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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549599 |
2luz   |
18547 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2luz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 192
_NOE_completeness_stats.Total_atom_count 2765
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 978
_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 56.8
_NOE_completeness_stats.Constraint_unexpanded_count 2676
_NOE_completeness_stats.Constraint_count 2676
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2383
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 207
_NOE_completeness_stats.Constraint_intraresidue_count 431
_NOE_completeness_stats.Constraint_surplus_count 49
_NOE_completeness_stats.Constraint_observed_count 1989
_NOE_completeness_stats.Constraint_expected_count 2337
_NOE_completeness_stats.Constraint_matched_count 1327
_NOE_completeness_stats.Constraint_unmatched_count 662
_NOE_completeness_stats.Constraint_exp_nonobs_count 1010
_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 596 716 413 57.7 0.8 .
medium-range 447 450 257 57.1 0.2 .
long-range 946 1171 657 56.1 -1.0 .
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 8 0 0 0 3 0 0 5 0 . 0 72.7 72.7
shell 2.00 2.50 252 211 0 3 0 133 0 0 72 0 . 3 83.7 83.3
shell 2.50 3.00 449 328 0 1 0 92 0 0 225 0 . 10 73.1 76.8
shell 3.00 3.50 589 356 0 0 0 42 0 0 286 0 . 28 60.4 69.4
shell 3.50 4.00 1036 424 0 0 0 2 0 0 355 0 . 67 40.9 56.8
shell 4.00 4.50 1599 381 0 0 0 0 0 0 303 0 . 78 23.8 43.4
shell 4.50 5.00 2365 187 0 0 0 0 0 0 92 0 . 95 7.9 30.1
shell 5.00 5.50 2797 66 0 0 0 0 0 0 12 0 . 54 2.4 21.6
shell 5.50 6.00 3192 26 0 0 0 0 0 0 0 0 . 26 0.8 16.2
shell 6.00 6.50 3568 2 0 0 0 0 0 0 0 0 . 2 0.1 12.5
shell 6.50 7.00 4059 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 7.00 7.50 4495 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1
shell 7.50 8.00 4918 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.00 8.50 5454 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.50 9.00 5590 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
sums . . 40374 1989 0 4 0 272 0 0 1,350 0 . 363 . .
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 11 MET 6 0 5 0 0.0 -3.3 >sigma
1 12 ALA 3 0 8 0 0.0 -3.3 >sigma
1 13 SER 4 0 7 0 0.0 -3.3 >sigma
1 14 GLY 3 0 7 0 0.0 -3.3 >sigma
1 15 GLN 7 3 5 1 20.0 -2.1 >sigma
1 16 ALA 3 6 11 4 36.4 -1.2 >sigma
1 17 THR 4 16 19 10 52.6 -0.2 .
1 18 GLU 5 20 16 13 81.3 1.4 >sigma
1 19 ARG 7 32 34 19 55.9 -0.1 .
1 20 ALA 3 28 22 18 81.8 1.4 >sigma
1 21 LEU 7 52 50 32 64.0 0.4 .
1 22 GLY 3 14 11 10 90.9 2.0 >sigma
1 23 ARG 7 14 11 10 90.9 2.0 >sigma
1 24 ARG 7 28 30 21 70.0 0.8 .
1 25 THR 4 14 14 10 71.4 0.8 .
1 26 ILE 6 51 46 34 73.9 1.0 .
1 27 PRO 5 10 10 6 60.0 0.2 .
1 28 ALA 3 14 17 9 52.9 -0.2 .
1 29 GLY 3 14 11 7 63.6 0.4 .
1 30 GLU 5 12 9 8 88.9 1.9 >sigma
1 31 ALA 3 26 26 18 69.2 0.7 .
1 32 ARG 7 25 27 16 59.3 0.1 .
1 33 SER 4 36 28 20 71.4 0.8 .
1 34 ILE 6 64 63 42 66.7 0.6 .
1 35 ILE 6 54 45 34 75.6 1.1 >sigma
1 36 ILE 6 60 60 37 61.7 0.3 .
1 37 ARG 7 40 46 32 69.6 0.7 .
1 38 GLN 7 30 37 19 51.4 -0.3 .
1 39 ARG 7 23 27 13 48.1 -0.5 .
1 40 TYR 6 49 51 35 68.6 0.7 .
1 41 ASP 4 11 7 5 71.4 0.8 .
1 42 ALA 3 26 20 18 90.0 1.9 >sigma
1 43 PRO 5 17 18 11 61.1 0.2 .
1 44 VAL 5 46 44 26 59.1 0.1 .
1 45 ASP 4 17 17 10 58.8 0.1 .
1 46 GLU 5 23 24 13 54.2 -0.2 .
1 47 VAL 5 47 52 34 65.4 0.5 .
1 48 TRP 10 55 69 41 59.4 0.2 .
1 49 SER 4 16 15 8 53.3 -0.2 .
1 50 ALA 3 31 26 17 65.4 0.5 .
1 51 CYS 4 12 24 8 33.3 -1.4 >sigma
1 52 THR 4 20 18 11 61.1 0.2 .
1 53 ASP 4 9 19 7 36.8 -1.2 >sigma
1 54 PRO 5 14 24 12 50.0 -0.4 .
1 55 ASN 6 12 14 8 57.1 0.0 .
1 56 ARG 7 33 36 23 63.9 0.4 .
1 57 ILE 6 33 52 27 51.9 -0.3 .
1 58 ASN 6 13 19 10 52.6 -0.2 .
1 59 ARG 7 13 21 11 52.4 -0.3 .
1 60 TRP 10 33 61 22 36.1 -1.2 >sigma
1 61 PHE 7 26 39 21 53.8 -0.2 .
1 62 ILE 6 31 37 19 51.4 -0.3 .
1 63 GLU 5 14 16 9 56.3 -0.0 .
1 64 PRO 5 19 39 16 41.0 -0.9 .
1 65 LYS 7 15 13 8 61.5 0.3 .
1 66 GLY 3 18 12 10 83.3 1.5 >sigma
1 67 ASP 4 11 16 7 43.8 -0.8 .
1 68 LEU 7 23 35 17 48.6 -0.5 .
1 69 ARG 7 8 14 3 21.4 -2.0 >sigma
1 70 GLU 5 9 15 6 40.0 -1.0 .
1 71 GLY 3 6 8 4 50.0 -0.4 .
1 72 GLY 3 7 12 2 16.7 -2.3 >sigma
1 73 ASN 6 14 16 11 68.8 0.7 .
1 74 PHE 7 30 64 25 39.1 -1.0 >sigma
1 75 ALA 3 22 23 17 73.9 1.0 .
1 76 LEU 7 45 59 37 62.7 0.3 .
1 77 GLN 7 13 13 10 76.9 1.2 >sigma
1 78 GLY 3 9 8 6 75.0 1.1 >sigma
1 79 ASN 6 16 24 11 45.8 -0.6 .
1 80 ALA 3 24 30 20 66.7 0.6 .
1 81 SER 4 21 16 11 68.8 0.7 .
1 82 GLY 3 12 17 6 35.3 -1.2 >sigma
1 83 ASP 4 13 17 9 52.9 -0.2 .
1 84 ILE 6 36 51 27 52.9 -0.2 .
1 85 LEU 7 25 34 20 58.8 0.1 .
1 86 ARG 7 12 19 6 31.6 -1.5 >sigma
1 87 CYS 4 12 23 10 43.5 -0.8 .
1 88 GLU 5 18 15 10 66.7 0.6 .
1 89 PRO 5 18 19 13 68.4 0.7 .
1 90 PRO 5 7 23 5 21.7 -2.0 >sigma
1 91 ARG 7 9 19 6 31.6 -1.5 >sigma
1 92 ARG 7 20 27 11 40.7 -0.9 .
1 93 LEU 7 24 41 19 46.3 -0.6 .
1 94 THR 4 25 32 20 62.5 0.3 .
1 95 ILE 6 42 57 32 56.1 -0.0 .
1 96 SER 4 18 26 16 61.5 0.3 .
1 97 TRP 10 33 64 25 39.1 -1.0 >sigma
1 98 VAL 5 28 21 17 81.0 1.4 >sigma
1 99 TYR 6 42 40 28 70.0 0.8 .
1 100 GLU 5 15 10 7 70.0 0.8 .
1 101 GLY 3 6 6 4 66.7 0.6 .
1 102 LYS 7 19 27 14 51.9 -0.3 .
1 103 PRO 5 8 8 6 75.0 1.1 >sigma
1 104 ASP 4 9 14 9 64.3 0.4 .
1 105 SER 4 15 28 13 46.4 -0.6 .
1 106 GLU 5 20 27 15 55.6 -0.1 .
1 107 VAL 5 40 41 30 73.2 0.9 .
1 108 GLU 5 14 23 10 43.5 -0.8 .
1 109 LEU 7 37 49 21 42.9 -0.8 .
1 110 ARG 7 14 23 11 47.8 -0.5 .
1 111 LEU 7 43 52 28 53.8 -0.2 .
1 112 SER 4 28 12 11 91.7 2.0 >sigma
1 113 GLU 5 22 16 14 87.5 1.8 >sigma
1 114 GLU 5 25 15 12 80.0 1.3 >sigma
1 115 GLY 3 9 5 4 80.0 1.3 >sigma
1 116 ASP 4 6 4 3 75.0 1.1 >sigma
1 117 GLY 3 15 10 7 70.0 0.8 .
1 118 THR 4 44 37 26 70.3 0.8 .
1 119 LEU 7 50 45 29 64.4 0.4 .
1 120 LEU 7 48 60 33 55.0 -0.1 .
1 121 GLU 5 25 30 18 60.0 0.2 .
1 122 LEU 7 56 53 41 77.4 1.2 >sigma
1 123 GLU 5 22 23 12 52.2 -0.3 .
1 124 HIS 6 48 45 31 68.9 0.7 .
1 125 ALA 3 31 31 25 80.6 1.4 >sigma
1 126 THR 4 39 40 28 70.0 0.8 .
1 127 THR 4 23 19 16 84.2 1.6 >sigma
1 128 SER 4 16 16 11 68.8 0.7 .
1 129 GLU 5 16 22 12 54.5 -0.1 .
1 130 GLN 7 11 15 10 66.7 0.6 .
1 131 MET 6 36 52 28 53.8 -0.2 .
1 132 LEU 7 50 63 33 52.4 -0.3 .
1 133 VAL 5 36 41 22 53.7 -0.2 .
1 134 GLU 5 17 22 13 59.1 0.1 .
1 135 VAL 5 44 48 33 68.8 0.7 .
1 136 GLY 3 19 27 11 40.7 -0.9 .
1 137 VAL 5 36 40 23 57.5 0.0 .
1 138 GLY 3 12 14 9 64.3 0.4 .
1 139 TRP 10 39 65 34 52.3 -0.3 .
1 140 GLU 5 21 36 17 47.2 -0.6 .
1 141 MET 6 9 22 6 27.3 -1.7 >sigma
1 142 ALA 3 22 27 14 51.9 -0.3 .
1 143 LEU 7 50 61 33 54.1 -0.2 .
1 144 ASP 4 10 15 7 46.7 -0.6 .
1 145 PHE 7 15 30 9 30.0 -1.5 >sigma
1 146 LEU 7 46 61 29 47.5 -0.5 .
1 147 GLY 3 10 18 8 44.4 -0.7 .
1 148 MET 6 21 24 13 54.2 -0.2 .
1 149 PHE 7 42 57 33 57.9 0.1 .
1 150 ILE 6 34 42 24 57.1 0.0 .
1 151 ARG 7 12 10 6 60.0 0.2 .
1 152 GLY 3 5 6 2 33.3 -1.4 >sigma
1 153 ASP 4 10 9 6 66.7 0.6 .
1 154 LEU 7 28 33 20 60.6 0.2 .
1 155 PRO 5 6 9 5 55.6 -0.1 .
1 156 GLY 3 4 7 4 57.1 0.0 .
1 157 GLY 3 5 6 4 66.7 0.6 .
1 158 PRO 5 6 8 5 62.5 0.3 .
1 159 VAL 5 14 15 10 66.7 0.6 .
1 160 PRO 5 10 9 7 77.8 1.2 >sigma
1 161 GLU 5 13 11 8 72.7 0.9 .
1 162 ASP 4 12 12 6 50.0 -0.4 .
1 163 ALA 3 11 7 7 100.0 2.5 >sigma
1 164 ALA 3 10 6 5 83.3 1.5 >sigma
1 165 GLU 5 6 8 4 50.0 -0.4 .
1 166 GLU 5 6 10 5 50.0 -0.4 .
1 167 PHE 7 5 10 5 50.0 -0.4 .
1 168 GLU 5 8 10 6 60.0 0.2 .
1 169 PRO 5 8 8 5 62.5 0.3 .
1 170 SER 4 11 14 5 35.7 -1.2 >sigma
1 171 PRO 5 10 12 7 58.3 0.1 .
1 172 GLU 5 9 14 6 42.9 -0.8 .
1 173 MET 6 17 25 10 40.0 -1.0 .
1 174 MET 6 17 16 7 43.8 -0.8 .
1 175 ARG 7 14 22 9 40.9 -0.9 .
1 176 ILE 6 27 32 17 53.1 -0.2 .
1 177 SER 4 15 17 8 47.1 -0.6 .
1 178 GLN 7 10 17 7 41.2 -0.9 .
1 179 GLU 5 19 19 13 68.4 0.7 .
1 180 ARG 7 16 41 13 31.7 -1.4 >sigma
1 181 GLY 3 12 18 8 44.4 -0.7 .
1 182 GLU 5 13 15 9 60.0 0.2 .
1 183 ALA 3 13 22 12 54.5 -0.1 .
1 184 TRP 10 75 75 47 62.7 0.3 .
1 185 ALA 3 27 23 15 65.2 0.5 .
1 186 ALA 3 14 14 5 35.7 -1.2 >sigma
1 187 LEU 7 50 44 28 63.6 0.4 .
1 188 VAL 5 53 48 28 58.3 0.1 .
1 189 HIS 6 24 11 8 72.7 0.9 .
1 190 SER 4 12 11 6 54.5 -0.1 .
1 191 GLY 3 5 9 4 44.4 -0.7 .
1 192 SER 4 2 3 2 66.7 0.6 .
stop_
save_
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