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 |
|
|
382811 |
1jkn   |
5054 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jkn
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 166
_NOE_completeness_stats.Total_atom_count 2660
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 929
_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 53.6
_NOE_completeness_stats.Constraint_unexpanded_count 2633
_NOE_completeness_stats.Constraint_count 2633
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2957
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 53
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 72
_NOE_completeness_stats.Constraint_observed_count 2508
_NOE_completeness_stats.Constraint_expected_count 2903
_NOE_completeness_stats.Constraint_matched_count 1556
_NOE_completeness_stats.Constraint_unmatched_count 952
_NOE_completeness_stats.Constraint_exp_nonobs_count 1347
_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 728 745 467 62.7 1.0 >sigma
medium-range 577 634 320 50.5 -0.5 .
long-range 1203 1524 769 50.5 -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 95 77 2 16 22 19 10 4 3 1 . 0 81.1 81.1
shell 2.00 2.50 367 286 10 80 84 43 33 10 14 12 . 0 77.9 78.6
shell 2.50 3.00 497 335 0 50 90 52 44 30 48 21 . 0 67.4 72.8
shell 3.00 3.50 752 388 0 6 82 82 55 37 80 46 . 0 51.6 63.5
shell 3.50 4.00 1192 470 0 0 12 94 78 54 157 75 . 0 39.4 53.6
shell 4.00 4.50 1871 452 0 0 1 6 83 67 227 68 . 0 24.2 42.1
shell 4.50 5.00 2536 292 0 0 0 0 4 50 175 63 . 0 11.5 31.5
shell 5.00 5.50 2867 198 0 0 0 0 1 1 151 45 . 0 6.9 24.5
shell 5.50 6.00 3302 9 0 0 0 0 0 0 2 7 . 0 0.3 18.6
shell 6.00 6.50 3821 1 0 0 0 0 0 0 0 1 . 0 0.0 14.5
shell 6.50 7.00 4276 0 0 0 0 0 0 0 0 0 . 0 0.0 11.6
shell 7.00 7.50 4696 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5
shell 7.50 8.00 5122 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 8.00 8.50 5509 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.50 9.00 5919 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
sums . . 42822 2508 12 152 291 296 308 253 857 339 . 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 0 2 0 0.0 -3.6 >sigma
1 2 PRO 5 2 5 2 40.0 -0.9 .
1 3 LEU 7 6 8 6 75.0 1.3 >sigma
1 4 GLY 3 6 9 5 55.6 0.1 .
1 5 SER 4 22 22 15 68.2 0.9 .
1 6 MET 6 21 29 12 41.4 -0.9 .
1 7 ASP 4 10 19 6 31.6 -1.5 >sigma
1 8 SER 4 15 15 11 73.3 1.2 >sigma
1 9 PRO 5 16 24 15 62.5 0.5 .
1 10 PRO 5 14 25 11 44.0 -0.7 .
1 11 GLU 5 7 8 3 37.5 -1.1 >sigma
1 12 GLY 3 10 18 7 38.9 -1.0 >sigma
1 13 TYR 6 53 44 31 70.5 1.0 >sigma
1 14 ARG 7 28 21 14 66.7 0.8 .
1 15 ARG 7 30 25 19 76.0 1.4 >sigma
1 16 ASN 6 37 41 21 51.2 -0.2 .
1 17 VAL 5 60 64 39 60.9 0.4 .
1 18 GLY 3 21 22 10 45.5 -0.6 .
1 19 ILE 6 59 68 36 52.9 -0.1 .
1 20 CYS 4 33 34 20 58.8 0.3 .
1 21 LEU 7 66 74 42 56.8 0.1 .
1 22 MET 6 56 55 37 67.3 0.8 .
1 23 ASN 6 41 42 21 50.0 -0.3 .
1 24 ASN 6 12 11 6 54.5 0.0 .
1 25 ASP 4 18 25 15 60.0 0.4 .
1 26 LYS 7 26 15 12 80.0 1.7 >sigma
1 27 LYS 7 51 58 31 53.4 -0.1 .
1 28 ILE 6 63 67 28 41.8 -0.8 .
1 29 PHE 7 64 67 38 56.7 0.1 .
1 30 ALA 3 46 31 24 77.4 1.5 >sigma
1 31 ALA 3 40 35 26 74.3 1.3 >sigma
1 32 SER 4 47 27 19 70.4 1.0 >sigma
1 33 ARG 7 43 47 26 55.3 0.1 .
1 34 LEU 7 40 31 26 83.9 1.9 >sigma
1 35 ASP 4 14 15 8 53.3 -0.1 .
1 36 ILE 6 27 41 15 36.6 -1.2 >sigma
1 37 PRO 5 9 10 6 60.0 0.4 .
1 38 ASP 4 13 10 8 80.0 1.7 >sigma
1 39 ALA 3 27 25 14 56.0 0.1 .
1 40 TRP 10 76 53 42 79.2 1.6 >sigma
1 41 GLN 7 22 31 14 45.2 -0.6 .
1 42 MET 6 35 50 23 46.0 -0.6 .
1 43 PRO 5 20 43 14 32.6 -1.4 >sigma
1 44 GLN 7 19 26 8 30.8 -1.6 >sigma
1 45 GLY 3 21 21 12 57.1 0.2 .
1 46 GLY 3 7 17 5 29.4 -1.6 >sigma
1 47 ILE 6 59 61 39 63.9 0.6 .
1 48 ASP 4 18 22 13 59.1 0.3 .
1 49 GLU 5 8 6 3 50.0 -0.3 .
1 50 GLY 3 8 6 6 100.0 3.0 >sigma
1 51 GLU 5 26 32 21 65.6 0.7 .
1 52 ASP 4 12 20 5 25.0 -1.9 >sigma
1 53 PRO 5 22 43 17 39.5 -1.0 .
1 54 ARG 7 26 40 18 45.0 -0.6 .
1 55 ASN 6 26 23 10 43.5 -0.7 .
1 56 ALA 3 32 36 22 61.1 0.4 .
1 57 ALA 3 32 41 23 56.1 0.1 .
1 58 ILE 6 47 39 28 71.8 1.1 >sigma
1 59 ARG 7 31 31 15 48.4 -0.4 .
1 60 GLU 5 27 42 19 45.2 -0.6 .
1 61 LEU 7 50 73 38 52.1 -0.2 .
1 62 ARG 7 33 40 19 47.5 -0.5 .
1 63 GLU 5 15 30 10 33.3 -1.4 >sigma
1 64 GLU 5 15 27 9 33.3 -1.4 >sigma
1 65 THR 4 35 38 24 63.2 0.6 .
1 66 GLY 3 16 24 9 37.5 -1.1 >sigma
1 67 VAL 5 49 61 33 54.1 -0.0 .
1 68 THR 4 16 18 9 50.0 -0.3 .
1 69 SER 4 24 23 14 60.9 0.4 .
1 70 ALA 3 36 31 21 67.7 0.9 .
1 71 GLU 5 28 24 18 75.0 1.3 >sigma
1 72 VAL 5 51 43 35 81.4 1.8 >sigma
1 73 ILE 6 56 55 36 65.5 0.7 .
1 74 ALA 3 35 35 23 65.7 0.7 .
1 75 GLU 5 26 26 17 65.4 0.7 .
1 76 VAL 5 61 59 36 61.0 0.4 .
1 77 PRO 5 22 20 15 75.0 1.3 >sigma
1 78 TYR 6 53 54 36 66.7 0.8 .
1 79 TRP 10 51 72 30 41.7 -0.8 .
1 80 LEU 7 55 65 38 58.5 0.3 .
1 81 THR 4 35 37 25 67.6 0.9 .
1 82 TYR 6 23 44 11 25.0 -1.9 >sigma
1 83 ASP 4 11 11 6 54.5 0.0 .
1 84 PHE 7 25 47 17 36.2 -1.2 >sigma
1 85 PRO 5 19 29 15 51.7 -0.2 .
1 86 PRO 5 9 14 7 50.0 -0.3 .
1 87 LYS 7 14 18 10 55.6 0.1 .
1 88 VAL 5 46 53 32 60.4 0.4 .
1 89 ARG 7 30 44 21 47.7 -0.4 .
1 90 GLU 5 20 21 13 61.9 0.5 .
1 91 LYS 7 27 45 15 33.3 -1.4 >sigma
1 92 LEU 7 41 56 22 39.3 -1.0 .
1 93 ASN 6 21 26 12 46.2 -0.5 .
1 94 ILE 6 19 24 14 58.3 0.2 .
1 95 GLN 7 23 33 12 36.4 -1.2 >sigma
1 96 TRP 10 30 32 15 46.9 -0.5 .
1 97 GLY 3 10 13 7 53.8 -0.0 .
1 98 SER 4 18 15 10 66.7 0.8 .
1 99 ASP 4 10 8 5 62.5 0.5 .
1 100 TRP 10 37 32 19 59.4 0.3 .
1 101 LYS 7 28 30 15 50.0 -0.3 .
1 102 GLY 3 22 21 17 81.0 1.7 >sigma
1 103 GLN 7 23 26 14 53.8 -0.0 .
1 104 ALA 3 38 28 22 78.6 1.6 >sigma
1 105 GLN 7 30 47 18 38.3 -1.1 >sigma
1 106 LYS 7 44 55 21 38.2 -1.1 >sigma
1 107 TRP 10 53 76 35 46.1 -0.6 .
1 108 PHE 7 50 70 33 47.1 -0.5 .
1 109 LEU 7 62 75 41 54.7 0.0 .
1 110 PHE 7 70 75 49 65.3 0.7 .
1 111 LYS 7 46 44 29 65.9 0.7 .
1 112 PHE 7 70 64 37 57.8 0.2 .
1 113 THR 4 23 16 14 87.5 2.2 >sigma
1 114 GLY 3 21 22 13 59.1 0.3 .
1 115 GLN 7 17 19 9 47.4 -0.5 .
1 116 ASP 4 19 19 13 68.4 0.9 .
1 117 GLN 7 11 14 7 50.0 -0.3 .
1 118 GLU 5 26 35 18 51.4 -0.2 .
1 119 ILE 6 56 58 38 65.5 0.7 .
1 120 ASN 6 27 24 17 70.8 1.1 >sigma
1 121 LEU 7 45 53 30 56.6 0.1 .
1 122 LEU 7 21 34 18 52.9 -0.1 .
1 123 GLY 3 14 19 9 47.4 -0.5 .
1 124 ASP 4 15 17 5 29.4 -1.6 >sigma
1 125 GLY 3 9 6 5 83.3 1.9 >sigma
1 126 SER 4 8 12 5 41.7 -0.8 .
1 127 GLU 5 7 13 5 38.5 -1.0 >sigma
1 128 LYS 7 8 10 5 50.0 -0.3 .
1 129 PRO 5 20 29 15 51.7 -0.2 .
1 130 GLU 5 8 15 7 46.7 -0.5 .
1 131 PHE 7 32 62 22 35.5 -1.2 >sigma
1 132 GLY 3 24 17 12 70.6 1.0 >sigma
1 133 GLU 5 35 23 19 82.6 1.8 >sigma
1 134 TRP 10 52 58 36 62.1 0.5 .
1 135 SER 4 29 18 16 88.9 2.2 >sigma
1 136 TRP 10 58 67 37 55.2 0.0 .
1 137 VAL 5 64 57 37 64.9 0.7 .
1 138 THR 4 28 32 19 59.4 0.3 .
1 139 PRO 5 21 42 16 38.1 -1.1 >sigma
1 140 GLU 5 10 20 7 35.0 -1.3 >sigma
1 141 GLN 7 31 36 17 47.2 -0.5 .
1 142 LEU 7 43 82 36 43.9 -0.7 .
1 143 ILE 6 42 59 29 49.2 -0.4 .
1 144 ASP 4 23 17 9 52.9 -0.1 .
1 145 LEU 7 47 44 28 63.6 0.6 .
1 146 THR 4 40 33 23 69.7 1.0 .
1 147 VAL 5 34 35 27 77.1 1.5 >sigma
1 148 GLU 5 21 21 14 66.7 0.8 .
1 149 PHE 7 27 46 19 41.3 -0.9 .
1 150 LYS 7 28 67 19 28.4 -1.7 >sigma
1 151 LYS 7 40 44 23 52.3 -0.1 .
1 152 PRO 5 11 27 10 37.0 -1.1 >sigma
1 153 VAL 5 44 55 28 50.9 -0.2 .
1 154 TYR 6 49 60 33 55.0 0.0 .
1 155 LYS 7 28 40 16 40.0 -0.9 .
1 156 GLU 5 26 38 17 44.7 -0.6 .
1 157 VAL 5 71 55 37 67.3 0.8 .
1 158 LEU 7 34 67 17 25.4 -1.9 >sigma
1 159 SER 4 20 16 7 43.8 -0.7 .
1 160 VAL 5 53 42 30 71.4 1.1 >sigma
1 161 PHE 7 55 86 38 44.2 -0.7 .
1 162 ALA 3 21 20 10 50.0 -0.3 .
1 163 PRO 5 11 16 7 43.8 -0.7 .
1 164 HIS 6 26 35 18 51.4 -0.2 .
1 165 LEU 7 25 51 15 29.4 -1.6 >sigma
stop_
save_
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