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 |
|
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517704 |
2lg1   |
16195 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lg1
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 2995
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1046
_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 35.4
_NOE_completeness_stats.Constraint_unexpanded_count 3101
_NOE_completeness_stats.Constraint_count 3305
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3844
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 27
_NOE_completeness_stats.Constraint_intraresidue_count 1237
_NOE_completeness_stats.Constraint_surplus_count 150
_NOE_completeness_stats.Constraint_observed_count 1891
_NOE_completeness_stats.Constraint_expected_count 3713
_NOE_completeness_stats.Constraint_matched_count 1316
_NOE_completeness_stats.Constraint_unmatched_count 575
_NOE_completeness_stats.Constraint_exp_nonobs_count 2397
_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 570 921 424 46.0 1.0 >sigma
medium-range 398 777 253 32.6 -0.5 .
long-range 923 2015 639 31.7 -0.6 .
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 2.00 135 76 8 11 28 18 7 3 0 0 . 0 56.3 56.3
shell 2.00 2.50 469 293 10 64 102 70 34 11 1 0 . 0 62.5 61.1
shell 2.50 3.00 629 267 2 35 85 61 51 28 5 0 . 0 42.4 51.6
shell 3.00 3.50 981 334 0 8 89 105 84 42 6 0 . 0 34.0 43.8
shell 3.50 4.00 1499 346 0 2 21 130 118 61 14 0 . 0 23.1 35.4
shell 4.00 4.50 2427 314 0 1 9 43 167 79 14 1 . 0 12.9 26.5
shell 4.50 5.00 3012 141 0 1 5 7 36 74 15 2 . 1 4.7 19.4
shell 5.00 5.50 3523 71 0 0 2 8 9 30 17 5 . 0 2.0 14.5
shell 5.50 6.00 4259 26 0 0 3 3 3 7 7 3 . 0 0.6 11.0
shell 6.00 6.50 4803 11 0 0 2 1 3 3 2 0 . 0 0.2 8.6
shell 6.50 7.00 5195 8 0 0 2 0 0 2 3 1 . 0 0.2 7.0
shell 7.00 7.50 5847 1 0 0 0 0 1 0 0 0 . 0 0.0 5.8
shell 7.50 8.00 6251 3 0 0 0 0 0 2 1 0 . 0 0.0 4.8
shell 8.00 8.50 6926 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 7370 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
sums . . 53326 1891 20 122 348 446 513 342 85 12 . 1 . .
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 -2.2 >sigma
1 2 MET 6 2 16 1 6.3 -1.8 >sigma
1 3 THR 4 2 11 1 9.1 -1.6 >sigma
1 4 LYS 7 11 34 5 14.7 -1.3 >sigma
1 5 ASP 4 5 18 4 22.2 -0.8 .
1 6 ASN 6 4 12 2 16.7 -1.2 >sigma
1 7 GLU 5 5 22 2 9.1 -1.6 >sigma
1 8 VAL 5 10 50 7 14.0 -1.3 >sigma
1 9 GLU 5 5 22 5 22.7 -0.8 .
1 10 GLN 7 5 25 3 12.0 -1.5 >sigma
1 11 GLU 5 12 31 7 22.6 -0.8 .
1 12 ASP 4 8 33 7 21.2 -0.9 .
1 13 LEU 7 7 22 3 13.6 -1.4 >sigma
1 14 ALA 3 7 36 7 19.4 -1.0 .
1 15 GLN 7 9 31 5 16.1 -1.2 >sigma
1 16 SER 4 6 12 3 25.0 -0.6 .
1 17 LEU 7 4 10 1 10.0 -1.6 >sigma
1 18 SER 4 15 20 8 40.0 0.3 .
1 19 LEU 7 20 38 13 34.2 -0.1 .
1 20 VAL 5 10 33 6 18.2 -1.1 >sigma
1 21 LYS 7 17 59 7 11.9 -1.5 >sigma
1 22 ASP 4 14 19 3 15.8 -1.2 >sigma
1 23 VAL 5 4 19 3 15.8 -1.2 >sigma
1 24 ILE 6 9 32 7 21.9 -0.8 .
1 25 GLY 3 10 13 5 38.5 0.2 .
1 26 ALA 3 7 18 5 27.8 -0.5 .
1 27 VAL 5 13 43 11 25.6 -0.6 .
1 28 ASP 4 9 14 6 42.9 0.5 .
1 29 SER 4 10 18 5 27.8 -0.5 .
1 30 LYS 7 21 51 12 23.5 -0.7 .
1 31 VAL 5 29 36 19 52.8 1.1 >sigma
1 32 ALA 3 16 25 12 48.0 0.8 .
1 33 SER 4 16 29 11 37.9 0.2 .
1 34 TYR 6 37 44 25 56.8 1.4 >sigma
1 35 GLU 5 31 36 23 63.9 1.8 >sigma
1 36 LYS 7 21 68 18 26.5 -0.5 .
1 37 LYS 7 28 48 18 37.5 0.1 .
1 38 VAL 5 27 42 20 47.6 0.8 .
1 39 ARG 7 20 36 14 38.9 0.2 .
1 40 LEU 7 33 82 24 29.3 -0.4 .
1 41 ASN 6 25 33 17 51.5 1.0 >sigma
1 42 GLU 5 32 31 16 51.6 1.0 >sigma
1 43 ILE 6 38 72 25 34.7 -0.0 .
1 44 TYR 6 50 56 33 58.9 1.5 >sigma
1 45 THR 4 25 31 17 54.8 1.2 >sigma
1 46 LYS 7 32 75 22 29.3 -0.4 .
1 47 THR 4 24 44 18 40.9 0.4 .
1 48 ASP 4 13 25 11 44.0 0.6 .
1 49 SER 4 12 20 8 40.0 0.3 .
1 50 LYS 7 10 21 7 33.3 -0.1 .
1 51 SER 4 16 20 9 45.0 0.6 .
1 52 ILE 6 35 45 22 48.9 0.9 .
1 53 MET 6 30 55 20 36.4 0.1 .
1 54 ARG 7 11 19 8 42.1 0.4 .
1 55 MET 6 27 61 18 29.5 -0.4 .
1 56 LYS 7 14 63 11 17.5 -1.1 >sigma
1 57 SER 4 5 20 4 20.0 -1.0 .
1 58 GLY 3 10 17 10 58.8 1.5 >sigma
1 59 GLN 7 15 38 9 23.7 -0.7 .
1 60 MET 6 18 28 12 42.9 0.5 .
1 61 PHE 7 58 79 39 49.4 0.9 .
1 62 ALA 3 27 28 19 67.9 2.1 >sigma
1 63 LYS 7 32 52 27 51.9 1.1 >sigma
1 64 GLU 5 18 23 14 60.9 1.6 >sigma
1 65 ASP 4 17 30 14 46.7 0.7 .
1 66 LEU 7 53 87 41 47.1 0.8 .
1 67 LYS 7 34 44 23 52.3 1.1 >sigma
1 68 ARG 7 13 29 8 27.6 -0.5 .
1 69 LYS 7 25 84 17 20.2 -0.9 .
1 70 LYS 7 16 55 14 25.5 -0.6 .
1 71 LEU 7 25 66 16 24.2 -0.7 .
1 72 VAL 5 20 39 12 30.8 -0.3 .
1 73 ARG 7 20 58 15 25.9 -0.6 .
1 74 ASP 4 22 28 17 60.7 1.6 >sigma
1 75 GLY 3 14 17 11 64.7 1.9 >sigma
1 76 SER 4 23 17 12 70.6 2.2 >sigma
1 77 VAL 5 36 44 24 54.5 1.2 >sigma
1 78 PHE 7 44 48 27 56.3 1.3 >sigma
1 79 LEU 7 41 81 26 32.1 -0.2 .
1 80 LYS 7 18 58 14 24.1 -0.7 .
1 81 ASN 6 14 38 8 21.1 -0.9 .
1 82 ALA 3 9 18 6 33.3 -0.1 .
1 83 ALA 3 12 21 9 42.9 0.5 .
1 84 GLY 3 14 20 9 45.0 0.6 .
1 85 ARG 7 15 24 9 37.5 0.1 .
1 86 LEU 7 38 56 28 50.0 0.9 .
1 87 LYS 7 21 55 16 29.1 -0.4 .
1 88 GLU 5 21 22 15 68.2 2.1 >sigma
1 89 VAL 5 48 60 31 51.7 1.0 >sigma
1 90 GLN 7 18 42 13 31.0 -0.3 .
1 91 ALA 3 24 31 19 61.3 1.6 >sigma
1 92 VAL 5 37 60 25 41.7 0.4 .
1 93 LEU 7 32 73 21 28.8 -0.4 .
1 94 LEU 7 34 87 23 26.4 -0.5 .
1 95 THR 4 23 47 17 36.2 0.1 .
1 96 ASP 4 12 34 7 20.6 -0.9 .
1 97 ILE 6 47 92 37 40.2 0.3 .
1 98 LEU 7 38 82 26 31.7 -0.2 .
1 99 VAL 5 34 69 25 36.2 0.1 .
1 100 PHE 7 48 74 36 48.6 0.8 .
1 101 LEU 7 44 74 32 43.2 0.5 .
1 102 GLN 7 27 45 24 53.3 1.1 >sigma
1 103 GLU 5 24 22 17 77.3 2.7 >sigma
1 104 LYS 7 17 29 13 44.8 0.6 .
1 105 ASP 4 9 14 6 42.9 0.5 .
1 106 GLN 7 10 11 8 72.7 2.4 >sigma
1 107 LYS 7 27 42 16 38.1 0.2 .
1 108 TYR 6 50 71 39 54.9 1.2 >sigma
1 109 ILE 6 38 66 24 36.4 0.1 .
1 110 PHE 7 57 70 35 50.0 0.9 .
1 111 ALA 3 28 45 25 55.6 1.3 >sigma
1 112 SER 4 8 25 4 16.0 -1.2 >sigma
1 113 LEU 7 22 66 16 24.2 -0.7 .
1 114 ASP 4 2 11 1 9.1 -1.6 >sigma
1 115 GLN 7 4 20 2 10.0 -1.6 >sigma
1 116 LYS 7 7 56 3 5.4 -1.9 >sigma
1 117 SER 4 12 21 6 28.6 -0.4 .
1 118 THR 4 24 41 17 41.5 0.4 .
1 119 VAL 5 48 61 35 57.4 1.4 >sigma
1 120 ILE 6 37 67 29 43.3 0.5 .
1 121 SER 4 14 33 12 36.4 0.1 .
1 122 LEU 7 12 70 8 11.4 -1.5 >sigma
1 123 LYS 7 18 84 16 19.0 -1.0 >sigma
1 124 LYS 7 5 48 4 8.3 -1.7 >sigma
1 125 LEU 7 35 68 24 35.3 0.0 .
1 126 ILE 6 36 60 26 43.3 0.5 .
1 127 VAL 5 30 56 24 42.9 0.5 .
1 128 ARG 7 31 50 17 34.0 -0.1 .
1 129 GLU 5 16 27 12 44.4 0.6 .
1 130 VAL 5 32 46 23 50.0 0.9 .
1 131 ALA 3 6 15 5 33.3 -0.1 .
1 132 HIS 6 9 16 7 43.8 0.5 .
1 133 GLU 5 13 27 9 33.3 -0.1 .
1 134 GLU 5 16 29 14 48.3 0.8 .
1 135 LYS 7 13 38 8 21.1 -0.9 .
1 136 GLY 3 11 25 10 40.0 0.3 .
1 137 LEU 7 36 81 27 33.3 -0.1 .
1 138 PHE 7 43 61 27 44.3 0.6 .
1 139 LEU 7 33 82 17 20.7 -0.9 .
1 140 ILE 6 46 83 39 47.0 0.7 .
1 141 SER 4 14 34 8 23.5 -0.7 .
1 142 MET 6 22 52 18 34.6 -0.0 .
1 143 GLY 3 2 9 0 0.0 -2.2 >sigma
1 144 MET 6 11 27 6 22.2 -0.8 .
1 145 THR 4 8 14 4 28.6 -0.4 .
1 146 ASP 4 5 13 5 38.5 0.2 .
1 147 PRO 5 20 47 15 31.9 -0.2 .
1 148 GLU 5 2 12 2 16.7 -1.2 >sigma
1 149 MET 6 25 53 21 39.6 0.3 .
1 150 VAL 5 17 67 14 20.9 -0.9 .
1 151 GLU 5 10 38 7 18.4 -1.1 >sigma
1 152 VAL 5 23 53 15 28.3 -0.4 .
1 153 HIS 6 30 35 15 42.9 0.5 .
1 154 ALA 3 24 38 21 55.3 1.3 >sigma
1 155 SER 4 11 14 8 57.1 1.4 >sigma
1 156 SER 4 14 25 8 32.0 -0.2 .
1 157 LYS 7 15 38 13 34.2 -0.1 .
1 158 GLU 5 10 19 8 42.1 0.4 .
1 159 GLU 5 29 41 22 53.7 1.2 >sigma
1 160 ARG 7 13 68 10 14.7 -1.3 >sigma
1 161 ASN 6 15 28 13 46.4 0.7 .
1 162 SER 4 21 24 10 41.7 0.4 .
1 163 TRP 10 44 77 31 40.3 0.3 .
1 164 ILE 6 39 66 27 40.9 0.4 .
1 165 GLN 7 22 38 16 42.1 0.4 .
1 166 ILE 6 31 59 23 39.0 0.2 .
1 167 ILE 6 29 78 18 23.1 -0.8 .
1 168 GLN 7 9 35 8 22.9 -0.8 .
1 169 ASP 4 20 20 10 50.0 0.9 .
1 170 THR 4 42 42 26 61.9 1.7 >sigma
1 171 ILE 6 53 87 35 40.2 0.3 .
1 172 ASN 6 15 22 13 59.1 1.5 >sigma
1 173 THR 4 18 27 15 55.6 1.3 >sigma
1 174 LEU 7 36 76 27 35.5 0.0 .
1 175 ASN 6 15 25 8 32.0 -0.2 .
1 176 ARG 7 13 24 12 50.0 0.9 .
1 177 ASP 4 6 18 5 27.8 -0.5 .
1 178 GLU 5 7 15 4 26.7 -0.5 .
1 179 ASP 4 3 9 2 22.2 -0.8 .
1 180 GLU 5 3 21 3 14.3 -1.3 >sigma
1 181 GLY 3 5 23 3 13.0 -1.4 >sigma
1 182 ILE 6 6 34 5 14.7 -1.3 >sigma
1 183 PRO 5 2 26 2 7.7 -1.7 >sigma
1 184 SER 4 8 22 4 18.2 -1.1 >sigma
1 185 GLU 5 9 20 6 30.0 -0.3 .
stop_
save_
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