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 |
|
|
428284 |
2i3e   |
7167 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2i3e
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 222
_NOE_completeness_stats.Total_atom_count 3432
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1190
_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 18.8
_NOE_completeness_stats.Constraint_unexpanded_count 1302
_NOE_completeness_stats.Constraint_count 1302
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2672
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 577
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 724
_NOE_completeness_stats.Constraint_expected_count 2671
_NOE_completeness_stats.Constraint_matched_count 503
_NOE_completeness_stats.Constraint_unmatched_count 221
_NOE_completeness_stats.Constraint_exp_nonobs_count 2168
_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 501 937 359 38.3 1.0 >sigma
medium-range 79 558 50 9.0 -0.5 .
long-range 144 1176 94 8.0 -0.5 .
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 21 2 0 0 1 0 0 0 0 0 . 1 9.5 9.5
shell 2.00 2.50 247 110 1 24 53 10 11 4 5 0 . 2 44.5 41.8
shell 2.50 3.00 471 169 0 1 98 13 27 11 10 3 . 6 35.9 38.0
shell 3.00 3.50 705 111 0 1 9 9 36 16 21 9 . 10 15.7 27.1
shell 3.50 4.00 1227 111 0 0 0 8 38 15 28 3 . 19 9.0 18.8
shell 4.00 4.50 1991 115 0 0 0 0 15 7 49 9 . 35 5.8 13.3
shell 4.50 5.00 2776 65 0 0 0 0 2 5 33 3 . 22 2.3 9.2
shell 5.00 5.50 3700 25 0 0 0 0 0 1 12 3 . 9 0.7 6.4
shell 5.50 6.00 4141 7 0 0 0 0 0 0 0 1 . 6 0.2 4.7
shell 6.00 6.50 4562 8 0 0 0 0 0 0 0 0 . 8 0.2 3.6
shell 6.50 7.00 5043 1 0 0 0 0 0 0 0 0 . 1 0.0 2.9
shell 7.00 7.50 5248 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
shell 7.50 8.00 6020 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0
shell 8.00 8.50 6542 0 0 0 0 0 0 0 0 0 . 0 0.0 1.7
shell 8.50 9.00 7096 0 0 0 0 0 0 0 0 0 . 0 0.0 1.5
sums . . 49790 724 1 26 161 40 129 59 158 31 . 119 . .
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 -1.7 >sigma
1 2 SER 4 0 6 0 0.0 -1.7 >sigma
1 3 HIS 6 0 8 0 0.0 -1.7 >sigma
1 4 MET 6 4 6 2 33.3 0.8 .
1 5 GLU 5 7 7 5 71.4 3.6 >sigma
1 6 LEU 7 3 10 3 30.0 0.5 .
1 7 PRO 5 1 20 1 5.0 -1.3 >sigma
1 8 LEU 7 7 15 5 33.3 0.8 .
1 9 PHE 7 10 27 8 29.6 0.5 .
1 10 PHE 7 13 48 11 22.9 -0.0 .
1 11 GLY 3 8 16 6 37.5 1.1 >sigma
1 12 TRP 10 9 29 6 20.7 -0.2 .
1 13 PHE 7 12 28 10 35.7 1.0 .
1 14 LEU 7 9 30 7 23.3 0.0 .
1 15 LEU 7 7 39 5 12.8 -0.8 .
1 16 PRO 5 1 18 1 5.6 -1.3 >sigma
1 17 GLU 5 4 23 2 8.7 -1.1 >sigma
1 18 GLU 5 7 39 4 10.3 -1.0 .
1 19 GLU 5 4 22 3 13.6 -0.7 .
1 20 GLU 5 5 14 4 28.6 0.4 .
1 21 ARG 7 4 14 3 21.4 -0.1 .
1 22 ILE 6 4 31 3 9.7 -1.0 .
1 23 LYS 7 5 17 4 23.5 0.0 .
1 24 CYS 4 5 13 5 38.5 1.2 >sigma
1 25 ALA 3 6 18 5 27.8 0.4 .
1 26 THR 4 6 28 5 17.9 -0.4 .
1 27 MET 6 4 16 3 18.8 -0.3 .
1 28 ASP 4 2 17 2 11.8 -0.8 .
1 29 PHE 7 8 51 6 11.8 -0.8 .
1 30 LEU 7 7 29 5 17.2 -0.4 .
1 31 LYS 7 3 17 3 17.6 -0.4 .
1 32 THR 4 5 19 5 26.3 0.2 .
1 33 LEU 7 10 48 8 16.7 -0.5 .
1 34 ASP 4 9 14 6 42.9 1.5 >sigma
1 35 THR 4 5 10 4 40.0 1.3 >sigma
1 36 LEU 7 6 39 4 10.3 -1.0 .
1 37 GLU 5 6 12 4 33.3 0.8 .
1 38 ALA 3 6 20 5 25.0 0.1 .
1 39 PHE 7 7 46 5 10.9 -0.9 .
1 40 LYS 7 8 23 6 26.1 0.2 .
1 41 GLU 5 5 14 4 28.6 0.4 .
1 42 HIS 6 6 14 5 35.7 1.0 .
1 43 ILE 6 7 31 6 19.4 -0.3 .
1 44 SER 4 5 15 5 33.3 0.8 .
1 45 GLU 5 3 12 3 25.0 0.1 .
1 46 PHE 7 6 24 4 16.7 -0.5 .
1 47 THR 4 5 24 4 16.7 -0.5 .
1 48 GLY 3 4 9 4 44.4 1.6 >sigma
1 49 GLU 5 6 10 4 40.0 1.3 >sigma
1 50 ALA 3 7 7 5 71.4 3.6 >sigma
1 51 GLU 5 4 15 4 26.7 0.3 .
1 52 LYS 7 6 20 3 15.0 -0.6 .
1 53 GLU 5 9 17 4 23.5 0.0 .
1 54 VAL 5 10 12 4 33.3 0.8 .
1 55 ASP 4 5 12 3 25.0 0.1 .
1 56 LEU 7 2 10 2 20.0 -0.2 .
1 57 GLU 5 3 12 3 25.0 0.1 .
1 58 GLN 7 7 12 4 33.3 0.8 .
1 59 TYR 6 8 12 5 41.7 1.4 >sigma
1 60 PHE 7 10 17 6 35.3 0.9 .
1 61 GLN 7 8 9 4 44.4 1.6 >sigma
1 62 ASN 6 3 7 1 14.3 -0.7 .
1 63 PRO 5 2 11 1 9.1 -1.0 >sigma
1 64 LEU 7 5 14 3 21.4 -0.1 .
1 65 GLN 7 4 13 3 23.1 0.0 .
1 66 LEU 7 3 15 2 13.3 -0.7 .
1 67 HIS 6 7 15 4 26.7 0.3 .
1 68 CYS 4 9 18 7 38.9 1.2 >sigma
1 69 THR 4 5 15 3 20.0 -0.2 .
1 70 THR 4 5 30 3 10.0 -1.0 .
1 71 LYS 7 6 27 5 18.5 -0.3 .
1 72 PHE 7 7 18 5 27.8 0.4 .
1 73 CYS 4 4 17 3 17.6 -0.4 .
1 74 ASP 4 7 18 5 27.8 0.4 .
1 75 TYR 6 6 14 4 28.6 0.4 .
1 76 GLY 3 5 18 4 22.2 -0.1 .
1 77 LYS 7 6 15 5 33.3 0.8 .
1 78 ALA 3 8 15 6 40.0 1.3 >sigma
1 79 GLU 5 4 14 2 14.3 -0.7 .
1 80 GLY 3 4 27 3 11.1 -0.9 .
1 81 ALA 3 6 41 3 7.3 -1.2 >sigma
1 82 LYS 7 4 27 3 11.1 -0.9 .
1 83 GLU 5 5 16 4 25.0 0.1 .
1 84 TYR 6 6 48 3 6.3 -1.3 >sigma
1 85 ALA 3 7 29 6 20.7 -0.2 .
1 86 GLU 5 6 12 5 41.7 1.4 >sigma
1 87 LEU 7 11 36 6 16.7 -0.5 .
1 88 GLN 7 9 13 6 46.2 1.7 >sigma
1 89 VAL 5 8 34 7 20.6 -0.2 .
1 90 VAL 5 7 46 7 15.2 -0.6 .
1 91 LYS 7 4 26 4 15.4 -0.6 .
1 92 GLU 5 5 13 5 38.5 1.2 >sigma
1 93 SER 4 6 18 6 33.3 0.8 .
1 94 LEU 7 6 42 6 14.3 -0.7 .
1 95 THR 4 6 10 5 50.0 2.0 >sigma
1 96 LYS 7 8 20 6 30.0 0.5 .
1 97 SER 4 6 13 4 30.8 0.6 .
1 98 TYR 6 7 31 4 12.9 -0.8 .
1 99 GLU 5 5 20 3 15.0 -0.6 .
1 100 LEU 7 8 31 5 16.1 -0.5 .
1 101 SER 4 7 21 5 23.8 0.1 .
1 102 VAL 5 14 39 9 23.1 0.0 .
1 103 THR 4 7 22 5 22.7 -0.0 .
1 104 ALA 3 12 34 8 23.5 0.0 .
1 105 LEU 7 12 45 8 17.8 -0.4 .
1 106 ILE 6 11 51 9 17.6 -0.4 .
1 107 VAL 5 11 39 6 15.4 -0.6 .
1 108 THR 4 10 24 7 29.2 0.5 .
1 109 PRO 5 0 11 0 0.0 -1.7 >sigma
1 110 ARG 7 5 22 3 13.6 -0.7 .
1 111 THR 4 9 26 7 26.9 0.3 .
1 112 PHE 7 10 56 7 12.5 -0.8 .
1 113 GLY 3 9 21 6 28.6 0.4 .
1 114 ALA 3 12 33 6 18.2 -0.4 .
1 115 ARG 7 8 61 5 8.2 -1.1 >sigma
1 116 VAL 5 10 47 6 12.8 -0.8 .
1 117 ALA 3 7 20 5 25.0 0.1 .
1 118 LEU 7 8 47 4 8.5 -1.1 >sigma
1 119 THR 4 9 19 7 36.8 1.0 >sigma
1 120 GLU 5 6 14 5 35.7 1.0 .
1 121 ALA 3 6 20 6 30.0 0.5 .
1 122 GLN 7 5 42 4 9.5 -1.0 >sigma
1 123 VAL 5 7 36 5 13.9 -0.7 .
1 124 LYS 7 6 18 5 27.8 0.4 .
1 125 LEU 7 6 20 4 20.0 -0.2 .
1 126 TRP 10 7 50 5 10.0 -1.0 .
1 127 PRO 5 1 47 1 2.1 -1.6 >sigma
1 128 GLU 5 5 12 4 33.3 0.8 .
1 129 GLY 3 6 21 5 23.8 0.1 .
1 130 ALA 3 7 30 3 10.0 -1.0 .
1 131 ASP 4 6 23 6 26.1 0.2 .
1 132 LYS 7 8 13 5 38.5 1.2 >sigma
1 133 GLU 5 4 27 2 7.4 -1.2 >sigma
1 134 GLY 3 3 16 2 12.5 -0.8 .
1 135 VAL 5 6 55 3 5.5 -1.3 >sigma
1 136 ALA 3 6 33 2 6.1 -1.3 >sigma
1 137 PRO 5 0 42 0 0.0 -1.7 >sigma
1 138 ALA 3 4 24 2 8.3 -1.1 >sigma
1 139 LEU 7 7 41 2 4.9 -1.4 >sigma
1 140 LEU 7 2 17 2 11.8 -0.8 .
1 141 PRO 5 1 15 1 6.7 -1.2 >sigma
1 142 SER 4 7 20 4 20.0 -0.2 .
1 143 VAL 5 9 37 7 18.9 -0.3 .
1 144 GLU 5 5 14 5 35.7 1.0 .
1 145 ALA 3 7 21 6 28.6 0.4 .
1 146 LEU 7 4 49 3 6.1 -1.3 >sigma
1 147 PRO 5 0 39 0 0.0 -1.7 >sigma
1 148 ALA 3 3 23 2 8.7 -1.1 >sigma
1 149 GLY 3 5 21 4 19.0 -0.3 .
1 150 SER 4 5 38 4 10.5 -0.9 .
1 151 ARG 7 9 47 5 10.6 -0.9 .
1 152 ALA 3 4 27 4 14.8 -0.6 .
1 153 HIS 6 11 31 6 19.4 -0.3 .
1 154 VAL 5 16 35 8 22.9 -0.0 .
1 155 THR 4 10 18 4 22.2 -0.1 .
1 156 LEU 7 8 37 5 13.5 -0.7 .
1 157 GLY 3 8 20 4 20.0 -0.2 .
1 158 CYS 4 9 13 7 53.8 2.3 >sigma
1 159 SER 4 8 21 5 23.8 0.1 .
1 160 ALA 3 5 6 4 66.7 3.3 >sigma
1 161 GLY 3 4 6 4 66.7 3.3 >sigma
1 162 VAL 5 6 24 4 16.7 -0.5 .
1 163 GLU 5 9 17 6 35.3 0.9 .
1 164 THR 4 8 15 6 40.0 1.3 >sigma
1 165 VAL 5 9 18 5 27.8 0.4 .
1 166 GLN 7 5 21 3 14.3 -0.7 .
1 167 THR 4 4 25 3 12.0 -0.8 .
1 168 GLY 3 5 17 5 29.4 0.5 .
1 169 LEU 7 6 20 5 25.0 0.1 .
1 170 ASP 4 8 17 6 35.3 0.9 .
1 171 LEU 7 8 56 5 8.9 -1.1 >sigma
1 172 LEU 7 7 46 3 6.5 -1.2 >sigma
1 173 GLU 5 6 19 5 26.3 0.2 .
1 174 ILE 6 6 53 6 11.3 -0.9 .
1 175 LEU 7 6 58 5 8.6 -1.1 >sigma
1 176 ALA 3 8 25 7 28.0 0.4 .
1 177 LEU 7 6 45 5 11.1 -0.9 .
1 178 GLN 7 3 44 2 4.5 -1.4 >sigma
1 179 LYS 7 6 43 3 7.0 -1.2 >sigma
1 180 GLU 5 6 16 3 18.8 -0.3 .
1 181 GLY 3 6 10 4 40.0 1.3 >sigma
1 182 LYS 7 5 41 4 9.8 -1.0 .
1 183 GLU 5 7 18 4 22.2 -0.1 .
1 184 GLY 3 7 9 5 55.6 2.4 >sigma
1 185 THR 4 8 22 5 22.7 -0.0 .
1 186 GLN 7 9 13 4 30.8 0.6 .
1 187 VAL 5 9 25 4 16.0 -0.5 .
1 188 GLU 5 5 12 3 25.0 0.1 .
1 189 MET 6 9 25 7 28.0 0.4 .
1 190 ASP 4 6 10 5 50.0 2.0 >sigma
1 191 LEU 7 8 28 7 25.0 0.1 .
1 192 GLY 3 13 21 7 33.3 0.8 .
1 193 THR 4 10 19 7 36.8 1.0 >sigma
1 194 LEU 7 12 40 7 17.5 -0.4 .
1 195 THR 4 17 31 11 35.5 0.9 .
1 196 TYR 6 10 29 5 17.2 -0.4 .
1 197 LEU 7 4 58 1 1.7 -1.6 >sigma
1 198 SER 4 3 10 2 20.0 -0.2 .
1 199 GLU 5 5 10 5 50.0 2.0 >sigma
1 200 GLY 3 6 15 5 33.3 0.8 .
1 201 ARG 7 5 38 4 10.5 -0.9 .
1 202 TRP 10 7 23 4 17.4 -0.4 .
1 203 PHE 7 7 35 5 14.3 -0.7 .
1 204 LEU 7 12 45 8 17.8 -0.4 .
1 205 ALA 3 13 19 9 47.4 1.8 >sigma
1 206 LEU 7 11 35 6 17.1 -0.4 .
1 207 ARG 7 9 15 6 40.0 1.3 >sigma
1 208 GLU 5 3 15 3 20.0 -0.2 .
1 209 PRO 5 1 20 1 5.0 -1.3 >sigma
1 210 ILE 6 5 28 4 14.3 -0.7 .
1 211 ASN 6 7 14 4 28.6 0.4 .
1 212 ALA 3 6 24 4 16.7 -0.5 .
1 213 ASP 4 7 16 5 31.3 0.6 .
1 214 THR 4 10 31 7 22.6 -0.0 .
1 215 THR 4 9 20 7 35.0 0.9 .
1 216 PHE 7 13 40 7 17.5 -0.4 .
1 217 THR 4 11 24 8 33.3 0.8 .
1 218 SER 4 9 17 6 35.3 0.9 .
1 219 PHE 7 8 10 4 40.0 1.3 >sigma
1 220 SER 4 7 14 5 35.7 1.0 .
1 221 GLU 5 5 9 4 44.4 1.6 >sigma
1 222 ASP 4 2 4 1 25.0 0.1 .
stop_
save_
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