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 |
|
|
557593 |
2l9l   |
17477 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l9l
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 170
_NOE_completeness_stats.Total_atom_count 2379
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 726
_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 43.8
_NOE_completeness_stats.Constraint_unexpanded_count 1465
_NOE_completeness_stats.Constraint_count 1465
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1302
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 195
_NOE_completeness_stats.Constraint_intraresidue_count 213
_NOE_completeness_stats.Constraint_surplus_count 31
_NOE_completeness_stats.Constraint_observed_count 1026
_NOE_completeness_stats.Constraint_expected_count 1276
_NOE_completeness_stats.Constraint_matched_count 559
_NOE_completeness_stats.Constraint_unmatched_count 467
_NOE_completeness_stats.Constraint_exp_nonobs_count 717
_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 433 488 261 53.5 1.0 >sigma
medium-range 119 156 55 35.3 -0.7 .
long-range 474 632 243 38.4 -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 14 12 0 2 4 4 2 0 0 0 . 0 85.7 85.7
shell 2.00 2.50 171 131 0 15 70 24 11 10 1 0 . 0 76.6 77.3
shell 2.50 3.00 213 110 0 2 42 27 30 9 0 0 . 0 51.6 63.6
shell 3.00 3.50 366 141 0 1 14 37 48 25 14 2 . 0 38.5 51.6
shell 3.50 4.00 512 165 0 0 1 24 77 41 16 6 . 0 32.2 43.8
shell 4.00 4.50 907 211 0 0 0 5 58 83 47 18 . 0 23.3 35.3
shell 4.50 5.00 1288 154 0 0 0 0 4 61 65 24 . 0 12.0 26.6
shell 5.00 5.50 1436 80 0 0 0 0 0 7 31 42 . 0 5.6 20.5
shell 5.50 6.00 1623 20 0 0 0 0 0 0 11 9 . 0 1.2 15.7
shell 6.00 6.50 1996 2 0 0 0 0 0 0 2 0 . 0 0.1 12.0
shell 6.50 7.00 2247 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5
shell 7.00 7.50 2448 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8
shell 7.50 8.00 2663 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.00 8.50 2957 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 3333 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
sums . . 22174 1026 0 20 131 121 230 236 187 101 . 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 2 0 0.0 -2.2 >sigma
1 2 LYS 7 0 4 0 0.0 -2.2 >sigma
1 3 SER 4 0 4 0 0.0 -2.2 >sigma
1 4 GLY 3 0 5 0 0.0 -2.2 >sigma
1 5 HIS 6 0 5 0 0.0 -2.2 >sigma
1 6 GLY 3 0 5 0 0.0 -2.2 >sigma
1 7 CYS 4 3 10 3 30.0 -0.7 .
1 8 SER 4 6 13 4 30.8 -0.6 .
1 9 GLU 5 8 7 5 71.4 1.4 >sigma
1 10 PRO 5 5 7 4 57.1 0.7 .
1 11 LEU 7 17 20 8 40.0 -0.2 .
1 12 GLY 3 19 24 14 58.3 0.7 .
1 13 LEU 7 18 25 9 36.0 -0.4 .
1 14 LYS 7 13 10 7 70.0 1.3 >sigma
1 15 ASN 6 12 10 6 60.0 0.8 .
1 16 ASN 6 17 15 7 46.7 0.1 .
1 17 THR 4 11 13 4 30.8 -0.6 .
1 18 ILE 6 7 15 3 20.0 -1.2 >sigma
1 19 PRO 5 3 2 1 50.0 0.3 .
1 20 ASP 4 10 7 6 85.7 2.1 >sigma
1 21 SER 4 5 5 3 60.0 0.8 .
1 22 GLN 7 5 17 3 17.6 -1.3 >sigma
1 23 MET 6 9 24 5 20.8 -1.1 >sigma
1 24 SER 4 10 12 8 66.7 1.1 >sigma
1 25 ALA 3 21 27 15 55.6 0.6 .
1 26 SER 4 11 11 7 63.6 1.0 .
1 27 SER 4 8 8 4 50.0 0.3 .
1 28 SER 4 15 10 7 70.0 1.3 >sigma
1 29 TYR 6 16 17 11 64.7 1.0 >sigma
1 30 LYS 7 3 6 3 50.0 0.3 .
1 31 THR 4 0 6 0 0.0 -2.2 >sigma
1 32 TRP 10 0 7 0 0.0 -2.2 >sigma
1 33 ASN 6 0 6 0 0.0 -2.2 >sigma
1 34 LEU 7 0 8 0 0.0 -2.2 >sigma
1 35 ARG 7 0 8 0 0.0 -2.2 >sigma
1 36 ALA 3 4 6 2 33.3 -0.5 .
1 37 PHE 7 4 5 3 60.0 0.8 .
1 38 GLY 3 4 7 3 42.9 -0.0 .
1 39 TRP 10 0 6 0 0.0 -2.2 >sigma
1 40 TYR 6 0 3 0 0.0 -2.2 >sigma
1 41 PRO 5 8 13 5 38.5 -0.3 .
1 42 HIS 6 13 11 5 45.5 0.1 .
1 43 LEU 7 27 29 10 34.5 -0.5 .
1 44 GLY 3 19 16 5 31.3 -0.6 .
1 45 ARG 7 8 9 4 44.4 0.0 .
1 46 LEU 7 10 16 8 50.0 0.3 .
1 47 ASP 4 8 9 6 66.7 1.1 >sigma
1 48 ASN 6 7 6 2 33.3 -0.5 .
1 49 GLN 7 5 4 3 75.0 1.5 >sigma
1 50 GLY 3 6 8 4 50.0 0.3 .
1 51 LYS 7 3 9 2 22.2 -1.1 >sigma
1 52 ILE 6 17 28 11 39.3 -0.2 .
1 53 ASN 6 13 13 5 38.5 -0.3 .
1 54 ALA 3 20 28 11 39.3 -0.2 .
1 55 TRP 10 26 27 8 29.6 -0.7 .
1 56 THR 4 29 29 16 55.2 0.6 .
1 57 ALA 3 22 24 15 62.5 0.9 .
1 58 GLN 7 10 11 4 36.4 -0.4 .
1 59 SER 4 7 10 6 60.0 0.8 .
1 60 ASN 6 14 18 10 55.6 0.6 .
1 61 SER 4 14 13 9 69.2 1.3 >sigma
1 62 ALA 3 13 19 9 47.4 0.2 .
1 63 LYS 7 5 7 3 42.9 -0.0 .
1 64 GLU 5 8 8 4 50.0 0.3 .
1 65 TRP 10 17 19 7 36.8 -0.3 .
1 66 LEU 7 25 45 15 33.3 -0.5 .
1 67 GLN 7 18 20 11 55.0 0.6 .
1 68 VAL 5 23 32 13 40.6 -0.2 .
1 69 ASP 4 9 13 4 30.8 -0.6 .
1 70 LEU 7 18 30 8 26.7 -0.8 .
1 71 GLY 3 15 17 9 52.9 0.5 .
1 72 THR 4 16 18 9 50.0 0.3 .
1 73 GLN 7 9 11 7 63.6 1.0 .
1 74 ARG 7 13 19 10 52.6 0.4 .
1 75 GLN 7 13 12 6 50.0 0.3 .
1 76 VAL 5 34 35 22 62.9 0.9 .
1 77 THR 4 29 26 15 57.7 0.7 .
1 78 GLY 3 32 16 13 81.3 1.9 >sigma
1 79 ILE 6 19 31 14 45.2 0.1 .
1 80 ILE 6 17 32 9 28.1 -0.8 .
1 81 THR 4 19 16 12 75.0 1.5 >sigma
1 82 GLN 7 12 10 7 70.0 1.3 >sigma
1 83 GLY 3 9 19 6 31.6 -0.6 .
1 84 ALA 3 14 20 8 40.0 -0.2 .
1 85 ARG 7 11 14 7 50.0 0.3 .
1 86 ASP 4 11 9 8 88.9 2.2 >sigma
1 87 PHE 7 8 5 4 80.0 1.8 >sigma
1 88 GLY 3 4 5 2 40.0 -0.2 .
1 89 HIS 6 6 8 2 25.0 -0.9 .
1 90 ILE 6 12 20 8 40.0 -0.2 .
1 91 GLN 7 16 20 10 50.0 0.3 .
1 92 TYR 6 15 28 10 35.7 -0.4 .
1 93 VAL 5 34 43 15 34.9 -0.4 .
1 94 ALA 3 15 18 9 50.0 0.3 .
1 95 SER 4 10 19 5 26.3 -0.9 .
1 96 TYR 6 16 27 9 33.3 -0.5 .
1 97 LYS 7 13 21 7 33.3 -0.5 .
1 98 VAL 5 21 24 10 41.7 -0.1 .
1 99 ALA 3 35 24 14 58.3 0.7 .
1 100 HIS 6 30 26 14 53.8 0.5 .
1 101 SER 4 20 18 9 50.0 0.3 .
1 102 ASP 4 11 12 6 50.0 0.3 .
1 103 ASP 4 6 14 3 21.4 -1.1 >sigma
1 104 GLY 3 10 13 5 38.5 -0.3 .
1 105 VAL 5 16 14 7 50.0 0.3 .
1 106 GLN 7 14 12 8 66.7 1.1 >sigma
1 107 TRP 10 21 13 6 46.2 0.1 .
1 108 THR 4 20 14 9 64.3 1.0 >sigma
1 109 VAL 5 19 25 10 40.0 -0.2 .
1 110 TYR 6 12 15 6 40.0 -0.2 .
1 111 GLU 5 13 13 7 53.8 0.5 .
1 112 GLU 5 6 10 5 50.0 0.3 .
1 113 GLN 7 5 8 4 50.0 0.3 .
1 114 GLY 3 6 8 4 50.0 0.3 .
1 115 SER 4 7 8 3 37.5 -0.3 .
1 116 SER 4 6 16 4 25.0 -0.9 .
1 117 LYS 7 7 7 3 42.9 -0.0 .
1 118 VAL 5 17 28 12 42.9 -0.0 .
1 119 PHE 7 17 12 8 66.7 1.1 >sigma
1 120 GLN 7 11 8 4 50.0 0.3 .
1 121 GLY 3 12 9 7 77.8 1.7 >sigma
1 122 ASN 6 10 9 6 66.7 1.1 >sigma
1 123 LEU 7 6 5 3 60.0 0.8 .
1 124 ASP 4 8 12 3 25.0 -0.9 .
1 125 ASN 6 12 22 7 31.8 -0.6 .
1 126 ASN 6 5 9 3 33.3 -0.5 .
1 127 SER 4 4 6 2 33.3 -0.5 .
1 128 HIS 6 10 8 5 62.5 0.9 .
1 129 LYS 7 9 10 5 50.0 0.3 .
1 130 LYS 7 2 11 2 18.2 -1.3 >sigma
1 131 ASN 6 7 10 5 50.0 0.3 .
1 132 ILE 6 12 12 8 66.7 1.1 >sigma
1 133 PHE 7 20 19 10 52.6 0.4 .
1 134 GLU 5 7 7 5 71.4 1.4 >sigma
1 135 LYS 7 5 4 3 75.0 1.5 >sigma
1 136 PRO 5 7 8 5 62.5 0.9 .
1 137 PHE 7 8 11 5 45.5 0.1 .
1 138 MET 6 14 14 6 42.9 -0.0 .
1 139 ALA 3 23 22 16 72.7 1.4 >sigma
1 140 ARG 7 16 25 10 40.0 -0.2 .
1 141 TYR 6 16 26 8 30.8 -0.6 .
1 142 VAL 5 41 35 19 54.3 0.5 .
1 143 ARG 7 18 15 11 73.3 1.5 >sigma
1 144 VAL 5 27 38 14 36.8 -0.3 .
1 145 LEU 7 16 17 9 52.9 0.5 .
1 146 PRO 5 7 11 5 45.5 0.1 .
1 147 VAL 5 23 29 14 48.3 0.2 .
1 148 SER 4 14 15 8 53.3 0.5 .
1 149 TRP 10 27 39 17 43.6 -0.0 .
1 150 HIS 6 7 12 5 41.7 -0.1 .
1 151 ASN 6 1 10 1 10.0 -1.7 >sigma
1 152 ARG 7 9 22 4 18.2 -1.3 >sigma
1 153 ILE 6 35 39 17 43.6 -0.0 .
1 154 THR 4 46 28 21 75.0 1.5 >sigma
1 155 LEU 7 16 38 9 23.7 -1.0 .
1 156 ARG 7 10 22 4 18.2 -1.3 >sigma
1 157 LEU 7 8 17 5 29.4 -0.7 .
1 158 GLU 5 4 11 3 27.3 -0.8 .
1 159 LEU 7 10 27 4 14.8 -1.4 >sigma
1 160 LEU 7 27 30 15 50.0 0.3 .
1 161 GLY 3 26 17 12 70.6 1.3 >sigma
1 162 CYS 4 13 14 7 50.0 0.3 .
1 163 LEU 7 11 15 5 33.3 -0.5 .
1 164 GLU 5 5 5 3 60.0 0.8 .
stop_
save_
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