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 |
|
|
635242 |
6f9a   |
34219 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6f9a
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 162
_NOE_completeness_stats.Total_atom_count 2534
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 882
_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 60.1
_NOE_completeness_stats.Constraint_unexpanded_count 3860
_NOE_completeness_stats.Constraint_count 3860
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2574
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 712
_NOE_completeness_stats.Constraint_surplus_count 284
_NOE_completeness_stats.Constraint_observed_count 2864
_NOE_completeness_stats.Constraint_expected_count 2349
_NOE_completeness_stats.Constraint_matched_count 1411
_NOE_completeness_stats.Constraint_unmatched_count 1453
_NOE_completeness_stats.Constraint_exp_nonobs_count 938
_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 958 659 416 63.1 1.0 .
medium-range 511 406 234 57.6 -0.7 .
long-range 1395 1284 761 59.3 -0.2 .
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 11 10 0 8 1 1 0 0 0 0 . 0 90.9 90.9
shell 2.00 2.50 291 238 1 57 109 46 17 8 0 0 . 0 81.8 82.1
shell 2.50 3.00 476 351 0 19 116 121 69 20 6 0 . 0 73.7 77.0
shell 3.00 3.50 574 354 0 3 55 141 100 42 12 1 . 0 61.7 70.5
shell 3.50 4.00 997 458 0 0 6 116 216 95 22 3 . 0 45.9 60.1
shell 4.00 4.50 1599 659 0 0 0 26 249 272 93 18 . 1 41.2 52.4
shell 4.50 5.00 2150 522 0 0 0 2 29 258 181 51 . 1 24.3 42.5
shell 5.00 5.50 2445 240 0 0 0 0 3 18 122 96 . 1 9.8 33.1
shell 5.50 6.00 2949 31 0 0 0 0 0 5 10 16 . 0 1.1 24.9
shell 6.00 6.50 3228 1 0 0 0 0 0 0 1 0 . 0 0.0 19.5
shell 6.50 7.00 3625 0 0 0 0 0 0 0 0 0 . 0 0.0 15.6
shell 7.00 7.50 4059 0 0 0 0 0 0 0 0 0 . 0 0.0 12.8
shell 7.50 8.00 4324 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7
shell 8.00 8.50 4713 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1
shell 8.50 9.00 4939 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
sums . . 36380 2864 1 87 287 453 683 718 447 185 . 3 . .
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 -2.7 >sigma
1 2 ALA 3 0 5 0 0.0 -2.7 >sigma
1 3 SER 4 0 7 0 0.0 -2.7 >sigma
1 4 ASN 6 0 10 0 0.0 -2.7 >sigma
1 5 SER 4 6 9 1 11.1 -2.2 >sigma
1 6 GLU 5 8 11 2 18.2 -1.9 >sigma
1 7 LYS 7 13 32 8 25.0 -1.5 >sigma
1 8 THR 4 21 15 9 60.0 0.1 .
1 9 ALA 3 19 13 4 30.8 -1.3 >sigma
1 10 LEU 7 33 44 18 40.9 -0.8 .
1 11 LEU 7 56 47 31 66.0 0.4 .
1 12 THR 4 25 16 10 62.5 0.2 .
1 13 LYS 7 23 32 15 46.9 -0.5 .
1 14 THR 4 41 44 26 59.1 0.1 .
1 15 LEU 7 61 57 33 57.9 0.0 .
1 16 ASN 6 27 16 10 62.5 0.2 .
1 17 GLN 7 43 32 22 68.8 0.5 .
1 18 GLY 3 49 29 19 65.5 0.4 .
1 19 VAL 5 78 45 37 82.2 1.2 >sigma
1 20 LYS 7 41 22 18 81.8 1.2 >sigma
1 21 THR 4 63 39 28 71.8 0.7 .
1 22 ILE 6 88 64 45 70.3 0.6 .
1 23 PHE 7 53 39 26 66.7 0.4 .
1 24 ASP 4 33 17 12 70.6 0.6 .
1 25 LYS 7 33 44 18 40.9 -0.8 .
1 26 LEU 7 51 50 24 48.0 -0.4 .
1 27 ASN 6 29 22 12 54.5 -0.1 .
1 28 GLU 5 12 14 5 35.7 -1.0 >sigma
1 29 ARG 7 14 10 5 50.0 -0.3 .
1 30 CYS 4 26 21 15 71.4 0.7 .
1 31 ILE 6 52 56 31 55.4 -0.1 .
1 32 PHE 7 53 41 26 63.4 0.3 .
1 33 TYR 6 70 40 34 85.0 1.3 >sigma
1 34 GLN 7 32 30 16 53.3 -0.2 .
1 35 ALA 3 37 22 15 68.2 0.5 .
1 36 GLY 3 10 8 3 37.5 -0.9 .
1 37 PHE 7 22 19 14 73.7 0.8 .
1 38 TRP 10 56 45 31 68.9 0.6 .
1 39 ILE 6 61 61 35 57.4 0.0 .
1 40 TYR 6 68 52 33 63.5 0.3 .
1 41 GLU 5 55 36 28 77.8 1.0 .
1 42 TYR 6 81 51 40 78.4 1.0 >sigma
1 43 CYS 4 32 25 17 68.0 0.5 .
1 44 PRO 5 23 31 9 29.0 -1.3 >sigma
1 45 GLY 3 11 16 7 43.8 -0.6 .
1 46 ILE 6 34 29 18 62.1 0.2 .
1 47 GLU 5 32 29 17 58.6 0.1 .
1 48 PHE 7 106 71 57 80.3 1.1 >sigma
1 49 VAL 5 51 40 26 65.0 0.4 .
1 50 GLN 7 38 32 15 46.9 -0.5 .
1 51 PHE 7 70 50 38 76.0 0.9 .
1 52 HIS 6 27 29 14 48.3 -0.4 .
1 53 GLY 3 9 9 4 44.4 -0.6 .
1 54 ARG 7 24 28 10 35.7 -1.0 >sigma
1 55 VAL 5 48 43 24 55.8 -0.1 .
1 56 ASN 6 29 24 18 75.0 0.8 .
1 57 THR 4 11 14 7 50.0 -0.3 .
1 58 LYS 7 18 18 7 38.9 -0.9 .
1 59 THR 4 24 21 13 61.9 0.2 .
1 60 GLY 3 18 16 9 56.3 -0.0 .
1 61 GLU 5 29 20 15 75.0 0.8 .
1 62 ILE 6 35 46 18 39.1 -0.9 .
1 63 VAL 5 24 29 10 34.5 -1.1 >sigma
1 64 ASN 6 0 12 0 0.0 -2.7 >sigma
1 65 ARG 7 0 11 0 0.0 -2.7 >sigma
1 66 ASP 4 0 9 0 0.0 -2.7 >sigma
1 67 GLU 5 4 9 3 33.3 -1.1 >sigma
1 68 SER 4 6 10 2 20.0 -1.8 >sigma
1 69 LEU 7 31 31 19 61.3 0.2 .
1 70 VAL 5 28 24 16 66.7 0.4 .
1 71 TYR 6 36 26 15 57.7 0.0 .
1 72 ARG 7 10 16 2 12.5 -2.1 >sigma
1 73 LEU 7 65 57 28 49.1 -0.4 .
1 74 GLY 3 38 22 18 81.8 1.2 >sigma
1 75 LYS 7 34 22 17 77.3 1.0 .
1 76 PRO 5 34 41 24 58.5 0.1 .
1 77 LYS 7 35 37 21 56.8 -0.0 .
1 78 ALA 3 16 13 8 61.5 0.2 .
1 79 ASN 6 37 23 16 69.6 0.6 .
1 80 VAL 5 47 32 21 65.6 0.4 .
1 81 GLU 5 19 18 10 55.6 -0.1 .
1 82 GLU 5 36 33 21 63.6 0.3 .
1 83 ARG 7 22 37 10 27.0 -1.4 >sigma
1 84 GLU 5 12 9 5 55.6 -0.1 .
1 85 PHE 7 60 58 37 63.8 0.3 .
1 86 GLU 5 31 21 18 85.7 1.4 >sigma
1 87 LEU 7 45 58 29 50.0 -0.3 .
1 88 LEU 7 52 30 29 96.7 1.9 >sigma
1 89 TYR 6 44 27 22 81.5 1.2 >sigma
1 90 ASP 4 29 19 15 78.9 1.0 >sigma
1 91 ASP 4 16 9 6 66.7 0.4 .
1 92 VAL 5 23 19 10 52.6 -0.2 .
1 93 GLY 3 36 18 14 77.8 1.0 .
1 94 TYR 6 67 48 38 79.2 1.0 >sigma
1 95 TYR 6 71 50 40 80.0 1.1 >sigma
1 96 ILE 6 73 68 36 52.9 -0.2 .
1 97 SER 4 57 28 24 85.7 1.4 >sigma
1 98 GLU 5 34 28 14 50.0 -0.3 .
1 99 ILE 6 32 31 18 58.1 0.0 .
1 100 ILE 6 82 45 37 82.2 1.2 >sigma
1 101 GLY 3 37 16 16 100.0 2.0 >sigma
1 102 SER 4 27 16 13 81.3 1.1 >sigma
1 103 GLY 3 17 12 7 58.3 0.0 .
1 104 ASP 4 18 12 5 41.7 -0.7 .
1 105 ILE 6 41 24 20 83.3 1.2 >sigma
1 106 CYS 4 23 21 11 52.4 -0.2 .
1 107 ASP 4 8 11 5 45.5 -0.6 .
1 108 VAL 5 20 24 10 41.7 -0.7 .
1 109 THR 4 37 22 16 72.7 0.7 .
1 110 GLY 3 18 13 8 61.5 0.2 .
1 111 ALA 3 35 16 12 75.0 0.8 .
1 112 GLU 5 37 24 16 66.7 0.4 .
1 113 ARG 7 23 26 9 34.6 -1.1 >sigma
1 114 MET 6 53 36 23 63.9 0.3 .
1 115 VAL 5 87 59 43 72.9 0.7 .
1 116 GLU 5 36 36 19 52.8 -0.2 .
1 117 ILE 6 86 48 37 77.1 0.9 .
1 118 GLN 7 44 31 20 64.5 0.3 .
1 119 TYR 6 88 67 40 59.7 0.1 .
1 120 VAL 5 59 35 25 71.4 0.7 .
1 121 CYS 4 42 19 18 94.7 1.8 >sigma
1 122 GLY 3 17 13 9 69.2 0.6 .
1 123 GLY 3 1 6 1 16.7 -1.9 >sigma
1 124 SER 4 4 5 2 40.0 -0.8 .
1 125 ASN 6 11 13 4 30.8 -1.3 >sigma
1 126 SER 4 13 6 5 83.3 1.2 >sigma
1 127 GLY 3 10 9 6 66.7 0.4 .
1 128 PRO 5 13 7 6 85.7 1.4 >sigma
1 129 SER 4 27 25 13 52.0 -0.3 .
1 130 THR 4 30 19 10 52.6 -0.2 .
1 131 ILE 6 89 64 47 73.4 0.8 .
1 132 GLN 7 46 31 21 67.7 0.5 .
1 133 TRP 10 68 46 32 69.6 0.6 .
1 134 VAL 5 63 49 34 69.4 0.6 .
1 135 ARG 7 38 25 17 68.0 0.5 .
1 136 GLU 5 17 12 6 50.0 -0.3 .
1 137 THR 4 36 20 16 80.0 1.1 >sigma
1 138 LYS 7 36 30 19 63.3 0.3 .
1 139 ILE 6 29 25 15 60.0 0.1 .
1 140 CYS 4 25 24 12 50.0 -0.3 .
1 141 VAL 5 31 35 18 51.4 -0.3 .
1 142 TYR 6 30 50 10 20.0 -1.8 >sigma
1 143 GLU 5 45 31 18 58.1 0.0 .
1 144 ALA 3 49 34 28 82.4 1.2 >sigma
1 145 GLN 7 55 47 30 63.8 0.3 .
1 146 VAL 5 55 54 32 59.3 0.1 .
1 147 THR 4 49 27 24 88.9 1.5 >sigma
1 148 ILE 6 62 68 31 45.6 -0.6 .
1 149 PRO 5 31 30 14 46.7 -0.5 .
1 150 GLU 5 30 30 16 53.3 -0.2 .
1 151 LEU 7 57 70 30 42.9 -0.7 .
1 152 CYS 4 24 20 11 55.0 -0.1 .
1 153 ASN 6 15 14 9 64.3 0.3 .
1 154 LEU 7 46 55 27 49.1 -0.4 .
1 155 GLU 5 32 20 18 90.0 1.6 >sigma
1 156 LEU 7 71 63 41 65.1 0.4 .
1 157 LEU 7 58 61 28 45.9 -0.5 .
1 158 ALA 3 21 14 10 71.4 0.7 .
1 159 LYS 7 23 20 12 60.0 0.1 .
1 160 ASN 6 23 11 6 54.5 -0.1 .
1 161 GLU 5 9 6 4 66.7 0.4 .
1 162 ASP 4 5 3 2 66.7 0.4 .
stop_
save_
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