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 |
|
|
647288 |
6yi3   |
34511 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6yi3
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 40
_NOE_completeness_stats.Residue_count 140
_NOE_completeness_stats.Total_atom_count 2107
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 746
_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 56.3
_NOE_completeness_stats.Constraint_unexpanded_count 2364
_NOE_completeness_stats.Constraint_count 2364
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1925
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 19
_NOE_completeness_stats.Constraint_intraresidue_count 527
_NOE_completeness_stats.Constraint_surplus_count 202
_NOE_completeness_stats.Constraint_observed_count 1616
_NOE_completeness_stats.Constraint_expected_count 1766
_NOE_completeness_stats.Constraint_matched_count 995
_NOE_completeness_stats.Constraint_unmatched_count 621
_NOE_completeness_stats.Constraint_exp_nonobs_count 771
_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 621 525 361 68.8 1.0 >sigma
medium-range 227 275 141 51.3 -0.5 .
long-range 768 966 493 51.0 -0.5 .
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 9 7 0 3 1 2 1 0 0 0 . 0 77.8 77.8
shell 2.00 2.50 246 186 0 45 75 42 19 4 1 0 . 0 75.6 75.7
shell 2.50 3.00 342 239 0 14 64 79 53 25 4 0 . 0 69.9 72.4
shell 3.00 3.50 453 250 0 1 24 83 89 40 11 2 . 0 55.2 65.0
shell 3.50 4.00 716 313 0 0 0 57 143 81 26 6 . 0 43.7 56.3
shell 4.00 4.50 1160 307 0 0 0 8 90 154 46 9 . 0 26.5 44.5
shell 4.50 5.00 1656 214 0 0 0 0 10 96 82 26 . 0 12.9 33.1
shell 5.00 5.50 1857 86 0 0 0 0 0 3 38 45 . 0 4.6 24.9
shell 5.50 6.00 2158 14 0 0 0 0 0 0 7 7 . 0 0.6 18.8
shell 6.00 6.50 2444 0 0 0 0 0 0 0 0 0 . 0 0.0 14.6
shell 6.50 7.00 2681 0 0 0 0 0 0 0 0 0 . 0 0.0 11.8
shell 7.00 7.50 3044 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6
shell 7.50 8.00 3324 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 8.00 8.50 3600 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.50 9.00 3844 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
sums . . 27534 1616 0 63 164 271 405 403 215 95 . 0 . .
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 1 2 0 0.0 -3.1 >sigma
1 2 ALA 3 3 4 2 50.0 -0.4 .
1 3 MET 6 7 5 4 80.0 1.2 >sigma
1 4 GLY 3 7 6 4 66.7 0.5 .
1 5 LEU 7 7 8 6 75.0 1.0 .
1 6 PRO 5 5 9 4 44.4 -0.7 .
1 7 ASN 6 2 8 2 25.0 -1.7 >sigma
1 8 ASN 6 6 9 5 55.6 -0.1 .
1 9 THR 4 9 15 6 40.0 -0.9 .
1 10 ALA 3 21 18 12 66.7 0.5 .
1 11 SER 4 13 22 10 45.5 -0.6 .
1 12 TRP 10 47 51 27 52.9 -0.2 .
1 13 PHE 7 71 66 45 68.2 0.6 .
1 14 THR 4 32 28 19 67.9 0.6 .
1 15 ALA 3 28 27 20 74.1 0.9 .
1 16 LEU 7 52 56 32 57.1 0.0 .
1 17 THR 4 27 21 12 57.1 0.0 .
1 18 GLN 7 16 28 9 32.1 -1.4 >sigma
1 19 HIS 6 12 12 5 41.7 -0.8 .
1 20 GLY 3 9 9 6 66.7 0.5 .
1 21 LYS 7 9 9 7 77.8 1.1 >sigma
1 22 GLU 5 13 12 11 91.7 1.9 >sigma
1 23 ASP 4 12 16 10 62.5 0.3 .
1 24 LEU 7 55 58 36 62.1 0.3 .
1 25 LYS 7 21 15 11 73.3 0.9 .
1 26 PHE 7 43 53 26 49.1 -0.4 .
1 27 PRO 5 17 20 12 60.0 0.2 .
1 28 ARG 7 14 9 6 66.7 0.5 .
1 29 GLY 3 7 12 3 25.0 -1.7 >sigma
1 30 GLN 7 26 29 16 55.2 -0.1 .
1 31 GLY 3 21 26 15 57.7 0.0 .
1 32 VAL 5 55 45 35 77.8 1.1 >sigma
1 33 PRO 5 47 48 30 62.5 0.3 .
1 34 ILE 6 56 38 32 84.2 1.5 >sigma
1 35 ASN 6 24 34 11 32.4 -1.3 >sigma
1 36 THR 4 17 18 9 50.0 -0.4 .
1 37 ASN 6 12 15 7 46.7 -0.6 .
1 38 SER 4 13 25 10 40.0 -0.9 .
1 39 SER 4 17 15 11 73.3 0.9 .
1 40 PRO 5 8 13 7 53.8 -0.2 .
1 41 ASP 4 18 25 12 48.0 -0.5 .
1 42 ASP 4 24 32 18 56.3 -0.0 .
1 43 GLN 7 39 45 25 55.6 -0.1 .
1 44 ILE 6 70 61 43 70.5 0.7 .
1 45 GLY 3 23 27 13 48.1 -0.5 .
1 46 TYR 6 36 55 20 36.4 -1.1 >sigma
1 47 TYR 6 47 64 30 46.9 -0.6 .
1 48 ARG 7 26 35 15 42.9 -0.8 .
1 49 ARG 7 13 32 10 31.3 -1.4 >sigma
1 50 ALA 3 20 16 10 62.5 0.3 .
1 51 THR 4 7 13 4 30.8 -1.4 >sigma
1 52 ARG 7 9 7 6 85.7 1.5 >sigma
1 53 ARG 7 14 22 9 40.9 -0.9 .
1 54 ILE 6 34 35 24 68.6 0.6 .
1 55 ARG 7 12 11 7 63.6 0.4 .
1 56 GLY 3 13 13 7 53.8 -0.2 .
1 57 GLY 3 5 7 4 57.1 0.0 .
1 58 ASP 4 8 16 6 37.5 -1.1 >sigma
1 59 GLY 3 10 10 5 50.0 -0.4 .
1 60 LYS 7 14 20 9 45.0 -0.7 .
1 61 MET 6 15 24 12 50.0 -0.4 .
1 62 LYS 7 22 25 18 72.0 0.8 .
1 63 ASP 4 12 12 9 75.0 1.0 .
1 64 LEU 7 5 8 5 62.5 0.3 .
1 65 SER 4 5 10 4 40.0 -0.9 .
1 66 PRO 5 4 19 2 10.5 -2.5 >sigma
1 67 ARG 7 19 33 15 45.5 -0.6 .
1 68 TRP 10 61 82 43 52.4 -0.3 .
1 69 TYR 6 37 36 24 66.7 0.5 .
1 70 PHE 7 48 62 35 56.5 -0.0 .
1 71 TYR 6 23 40 13 32.5 -1.3 >sigma
1 72 TYR 6 18 51 14 27.5 -1.6 >sigma
1 73 LEU 7 56 66 37 56.1 -0.1 .
1 74 GLY 3 10 16 6 37.5 -1.1 >sigma
1 75 THR 4 21 28 11 39.3 -1.0 .
1 76 GLY 3 10 11 5 45.5 -0.6 .
1 77 PRO 5 10 12 6 50.0 -0.4 .
1 78 GLU 5 10 13 7 53.8 -0.2 .
1 79 ALA 3 15 15 5 33.3 -1.3 >sigma
1 80 GLY 3 7 7 4 57.1 0.0 .
1 81 LEU 7 32 47 21 44.7 -0.7 .
1 82 PRO 5 13 14 9 64.3 0.4 .
1 83 TYR 6 47 41 33 80.5 1.3 >sigma
1 84 GLY 3 5 14 1 7.1 -2.7 >sigma
1 85 ALA 3 21 20 13 65.0 0.4 .
1 86 ASN 6 10 3 3 100.0 2.3 >sigma
1 87 LYS 7 30 31 15 48.4 -0.5 .
1 88 ASP 4 14 6 5 83.3 1.4 >sigma
1 89 GLY 3 12 18 6 33.3 -1.3 >sigma
1 90 ILE 6 55 50 29 58.0 0.0 .
1 91 ILE 6 68 52 35 67.3 0.6 .
1 92 TRP 10 63 65 40 61.5 0.2 .
1 93 VAL 5 56 49 37 75.5 1.0 .
1 94 ALA 3 27 28 18 64.3 0.4 .
1 95 THR 4 30 25 19 76.0 1.0 >sigma
1 96 GLU 5 19 8 7 87.5 1.6 >sigma
1 97 GLY 3 10 8 4 50.0 -0.4 .
1 98 ALA 3 30 25 15 60.0 0.2 .
1 99 LEU 7 24 29 15 51.7 -0.3 .
1 100 ASN 6 21 10 10 100.0 2.3 >sigma
1 101 THR 4 24 22 16 72.7 0.8 .
1 102 PRO 5 23 15 12 80.0 1.2 >sigma
1 103 LYS 7 26 61 14 23.0 -1.8 >sigma
1 104 ASP 4 16 14 8 57.1 0.0 .
1 105 HIS 6 5 14 4 28.6 -1.5 >sigma
1 106 ILE 6 36 47 21 44.7 -0.7 .
1 107 GLY 3 14 22 8 36.4 -1.1 >sigma
1 108 THR 4 8 15 5 33.3 -1.3 >sigma
1 109 ARG 7 42 56 26 46.4 -0.6 .
1 110 ASN 6 38 20 17 85.0 1.5 >sigma
1 111 PRO 5 22 19 13 68.4 0.6 .
1 112 ALA 3 21 14 10 71.4 0.8 .
1 113 ASN 6 30 21 17 81.0 1.3 >sigma
1 114 ASN 6 34 27 17 63.0 0.3 .
1 115 ALA 3 13 8 7 87.5 1.6 >sigma
1 116 ALA 3 25 24 13 54.2 -0.2 .
1 117 ILE 6 54 36 23 63.9 0.4 .
1 118 VAL 5 36 25 19 76.0 1.0 >sigma
1 119 LEU 7 57 63 38 60.3 0.2 .
1 120 GLN 7 43 28 23 82.1 1.4 >sigma
1 121 LEU 7 50 51 34 66.7 0.5 .
1 122 PRO 5 25 26 21 80.8 1.3 >sigma
1 123 GLN 7 12 8 7 87.5 1.6 >sigma
1 124 GLY 3 7 7 4 57.1 0.0 .
1 125 THR 4 30 36 22 61.1 0.2 .
1 126 THR 4 11 12 7 58.3 0.1 .
1 127 LEU 7 32 46 22 47.8 -0.5 .
1 128 PRO 5 20 24 17 70.8 0.7 .
1 129 LYS 7 11 8 6 75.0 1.0 .
1 130 GLY 3 8 12 4 33.3 -1.3 >sigma
1 131 PHE 7 49 63 39 61.9 0.3 .
1 132 TYR 6 28 21 17 81.0 1.3 >sigma
1 133 ALA 3 17 25 13 52.0 -0.3 .
1 134 GLU 5 21 22 14 63.6 0.4 .
1 135 GLY 3 12 11 8 72.7 0.8 .
1 136 SER 4 15 16 12 75.0 1.0 .
1 137 ARG 7 9 5 4 80.0 1.2 >sigma
1 138 GLY 3 6 6 3 50.0 -0.4 .
1 139 GLY 3 2 6 2 33.3 -1.3 >sigma
1 140 SER 4 1 3 1 33.3 -1.3 >sigma
stop_
save_
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