 7 1 19 0 0.0 -2.1 >sigma
1 53 PRO 5 21 27 12 44.4 0.4 .
1 54 ALA 3 28 30 14 46.7 0.5 .
1 55 LYS 7 17 32 8 25.0 -0.7 .
1 56 TYR 6 40 58 27 46.6 0.5 .
1 57 ILE 6 32 47 20 42.6 0.3 .
1 58 LYS 7 26 64 15 23.4 -0.8 .
1 59 LYS 7 10 30 5 16.7 -1.1 >sigma
1 60 ASN 6 7 10 2 20.0 -1.0 .
1 61 GLY 3 6 7 2 28.6 -0.5 .
1 62 LYS 7 9 34 5 14.7 -1.2 >sigma
1 63 LEU 7 32 60 21 35.0 -0.1 .
1 64 TYR 6 19 43 11 25.6 -0.6 .
1 65 VAL 5 26 40 13 32.5 -0.3 .
1 66 GLN 7 25 45 15 33.3 -0.2 .
1 67 ILE 6 40 48 20 41.7 0.3 .
1 68 THR 4 18 19 10 52.6 0.9 .
1 69 VAL 5 19 40 15 37.5 0.0 .
1 70 ASN 6 12 13 7 53.8 0.9 .
1 71 HIS 6 4 18 3 16.7 -1.1 >sigma
1 72 SER 4 0 10 0 0.0 -2.1 >sigma
1 73 HIS 6 0 11 0 0.0 -2.1 >sigma
1 74 TRP 10 6 31 4 12.9 -1.3 >sigma
1 75 ILE 6 10 37 5 13.5 -1.3 >sigma
1 76 THR 4 20 27 11 40.7 0.2 .
1 77 GLY 3 7 20 6 30.0 -0.4 .
1 78 MET 6 14 37 5 13.5 -1.3 >sigma
1 79 SER 4 17 21 9 42.9 0.3 .
1 80 ILE 6 45 55 25 45.5 0.5 .
1 81 GLU 5 19 24 12 50.0 0.7 .
1 82 GLY 3 6 9 3 33.3 -0.2 .
1 83 HIS 6 12 14 5 35.7 -0.1 .
1 84 LYS 7 14 10 6 60.0 1.3 >sigma
1 85 GLU 5 6 29 5 17.2 -1.1 >sigma
1 86 ASN 6 10 18 6 33.3 -0.2 .
1 87 ILE 6 13 18 9 50.0 0.7 .
1 88 ILE 6 43 32 21 65.6 1.6 >sigma
1 89 SER 4 21 15 10 66.7 1.6 >sigma
1 90 LYS 7 18 27 9 33.3 -0.2 .
1 91 ASN 6 24 27 13 48.1 0.6 .
1 92 THR 4 15 13 7 53.8 0.9 .
1 93 ALA 3 6 15 3 20.0 -1.0 .
1 94 LYS 7 11 20 7 35.0 -0.1 .
1 95 ASP 4 10 14 4 28.6 -0.5 .
1 96 GLU 5 22 23 12 52.2 0.8 .
1 97 ARG 7 19 44 10 22.7 -0.8 .
1 98 THR 4 34 36 21 58.3 1.2 >sigma
1 99 SER 4 18 28 10 35.7 -0.1 .
1 100 GLU 5 25 31 13 41.9 0.3 .
1 101 PHE 7 25 59 19 32.2 -0.3 .
1 102 GLU 5 8 16 6 37.5 0.0 .
1 103 VAL 5 25 37 13 35.1 -0.1 .
1 104 SER 4 10 9 5 55.6 1.0 >sigma
1 105 LYS 7 28 50 19 38.0 0.0 .
1 106 LEU 7 42 67 25 37.3 0.0 .
1 107 ASN 6 22 22 12 54.5 1.0 .
1 108 GLY 3 14 10 6 60.0 1.3 >sigma
1 109 LYS 7 15 33 8 24.2 -0.7 .
1 110 ILE 6 35 45 18 40.0 0.2 .
1 111 ASP 4 13 12 7 58.3 1.2 >sigma
1 112 GLY 3 13 22 8 36.4 -0.0 .
1 113 LYS 7 10 30 7 23.3 -0.8 .
1 114 ILE 6 32 62 22 35.5 -0.1 .
1 115 ASP 4 15 22 11 50.0 0.7 .
1 116 VAL 5 15 46 11 23.9 -0.7 .
1 117 TYR 6 15 25 10 40.0 0.2 .
1 118 ILE 6 27 48 16 33.3 -0.2 .
1 119 ASP 4 14 15 10 66.7 1.6 >sigma
1 120 GLU 5 13 17 9 52.9 0.9 .
1 121 LYS 7 16 21 12 57.1 1.1 >sigma
1 122 VAL 5 8 25 6 24.0 -0.7 .
1 123 ASN 6 10 6 4 66.7 1.6 >sigma
1 124 GLY 3 10 8 5 62.5 1.4 >sigma
1 125 LYS 7 14 18 9 50.0 0.7 .
1 126 PRO 5 19 16 14 87.5 2.8 >sigma
1 127 PHE 7 10 31 6 19.4 -1.0 .
1 128 LYS 7 7 9 5 55.6 1.0 >sigma
1 129 TYR 6 8 38 6 15.8 -1.2 >sigma
1 130 ASP 4 4 13 4 30.8 -0.4 .
1 131 HIS 6 1 13 1 7.7 -1.6 >sigma
1 132 HIS 6 3 10 2 20.0 -1.0 .
1 133 TYR 6 11 25 6 24.0 -0.7 .
1 134 ASN 6 10 27 8 29.6 -0.4 .
1 135 ILE 6 24 47 16 34.0 -0.2 .
1 136 THR 4 28 35 12 34.3 -0.2 .
1 137 TYR 6 33 49 20 40.8 0.2 .
1 138 LYS 7 19 40 12 30.0 -0.4 .
1 139 PHE 7 26 63 20 31.7 -0.3 .
1 140 ASN 6 21 34 12 35.3 -0.1 .
1 141 GLY 3 14 21 7 33.3 -0.2 .
1 142 PRO 5 17 30 12 40.0 0.2 .
1 143 THR 4 14 17 7 41.2 0.2 .
1 144 ASP 4 10 14 6 42.9 0.3 .
1 145 VAL 5 14 17 8 47.1 0.6 .
1 146 ALA 3 11 8 6 75.0 2.1 >sigma
1 147 GLY 3 5 3 3 100.0 3.5 >sigma
stop_
save_
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