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 |
|
|
646142 |
6r5g   |
34384 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6r5g
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 130
_NOE_completeness_stats.Total_atom_count 2039
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 704
_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 72.1
_NOE_completeness_stats.Constraint_unexpanded_count 5454
_NOE_completeness_stats.Constraint_count 6048
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2289
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 83
_NOE_completeness_stats.Constraint_intraresidue_count 1248
_NOE_completeness_stats.Constraint_surplus_count 585
_NOE_completeness_stats.Constraint_observed_count 4132
_NOE_completeness_stats.Constraint_expected_count 2012
_NOE_completeness_stats.Constraint_matched_count 1451
_NOE_completeness_stats.Constraint_unmatched_count 2681
_NOE_completeness_stats.Constraint_exp_nonobs_count 561
_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 1276 506 442 87.4 1.2 >sigma
medium-range 779 334 234 70.1 0.0 .
long-range 1926 1050 709 67.5 -0.2 .
intermolecular 151 122 66 54.1 -1.1 >sigma
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 55 48 12 11 9 3 3 0 0 0 . 0 87.3 87.3
shell 2.00 2.50 257 226 14 59 73 31 24 10 6 2 . 4 87.9 87.8
shell 2.50 3.00 327 262 1 20 55 55 41 40 15 15 . 20 80.1 83.9
shell 3.00 3.50 522 364 0 4 20 41 70 83 59 42 . 45 69.7 77.5
shell 3.50 4.00 851 551 0 0 5 17 57 102 93 104 . 173 64.7 72.1
shell 4.00 4.50 1323 738 0 0 0 5 32 44 81 127 . 449 55.8 65.6
shell 4.50 5.00 1743 694 0 0 0 3 6 26 47 77 . 535 39.8 56.8
shell 5.00 5.50 2096 528 0 0 0 1 2 10 25 41 . 449 25.2 47.5
shell 5.50 6.00 2489 332 0 0 0 0 1 0 10 20 . 301 13.3 38.7
shell 6.00 6.50 2816 211 0 0 0 0 0 0 3 2 . 206 7.5 31.7
shell 6.50 7.00 3096 109 0 0 0 0 0 1 2 4 . 102 3.5 26.1
shell 7.00 7.50 3400 33 0 0 0 0 0 0 1 2 . 30 1.0 21.6
shell 7.50 8.00 3690 18 0 0 0 0 0 0 0 0 . 18 0.5 18.2
shell 8.00 8.50 4087 11 0 0 0 0 0 0 0 0 . 11 0.3 15.4
shell 8.50 9.00 4343 5 0 0 0 0 0 0 0 0 . 5 0.1 13.3
sums . . 31095 4130 27 94 162 156 236 316 342 436 . 2,348 . .
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 GLY 3 4 5 3 60.0 -0.9 .
1 2 PRO 5 7 7 5 71.4 -0.1 .
1 3 MET 6 12 9 6 66.7 -0.5 .
1 4 ALA 3 18 8 6 75.0 0.1 .
1 5 ASP 4 23 12 9 75.0 0.1 .
1 6 PRO 5 52 26 18 69.2 -0.3 .
1 7 THR 4 62 41 22 53.7 -1.4 >sigma
1 8 SER 4 17 9 4 44.4 -2.0 >sigma
1 9 GLU 5 46 28 18 64.3 -0.6 .
1 10 ARG 7 55 21 20 95.2 1.6 >sigma
1 11 TRP 10 141 78 60 76.9 0.3 .
1 12 PHE 7 104 53 40 75.5 0.2 .
1 13 HIS 6 95 40 33 82.5 0.7 .
1 14 GLY 3 26 10 7 70.0 -0.2 .
1 15 HIS 6 26 5 4 80.0 0.5 .
1 16 LEU 7 125 52 38 73.1 0.0 .
1 17 SER 4 49 26 19 73.1 0.0 .
1 18 GLY 3 40 16 11 68.8 -0.3 .
1 19 LYS 7 41 16 12 75.0 0.1 .
1 20 GLU 5 74 33 27 81.8 0.6 .
1 21 ALA 3 105 45 38 84.4 0.8 .
1 22 GLU 5 77 32 30 93.8 1.5 >sigma
1 23 LYS 7 59 25 18 72.0 -0.1 .
1 24 LEU 7 131 63 46 73.0 -0.0 .
1 25 LEU 7 149 85 63 74.1 0.1 .
1 26 THR 4 78 26 22 84.6 0.8 .
1 27 GLU 5 59 20 15 75.0 0.1 .
1 28 LYS 7 68 29 20 69.0 -0.3 .
1 29 GLY 3 66 24 20 83.3 0.7 .
1 30 LYS 7 46 28 16 57.1 -1.1 >sigma
1 31 HIS 6 55 21 14 66.7 -0.5 .
1 32 GLY 3 55 23 18 78.3 0.4 .
1 33 SER 4 98 35 27 77.1 0.3 .
1 34 PHE 7 115 74 41 55.4 -1.3 >sigma
1 35 LEU 7 169 75 51 68.0 -0.4 .
1 36 VAL 5 162 63 55 87.3 1.0 >sigma
1 37 ARG 7 127 71 39 54.9 -1.3 >sigma
1 38 GLU 5 73 23 23 100.0 1.9 >sigma
1 39 SER 4 59 27 21 77.8 0.3 .
1 40 GLN 7 49 20 15 75.0 0.1 .
1 41 SER 4 23 12 10 83.3 0.7 .
1 42 HIS 6 39 21 19 90.5 1.2 >sigma
1 43 PRO 5 21 9 8 88.9 1.1 >sigma
1 44 GLY 3 16 6 6 100.0 1.9 >sigma
1 45 ASP 4 49 21 21 100.0 1.9 >sigma
1 46 PHE 7 110 59 47 79.7 0.5 .
1 47 VAL 5 110 52 33 63.5 -0.7 .
1 48 LEU 7 122 86 47 54.7 -1.3 >sigma
1 49 SER 4 77 35 26 74.3 0.1 .
1 50 VAL 5 128 66 47 71.2 -0.1 .
1 51 ARG 7 104 72 49 68.1 -0.4 .
1 52 THR 4 77 29 18 62.1 -0.8 .
1 53 GLY 3 45 9 8 88.9 1.1 >sigma
1 54 ASP 4 35 11 9 81.8 0.6 .
1 55 ASP 4 39 14 6 42.9 -2.2 >sigma
1 56 LYS 7 38 11 9 81.8 0.6 .
1 57 GLY 3 26 7 6 85.7 0.9 .
1 58 GLU 5 16 8 6 75.0 0.1 .
1 59 SER 4 27 10 4 40.0 -2.4 >sigma
1 60 ASN 6 26 9 4 44.4 -2.0 >sigma
1 61 ASP 4 22 8 6 75.0 0.1 .
1 62 GLY 3 22 8 6 75.0 0.1 .
1 63 LYS 7 35 12 9 75.0 0.1 .
1 64 SER 4 55 23 14 60.9 -0.9 .
1 65 LYS 7 68 20 12 60.0 -0.9 .
1 66 VAL 5 116 53 47 88.7 1.1 >sigma
1 67 THR 4 76 36 29 80.6 0.5 .
1 68 HIS 6 95 31 26 83.9 0.8 .
1 69 VAL 5 114 70 44 62.9 -0.7 .
1 70 MET 6 66 24 18 75.0 0.1 .
1 71 ILE 6 135 77 56 72.7 -0.0 .
1 72 ARG 7 69 31 16 51.6 -1.5 >sigma
1 73 CYS 4 55 19 18 94.7 1.6 >sigma
1 74 GLN 7 40 17 12 70.6 -0.2 .
1 75 GLU 5 32 8 6 75.0 0.1 .
1 76 LEU 7 41 6 6 100.0 1.9 >sigma
1 77 LYS 7 70 25 17 68.0 -0.4 .
1 78 TYR 6 132 58 51 87.9 1.1 >sigma
1 79 ASP 4 69 30 20 66.7 -0.5 .
1 80 VAL 5 84 62 43 69.4 -0.3 .
1 81 GLY 3 35 16 11 68.8 -0.3 .
1 82 GLY 3 25 15 10 66.7 -0.5 .
1 83 GLY 3 17 5 4 80.0 0.5 .
1 84 GLU 5 21 10 8 80.0 0.5 .
1 85 ARG 7 40 30 14 46.7 -1.9 >sigma
1 86 PHE 7 102 41 33 80.5 0.5 .
1 87 ASP 4 31 14 13 92.9 1.4 >sigma
1 88 SER 4 55 25 18 72.0 -0.1 .
1 89 LEU 7 154 84 65 77.4 0.3 .
1 90 THR 4 61 32 30 93.8 1.5 >sigma
1 91 ASP 4 49 21 18 85.7 0.9 .
1 92 LEU 7 145 80 55 68.8 -0.3 .
1 93 VAL 5 121 59 47 79.7 0.5 .
1 94 GLU 5 59 30 23 76.7 0.3 .
1 95 HIS 6 60 27 19 70.4 -0.2 .
1 96 TYR 6 109 57 40 70.2 -0.2 .
1 97 LYS 7 75 46 30 65.2 -0.6 .
1 98 LYS 7 46 19 15 78.9 0.4 .
1 99 ASN 6 45 24 17 70.8 -0.2 .
1 100 PRO 5 46 20 17 85.0 0.9 .
1 101 MET 6 120 69 48 69.6 -0.2 .
1 102 VAL 5 78 37 27 73.0 -0.0 .
1 103 GLU 5 80 47 33 70.2 -0.2 .
1 104 THR 4 62 28 22 78.6 0.4 .
1 105 LEU 7 46 23 13 56.5 -1.2 >sigma
1 106 GLY 3 31 11 10 90.9 1.3 >sigma
1 107 THR 4 72 30 25 83.3 0.7 .
1 108 VAL 5 56 35 26 74.3 0.1 .
1 109 LEU 7 135 81 56 69.1 -0.3 .
1 110 GLN 7 69 29 19 65.5 -0.5 .
1 111 LEU 7 122 71 47 66.2 -0.5 .
1 112 LYS 7 60 32 22 68.8 -0.3 .
1 113 GLN 7 52 37 21 56.8 -1.2 >sigma
1 114 PRO 5 52 29 22 75.9 0.2 .
1 115 LEU 7 140 64 49 76.6 0.3 .
1 116 ASN 6 54 13 13 100.0 1.9 >sigma
1 117 THR 4 59 22 21 95.5 1.6 >sigma
1 118 THR 4 29 16 9 56.3 -1.2 >sigma
1 119 ARG 7 17 4 3 75.0 0.1 .
2 1 GLU 5 2 5 1 20.0 -3.8 >sigma
2 2 GLN 7 8 11 5 45.5 -2.0 >sigma
2 3 THR 4 23 18 14 77.8 0.3 .
2 4 GLU 5 9 4 4 100.0 1.9 >sigma
2 6 ALA 3 32 24 17 70.8 -0.2 .
2 7 THR 4 26 18 10 55.6 -1.2 >sigma
2 8 ILE 6 90 65 41 63.1 -0.7 .
2 9 VAL 5 51 29 21 72.4 -0.0 .
2 10 PHE 7 43 35 17 48.6 -1.7 >sigma
2 11 PRO 5 9 13 6 46.2 -1.9 >sigma
stop_
save_
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