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 |
|
|
645031 |
6nu0   |
12032 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6nu0
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 230
_NOE_completeness_stats.Total_atom_count 1903
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 670
_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 36.9
_NOE_completeness_stats.Constraint_unexpanded_count 1669
_NOE_completeness_stats.Constraint_count 1669
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1676
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 317
_NOE_completeness_stats.Constraint_surplus_count 25
_NOE_completeness_stats.Constraint_observed_count 1327
_NOE_completeness_stats.Constraint_expected_count 1654
_NOE_completeness_stats.Constraint_matched_count 610
_NOE_completeness_stats.Constraint_unmatched_count 717
_NOE_completeness_stats.Constraint_exp_nonobs_count 1044
_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 510 451 253 56.1 1.0 >sigma
medium-range 292 334 111 33.2 -0.4 .
long-range 525 869 246 28.3 -0.7 .
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 197 113 0 34 43 19 11 6 0 0 . 0 57.4 57.4
shell 2.50 3.00 274 140 0 10 61 39 24 3 3 0 . 0 51.1 53.7
shell 3.00 3.50 435 149 0 3 23 58 36 27 2 0 . 0 34.3 44.4
shell 3.50 4.00 748 208 0 1 13 75 86 32 1 0 . 0 27.8 36.9
shell 4.00 4.50 1175 251 0 0 9 36 122 77 6 1 . 0 21.4 30.4
shell 4.50 5.00 1718 226 0 0 4 26 74 109 11 2 . 0 13.2 23.9
shell 5.00 5.50 2015 120 0 0 1 12 36 55 12 4 . 0 6.0 18.4
shell 5.50 6.00 2397 63 0 0 1 4 14 40 4 0 . 0 2.6 14.2
shell 6.00 6.50 2636 32 0 0 2 2 8 14 4 2 . 0 1.2 11.2
shell 6.50 7.00 2940 16 0 0 1 2 4 6 2 1 . 0 0.5 9.1
shell 7.00 7.50 3192 4 0 0 0 0 2 1 0 1 . 0 0.1 7.5
shell 7.50 8.00 3542 4 0 0 0 0 0 3 0 1 . 0 0.1 6.2
shell 8.00 8.50 3735 1 0 0 0 0 0 1 0 0 . 0 0.0 5.3
shell 8.50 9.00 3983 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
sums . . 28987 1327 0 48 158 273 417 374 45 12 . 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 87 SER 4 13 8 4 50.0 0.5 .
1 88 ARG 7 19 16 11 68.8 1.5 >sigma
1 89 TYR 6 22 18 10 55.6 0.8 .
1 90 LEU 7 26 30 12 40.0 -0.0 .
1 91 THR 4 21 20 14 70.0 1.6 >sigma
1 92 ASP 4 19 21 10 47.6 0.4 .
1 93 MET 6 22 60 16 26.7 -0.7 .
1 94 THR 4 24 19 13 68.4 1.5 >sigma
1 95 LEU 7 25 14 7 50.0 0.5 .
1 96 GLU 5 19 15 5 33.3 -0.4 .
1 97 GLU 5 25 39 13 33.3 -0.4 .
1 98 MET 6 21 33 8 24.2 -0.8 .
1 99 SER 4 16 8 5 62.5 1.2 >sigma
1 100 ARG 7 23 21 9 42.9 0.1 .
1 101 ASP 4 12 9 6 66.7 1.4 >sigma
1 102 TRP 10 41 57 22 38.6 -0.1 .
1 103 PHE 7 12 10 6 60.0 1.1 >sigma
1 104 MET 6 21 41 9 22.0 -1.0 .
1 105 LEU 7 24 16 9 56.3 0.9 .
1 106 MET 6 25 31 14 45.2 0.3 .
1 107 PRO 5 6 19 4 21.1 -1.0 .
1 108 LYS 7 25 17 8 47.1 0.4 .
1 109 GLN 7 15 18 6 33.3 -0.4 .
1 110 LYS 7 18 28 11 39.3 -0.0 .
1 111 VAL 5 17 20 12 60.0 1.1 >sigma
1 112 ALA 3 25 22 13 59.1 1.0 >sigma
1 113 GLY 3 1 9 1 11.1 -1.5 >sigma
1 114 SER 4 5 15 2 13.3 -1.4 >sigma
1 115 LEU 7 36 53 19 35.8 -0.2 .
1 116 CYS 4 19 13 9 69.2 1.5 >sigma
1 117 ILE 6 35 63 19 30.2 -0.5 .
1 118 ARG 7 17 33 7 21.2 -1.0 .
1 119 MET 6 27 47 14 29.8 -0.5 .
1 120 ASP 4 40 34 20 58.8 1.0 .
1 121 GLN 7 33 28 12 42.9 0.1 .
1 122 ALA 3 28 30 15 50.0 0.5 .
1 123 ILE 6 38 47 20 42.6 0.1 .
1 124 MET 6 25 21 11 52.4 0.7 .
1 125 ASP 4 20 14 10 71.4 1.7 >sigma
1 126 LYS 7 24 32 12 37.5 -0.1 .
1 127 ASN 6 30 17 11 64.7 1.3 >sigma
1 128 ILE 6 34 58 17 29.3 -0.6 .
1 129 ILE 6 40 36 13 36.1 -0.2 .
1 130 LEU 7 30 60 11 18.3 -1.1 >sigma
1 131 LYS 7 24 60 7 11.7 -1.5 >sigma
1 132 ALA 3 33 30 16 53.3 0.7 .
1 133 ASN 6 26 26 16 61.5 1.1 >sigma
1 134 PHE 7 41 47 21 44.7 0.2 .
1 135 SER 4 19 19 10 52.6 0.7 .
1 136 VAL 5 32 41 18 43.9 0.2 .
1 137 ILE 6 30 22 9 40.9 0.0 .
1 138 PHE 7 13 8 1 12.5 -1.4 >sigma
1 139 ASP 4 4 10 2 20.0 -1.1 >sigma
1 140 ARG 7 11 9 3 33.3 -0.4 .
1 141 LEU 7 0 7 0 0.0 -2.1 >sigma
1 142 GLU 5 9 16 3 18.8 -1.1 >sigma
1 143 THR 4 0 8 0 0.0 -2.1 >sigma
1 144 LEU 7 15 42 7 16.7 -1.2 >sigma
1 145 ILE 6 27 31 13 41.9 0.1 .
1 146 LEU 7 24 37 11 29.7 -0.5 .
1 147 LEU 7 29 72 16 22.2 -0.9 .
1 148 ARG 7 34 69 12 17.4 -1.2 >sigma
1 149 ALA 3 30 35 18 51.4 0.6 .
1 150 PHE 7 46 63 17 27.0 -0.7 .
1 151 THR 4 38 43 17 39.5 -0.0 .
1 152 GLU 5 21 20 9 45.0 0.3 .
1 153 GLU 5 18 22 8 36.4 -0.2 .
1 154 GLY 3 14 12 6 50.0 0.5 .
1 155 ALA 3 26 15 8 53.3 0.7 .
1 156 ILE 6 53 58 29 50.0 0.5 .
1 157 VAL 5 44 48 22 45.8 0.3 .
1 158 GLY 3 30 26 16 61.5 1.1 >sigma
1 159 GLU 5 30 39 12 30.8 -0.5 .
1 160 ILE 6 34 72 18 25.0 -0.8 .
1 161 SER 4 13 14 5 35.7 -0.2 .
1 162 PRO 5 11 26 8 30.8 -0.5 .
1 163 LEU 7 6 18 3 16.7 -1.2 >sigma
1 164 PRO 5 0 8 0 0.0 -2.1 >sigma
1 165 SER 4 2 8 1 12.5 -1.4 >sigma
1 166 LEU 7 2 16 1 6.3 -1.8 >sigma
1 167 PRO 5 5 7 4 57.1 0.9 .
1 168 GLY 3 6 7 5 71.4 1.7 >sigma
1 169 HIS 6 13 11 7 63.6 1.2 >sigma
1 170 THR 4 23 13 13 100.0 3.2 >sigma
1 171 ASP 4 16 10 8 80.0 2.1 >sigma
1 172 GLU 5 23 20 11 55.0 0.8 .
1 173 ASP 4 15 23 7 30.4 -0.5 .
1 174 VAL 5 27 43 13 30.2 -0.5 .
1 175 LYS 7 18 25 9 36.0 -0.2 .
1 176 ASN 6 24 19 7 36.8 -0.2 .
1 177 ALA 3 33 32 15 46.9 0.4 .
1 178 VAL 5 40 50 12 24.0 -0.8 .
1 179 GLY 3 21 13 7 53.8 0.7 .
1 180 VAL 5 30 40 14 35.0 -0.3 .
1 181 LEU 7 29 69 16 23.2 -0.9 .
1 182 ILE 6 36 51 19 37.3 -0.1 .
1 183 GLY 3 15 13 8 61.5 1.1 >sigma
1 184 GLY 3 10 14 3 21.4 -1.0 .
1 185 LEU 7 37 59 15 25.4 -0.8 .
1 186 GLU 5 20 28 11 39.3 -0.0 .
1 187 ARG 7 10 14 3 21.4 -1.0 .
1 188 ASN 6 32 31 19 61.3 1.1 >sigma
1 189 ASP 4 21 13 9 69.2 1.5 >sigma
1 190 ASN 6 39 45 20 44.4 0.2 .
1 191 THR 4 32 14 11 78.6 2.0 >sigma
1 192 VAL 5 31 32 10 31.3 -0.5 .
1 193 ARG 7 27 26 11 42.3 0.1 .
1 194 VAL 5 22 39 13 33.3 -0.4 .
1 195 SER 4 19 20 6 30.0 -0.5 .
1 196 GLU 5 14 15 7 46.7 0.4 .
1 197 THR 4 25 25 14 56.0 0.8 .
1 198 LEU 7 9 51 5 9.8 -1.6 >sigma
1 199 GLN 7 23 25 9 36.0 -0.2 .
1 200 ARG 7 20 17 7 41.2 0.1 .
1 201 PHE 7 19 16 7 43.8 0.2 .
1 202 ALA 3 20 29 10 34.5 -0.3 .
1 203 TRP 10 39 19 10 52.6 0.7 .
1 204 ARG 7 4 8 2 25.0 -0.8 .
1 205 SER 4 0 5 0 0.0 -2.1 >sigma
stop_
save_
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