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 |
|
|
639212 |
6gq9   |
34281 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6gq9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 161
_NOE_completeness_stats.Total_atom_count 2463
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 846
_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 24.0
_NOE_completeness_stats.Constraint_unexpanded_count 969
_NOE_completeness_stats.Constraint_count 969
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1780
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 163
_NOE_completeness_stats.Constraint_intraresidue_count 1
_NOE_completeness_stats.Constraint_surplus_count 24
_NOE_completeness_stats.Constraint_observed_count 781
_NOE_completeness_stats.Constraint_expected_count 1759
_NOE_completeness_stats.Constraint_matched_count 422
_NOE_completeness_stats.Constraint_unmatched_count 359
_NOE_completeness_stats.Constraint_exp_nonobs_count 1337
_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 225 640 136 21.3 -0.6 .
medium-range 159 363 79 21.8 -0.4 .
long-range 397 756 207 27.4 1.0 >sigma
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 20 14 0 0 5 1 6 0 1 0 . 1 70.0 70.0
shell 2.00 2.50 180 85 0 3 33 2 20 0 16 0 . 11 47.2 49.5
shell 2.50 3.00 305 76 0 0 16 3 28 3 10 0 . 16 24.9 34.7
shell 3.00 3.50 471 102 0 0 5 6 44 9 21 1 . 16 21.7 28.4
shell 3.50 4.00 783 145 0 0 1 0 44 9 47 2 . 42 18.5 24.0
shell 4.00 4.50 1240 138 0 0 0 0 3 17 61 3 . 54 11.1 18.7
shell 4.50 5.00 1926 104 0 0 0 0 0 1 41 2 . 60 5.4 13.5
shell 5.00 5.50 2218 68 0 0 0 0 0 0 8 6 . 54 3.1 10.2
shell 5.50 6.00 2404 44 0 0 0 0 0 0 0 1 . 43 1.8 8.1
shell 6.00 6.50 2829 5 0 0 0 0 0 0 0 0 . 5 0.2 6.3
shell 6.50 7.00 3056 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 7.00 7.50 3267 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 7.50 8.00 3608 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 8.00 8.50 3979 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
shell 8.50 9.00 4100 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
sums . . 30386 781 0 3 60 12 145 39 205 15 . 302 . .
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 -1.1 >sigma
1 2 GLY 3 2 6 2 33.3 0.5 .
1 3 VAL 5 18 28 13 46.4 1.2 >sigma
1 4 PHE 7 29 37 11 29.7 0.3 .
1 5 CYS 4 2 10 1 10.0 -0.6 .
1 6 TYR 6 28 28 17 60.7 1.9 >sigma
1 7 GLU 5 7 12 4 33.3 0.5 .
1 8 ASP 4 6 17 1 5.9 -0.8 .
1 9 GLU 5 6 13 2 15.4 -0.4 .
1 10 ALA 3 9 15 3 20.0 -0.1 .
1 11 THR 4 7 13 2 15.4 -0.4 .
1 12 SER 4 12 16 4 25.0 0.1 .
1 13 VAL 5 8 16 5 31.3 0.4 .
1 14 ILE 6 6 42 3 7.1 -0.8 .
1 15 PRO 5 0 34 0 0.0 -1.1 >sigma
1 16 PRO 5 6 26 2 7.7 -0.7 .
1 17 ALA 3 5 20 3 15.0 -0.4 .
1 18 ARG 7 9 27 1 3.7 -0.9 .
1 19 LEU 7 13 58 6 10.3 -0.6 .
1 20 PHE 7 17 62 11 17.7 -0.2 .
1 21 LYS 7 16 30 9 30.0 0.4 .
1 22 SER 4 14 18 7 38.9 0.8 .
1 23 PHE 7 18 47 9 19.1 -0.2 .
1 24 VAL 5 23 45 14 31.1 0.4 .
1 25 LEU 7 15 25 10 40.0 0.8 .
1 26 ASP 4 17 25 10 40.0 0.8 .
1 27 ALA 3 15 25 8 32.0 0.5 .
1 28 ASP 4 5 13 2 15.4 -0.4 .
1 29 ASN 6 2 16 1 6.3 -0.8 .
1 30 LEU 7 14 36 6 16.7 -0.3 .
1 31 ILE 6 5 26 4 15.4 -0.4 .
1 32 PRO 5 4 23 4 17.4 -0.3 .
1 33 LYS 7 8 19 5 26.3 0.2 .
1 34 VAL 5 7 21 2 9.5 -0.6 .
1 35 ALA 3 0 13 0 0.0 -1.1 >sigma
1 36 PRO 5 0 11 0 0.0 -1.1 >sigma
1 37 GLN 7 0 11 0 0.0 -1.1 >sigma
1 38 HIS 6 0 7 0 0.0 -1.1 >sigma
1 39 PHE 7 0 6 0 0.0 -1.1 >sigma
1 40 THR 4 0 7 0 0.0 -1.1 >sigma
1 41 SER 4 4 9 2 22.2 -0.0 .
1 42 ALA 3 14 18 7 38.9 0.8 .
1 43 GLU 5 5 10 3 30.0 0.4 .
1 44 ASN 6 19 19 9 47.4 1.2 >sigma
1 45 LEU 7 7 28 2 7.1 -0.8 .
1 46 GLU 5 32 24 14 58.3 1.7 >sigma
1 47 GLY 3 23 16 12 75.0 2.6 >sigma
1 48 ASN 6 13 9 8 88.9 3.2 >sigma
1 49 GLY 3 20 16 13 81.3 2.9 >sigma
1 50 GLY 3 22 16 10 62.5 1.9 >sigma
1 51 PRO 5 14 26 9 34.6 0.6 .
1 52 GLY 3 12 12 5 41.7 0.9 .
1 53 THR 4 29 38 20 52.6 1.5 >sigma
1 54 ILE 6 23 48 15 31.3 0.4 .
1 55 LYS 7 8 20 2 10.0 -0.6 .
1 56 LYS 7 8 27 4 14.8 -0.4 .
1 57 ILE 6 14 21 5 23.8 0.1 .
1 58 THR 4 4 9 2 22.2 -0.0 .
1 59 PHE 7 0 8 0 0.0 -1.1 >sigma
1 60 ALA 3 0 8 0 0.0 -1.1 >sigma
1 61 GLU 5 0 8 0 0.0 -1.1 >sigma
1 62 GLY 3 0 8 0 0.0 -1.1 >sigma
1 63 ASN 6 0 7 0 0.0 -1.1 >sigma
1 64 GLU 5 0 9 0 0.0 -1.1 >sigma
1 65 PHE 7 0 10 0 0.0 -1.1 >sigma
1 66 LYS 7 0 9 0 0.0 -1.1 >sigma
1 67 TYR 6 0 9 0 0.0 -1.1 >sigma
1 68 MET 6 5 20 0 0.0 -1.1 >sigma
1 69 LYS 7 7 29 2 6.9 -0.8 .
1 70 HIS 6 9 22 4 18.2 -0.2 .
1 71 LYS 7 17 35 12 34.3 0.6 .
1 72 VAL 5 20 37 10 27.0 0.2 .
1 73 GLU 5 12 15 5 33.3 0.5 .
1 74 GLU 5 4 29 3 10.3 -0.6 .
1 75 ILE 6 21 46 12 26.1 0.2 .
1 76 ASP 4 4 19 2 10.5 -0.6 .
1 77 HIS 6 4 16 2 12.5 -0.5 .
1 78 ALA 3 1 11 0 0.0 -1.1 >sigma
1 79 ASN 6 5 22 3 13.6 -0.4 .
1 80 PHE 7 8 29 4 13.8 -0.4 .
1 81 LYS 7 7 39 4 10.3 -0.6 .
1 82 TYR 6 24 54 17 31.5 0.4 .
1 83 CYS 4 6 21 3 14.3 -0.4 .
1 84 TYR 6 13 39 5 12.8 -0.5 .
1 85 SER 4 6 22 5 22.7 0.0 .
1 86 ILE 6 16 33 9 27.3 0.2 .
1 87 ILE 6 27 37 11 29.7 0.3 .
1 88 GLU 5 18 23 9 39.1 0.8 .
1 89 GLY 3 13 19 8 42.1 0.9 .
1 90 GLY 3 0 10 0 0.0 -1.1 >sigma
1 91 PRO 5 8 8 4 50.0 1.3 >sigma
1 92 LEU 7 32 36 16 44.4 1.1 >sigma
1 93 GLY 3 11 15 4 26.7 0.2 .
1 94 HIS 6 1 9 0 0.0 -1.1 >sigma
1 95 THR 4 15 23 9 39.1 0.8 .
1 96 LEU 7 41 52 23 44.2 1.1 >sigma
1 97 GLU 5 18 20 8 40.0 0.8 .
1 98 LYS 7 19 25 9 36.0 0.7 .
1 99 ILE 6 23 50 15 30.0 0.4 .
1 100 SER 4 10 23 8 34.8 0.6 .
1 101 TYR 6 18 31 9 29.0 0.3 .
1 102 GLU 5 4 23 3 13.0 -0.5 .
1 103 ILE 6 7 50 5 10.0 -0.6 .
1 104 LYS 7 4 34 3 8.8 -0.7 .
1 105 MET 6 8 45 8 17.8 -0.2 .
1 106 ALA 3 9 13 3 23.1 0.0 .
1 107 ALA 3 10 14 7 50.0 1.3 >sigma
1 108 ALA 3 10 17 6 35.3 0.6 .
1 109 PRO 5 0 9 0 0.0 -1.1 >sigma
1 110 HIS 6 0 10 0 0.0 -1.1 >sigma
1 111 GLY 3 1 8 1 12.5 -0.5 .
1 112 GLY 3 5 7 4 57.1 1.7 >sigma
1 113 GLY 3 16 13 10 76.9 2.6 >sigma
1 114 SER 4 15 21 9 42.9 1.0 .
1 115 ILE 6 15 36 7 19.4 -0.2 .
1 116 LEU 7 17 37 7 18.9 -0.2 .
1 117 LYS 7 8 31 4 12.9 -0.5 .
1 118 ILE 6 9 38 5 13.2 -0.5 .
1 119 THR 4 6 27 3 11.1 -0.6 .
1 120 SER 4 9 25 7 28.0 0.3 .
1 121 LYS 7 16 30 8 26.7 0.2 .
1 122 TYR 6 44 56 26 46.4 1.2 >sigma
1 123 HIS 6 24 31 14 45.2 1.1 >sigma
1 124 THR 4 25 30 11 36.7 0.7 .
1 125 LYS 7 17 24 8 33.3 0.5 .
1 126 GLY 3 0 11 0 0.0 -1.1 >sigma
1 127 ASN 6 3 6 2 33.3 0.5 .
1 128 ALA 3 15 17 7 41.2 0.9 .
1 129 SER 4 4 10 2 20.0 -0.1 .
1 130 ILE 6 29 48 22 45.8 1.1 >sigma
1 131 ASN 6 3 13 2 15.4 -0.4 .
1 132 GLU 5 9 15 6 40.0 0.8 .
1 133 GLU 5 1 16 0 0.0 -1.1 >sigma
1 134 GLU 5 8 23 2 8.7 -0.7 .
1 135 ILE 6 22 37 14 37.8 0.7 .
1 136 LYS 7 2 24 0 0.0 -1.1 >sigma
1 137 ALA 3 1 14 0 0.0 -1.1 >sigma
1 138 GLY 3 0 12 0 0.0 -1.1 >sigma
1 139 LYS 7 0 18 0 0.0 -1.1 >sigma
1 140 GLU 5 0 16 0 0.0 -1.1 >sigma
1 141 LYS 7 0 15 0 0.0 -1.1 >sigma
1 142 ALA 3 1 19 0 0.0 -1.1 >sigma
1 143 ALA 3 0 16 0 0.0 -1.1 >sigma
1 144 GLY 3 0 13 0 0.0 -1.1 >sigma
1 145 LEU 7 0 13 0 0.0 -1.1 >sigma
1 146 PHE 7 0 24 0 0.0 -1.1 >sigma
1 147 LYS 7 1 20 1 5.0 -0.9 .
1 148 ALA 3 0 17 0 0.0 -1.1 >sigma
1 149 VAL 5 9 35 5 14.3 -0.4 .
1 150 GLU 5 9 21 4 19.0 -0.2 .
1 151 ALA 3 13 16 7 43.8 1.0 >sigma
1 152 TYR 6 18 26 9 34.6 0.6 .
1 153 LEU 7 11 27 6 22.2 -0.0 .
1 154 LEU 7 14 14 6 42.9 1.0 .
1 155 ALA 3 10 13 8 61.5 1.9 >sigma
1 156 HIS 6 15 10 9 90.0 3.3 >sigma
1 157 PRO 5 8 10 7 70.0 2.3 >sigma
1 158 ASP 4 7 9 5 55.6 1.6 >sigma
1 159 ALA 3 3 10 2 20.0 -0.1 .
1 160 TYR 6 0 7 0 0.0 -1.1 >sigma
1 161 CYS 4 0 6 0 0.0 -1.1 >sigma
stop_
save_
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