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 |
|
|
557278 |
2m47   |
18989 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m47
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 163
_NOE_completeness_stats.Total_atom_count 2599
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 903
_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 41.5
_NOE_completeness_stats.Constraint_unexpanded_count 1666
_NOE_completeness_stats.Constraint_count 1666
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1887
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 109
_NOE_completeness_stats.Constraint_intraresidue_count 366
_NOE_completeness_stats.Constraint_surplus_count 72
_NOE_completeness_stats.Constraint_observed_count 1119
_NOE_completeness_stats.Constraint_expected_count 1819
_NOE_completeness_stats.Constraint_matched_count 754
_NOE_completeness_stats.Constraint_unmatched_count 365
_NOE_completeness_stats.Constraint_exp_nonobs_count 1065
_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 464 657 308 46.9 1.0 >sigma
medium-range 225 382 146 38.2 -0.5 .
long-range 430 780 300 38.5 -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 7 4 0 0 0 1 0 0 3 0 . 0 57.1 57.1
shell 2.00 2.50 172 113 0 0 0 65 0 0 48 0 . 0 65.7 65.4
shell 2.50 3.00 318 199 0 0 0 53 0 0 144 0 . 2 62.6 63.6
shell 3.00 3.50 455 191 0 0 0 16 0 0 169 0 . 6 42.0 53.3
shell 3.50 4.00 867 247 0 0 0 0 0 0 224 0 . 23 28.5 41.5
shell 4.00 4.50 1302 217 0 0 0 0 0 0 175 0 . 42 16.7 31.1
shell 4.50 5.00 1825 97 0 0 0 0 0 0 54 0 . 43 5.3 21.6
shell 5.00 5.50 2305 43 0 0 0 0 0 0 5 0 . 38 1.9 15.3
shell 5.50 6.00 2674 8 0 0 0 0 0 0 1 0 . 7 0.3 11.3
shell 6.00 6.50 2983 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 6.50 7.00 3254 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 7.00 7.50 3453 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 7.50 8.00 3963 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.00 8.50 4260 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 8.50 9.00 4234 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
sums . . 32072 1119 0 0 0 135 0 0 823 0 . 161 . .
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 4 0 0.0 -2.0 >sigma
1 2 PRO 5 0 6 0 0.0 -2.0 >sigma
1 3 LYS 7 6 7 1 14.3 -1.3 >sigma
1 4 SER 4 8 9 3 33.3 -0.3 .
1 5 LEU 7 24 40 13 32.5 -0.4 .
1 6 THR 4 12 15 7 46.7 0.3 .
1 7 PHE 7 16 42 12 28.6 -0.6 .
1 8 GLU 5 22 17 15 88.2 2.4 >sigma
1 9 ASP 4 15 24 12 50.0 0.5 .
1 10 SER 4 23 19 17 89.5 2.5 >sigma
1 11 ILE 6 33 49 18 36.7 -0.2 .
1 12 ASN 6 27 20 15 75.0 1.8 >sigma
1 13 ILE 6 42 70 25 35.7 -0.2 .
1 14 ALA 3 14 13 7 53.8 0.7 .
1 15 ALA 3 21 29 14 48.3 0.4 .
1 16 PRO 5 18 23 13 56.5 0.8 .
1 17 ILE 6 32 49 21 42.9 0.2 .
1 18 ASN 6 8 16 6 37.5 -0.1 .
1 19 GLN 7 22 34 16 47.1 0.4 .
1 20 VAL 5 36 58 26 44.8 0.3 .
1 21 TYR 6 16 30 11 36.7 -0.2 .
1 22 ALA 3 9 14 6 42.9 0.2 .
1 23 LEU 7 9 33 5 15.2 -1.2 >sigma
1 24 VAL 5 12 35 11 31.4 -0.4 .
1 25 SER 4 2 12 2 16.7 -1.2 >sigma
1 26 ASP 4 2 8 1 12.5 -1.4 >sigma
1 27 ILE 6 8 14 4 28.6 -0.6 .
1 28 THR 4 13 17 9 52.9 0.7 .
1 29 ARG 7 3 9 3 33.3 -0.3 .
1 30 THR 4 1 9 1 11.1 -1.5 >sigma
1 31 GLY 3 4 7 2 28.6 -0.6 .
1 32 GLU 5 3 8 3 37.5 -0.1 .
1 33 TRP 10 3 8 3 37.5 -0.1 .
1 34 SER 4 1 7 1 14.3 -1.3 >sigma
1 35 PRO 5 3 8 1 12.5 -1.4 >sigma
1 36 VAL 5 5 10 2 20.0 -1.0 >sigma
1 37 CYS 4 7 10 4 40.0 0.0 .
1 38 GLU 5 11 24 8 33.3 -0.3 .
1 39 LYS 7 14 15 10 66.7 1.4 >sigma
1 40 CYS 4 10 11 6 54.5 0.7 .
1 41 TRP 10 3 7 3 42.9 0.2 .
1 42 TRP 10 8 18 6 33.3 -0.3 .
1 43 ASP 4 3 13 1 7.7 -1.6 >sigma
1 44 GLU 5 4 16 4 25.0 -0.7 .
1 45 ASP 4 7 13 7 53.8 0.7 .
1 46 GLU 5 5 12 4 33.3 -0.3 .
1 47 GLY 3 3 10 1 10.0 -1.5 >sigma
1 48 PRO 5 3 14 2 14.3 -1.3 >sigma
1 49 VAL 5 14 15 9 60.0 1.0 >sigma
1 50 VAL 5 23 23 15 65.2 1.3 >sigma
1 51 GLY 3 17 12 9 75.0 1.8 >sigma
1 52 ALA 3 24 18 13 72.2 1.6 >sigma
1 53 HIS 6 12 14 8 57.1 0.9 .
1 54 PHE 7 9 17 5 29.4 -0.5 .
1 55 THR 4 13 14 8 57.1 0.9 .
1 56 GLY 3 5 10 5 50.0 0.5 .
1 57 ARG 7 16 30 9 30.0 -0.5 .
1 58 ASN 6 12 12 5 41.7 0.1 .
1 59 VAL 5 20 25 13 52.0 0.6 .
1 60 THR 4 14 15 8 53.3 0.7 .
1 61 PRO 5 4 10 4 40.0 0.0 .
1 62 GLU 5 10 13 7 53.8 0.7 .
1 63 ARG 7 11 10 8 80.0 2.0 >sigma
1 64 THR 4 14 16 12 75.0 1.8 >sigma
1 65 TRP 10 9 10 7 70.0 1.5 >sigma
1 66 GLU 5 13 21 8 38.1 -0.1 .
1 67 THR 4 11 15 8 53.3 0.7 .
1 68 ARG 7 7 12 4 33.3 -0.3 .
1 69 SER 4 11 14 7 50.0 0.5 .
1 70 GLU 5 19 18 13 72.2 1.6 >sigma
1 71 VAL 5 40 47 26 55.3 0.8 .
1 72 ILE 6 28 37 20 54.1 0.7 .
1 73 VAL 5 37 31 20 64.5 1.2 >sigma
1 74 ALA 3 19 26 15 57.7 0.9 .
1 75 GLU 5 19 28 14 50.0 0.5 .
1 76 PRO 5 3 8 3 37.5 -0.1 .
1 77 ASN 6 9 10 4 40.0 0.0 .
1 78 ARG 7 13 21 5 23.8 -0.8 .
1 79 CYS 4 24 22 13 59.1 1.0 .
1 80 PHE 7 10 29 7 24.1 -0.8 .
1 81 GLY 3 12 23 12 52.2 0.6 .
1 82 TRP 10 17 32 16 50.0 0.5 .
1 83 SER 4 17 24 12 50.0 0.5 .
1 84 VAL 5 23 34 20 58.8 1.0 .
1 85 THR 4 10 17 7 41.2 0.1 .
1 86 ASP 4 2 8 2 25.0 -0.7 .
1 87 GLY 3 6 9 1 11.1 -1.5 >sigma
1 88 ASN 6 12 22 7 31.8 -0.4 .
1 89 VAL 5 32 44 25 56.8 0.9 .
1 90 LYS 7 14 38 10 26.3 -0.7 .
1 91 TRP 10 20 40 13 32.5 -0.4 .
1 92 ILE 6 23 38 18 47.4 0.4 .
1 93 TYR 6 17 44 10 22.7 -0.9 .
1 94 SER 4 11 19 7 36.8 -0.2 .
1 95 MET 6 33 44 22 50.0 0.5 .
1 96 GLU 5 14 22 10 45.5 0.3 .
1 97 PRO 5 13 25 9 36.0 -0.2 .
1 98 LEU 7 30 32 18 56.3 0.8 .
1 99 GLU 5 10 10 7 70.0 1.5 >sigma
1 100 GLU 5 13 15 8 53.3 0.7 .
1 101 GLY 3 14 17 11 64.7 1.3 >sigma
1 102 THR 4 25 40 17 42.5 0.1 .
1 103 VAL 5 29 39 20 51.3 0.6 .
1 104 LEU 7 40 69 26 37.7 -0.1 .
1 105 THR 4 26 23 16 69.6 1.5 >sigma
1 106 GLU 5 16 35 11 31.4 -0.4 .
1 107 SER 4 20 20 13 65.0 1.3 >sigma
1 108 TRP 10 27 54 19 35.2 -0.2 .
1 109 GLU 5 11 23 8 34.8 -0.3 .
1 110 PHE 7 12 47 7 14.9 -1.3 >sigma
1 111 THR 4 1 12 1 8.3 -1.6 >sigma
1 112 PRO 5 0 12 0 0.0 -2.0 >sigma
1 113 LYS 7 0 15 0 0.0 -2.0 >sigma
1 114 GLY 3 7 15 4 26.7 -0.7 .
1 115 GLN 7 2 24 1 4.2 -1.8 >sigma
1 116 ARG 7 1 17 1 5.9 -1.7 >sigma
1 117 PHE 7 11 25 10 40.0 0.0 .
1 118 PHE 7 10 26 8 30.8 -0.5 .
1 119 HIS 6 3 18 3 16.7 -1.2 >sigma
1 120 ASP 4 7 10 7 70.0 1.5 >sigma
1 121 LYS 7 13 22 10 45.5 0.3 .
1 122 PHE 7 10 28 9 32.1 -0.4 .
1 123 GLY 3 3 11 3 27.3 -0.6 .
1 124 ASP 4 2 9 1 11.1 -1.5 >sigma
1 125 LYS 7 7 21 6 28.6 -0.6 .
1 126 SER 4 11 22 6 27.3 -0.6 .
1 127 ILE 6 11 17 9 52.9 0.7 .
1 128 GLU 5 15 17 10 58.8 1.0 .
1 129 GLU 5 8 23 8 34.8 -0.3 .
1 130 ILE 6 18 31 14 45.2 0.3 .
1 131 GLU 5 14 25 11 44.0 0.2 .
1 132 LYS 7 14 21 13 61.9 1.1 >sigma
1 133 ARG 7 18 22 14 63.6 1.2 >sigma
1 134 ARG 7 13 39 12 30.8 -0.5 .
1 135 LEU 7 20 29 14 48.3 0.4 .
1 136 ALA 3 12 14 9 64.3 1.2 >sigma
1 137 ALA 3 9 27 6 22.2 -0.9 .
1 138 ILE 6 19 37 14 37.8 -0.1 .
1 139 THR 4 14 15 9 60.0 1.0 >sigma
1 140 GLY 3 6 15 5 33.3 -0.3 .
1 141 ILE 6 33 52 21 40.4 0.0 .
1 142 PRO 5 17 28 14 50.0 0.5 .
1 143 GLU 5 12 15 10 66.7 1.4 >sigma
1 144 THR 4 16 22 13 59.1 1.0 .
1 145 LEU 7 45 58 25 43.1 0.2 .
1 146 VAL 5 24 31 16 51.6 0.6 .
1 147 ALA 3 15 19 10 52.6 0.6 .
1 148 ILE 6 29 50 17 34.0 -0.3 .
1 149 GLN 7 29 49 23 46.9 0.4 .
1 150 ARG 7 20 26 15 57.7 0.9 .
1 151 ILE 6 16 31 9 29.0 -0.5 .
1 152 LEU 7 34 57 19 33.3 -0.3 .
1 153 GLU 5 22 24 12 50.0 0.5 .
1 154 VAL 5 13 21 9 42.9 0.2 .
1 155 GLU 5 11 16 7 43.8 0.2 .
1 156 LEU 7 22 26 9 34.6 -0.3 .
1 157 GLU 5 8 13 4 30.8 -0.5 .
1 158 HIS 6 3 8 1 12.5 -1.4 >sigma
1 159 HIS 6 0 5 0 0.0 -2.0 >sigma
1 160 HIS 6 0 6 0 0.0 -2.0 >sigma
1 161 HIS 6 0 8 0 0.0 -2.0 >sigma
1 162 HIS 6 0 6 0 0.0 -2.0 >sigma
1 163 HIS 6 0 2 0 0.0 -2.0 >sigma
stop_
save_
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