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 |
|
|
473726 |
2js7   |
15356 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2js7
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 160
_NOE_completeness_stats.Total_atom_count 2635
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 919
_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 49.3
_NOE_completeness_stats.Constraint_unexpanded_count 2807
_NOE_completeness_stats.Constraint_count 2807
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2544
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 741
_NOE_completeness_stats.Constraint_surplus_count 241
_NOE_completeness_stats.Constraint_observed_count 1825
_NOE_completeness_stats.Constraint_expected_count 2332
_NOE_completeness_stats.Constraint_matched_count 1149
_NOE_completeness_stats.Constraint_unmatched_count 676
_NOE_completeness_stats.Constraint_exp_nonobs_count 1183
_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 668 744 422 56.7 0.7 .
medium-range 490 518 274 52.9 0.3 .
long-range 667 1070 453 42.3 -1.0 .
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 25 22 0 1 7 8 4 0 2 0 . 0 88.0 88.0
shell 2.00 2.50 228 180 0 0 39 73 49 18 1 0 . 0 78.9 79.8
shell 2.50 3.00 426 295 0 0 16 94 113 54 17 1 . 0 69.2 73.2
shell 3.00 3.50 629 313 0 0 1 24 111 133 37 7 . 0 49.8 61.9
shell 3.50 4.00 1024 339 0 0 0 5 62 170 82 20 . 0 33.1 49.3
shell 4.00 4.50 1445 338 0 0 0 0 18 138 135 47 . 0 23.4 39.4
shell 4.50 5.00 2060 213 0 0 0 0 2 30 92 89 . 0 10.3 29.1
shell 5.00 5.50 2682 102 0 0 0 0 0 2 26 74 . 0 3.8 21.2
shell 5.50 6.00 2971 23 0 0 0 0 0 0 1 22 . 0 0.8 15.9
shell 6.00 6.50 3420 0 0 0 0 0 0 0 0 0 . 0 0.0 12.2
shell 6.50 7.00 3847 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7
shell 7.00 7.50 4224 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
shell 7.50 8.00 4688 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 8.00 8.50 4952 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.50 9.00 5500 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
sums . . 38121 1825 0 1 63 204 359 545 393 260 . 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 MET 6 0 4 0 0.0 -2.4 >sigma
1 2 GLY 3 0 7 0 0.0 -2.4 >sigma
1 3 ILE 6 7 6 3 50.0 0.0 .
1 4 THR 4 10 6 6 100.0 2.4 >sigma
1 5 THR 4 8 7 7 100.0 2.4 >sigma
1 6 LEU 7 9 5 4 80.0 1.4 >sigma
1 7 ASP 4 9 5 3 60.0 0.5 .
1 8 ASP 4 11 7 4 57.1 0.4 .
1 9 PRO 5 16 11 8 72.7 1.1 >sigma
1 10 LEU 7 14 13 9 69.2 0.9 .
1 11 GLY 3 9 10 6 60.0 0.5 .
1 12 HIS 6 8 5 4 80.0 1.4 >sigma
1 13 MET 6 10 10 7 70.0 1.0 .
1 14 PRO 5 9 11 7 63.6 0.7 .
1 15 GLU 5 11 8 7 87.5 1.8 >sigma
1 16 ARG 7 16 7 6 85.7 1.7 >sigma
1 17 PHE 7 38 42 21 50.0 0.0 .
1 18 ASP 4 22 25 14 56.0 0.3 .
1 19 ALA 3 39 37 23 62.2 0.6 .
1 20 PHE 7 39 57 23 40.4 -0.4 .
1 21 ILE 6 41 63 30 47.6 -0.1 .
1 22 CYS 4 24 26 13 50.0 0.0 .
1 23 TYR 6 44 52 29 55.8 0.3 .
1 24 CYS 4 13 26 9 34.6 -0.7 .
1 25 PRO 5 17 15 12 80.0 1.4 >sigma
1 26 SER 4 19 14 11 78.6 1.4 >sigma
1 27 ASP 4 20 16 8 50.0 0.0 .
1 28 ILE 6 49 46 30 65.2 0.7 .
1 29 GLN 7 18 18 10 55.6 0.3 .
1 30 PHE 7 17 30 11 36.7 -0.6 .
1 31 VAL 5 62 52 40 76.9 1.3 >sigma
1 32 GLN 7 50 43 32 74.4 1.2 >sigma
1 33 GLU 5 26 29 20 69.0 0.9 .
1 34 MET 6 48 53 29 54.7 0.2 .
1 35 ILE 6 48 69 34 49.3 -0.0 .
1 36 ARG 7 27 32 15 46.9 -0.1 .
1 37 GLN 7 25 37 14 37.8 -0.6 .
1 38 LEU 7 45 61 22 36.1 -0.6 .
1 39 GLU 5 11 14 7 50.0 0.0 .
1 40 GLN 7 16 17 8 47.1 -0.1 .
1 41 THR 4 7 16 3 18.8 -1.5 >sigma
1 42 ASN 6 3 14 2 14.3 -1.7 >sigma
1 43 TYR 6 9 25 7 28.0 -1.0 >sigma
1 44 ARG 7 0 7 0 0.0 -2.4 >sigma
1 45 LEU 7 24 47 16 34.0 -0.7 .
1 46 LYS 7 15 10 7 70.0 1.0 .
1 47 LEU 7 30 56 19 33.9 -0.7 .
1 48 CYS 4 29 34 19 55.9 0.3 .
1 49 VAL 5 33 54 26 48.1 -0.1 .
1 50 SER 4 2 15 2 13.3 -1.7 >sigma
1 51 ASP 4 0 15 0 0.0 -2.4 >sigma
1 52 ARG 7 13 28 8 28.6 -1.0 >sigma
1 53 ASP 4 6 13 4 30.8 -0.9 .
1 54 VAL 5 12 29 9 31.0 -0.9 .
1 55 LEU 7 42 61 29 47.5 -0.1 .
1 56 PRO 5 7 12 6 50.0 0.0 .
1 57 GLY 3 3 6 2 33.3 -0.8 .
1 58 THR 4 22 31 16 51.6 0.1 .
1 59 CYS 4 3 10 1 10.0 -1.9 >sigma
1 60 VAL 5 28 47 20 42.6 -0.3 .
1 61 TRP 10 21 25 13 52.0 0.1 .
1 62 SER 4 16 12 6 50.0 0.0 .
1 63 ILE 6 45 54 24 44.4 -0.2 .
1 64 ALA 3 24 17 13 76.5 1.3 >sigma
1 65 SER 4 21 14 10 71.4 1.0 >sigma
1 66 GLU 5 16 16 10 62.5 0.6 .
1 67 LEU 7 37 48 23 47.9 -0.1 .
1 68 ILE 6 51 51 30 58.8 0.4 .
1 69 GLU 5 23 27 16 59.3 0.5 .
1 70 LYS 7 17 26 9 34.6 -0.7 .
1 71 ARG 7 34 51 18 35.3 -0.7 .
1 72 CYS 4 24 27 16 59.3 0.5 .
1 73 ARG 7 21 23 12 52.2 0.1 .
1 74 ARG 7 27 47 14 29.8 -0.9 .
1 75 MET 6 36 56 30 53.6 0.2 .
1 76 VAL 5 36 61 24 39.3 -0.5 .
1 77 VAL 5 46 52 32 61.5 0.6 .
1 78 VAL 5 42 49 28 57.1 0.4 .
1 79 VAL 5 41 49 26 53.1 0.2 .
1 80 SER 4 24 34 16 47.1 -0.1 .
1 81 ASP 4 24 35 19 54.3 0.2 .
1 82 ASP 4 18 21 14 66.7 0.8 .
1 83 TYR 6 37 61 28 45.9 -0.2 .
1 84 LEU 7 50 53 30 56.6 0.3 .
1 85 GLN 7 21 17 12 70.6 1.0 .
1 86 SER 4 19 12 10 83.3 1.6 >sigma
1 87 LYS 7 16 9 7 77.8 1.3 >sigma
1 88 GLU 5 15 21 9 42.9 -0.3 .
1 89 CYS 4 18 19 11 57.9 0.4 .
1 90 ASP 4 20 14 7 50.0 0.0 .
1 91 PHE 7 32 39 23 59.0 0.4 .
1 92 GLN 7 46 51 33 64.7 0.7 .
1 93 THR 4 30 32 20 62.5 0.6 .
1 94 LYS 7 22 22 15 68.2 0.9 .
1 95 PHE 7 39 54 32 59.3 0.5 .
1 96 ALA 3 43 39 26 66.7 0.8 .
1 97 LEU 7 24 28 15 53.6 0.2 .
1 98 SER 4 12 12 4 33.3 -0.8 .
1 99 LEU 7 40 48 23 47.9 -0.1 .
1 100 SER 4 18 14 10 71.4 1.0 >sigma
1 101 PRO 5 5 8 3 37.5 -0.6 .
1 102 GLY 3 1 9 1 11.1 -1.8 >sigma
1 103 ALA 3 19 15 10 66.7 0.8 .
1 104 HIS 6 32 40 22 55.0 0.3 .
1 105 GLN 7 27 40 21 52.5 0.1 .
1 106 LYS 7 17 21 11 52.4 0.1 .
1 107 ARG 7 24 52 14 26.9 -1.1 >sigma
1 108 LEU 7 61 59 36 61.0 0.5 .
1 109 ILE 6 26 55 20 36.4 -0.6 .
1 110 PRO 5 27 41 18 43.9 -0.3 .
1 111 ILE 6 44 57 32 56.1 0.3 .
1 112 LYS 7 29 58 21 36.2 -0.6 .
1 113 TYR 6 20 49 15 30.6 -0.9 .
1 114 LYS 7 13 31 8 25.8 -1.1 >sigma
1 115 ALA 3 12 15 6 40.0 -0.5 .
1 116 MET 6 32 47 20 42.6 -0.3 .
1 117 LYS 7 7 8 5 62.5 0.6 .
1 118 LYS 7 26 38 20 52.6 0.1 .
1 119 GLU 5 16 11 11 100.0 2.4 >sigma
1 120 PHE 7 39 39 23 59.0 0.4 .
1 121 PRO 5 37 30 20 66.7 0.8 .
1 122 SER 4 18 13 7 53.8 0.2 .
1 123 ILE 6 47 51 28 54.9 0.3 .
1 124 LEU 7 40 66 29 43.9 -0.3 .
1 125 ARG 7 37 34 21 61.8 0.6 .
1 126 PHE 7 31 41 16 39.0 -0.5 .
1 127 ILE 6 37 47 21 44.7 -0.2 .
1 128 THR 4 14 22 9 40.9 -0.4 .
1 129 VAL 5 32 41 21 51.2 0.1 .
1 130 CYS 4 30 22 17 77.3 1.3 >sigma
1 131 ASP 4 16 21 11 52.4 0.1 .
1 132 TYR 6 16 48 14 29.2 -1.0 .
1 133 THR 4 9 23 8 34.8 -0.7 .
1 134 ASN 6 13 16 7 43.8 -0.3 .
1 135 PRO 5 16 15 12 80.0 1.4 >sigma
1 136 CYS 4 18 12 11 91.7 2.0 >sigma
1 137 THR 4 18 20 10 50.0 0.0 .
1 138 LYS 7 20 27 12 44.4 -0.2 .
1 139 SER 4 10 14 6 42.9 -0.3 .
1 140 TRP 10 11 15 7 46.7 -0.1 .
1 141 PHE 7 34 55 24 43.6 -0.3 .
1 142 TRP 10 47 59 30 50.8 0.1 .
1 143 THR 4 24 22 12 54.5 0.2 .
1 144 ARG 7 11 17 8 47.1 -0.1 .
1 145 LEU 7 42 60 25 41.7 -0.4 .
1 146 ALA 3 32 39 21 53.8 0.2 .
1 147 LYS 7 20 37 14 37.8 -0.6 .
1 148 ALA 3 22 24 15 62.5 0.6 .
1 149 LEU 7 47 70 30 42.9 -0.3 .
1 150 SER 4 12 16 9 56.3 0.3 .
1 151 LEU 7 24 27 16 59.3 0.5 .
1 152 PRO 5 16 11 9 81.8 1.5 >sigma
1 153 LEU 7 24 38 16 42.1 -0.4 .
1 154 GLU 5 9 11 5 45.5 -0.2 .
1 155 HIS 6 0 9 0 0.0 -2.4 >sigma
1 156 HIS 6 0 7 0 0.0 -2.4 >sigma
1 157 HIS 6 0 7 0 0.0 -2.4 >sigma
1 158 HIS 6 0 7 0 0.0 -2.4 >sigma
1 159 HIS 6 0 7 0 0.0 -2.4 >sigma
1 160 HIS 6 0 4 0 0.0 -2.4 >sigma
stop_
save_
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