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 |
|
|
650670 |
6y6m   |
34493 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6y6m
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 165
_NOE_completeness_stats.Total_atom_count 2549
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 893
_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 47.2
_NOE_completeness_stats.Constraint_unexpanded_count 1718
_NOE_completeness_stats.Constraint_count 1718
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1890
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 466
_NOE_completeness_stats.Constraint_surplus_count 134
_NOE_completeness_stats.Constraint_observed_count 1118
_NOE_completeness_stats.Constraint_expected_count 1769
_NOE_completeness_stats.Constraint_matched_count 835
_NOE_completeness_stats.Constraint_unmatched_count 283
_NOE_completeness_stats.Constraint_exp_nonobs_count 934
_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 402 589 300 50.9 0.7 .
medium-range 119 246 89 36.2 -1.0 >sigma
long-range 597 934 446 47.8 0.3 .
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 5 4 0 0 2 2 0 0 0 0 . 0 80.0 80.0
shell 2.00 2.50 195 138 0 6 65 50 11 5 1 0 . 0 70.8 71.0
shell 2.50 3.00 314 199 0 4 33 91 57 12 2 0 . 0 63.4 66.3
shell 3.00 3.50 489 223 0 1 8 89 94 25 6 0 . 0 45.6 56.2
shell 3.50 4.00 766 271 0 0 2 32 133 83 15 6 . 0 35.4 47.2
shell 4.00 4.50 1351 181 0 0 0 8 52 83 29 9 . 0 13.4 32.6
shell 4.50 5.00 1709 61 0 0 0 0 4 27 20 10 . 0 3.6 22.3
shell 5.00 5.50 2152 33 0 0 0 0 2 3 18 10 . 0 1.5 15.9
shell 5.50 6.00 2553 7 0 0 0 0 0 1 5 1 . 0 0.3 11.7
shell 6.00 6.50 2897 1 0 0 0 0 0 0 1 0 . 0 0.0 9.0
shell 6.50 7.00 3180 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 7.00 7.50 3261 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 7.50 8.00 3558 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.00 8.50 3834 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.50 9.00 4116 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
sums . . 30380 1118 0 11 110 272 353 239 97 36 . 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 -2.5 >sigma
1 2 ALA 3 1 7 1 14.3 -1.7 >sigma
1 3 ASP 4 2 7 2 28.6 -1.0 .
1 4 ASP 4 4 7 3 42.9 -0.2 .
1 5 GLU 5 7 8 6 75.0 1.5 >sigma
1 6 GLU 5 7 7 5 71.4 1.3 >sigma
1 7 ARG 7 8 9 4 44.4 -0.1 .
1 8 GLU 5 6 20 4 20.0 -1.4 >sigma
1 9 THR 4 17 21 14 66.7 1.0 >sigma
1 10 GLY 3 11 22 8 36.4 -0.6 .
1 11 ILE 6 24 38 14 36.8 -0.5 .
1 12 ILE 6 27 61 21 34.4 -0.7 .
1 13 GLU 5 11 27 9 33.3 -0.7 .
1 14 LYS 7 16 31 14 45.2 -0.1 .
1 15 LEU 7 35 47 26 55.3 0.4 .
1 16 LEU 7 12 33 10 30.3 -0.9 .
1 17 HIS 6 3 9 1 11.1 -1.9 >sigma
1 18 SER 4 3 14 1 7.1 -2.1 >sigma
1 19 TYR 6 9 32 9 28.1 -1.0 .
1 20 GLY 3 3 25 3 12.0 -1.8 >sigma
1 21 PHE 7 9 36 8 22.2 -1.3 >sigma
1 22 ILE 6 29 50 24 48.0 0.1 .
1 23 GLN 7 19 32 13 40.6 -0.3 .
1 24 CYS 4 8 21 1 4.8 -2.2 >sigma
1 25 CYS 4 3 15 3 20.0 -1.4 >sigma
1 26 GLU 5 5 18 5 27.8 -1.0 >sigma
1 27 ARG 7 9 28 7 25.0 -1.2 >sigma
1 28 GLN 7 5 10 3 30.0 -0.9 .
1 29 ALA 3 13 20 9 45.0 -0.1 .
1 30 ARG 7 5 13 3 23.1 -1.3 >sigma
1 31 LEU 7 21 30 15 50.0 0.2 .
1 32 PHE 7 2 17 2 11.8 -1.8 >sigma
1 33 PHE 7 21 56 15 26.8 -1.1 >sigma
1 34 HIS 6 2 17 1 5.9 -2.2 >sigma
1 35 PHE 7 22 49 16 32.7 -0.8 .
1 36 SER 4 2 10 2 20.0 -1.4 >sigma
1 37 GLN 7 7 21 4 19.0 -1.5 >sigma
1 38 PHE 7 41 44 25 56.8 0.5 .
1 39 SER 4 8 9 4 44.4 -0.1 .
1 40 GLY 3 3 4 1 25.0 -1.2 >sigma
1 41 ASN 6 3 14 3 21.4 -1.3 >sigma
1 42 ILE 6 36 41 30 73.2 1.4 >sigma
1 43 ASP 4 9 14 8 57.1 0.5 .
1 44 HIS 6 6 15 6 40.0 -0.4 .
1 45 LEU 7 35 60 32 53.3 0.3 .
1 46 LYS 7 9 14 7 50.0 0.2 .
1 47 ILE 6 26 35 19 54.3 0.4 .
1 48 GLY 3 8 15 5 33.3 -0.7 .
1 49 ASP 4 4 21 3 14.3 -1.7 >sigma
1 50 PRO 5 13 24 9 37.5 -0.5 .
1 51 VAL 5 30 48 25 52.1 0.3 .
1 52 GLU 5 25 33 21 63.6 0.9 .
1 53 PHE 7 37 61 32 52.5 0.3 .
1 54 GLU 5 11 25 7 28.0 -1.0 .
1 55 MET 6 21 27 11 40.7 -0.3 .
1 56 THR 4 12 15 6 40.0 -0.4 .
1 57 TYR 6 11 15 9 60.0 0.7 .
1 58 ASP 4 9 21 8 38.1 -0.5 .
1 59 ARG 7 3 8 3 37.5 -0.5 .
1 60 ARG 7 9 13 7 53.8 0.4 .
1 61 THR 4 12 17 9 52.9 0.3 .
1 62 GLY 3 5 11 5 45.5 -0.1 .
1 63 LYS 7 5 18 5 27.8 -1.0 >sigma
1 64 PRO 5 8 20 5 25.0 -1.2 >sigma
1 65 ILE 6 15 31 10 32.3 -0.8 .
1 66 ALA 3 18 25 15 60.0 0.7 .
1 67 SER 4 9 21 4 19.0 -1.5 >sigma
1 68 GLN 7 0 13 0 0.0 -2.5 >sigma
1 69 VAL 5 35 48 27 56.3 0.5 .
1 70 SER 4 9 11 6 54.5 0.4 .
1 71 LYS 7 15 29 11 37.9 -0.5 .
1 72 ILE 6 25 35 18 51.4 0.2 .
1 73 ALA 3 11 6 5 83.3 1.9 >sigma
1 74 PRO 5 4 6 3 50.0 0.2 .
1 75 GLU 5 1 8 1 12.5 -1.8 >sigma
1 76 VAL 5 16 22 11 50.0 0.2 .
1 77 VAL 5 21 20 12 60.0 0.7 .
1 78 LEU 7 17 17 10 58.8 0.6 .
1 79 SER 4 11 8 5 62.5 0.8 .
1 80 GLU 5 10 10 7 70.0 1.2 >sigma
1 81 GLU 5 11 9 7 77.8 1.6 >sigma
1 82 ARG 7 11 8 6 75.0 1.5 >sigma
1 83 VAL 5 29 33 20 60.6 0.7 .
1 84 THR 4 17 20 14 70.0 1.2 >sigma
1 85 GLY 3 10 24 10 41.7 -0.3 .
1 86 THR 4 20 22 16 72.7 1.3 >sigma
1 87 VAL 5 40 50 30 60.0 0.7 .
1 88 THR 4 19 18 13 72.2 1.3 >sigma
1 89 THR 4 21 22 17 77.3 1.6 >sigma
1 90 GLU 5 18 20 14 70.0 1.2 >sigma
1 91 LEU 7 35 32 24 75.0 1.5 >sigma
1 92 ARG 7 11 10 8 80.0 1.7 >sigma
1 93 THR 4 11 16 10 62.5 0.8 .
1 94 ASP 4 4 8 4 50.0 0.2 .
1 95 SER 4 4 7 3 42.9 -0.2 .
1 96 ALA 3 4 7 4 57.1 0.5 .
1 97 ASN 6 4 7 4 57.1 0.5 .
1 98 ASN 6 6 9 4 44.4 -0.1 .
1 99 VAL 5 10 15 8 53.3 0.3 .
1 100 LEU 7 10 12 9 75.0 1.5 >sigma
1 101 ASN 6 8 9 7 77.8 1.6 >sigma
1 102 SER 4 4 9 4 44.4 -0.1 .
1 103 SER 4 8 9 6 66.7 1.0 >sigma
1 104 GLU 5 9 9 7 77.8 1.6 >sigma
1 105 THR 4 16 17 11 64.7 0.9 .
1 106 THR 4 18 18 15 83.3 1.9 >sigma
1 107 GLY 3 8 20 6 30.0 -0.9 .
1 108 ARG 7 16 42 14 33.3 -0.7 .
1 109 ILE 6 45 56 34 60.7 0.7 .
1 110 SER 4 19 20 14 70.0 1.2 >sigma
1 111 TYR 6 26 45 20 44.4 -0.1 .
1 112 GLU 5 12 12 9 75.0 1.5 >sigma
1 113 ASN 6 8 17 7 41.2 -0.3 .
1 114 ARG 7 2 7 2 28.6 -1.0 .
1 115 GLY 3 4 7 2 28.6 -1.0 .
1 116 GLU 5 15 18 10 55.6 0.4 .
1 117 CYS 4 10 11 7 63.6 0.9 .
1 118 PHE 7 10 24 9 37.5 -0.5 .
1 119 PHE 7 15 26 12 46.2 -0.0 .
1 120 LEU 7 26 39 20 51.3 0.2 .
1 121 PRO 5 15 25 13 52.0 0.3 .
1 122 TYR 6 23 45 16 35.6 -0.6 .
1 123 THR 4 15 21 11 52.4 0.3 .
1 124 LYS 7 18 21 15 71.4 1.3 >sigma
1 125 ASP 4 7 11 7 63.6 0.9 .
1 126 ASP 4 7 18 6 33.3 -0.7 .
1 127 VAL 5 32 31 20 64.5 0.9 .
1 128 GLU 5 9 12 6 50.0 0.2 .
1 129 GLY 3 5 9 5 55.6 0.4 .
1 130 ASN 6 7 7 4 57.1 0.5 .
1 131 VAL 5 14 21 10 47.6 0.0 .
1 132 ASN 6 9 7 6 85.7 2.0 >sigma
1 133 LEU 7 19 33 14 42.4 -0.2 .
1 134 ARG 7 17 13 10 76.9 1.6 >sigma
1 135 ALA 3 26 22 18 81.8 1.8 >sigma
1 136 GLY 3 10 11 8 72.7 1.3 >sigma
1 137 ASP 4 16 19 10 52.6 0.3 .
1 138 LYS 7 16 27 15 55.6 0.4 .
1 139 VAL 5 32 48 26 54.2 0.4 .
1 140 SER 4 13 21 11 52.4 0.3 .
1 141 PHE 7 50 65 41 63.1 0.8 .
1 142 GLN 7 8 18 7 38.9 -0.4 .
1 143 ILE 6 21 34 17 50.0 0.2 .
1 144 ALA 3 20 19 12 63.2 0.8 .
1 145 THR 4 23 23 12 52.2 0.3 .
1 146 ASN 6 12 19 8 42.1 -0.3 .
1 147 GLN 7 5 9 4 44.4 -0.1 .
1 148 ARG 7 6 15 5 33.3 -0.7 .
1 149 GLY 3 8 12 5 41.7 -0.3 .
1 150 ASN 6 7 13 4 30.8 -0.9 .
1 151 LEU 7 14 27 7 25.9 -1.1 >sigma
1 152 GLY 3 8 11 5 45.5 -0.1 .
1 153 ALA 3 16 26 15 57.7 0.6 .
1 154 CYS 4 12 18 11 61.1 0.7 .
1 155 HIS 6 7 15 7 46.7 -0.0 .
1 156 ILE 6 36 56 31 55.4 0.4 .
1 157 ARG 7 10 12 7 58.3 0.6 .
1 158 LEU 7 25 49 22 44.9 -0.1 .
1 159 GLU 5 16 18 12 66.7 1.0 >sigma
1 160 ASN 6 11 18 9 50.0 0.2 .
1 161 PRO 5 13 22 9 40.9 -0.3 .
1 162 ALA 3 11 11 6 54.5 0.4 .
1 163 GLN 7 4 8 3 37.5 -0.5 .
1 164 PRO 5 3 9 2 22.2 -1.3 >sigma
1 165 VAL 5 2 3 1 33.3 -0.7 .
stop_
save_
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