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 |
|
|
406629 |
1xoy   |
6341 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1xoy
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 2501
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 881
_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 43.0
_NOE_completeness_stats.Constraint_unexpanded_count 1930
_NOE_completeness_stats.Constraint_count 1930
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2180
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 11
_NOE_completeness_stats.Constraint_intraresidue_count 224
_NOE_completeness_stats.Constraint_surplus_count 57
_NOE_completeness_stats.Constraint_observed_count 1638
_NOE_completeness_stats.Constraint_expected_count 2125
_NOE_completeness_stats.Constraint_matched_count 913
_NOE_completeness_stats.Constraint_unmatched_count 725
_NOE_completeness_stats.Constraint_exp_nonobs_count 1212
_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 624 629 418 66.5 1.0 >sigma
medium-range 233 333 103 30.9 -0.6 .
long-range 781 1163 392 33.7 -0.4 .
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 9 7 0 0 0 0 0 3 3 1 . 0 77.8 77.8
shell 2.00 2.50 196 154 0 0 1 24 63 14 17 35 . 0 78.6 78.5
shell 2.50 3.00 313 172 0 0 0 5 18 41 25 83 . 0 55.0 64.3
shell 3.00 3.50 576 252 0 0 0 1 7 33 78 133 . 0 43.8 53.5
shell 3.50 4.00 1031 328 0 0 0 0 10 29 56 233 . 0 31.8 43.0
shell 4.00 4.50 1614 377 0 0 0 0 1 19 62 295 . 0 23.4 34.5
shell 4.50 5.00 2258 217 0 0 0 0 0 4 13 200 . 0 9.6 25.1
shell 5.00 5.50 2756 117 0 0 0 0 0 0 6 111 . 0 4.2 18.6
shell 5.50 6.00 3250 14 0 0 0 0 0 0 0 14 . 0 0.4 13.6
shell 6.00 6.50 3793 0 0 0 0 0 0 0 0 0 . 0 0.0 10.4
shell 6.50 7.00 4033 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 7.00 7.50 4435 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 7.50 8.00 4976 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.00 8.50 5337 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.50 9.00 5938 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 40515 1638 0 0 1 30 99 143 260 1,105 . 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 SER 4 0 3 0 0.0 -2.7 >sigma
1 2 SER 4 1 7 0 0.0 -2.7 >sigma
1 3 ALA 3 3 7 1 14.3 -1.8 >sigma
1 4 GLU 5 2 8 1 12.5 -1.9 >sigma
1 5 SER 4 0 9 0 0.0 -2.7 >sigma
1 6 ALA 3 1 7 0 0.0 -2.7 >sigma
1 7 SER 4 5 9 2 22.2 -1.3 >sigma
1 8 GLN 7 7 6 1 16.7 -1.7 >sigma
1 9 ILE 6 35 28 16 57.1 0.7 .
1 10 PRO 5 16 20 13 65.0 1.2 >sigma
1 11 LYS 7 6 9 6 66.7 1.3 >sigma
1 12 GLY 3 8 8 6 75.0 1.8 >sigma
1 13 GLN 7 21 29 14 48.3 0.2 .
1 14 VAL 5 38 29 17 58.6 0.8 .
1 15 ASP 4 24 23 16 69.6 1.4 >sigma
1 16 LEU 7 26 57 17 29.8 -0.9 .
1 17 LEU 7 38 36 22 61.1 0.9 .
1 18 ASP 4 12 12 7 58.3 0.8 .
1 19 PHE 7 35 49 17 34.7 -0.6 .
1 20 ILE 6 51 48 29 60.4 0.9 .
1 21 ASP 4 19 19 10 52.6 0.4 .
1 22 TRP 10 38 53 23 43.4 -0.1 .
1 23 SER 4 10 9 6 66.7 1.3 >sigma
1 24 GLY 3 12 13 9 69.2 1.4 >sigma
1 25 VAL 5 27 37 17 45.9 0.1 .
1 26 GLU 5 22 19 13 68.4 1.4 >sigma
1 27 CYS 4 28 26 13 50.0 0.3 .
1 28 LEU 7 21 27 12 44.4 -0.0 .
1 29 ASN 6 18 23 9 39.1 -0.3 .
1 30 GLN 7 18 35 9 25.7 -1.1 >sigma
1 31 SER 4 6 11 3 27.3 -1.0 >sigma
1 32 SER 4 5 14 1 7.1 -2.2 >sigma
1 33 SER 4 4 9 3 33.3 -0.7 .
1 34 HIS 6 18 16 9 56.3 0.7 .
1 35 SER 4 12 16 5 31.3 -0.8 .
1 36 LEU 7 14 56 9 16.1 -1.7 >sigma
1 37 PRO 5 12 27 8 29.6 -0.9 .
1 38 ASN 6 15 37 9 24.3 -1.2 >sigma
1 39 ALA 3 15 33 11 33.3 -0.7 .
1 40 LEU 7 13 49 8 16.3 -1.7 >sigma
1 41 LYS 7 17 29 10 34.5 -0.6 .
1 42 GLN 7 15 21 9 42.9 -0.1 .
1 43 GLY 3 4 9 3 33.3 -0.7 .
1 44 TYR 6 20 28 15 53.6 0.5 .
1 45 ARG 7 10 27 9 33.3 -0.7 .
1 46 GLU 5 7 7 5 71.4 1.6 >sigma
1 47 ASP 4 10 11 3 27.3 -1.0 >sigma
1 48 GLU 5 6 7 3 42.9 -0.1 .
1 49 GLY 3 6 8 5 62.5 1.0 >sigma
1 50 LEU 7 25 30 14 46.7 0.1 .
1 51 ASN 6 22 28 12 42.9 -0.1 .
1 52 LEU 7 14 47 9 19.1 -1.5 >sigma
1 53 GLU 5 22 26 13 50.0 0.3 .
1 54 SER 4 21 24 13 54.2 0.5 .
1 55 ASP 4 11 13 7 53.8 0.5 .
1 56 ALA 3 10 12 8 66.7 1.3 >sigma
1 57 ASP 4 12 17 8 47.1 0.1 .
1 58 GLU 5 15 20 10 50.0 0.3 .
1 59 GLN 7 13 20 8 40.0 -0.3 .
1 60 LEU 7 26 45 15 33.3 -0.7 .
1 61 LEU 7 64 50 29 58.0 0.8 .
1 62 ILE 6 36 46 18 39.1 -0.3 .
1 63 TYR 6 42 38 20 52.6 0.4 .
1 64 ILE 6 37 46 17 37.0 -0.5 .
1 65 PRO 5 20 36 16 44.4 -0.0 .
1 66 PHE 7 21 19 11 57.9 0.8 .
1 67 ASN 6 25 19 13 68.4 1.4 >sigma
1 68 GLN 7 23 24 13 54.2 0.5 .
1 69 VAL 5 28 27 17 63.0 1.1 >sigma
1 70 ILE 6 58 52 30 57.7 0.7 .
1 71 LYS 7 21 17 9 52.9 0.5 .
1 72 LEU 7 33 47 15 31.9 -0.8 .
1 73 HIS 6 25 22 11 50.0 0.3 .
1 74 SER 4 26 30 15 50.0 0.3 .
1 75 PHE 7 58 68 28 41.2 -0.2 .
1 76 ALA 3 27 36 16 44.4 -0.0 .
1 77 ILE 6 35 56 20 35.7 -0.5 .
1 78 LYS 7 36 46 19 41.3 -0.2 .
1 79 GLY 3 17 20 11 55.0 0.6 .
1 80 PRO 5 14 39 13 33.3 -0.7 .
1 81 GLU 5 9 16 5 31.3 -0.8 .
1 82 GLU 5 11 21 8 38.1 -0.4 .
1 83 GLU 5 21 36 15 41.7 -0.2 .
1 84 GLY 3 21 19 11 57.9 0.8 .
1 85 PRO 5 23 41 16 39.0 -0.4 .
1 86 LYS 7 43 46 27 58.7 0.8 .
1 87 THR 4 23 27 16 59.3 0.8 .
1 88 VAL 5 35 37 17 45.9 0.1 .
1 89 LYS 7 24 43 13 30.2 -0.9 .
1 90 PHE 7 49 61 25 41.0 -0.2 .
1 91 PHE 7 18 22 10 45.5 0.0 .
1 92 SER 4 4 13 4 30.8 -0.8 .
1 93 ASN 6 18 15 11 73.3 1.7 >sigma
1 94 LYS 7 7 12 6 50.0 0.3 .
1 95 GLU 5 9 11 8 72.7 1.6 >sigma
1 96 HIS 6 8 9 7 77.8 1.9 >sigma
1 97 MET 6 25 28 10 35.7 -0.5 .
1 98 CYS 4 22 15 8 53.3 0.5 .
1 99 PHE 7 12 18 7 38.9 -0.4 .
1 100 SER 4 4 11 3 27.3 -1.0 >sigma
1 101 ASN 6 20 21 12 57.1 0.7 .
1 102 VAL 5 36 32 17 53.1 0.5 .
1 103 ASN 6 18 10 8 80.0 2.1 >sigma
1 104 ASP 4 11 10 7 70.0 1.5 >sigma
1 105 PHE 7 14 15 10 66.7 1.3 >sigma
1 106 PRO 5 7 9 7 77.8 1.9 >sigma
1 107 PRO 5 14 21 10 47.6 0.2 .
1 108 SER 4 15 17 9 52.9 0.5 .
1 109 ASP 4 21 21 10 47.6 0.2 .
1 110 THR 4 24 20 13 65.0 1.2 >sigma
1 111 ALA 3 24 23 16 69.6 1.4 >sigma
1 112 GLU 5 16 18 7 38.9 -0.4 .
1 113 LEU 7 43 55 19 34.5 -0.6 .
1 114 THR 4 19 20 11 55.0 0.6 .
1 115 GLU 5 10 13 7 53.8 0.5 .
1 116 GLU 5 14 30 10 33.3 -0.7 .
1 117 ASN 6 36 49 19 38.8 -0.4 .
1 118 LEU 7 30 41 15 36.6 -0.5 .
1 119 LYS 7 20 22 11 50.0 0.3 .
1 120 GLY 3 24 23 17 73.9 1.7 >sigma
1 121 LYS 7 17 19 10 52.6 0.4 .
1 122 PRO 5 22 34 13 38.2 -0.4 .
1 123 VAL 5 30 36 12 33.3 -0.7 .
1 124 VAL 5 16 18 9 50.0 0.3 .
1 125 LEU 7 42 40 20 50.0 0.3 .
1 126 LYS 7 11 12 4 33.3 -0.7 .
1 127 TYR 6 16 13 7 53.8 0.5 .
1 128 VAL 5 12 13 7 53.8 0.5 .
1 129 LYS 7 9 12 7 58.3 0.8 .
1 130 PHE 7 24 25 10 40.0 -0.3 .
1 131 GLN 7 10 11 6 54.5 0.6 .
1 132 ASN 6 12 14 5 35.7 -0.5 .
1 133 VAL 5 30 45 14 31.1 -0.8 .
1 134 ARG 7 21 21 12 57.1 0.7 .
1 135 SER 4 15 19 10 52.6 0.4 .
1 136 LEU 7 29 44 14 31.8 -0.8 .
1 137 THR 4 33 31 15 48.4 0.2 .
1 138 ILE 6 38 52 20 38.5 -0.4 .
1 139 PHE 7 37 57 18 31.6 -0.8 .
1 140 ILE 6 23 47 10 21.3 -1.4 >sigma
1 141 GLU 5 18 26 11 42.3 -0.2 .
1 142 ALA 3 20 19 12 63.2 1.1 >sigma
1 143 ASN 6 36 33 18 54.5 0.6 .
1 144 GLN 7 33 37 24 64.9 1.2 >sigma
1 145 SER 4 13 13 8 61.5 1.0 .
1 146 GLY 3 7 15 5 33.3 -0.7 .
1 147 SER 4 18 15 11 73.3 1.7 >sigma
1 148 GLU 5 9 15 6 40.0 -0.3 .
1 149 VAL 5 15 18 9 50.0 0.3 .
1 150 THR 4 20 34 11 32.4 -0.7 .
1 151 LYS 7 17 37 11 29.7 -0.9 .
1 152 VAL 5 20 43 10 23.3 -1.3 >sigma
1 153 GLN 7 13 29 10 34.5 -0.6 .
1 154 LYS 7 16 52 10 19.2 -1.5 >sigma
1 155 ILE 6 24 50 10 20.0 -1.5 >sigma
1 156 ALA 3 9 21 7 33.3 -0.7 .
1 157 LEU 7 17 42 11 26.2 -1.1 >sigma
1 158 TYR 6 58 53 30 56.6 0.7 .
1 159 GLY 3 23 28 13 46.4 0.1 .
1 160 SER 4 29 16 8 50.0 0.3 .
1 161 THR 4 24 20 14 70.0 1.5 >sigma
stop_
save_
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