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 |
|
|
626428 |
6co4   |
25979 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6co4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 172
_NOE_completeness_stats.Total_atom_count 2069
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 729
_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 54.7
_NOE_completeness_stats.Constraint_unexpanded_count 3047
_NOE_completeness_stats.Constraint_count 3047
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2019
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 99
_NOE_completeness_stats.Constraint_intraresidue_count 576
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 2372
_NOE_completeness_stats.Constraint_expected_count 2019
_NOE_completeness_stats.Constraint_matched_count 1104
_NOE_completeness_stats.Constraint_unmatched_count 1268
_NOE_completeness_stats.Constraint_exp_nonobs_count 915
_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 694 500 346 69.2 1.1 >sigma
medium-range 437 322 160 49.7 -0.7 .
long-range 1034 1040 502 48.3 -0.8 .
intermolecular 207 157 96 61.1 0.4 .
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 0 2 20 0 1 0 0 . 0 88.5 88.5
shell 2.00 2.50 264 215 0 0 42 118 1 51 0 2 . 1 81.4 82.1
shell 2.50 3.00 333 220 0 0 4 114 4 89 2 7 . 0 66.1 73.5
shell 3.00 3.50 550 298 0 0 1 89 12 159 2 32 . 3 54.2 64.5
shell 3.50 4.00 846 348 0 0 0 47 8 225 7 54 . 7 41.1 54.7
shell 4.00 4.50 1385 456 0 0 0 5 3 297 14 128 . 9 32.9 45.8
shell 4.50 5.00 1839 392 0 0 0 0 1 174 18 173 . 26 21.3 37.2
shell 5.00 5.50 2124 228 0 0 0 0 0 13 14 169 . 32 10.7 29.6
shell 5.50 6.00 2522 140 0 0 0 0 0 0 1 97 . 42 5.6 23.5
shell 6.00 6.50 2862 38 0 0 0 0 0 0 0 5 . 33 1.3 18.5
shell 6.50 7.00 3075 12 0 0 0 0 0 0 0 0 . 12 0.4 15.0
shell 7.00 7.50 3480 2 0 0 0 0 0 0 0 0 . 2 0.1 12.3
shell 7.50 8.00 3730 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 8.00 8.50 4095 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 8.50 9.00 4511 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
sums . . 31642 2372 0 0 49 393 29 1,009 58 667 . 167 . .
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 24 ASN 6 12 12 4 33.3 -1.2 >sigma
1 25 LYS 7 18 10 7 70.0 0.8 .
1 26 TYR 6 54 40 24 60.0 0.2 .
1 27 LEU 7 53 61 27 44.3 -0.6 .
1 28 VAL 5 60 64 27 42.2 -0.7 .
1 29 GLU 5 45 37 24 64.9 0.5 .
1 30 PHE 7 55 55 30 54.5 -0.0 .
1 31 ARG 7 29 51 15 29.4 -1.4 >sigma
1 32 ALA 3 57 30 24 80.0 1.3 >sigma
1 33 GLY 3 24 19 9 47.4 -0.4 .
1 34 LYS 7 38 41 18 43.9 -0.6 .
1 35 MET 6 63 60 34 56.7 0.1 .
1 36 SER 4 22 12 11 91.7 1.9 >sigma
1 37 LEU 7 50 43 26 60.5 0.3 .
1 38 LYS 7 27 13 11 84.6 1.6 >sigma
1 39 GLY 3 9 7 5 71.4 0.9 .
1 40 THR 4 44 20 15 75.0 1.0 >sigma
1 41 THR 4 39 22 18 81.8 1.4 >sigma
1 42 VAL 5 74 52 37 71.2 0.8 .
1 43 THR 4 40 22 19 86.4 1.7 >sigma
1 44 PRO 5 33 42 23 54.8 -0.0 .
1 45 ASP 4 19 19 9 47.4 -0.4 .
1 46 LYS 7 27 15 11 73.3 1.0 .
1 47 ARG 7 19 14 6 42.9 -0.7 .
1 48 LYS 7 21 38 4 10.5 -2.4 >sigma
1 49 GLY 3 22 24 12 50.0 -0.3 .
1 50 LEU 7 67 57 36 63.2 0.4 .
1 51 VAL 5 69 47 36 76.6 1.1 >sigma
1 52 TYR 6 95 57 38 66.7 0.6 .
1 53 ILE 6 106 79 50 63.3 0.4 .
1 54 GLN 7 54 41 22 53.7 -0.1 .
1 55 GLN 7 52 54 28 51.9 -0.2 .
1 56 THR 4 43 25 14 56.0 0.0 .
1 57 ASP 4 11 9 6 66.7 0.6 .
1 58 ASP 4 21 18 11 61.1 0.3 .
1 59 SER 4 26 11 8 72.7 0.9 .
1 60 LEU 7 52 36 22 61.1 0.3 .
1 61 ILE 6 74 68 34 50.0 -0.3 .
1 62 HIS 6 61 29 22 75.9 1.1 >sigma
1 63 PHE 7 82 58 36 62.1 0.4 .
1 64 CYS 4 37 23 14 60.9 0.3 .
1 65 TRP 10 102 66 44 66.7 0.6 .
1 66 LYS 7 56 55 31 56.4 0.1 .
1 67 ASP 4 40 25 18 72.0 0.9 .
1 68 ARG 7 38 42 13 31.0 -1.3 >sigma
1 69 THR 4 25 13 11 84.6 1.6 >sigma
1 70 SER 4 16 14 11 78.6 1.2 >sigma
1 71 GLY 3 23 16 11 68.8 0.7 .
1 72 ASN 6 24 18 10 55.6 0.0 .
1 73 VAL 5 40 33 20 60.6 0.3 .
1 74 GLU 5 29 24 16 66.7 0.6 .
1 75 ASP 4 25 25 16 64.0 0.5 .
1 76 ASP 4 21 15 11 73.3 1.0 .
1 77 LEU 7 41 34 19 55.9 0.0 .
1 78 ILE 6 52 38 23 60.5 0.3 .
1 79 ILE 6 59 61 34 55.7 0.0 .
1 80 PHE 7 33 25 17 68.0 0.7 .
1 81 PRO 5 13 19 8 42.1 -0.7 .
1 82 ASP 4 17 14 9 64.3 0.5 .
1 83 ASP 4 24 23 12 52.2 -0.2 .
1 84 CYS 4 37 27 15 55.6 0.0 .
1 85 GLU 5 44 42 25 59.5 0.2 .
1 86 PHE 7 64 57 27 47.4 -0.4 .
1 87 LYS 7 35 37 17 45.9 -0.5 .
1 88 ARG 7 23 28 13 46.4 -0.5 .
1 89 VAL 5 45 44 23 52.3 -0.2 .
1 90 PRO 5 5 10 4 40.0 -0.8 .
1 91 GLN 7 14 25 9 36.0 -1.0 >sigma
1 92 CYS 4 16 17 6 35.3 -1.1 >sigma
1 93 PRO 5 2 8 1 12.5 -2.3 >sigma
1 94 SER 4 2 7 0 0.0 -2.9 >sigma
1 95 GLY 3 7 10 0 0.0 -2.9 >sigma
1 96 ARG 7 5 32 3 9.4 -2.4 >sigma
1 97 VAL 5 34 37 16 43.2 -0.6 .
1 98 TYR 6 37 50 19 38.0 -0.9 .
1 99 VAL 5 69 53 37 69.8 0.8 .
1 100 LEU 7 69 64 39 60.9 0.3 .
1 101 LYS 7 50 56 23 41.1 -0.8 .
1 102 PHE 7 74 51 33 64.7 0.5 .
1 103 LYS 7 46 35 21 60.0 0.2 .
1 104 ALA 3 24 14 11 78.6 1.2 >sigma
1 105 GLY 3 13 12 6 50.0 -0.3 .
1 106 SER 4 3 4 1 25.0 -1.6 >sigma
1 107 LYS 7 28 30 14 46.7 -0.5 .
1 108 ARG 7 34 35 17 48.6 -0.4 .
1 109 LEU 7 46 49 25 51.0 -0.2 .
1 110 PHE 7 68 59 36 61.0 0.3 .
1 111 PHE 7 81 60 37 61.7 0.3 .
1 112 TRP 10 74 65 35 53.8 -0.1 .
1 113 MET 6 30 49 14 28.6 -1.4 >sigma
1 114 GLN 7 21 49 8 16.3 -2.1 >sigma
1 115 GLU 5 30 31 14 45.2 -0.5 .
1 116 PRO 5 28 26 18 69.2 0.7 .
1 117 LYS 7 22 20 11 55.0 -0.0 .
1 118 THR 4 20 22 10 45.5 -0.5 .
1 119 ASP 4 18 14 7 50.0 -0.3 .
1 120 GLN 7 21 17 8 47.1 -0.4 .
1 121 ASP 4 20 24 10 41.7 -0.7 .
1 122 GLU 5 27 14 9 64.3 0.5 .
1 123 GLU 5 21 25 11 44.0 -0.6 .
1 124 HIS 6 37 37 13 35.1 -1.1 >sigma
1 125 CYS 4 38 21 14 66.7 0.6 .
1 126 ARG 7 29 16 11 68.8 0.7 .
1 127 LYS 7 48 41 19 46.3 -0.5 .
1 128 VAL 5 64 64 32 50.0 -0.3 .
1 129 ASN 6 46 35 21 60.0 0.2 .
1 130 GLU 5 46 26 20 76.9 1.1 >sigma
1 131 TYR 6 77 64 37 57.8 0.1 .
1 132 LEU 7 75 61 33 54.1 -0.1 .
1 133 ASN 6 40 29 17 58.6 0.2 .
1 134 ASN 6 28 15 11 73.3 1.0 .
1 135 PRO 5 16 30 9 30.0 -1.4 >sigma
1 136 PRO 5 12 22 9 40.9 -0.8 .
2 5 GLN 7 4 7 0 0.0 -2.9 >sigma
2 6 GLU 5 16 21 8 38.1 -0.9 .
2 7 PRO 5 22 22 14 63.6 0.4 .
2 8 GLU 5 9 7 5 71.4 0.9 .
2 9 PRO 5 30 25 17 68.0 0.7 .
2 10 PRO 5 27 26 13 50.0 -0.3 .
2 11 GLU 5 12 11 8 72.7 0.9 .
2 12 PRO 5 32 24 18 75.0 1.0 >sigma
2 13 PHE 7 58 46 24 52.2 -0.2 .
2 14 GLU 5 36 15 14 93.3 2.0 >sigma
2 15 TYR 6 67 45 28 62.2 0.4 .
2 16 ILE 6 49 17 14 82.4 1.4 >sigma
2 17 ASP 4 23 4 4 100.0 2.4 >sigma
2 18 ASP 4 14 3 1 33.3 -1.2 >sigma
stop_
save_
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