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 |
|
|
435598 |
2jzc   |
15617 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jzc
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 224
_NOE_completeness_stats.Total_atom_count 3170
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1113
_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 14.2
_NOE_completeness_stats.Constraint_unexpanded_count 883
_NOE_completeness_stats.Constraint_count 883
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1673
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 20
_NOE_completeness_stats.Constraint_intraresidue_count 75
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 785
_NOE_completeness_stats.Constraint_expected_count 1670
_NOE_completeness_stats.Constraint_matched_count 237
_NOE_completeness_stats.Constraint_unmatched_count 548
_NOE_completeness_stats.Constraint_exp_nonobs_count 1433
_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 218 822 130 15.8 0.6 .
medium-range 249 329 28 8.5 -1.0 >sigma
long-range 318 519 79 15.2 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 1 1 0 0 0 0 1 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 94 21 0 0 0 5 8 7 1 0 . 0 22.3 23.2
shell 2.50 3.00 260 76 0 0 0 26 25 17 4 3 . 1 29.2 27.6
shell 3.00 3.50 497 64 0 0 0 13 18 11 10 8 . 4 12.9 19.0
shell 3.50 4.00 818 75 0 0 1 5 6 32 15 10 . 6 9.2 14.2
shell 4.00 4.50 1360 149 0 0 2 2 24 57 32 23 . 9 11.0 12.7
shell 4.50 5.00 2144 116 0 0 0 0 6 22 31 39 . 18 5.4 9.7
shell 5.00 5.50 2981 108 0 0 0 1 1 8 27 43 . 28 3.6 7.5
shell 5.50 6.00 3563 72 0 0 0 0 0 0 9 22 . 41 2.0 5.8
shell 6.00 6.50 3987 48 0 0 0 0 0 0 3 11 . 34 1.2 4.6
shell 6.50 7.00 4353 36 0 0 0 0 0 0 0 0 . 36 0.8 3.8
shell 7.00 7.50 4835 18 0 0 0 0 0 0 0 0 . 18 0.4 3.1
shell 7.50 8.00 5386 1 0 0 0 0 0 0 0 0 . 1 0.0 2.6
shell 8.00 8.50 5769 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
shell 8.50 9.00 6407 0 0 0 0 0 0 0 0 0 . 0 0.0 1.8
sums . . 42455 785 0 0 3 52 89 154 132 159 . 196 . .
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 24 GLY 3 0 2 0 0.0 -1.3 >sigma
1 25 ILE 6 7 8 3 37.5 2.5 >sigma
1 26 ILE 6 5 10 4 40.0 2.8 >sigma
1 27 GLU 5 6 10 2 20.0 0.8 .
1 28 GLU 5 4 11 3 27.3 1.5 >sigma
1 29 LYS 7 4 14 3 21.4 0.9 .
1 30 ALA 3 12 19 1 5.3 -0.7 .
1 31 LEU 7 22 25 3 12.0 -0.0 .
1 32 PHE 7 15 35 5 14.3 0.2 .
1 33 VAL 5 17 33 3 9.1 -0.3 .
1 34 THR 4 14 14 2 14.3 0.2 .
1 35 CYS 4 6 12 1 8.3 -0.4 .
1 36 GLY 3 2 7 1 14.3 0.2 .
1 37 ALA 3 0 7 0 0.0 -1.3 >sigma
1 38 THR 4 0 8 0 0.0 -1.3 >sigma
1 39 VAL 5 10 21 4 19.0 0.7 .
1 40 PRO 5 0 11 0 0.0 -1.3 >sigma
1 41 PHE 7 4 21 1 4.8 -0.8 .
1 42 PRO 5 0 12 0 0.0 -1.3 >sigma
1 43 LYS 7 7 15 1 6.7 -0.6 .
1 44 LEU 7 18 24 3 12.5 0.0 .
1 45 VAL 5 20 24 7 29.2 1.7 >sigma
1 46 SER 4 11 21 4 19.0 0.7 .
1 47 CYS 4 11 17 2 11.8 -0.1 .
1 48 VAL 5 16 27 5 18.5 0.6 .
1 49 LEU 7 33 34 12 35.3 2.3 >sigma
1 50 SER 4 9 16 3 18.8 0.6 .
1 51 ASP 4 6 12 1 8.3 -0.4 .
1 52 GLU 5 9 12 2 16.7 0.4 .
1 53 PHE 7 20 37 10 27.0 1.5 >sigma
1 54 CYS 4 7 17 2 11.8 -0.1 .
1 55 GLN 7 11 14 2 14.3 0.2 .
1 56 GLU 5 10 17 2 11.8 -0.1 .
1 57 LEU 7 26 39 9 23.1 1.1 >sigma
1 58 ILE 6 12 23 2 8.7 -0.4 .
1 59 GLN 7 5 16 1 6.3 -0.6 .
1 60 TYR 6 5 16 2 12.5 0.0 .
1 61 GLY 3 4 11 2 18.2 0.6 .
1 62 PHE 7 10 16 3 18.8 0.6 .
1 63 VAL 5 14 19 6 31.6 1.9 >sigma
1 64 ARG 7 8 23 4 17.4 0.5 .
1 65 LEU 7 17 34 7 20.6 0.8 .
1 66 ILE 6 14 36 4 11.1 -0.1 .
1 67 ILE 6 12 32 5 15.6 0.3 .
1 68 GLN 7 8 15 1 6.7 -0.6 .
1 69 PHE 7 6 19 5 26.3 1.4 >sigma
1 70 GLY 3 0 8 0 0.0 -1.3 >sigma
1 71 ARG 7 0 9 0 0.0 -1.3 >sigma
1 72 ASN 6 0 9 0 0.0 -1.3 >sigma
1 73 TYR 6 0 10 0 0.0 -1.3 >sigma
1 74 SER 4 0 9 0 0.0 -1.3 >sigma
1 75 SER 4 0 8 0 0.0 -1.3 >sigma
1 76 GLU 5 0 9 0 0.0 -1.3 >sigma
1 77 PHE 7 9 32 3 9.4 -0.3 .
1 78 GLU 5 0 8 0 0.0 -1.3 >sigma
1 79 HIS 6 0 11 0 0.0 -1.3 >sigma
1 80 LEU 7 8 24 2 8.3 -0.4 .
1 81 VAL 5 33 31 10 32.3 2.0 >sigma
1 82 GLN 7 4 15 2 13.3 0.1 .
1 83 GLU 5 7 14 2 14.3 0.2 .
1 84 ARG 7 8 20 2 10.0 -0.3 .
1 85 GLY 3 3 11 2 18.2 0.6 .
1 86 GLY 3 5 13 1 7.7 -0.5 .
1 87 GLN 7 7 14 3 21.4 0.9 .
1 88 ARG 7 3 9 0 0.0 -1.3 >sigma
1 89 GLU 5 7 14 0 0.0 -1.3 >sigma
1 90 SER 4 0 8 0 0.0 -1.3 >sigma
1 91 GLN 7 0 6 0 0.0 -1.3 >sigma
1 92 LYS 7 0 9 0 0.0 -1.3 >sigma
1 93 ILE 6 1 11 0 0.0 -1.3 >sigma
1 94 PRO 5 0 12 0 0.0 -1.3 >sigma
1 95 ILE 6 4 12 2 16.7 0.4 .
1 96 ASP 4 4 10 2 20.0 0.8 .
1 97 GLN 7 2 10 1 10.0 -0.3 .
1 98 PHE 7 9 21 3 14.3 0.2 .
1 99 GLY 3 3 11 1 9.1 -0.3 .
1 100 CYS 4 2 9 2 22.2 1.0 .
1 101 GLY 3 1 7 1 14.3 0.2 .
1 102 ASP 4 0 7 0 0.0 -1.3 >sigma
1 103 THR 4 0 7 0 0.0 -1.3 >sigma
1 104 ALA 3 4 6 2 33.3 2.1 >sigma
1 105 ARG 7 7 17 3 17.6 0.5 .
1 106 GLN 7 7 17 0 0.0 -1.3 >sigma
1 107 TYR 6 18 39 5 12.8 0.0 .
1 108 VAL 5 21 26 4 15.4 0.3 .
1 109 LEU 7 24 36 6 16.7 0.4 .
1 110 MET 6 7 16 1 6.3 -0.6 .
1 111 ASN 6 3 8 2 25.0 1.3 >sigma
1 112 GLY 3 5 12 3 25.0 1.3 >sigma
1 113 LYS 7 5 22 2 9.1 -0.3 .
1 114 LEU 7 10 31 4 12.9 0.0 .
1 115 LYS 7 16 20 2 10.0 -0.3 .
1 116 VAL 5 30 30 13 43.3 3.1 >sigma
1 117 ILE 6 16 25 3 12.0 -0.0 .
1 118 GLY 3 12 12 2 16.7 0.4 .
1 119 PHE 7 0 8 0 0.0 -1.3 >sigma
1 120 ASP 4 0 8 0 0.0 -1.3 >sigma
1 121 PHE 7 1 5 0 0.0 -1.3 >sigma
1 122 SER 4 1 6 0 0.0 -1.3 >sigma
1 123 THR 4 0 7 0 0.0 -1.3 >sigma
1 124 LYS 7 2 12 1 8.3 -0.4 .
1 125 MET 6 4 17 2 11.8 -0.1 .
1 126 GLN 7 5 14 2 14.3 0.2 .
1 127 SER 4 7 14 2 14.3 0.2 .
1 128 ILE 6 6 29 1 3.4 -0.9 .
1 129 ILE 6 16 30 3 10.0 -0.3 .
1 130 ARG 7 8 15 4 26.7 1.4 >sigma
1 131 ASP 4 5 15 2 13.3 0.1 .
1 132 TYR 6 4 18 2 11.1 -0.1 .
1 133 SER 4 7 12 2 16.7 0.4 .
1 134 ASP 4 8 17 2 11.8 -0.1 .
1 135 LEU 7 14 28 5 17.9 0.5 .
1 136 VAL 5 29 35 9 25.7 1.3 >sigma
1 137 ILE 6 18 37 6 16.2 0.4 .
1 138 SER 4 9 17 1 5.9 -0.7 .
1 139 HIS 6 10 14 2 14.3 0.2 .
1 140 ALA 3 10 16 3 18.8 0.6 .
1 141 GLY 3 8 9 4 44.4 3.2 >sigma
1 142 THR 4 0 15 0 0.0 -1.3 >sigma
1 143 GLY 3 1 10 1 10.0 -0.3 .
1 144 SER 4 8 14 2 14.3 0.2 .
1 145 ILE 6 21 49 8 16.3 0.4 .
1 146 LEU 7 8 17 1 5.9 -0.7 .
1 147 ASP 4 8 17 1 5.9 -0.7 .
1 148 SER 4 11 26 2 7.7 -0.5 .
1 149 LEU 7 21 30 7 23.3 1.1 >sigma
1 150 ARG 7 11 13 2 15.4 0.3 .
1 151 LEU 7 12 25 4 16.0 0.4 .
1 152 ASN 6 5 7 2 28.6 1.6 >sigma
1 153 LYS 7 8 22 2 9.1 -0.3 .
1 154 PRO 5 0 21 0 0.0 -1.3 >sigma
1 155 LEU 7 17 38 4 10.5 -0.2 .
1 156 ILE 6 21 52 7 13.5 0.1 .
1 157 VAL 5 24 29 5 17.2 0.5 .
1 158 CYS 4 7 14 1 7.1 -0.5 .
1 159 VAL 5 25 27 4 14.8 0.2 .
1 160 ASN 6 3 9 1 11.1 -0.1 .
1 161 ASP 4 2 8 0 0.0 -1.3 >sigma
1 162 SER 4 2 8 1 12.5 0.0 .
1 163 LEU 7 4 9 2 22.2 1.0 .
1 164 MET 6 2 10 2 20.0 0.8 .
1 165 ASP 4 1 9 1 11.1 -0.1 .
1 166 ASN 6 0 10 0 0.0 -1.3 >sigma
1 167 HIS 6 1 12 1 8.3 -0.4 .
1 168 GLN 7 4 19 2 10.5 -0.2 .
1 169 GLN 7 4 17 2 11.8 -0.1 .
1 170 GLN 7 5 16 2 12.5 0.0 .
1 171 ILE 6 8 24 3 12.5 0.0 .
1 172 ALA 3 12 24 7 29.2 1.7 >sigma
1 173 ASP 4 11 13 3 23.1 1.1 >sigma
1 174 LYS 7 6 15 1 6.7 -0.6 .
1 175 PHE 7 14 33 8 24.2 1.2 >sigma
1 176 VAL 5 22 26 6 23.1 1.1 >sigma
1 177 GLU 5 5 14 2 14.3 0.2 .
1 178 LEU 7 11 11 2 18.2 0.6 .
1 179 GLY 3 10 8 1 12.5 0.0 .
1 180 TYR 6 10 8 1 12.5 0.0 .
1 181 VAL 5 34 33 11 33.3 2.1 >sigma
1 182 TRP 10 19 20 3 15.0 0.3 .
1 183 SER 4 8 11 0 0.0 -1.3 >sigma
1 184 CYS 4 6 16 3 18.8 0.6 .
1 185 ALA 3 5 15 2 13.3 0.1 .
1 186 PRO 5 0 15 0 0.0 -1.3 >sigma
1 187 THR 4 8 15 5 33.3 2.1 >sigma
1 188 GLU 5 6 9 1 11.1 -0.1 .
1 189 THR 4 9 16 3 18.8 0.6 .
1 190 GLY 3 6 14 2 14.3 0.2 .
1 191 LEU 7 20 22 5 22.7 1.0 >sigma
1 192 ILE 6 11 18 2 11.1 -0.1 .
1 193 ALA 3 10 14 3 21.4 0.9 .
1 194 GLY 3 7 17 3 17.6 0.5 .
1 195 LEU 7 17 28 5 17.9 0.5 .
1 196 ARG 7 7 14 1 7.1 -0.5 .
1 197 ALA 3 14 17 5 29.4 1.7 >sigma
1 198 SER 4 15 28 4 14.3 0.2 .
1 199 GLN 7 9 11 3 27.3 1.5 >sigma
1 200 THR 4 5 9 2 22.2 1.0 .
1 201 GLU 5 8 11 1 9.1 -0.3 .
1 202 LYS 7 2 10 0 0.0 -1.3 >sigma
1 203 LEU 7 14 17 2 11.8 -0.1 .
1 204 LYS 7 3 11 2 18.2 0.6 .
1 205 PRO 5 0 5 0 0.0 -1.3 >sigma
1 206 PHE 7 2 5 1 20.0 0.8 .
1 207 PRO 5 0 5 0 0.0 -1.3 >sigma
1 208 VAL 5 4 12 1 8.3 -0.4 .
1 209 SER 4 0 9 0 0.0 -1.3 >sigma
1 210 HIS 6 0 8 0 0.0 -1.3 >sigma
1 211 ASN 6 4 9 0 0.0 -1.3 >sigma
1 212 PRO 5 0 12 0 0.0 -1.3 >sigma
1 213 SER 4 0 11 0 0.0 -1.3 >sigma
1 214 PHE 7 3 24 3 12.5 0.0 .
1 215 GLU 5 4 17 2 11.8 -0.1 .
1 216 ARG 7 4 15 1 6.7 -0.6 .
1 217 LEU 7 3 20 0 0.0 -1.3 >sigma
1 218 LEU 7 7 22 2 9.1 -0.3 .
1 219 VAL 5 7 17 3 17.6 0.5 .
1 220 GLU 5 5 14 4 28.6 1.6 >sigma
1 221 THR 4 3 12 1 8.3 -0.4 .
1 222 ILE 6 0 9 0 0.0 -1.3 >sigma
1 223 TYR 6 1 7 0 0.0 -1.3 >sigma
1 224 SER 4 1 3 0 0.0 -1.3 >sigma
stop_
save_
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