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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437611 |
2k36   |
15740 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k36
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 149
_NOE_completeness_stats.Total_atom_count 2435
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 836
_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 38.6
_NOE_completeness_stats.Constraint_unexpanded_count 2352
_NOE_completeness_stats.Constraint_count 2789
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2662
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 1025
_NOE_completeness_stats.Constraint_surplus_count 262
_NOE_completeness_stats.Constraint_observed_count 1502
_NOE_completeness_stats.Constraint_expected_count 2462
_NOE_completeness_stats.Constraint_matched_count 950
_NOE_completeness_stats.Constraint_unmatched_count 552
_NOE_completeness_stats.Constraint_exp_nonobs_count 1512
_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 641 827 462 55.9 0.9 .
medium-range 542 704 268 38.1 -0.1 .
long-range 319 931 220 23.6 -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 76 45 14 12 12 2 0 1 1 0 . 0 59.2 59.2
shell 2.00 2.50 249 155 32 61 38 9 6 0 1 1 . 2 62.2 61.5
shell 2.50 3.00 451 243 22 91 83 27 11 3 2 2 . 2 53.9 57.1
shell 3.00 3.50 676 243 12 40 112 32 19 12 5 7 . 4 35.9 47.2
shell 3.50 4.00 1010 264 3 18 64 77 44 22 10 8 . 18 26.1 38.6
shell 4.00 4.50 1537 245 0 5 24 37 79 42 23 14 . 21 15.9 29.9
shell 4.50 5.00 2002 134 0 2 11 6 26 32 17 10 . 30 6.7 22.1
shell 5.00 5.50 2564 95 0 1 1 3 14 12 33 7 . 24 3.7 16.6
shell 5.50 6.00 2937 46 0 0 1 2 1 6 2 11 . 23 1.6 12.8
shell 6.00 6.50 3255 16 0 0 0 0 0 1 0 2 . 13 0.5 10.1
shell 6.50 7.00 3417 13 0 0 0 0 0 3 1 1 . 8 0.4 8.2
shell 7.00 7.50 3845 1 0 0 0 0 0 0 0 0 . 1 0.0 6.8
shell 7.50 8.00 4234 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.00 8.50 4681 2 0 0 0 0 0 0 0 0 . 2 0.0 4.9
shell 8.50 9.00 4690 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
sums . . 35624 1502 83 230 346 195 200 134 95 63 . 148 . .
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 3 0 0.0 -2.1 >sigma
1 2 ALA 3 0 6 0 0.0 -2.1 >sigma
1 3 THR 4 0 7 0 0.0 -2.1 >sigma
1 4 LYS 7 0 8 0 0.0 -2.1 >sigma
1 5 LEU 7 0 8 0 0.0 -2.1 >sigma
1 6 ASP 4 0 7 0 0.0 -2.1 >sigma
1 7 TYR 6 1 9 1 11.1 -1.5 >sigma
1 8 GLU 5 11 20 7 35.0 -0.1 .
1 9 ASP 4 14 13 7 53.8 0.9 .
1 10 ALA 3 17 22 8 36.4 -0.0 .
1 11 VAL 5 18 20 10 50.0 0.7 .
1 12 PHE 7 33 67 19 28.4 -0.5 .
1 13 TYR 6 21 18 11 61.1 1.4 >sigma
1 14 PHE 7 39 45 22 48.9 0.7 .
1 15 VAL 5 45 47 29 61.7 1.4 >sigma
1 16 ASP 4 19 22 14 63.6 1.5 >sigma
1 17 ASP 4 19 25 10 40.0 0.2 .
1 18 ASP 4 19 28 11 39.3 0.1 .
1 19 LYS 7 21 23 11 47.8 0.6 .
1 20 ILE 6 33 76 24 31.6 -0.3 .
1 21 CYS 4 16 21 9 42.9 0.3 .
1 22 SER 4 16 17 8 47.1 0.6 .
1 23 ARG 7 15 28 9 32.1 -0.3 .
1 24 ASP 4 18 16 11 68.8 1.8 >sigma
1 25 SER 4 24 28 12 42.9 0.3 .
1 26 ILE 6 30 82 17 20.7 -0.9 .
1 27 ILE 6 25 37 14 37.8 0.0 .
1 28 ASP 4 24 21 12 57.1 1.1 >sigma
1 29 LEU 7 52 65 28 43.1 0.3 .
1 30 ILE 6 35 58 20 34.5 -0.1 .
1 31 ASP 4 19 19 11 57.9 1.2 >sigma
1 32 GLU 5 29 37 14 37.8 0.0 .
1 33 TYR 6 33 69 23 33.3 -0.2 .
1 34 ILE 6 22 49 13 26.5 -0.6 .
1 35 THR 4 8 24 7 29.2 -0.4 .
1 36 TRP 10 38 76 24 31.6 -0.3 .
1 37 ARG 7 10 49 8 16.3 -1.2 >sigma
1 38 ASN 6 17 40 13 32.5 -0.3 .
1 39 HIS 6 17 45 13 28.9 -0.5 .
1 40 VAL 5 30 56 24 42.9 0.3 .
1 41 ILE 6 51 56 30 53.6 0.9 .
1 42 VAL 5 36 48 25 52.1 0.9 .
1 43 PHE 7 30 34 18 52.9 0.9 .
1 44 ASN 6 17 15 7 46.7 0.5 .
1 45 LYS 7 25 55 15 27.3 -0.5 .
1 46 ASP 4 16 22 11 50.0 0.7 .
1 47 ILE 6 28 36 21 58.3 1.2 >sigma
1 48 THR 4 16 18 12 66.7 1.7 >sigma
1 49 SER 4 14 19 10 52.6 0.9 .
1 50 CYS 4 11 22 6 27.3 -0.5 .
1 51 GLY 3 12 21 7 33.3 -0.2 .
1 52 ARG 7 22 30 13 43.3 0.4 .
1 53 LEU 7 37 69 21 30.4 -0.4 .
1 54 TYR 6 22 53 17 32.1 -0.3 .
1 55 LYS 7 28 34 17 50.0 0.7 .
1 56 GLU 5 21 45 14 31.1 -0.3 .
1 57 LEU 7 50 66 36 54.5 1.0 .
1 58 MET 6 32 46 23 50.0 0.7 .
1 59 LYS 7 22 38 13 34.2 -0.2 .
1 60 PHE 7 47 76 29 38.2 0.1 .
1 61 ASP 4 25 25 13 52.0 0.8 .
1 62 ASP 4 25 27 17 63.0 1.5 >sigma
1 63 VAL 5 41 51 28 54.9 1.0 >sigma
1 64 ALA 3 40 44 26 59.1 1.2 >sigma
1 65 ILE 6 28 46 18 39.1 0.1 .
1 66 ARG 7 22 21 12 57.1 1.1 >sigma
1 67 TYR 6 23 37 14 37.8 0.0 .
1 68 TYR 6 32 44 24 54.5 1.0 .
1 69 GLY 3 29 16 11 68.8 1.8 >sigma
1 70 ILE 6 32 41 20 48.8 0.7 .
1 71 ASP 4 20 20 14 70.0 1.9 >sigma
1 72 LYS 7 18 33 11 33.3 -0.2 .
1 73 ILE 6 41 68 29 42.6 0.3 .
1 74 ASN 6 31 27 24 88.9 2.9 >sigma
1 75 GLU 5 26 23 11 47.8 0.6 .
1 76 ILE 6 36 58 22 37.9 0.1 .
1 77 VAL 5 32 56 20 35.7 -0.1 .
1 78 GLU 5 15 20 9 45.0 0.5 .
1 79 ALA 3 23 24 14 58.3 1.2 >sigma
1 80 MET 6 25 56 19 33.9 -0.2 .
1 81 SER 4 11 31 8 25.8 -0.6 .
1 82 GLU 5 8 14 6 42.9 0.3 .
1 83 GLY 3 5 10 4 40.0 0.2 .
1 84 ASP 4 6 11 5 45.5 0.5 .
1 85 HIS 6 5 15 4 26.7 -0.6 .
1 86 TYR 6 11 21 10 47.6 0.6 .
1 87 ILE 6 2 20 2 10.0 -1.5 >sigma
1 88 ASN 6 0 10 0 0.0 -2.1 >sigma
1 89 PHE 7 1 8 1 12.5 -1.4 >sigma
1 90 THR 4 6 13 4 30.8 -0.3 .
1 91 LYS 7 6 16 5 31.3 -0.3 .
1 92 VAL 5 3 18 2 11.1 -1.5 >sigma
1 93 HIS 6 1 10 1 10.0 -1.5 >sigma
1 94 ASP 4 8 14 4 28.6 -0.5 .
1 95 GLN 7 22 36 15 41.7 0.3 .
1 96 GLU 5 19 27 15 55.6 1.0 >sigma
1 97 SER 4 15 27 10 37.0 0.0 .
1 98 LEU 7 17 37 11 29.7 -0.4 .
1 99 PHE 7 33 61 26 42.6 0.3 .
1 100 ALA 3 25 36 15 41.7 0.3 .
1 101 THR 4 16 27 10 37.0 0.0 .
1 102 ILE 6 31 73 21 28.8 -0.5 .
1 103 GLY 3 24 28 15 53.6 0.9 .
1 104 ILE 6 29 63 22 34.9 -0.1 .
1 105 CYS 4 23 26 12 46.2 0.5 .
1 106 ALA 3 20 35 14 40.0 0.2 .
1 107 LYS 7 10 32 6 18.8 -1.0 >sigma
1 108 ILE 6 33 56 21 37.5 0.0 .
1 109 THR 4 26 29 15 51.7 0.8 .
1 110 GLU 5 26 38 14 36.8 -0.0 .
1 111 HIS 6 20 25 10 40.0 0.2 .
1 112 TRP 10 27 45 15 33.3 -0.2 .
1 113 GLY 3 24 33 16 48.5 0.6 .
1 114 TYR 6 17 25 12 48.0 0.6 .
1 115 LYS 7 13 25 7 28.0 -0.5 .
1 116 LYS 7 13 18 6 33.3 -0.2 .
1 117 ILE 6 16 51 11 21.6 -0.9 .
1 118 SER 4 9 11 6 54.5 1.0 .
1 119 GLU 5 1 7 1 14.3 -1.3 >sigma
1 120 SER 4 2 7 2 28.6 -0.5 .
1 121 ARG 7 1 7 1 14.3 -1.3 >sigma
1 122 PHE 7 0 9 0 0.0 -2.1 >sigma
1 123 GLN 7 0 8 0 0.0 -2.1 >sigma
1 124 SER 4 0 7 0 0.0 -2.1 >sigma
1 125 LEU 7 0 7 0 0.0 -2.1 >sigma
1 126 GLY 3 1 7 1 14.3 -1.3 >sigma
1 127 ASN 6 1 6 1 16.7 -1.1 >sigma
1 128 ILE 6 0 16 0 0.0 -2.1 >sigma
1 129 THR 4 5 20 3 15.0 -1.2 >sigma
1 130 ASP 4 4 9 3 33.3 -0.2 .
1 131 LEU 7 13 40 10 25.0 -0.7 .
1 132 MET 6 18 56 14 25.0 -0.7 .
1 133 THR 4 21 23 14 60.9 1.3 >sigma
1 134 ASP 4 20 18 12 66.7 1.7 >sigma
1 135 ASP 4 21 16 10 62.5 1.4 >sigma
1 136 ASN 6 33 55 24 43.6 0.4 .
1 137 ILE 6 33 74 22 29.7 -0.4 .
1 138 ASN 6 34 32 15 46.9 0.6 .
1 139 ILE 6 29 46 20 43.5 0.4 .
1 140 LEU 7 36 72 29 40.3 0.2 .
1 141 ILE 6 35 68 24 35.3 -0.1 .
1 142 LEU 7 37 37 22 59.5 1.3 >sigma
1 143 PHE 7 34 57 19 33.3 -0.2 .
1 144 LEU 7 37 85 27 31.8 -0.3 .
1 145 GLU 5 32 44 18 40.9 0.2 .
1 146 LYS 7 20 22 12 54.5 1.0 .
1 147 LYS 7 17 39 11 28.2 -0.5 .
1 148 LEU 7 36 78 23 29.5 -0.4 .
1 149 ASN 6 13 26 6 23.1 -0.8 .
stop_
save_
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