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 |
|
|
643667 |
6nfw   |
27506 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6nfw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 188
_NOE_completeness_stats.Total_atom_count 2197
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 628
_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 29.9
_NOE_completeness_stats.Constraint_unexpanded_count 643
_NOE_completeness_stats.Constraint_count 643
_NOE_completeness_stats.Constraint_exp_unfiltered_count 840
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 74
_NOE_completeness_stats.Constraint_intraresidue_count 124
_NOE_completeness_stats.Constraint_surplus_count 18
_NOE_completeness_stats.Constraint_observed_count 427
_NOE_completeness_stats.Constraint_expected_count 824
_NOE_completeness_stats.Constraint_matched_count 246
_NOE_completeness_stats.Constraint_unmatched_count 181
_NOE_completeness_stats.Constraint_exp_nonobs_count 578
_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 179 442 123 27.8 -0.5 .
medium-range 98 147 41 27.9 -0.5 .
long-range 150 235 82 34.9 1.0 >sigma
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 4 3 0 0 3 0 0 0 0 0 . 0 75.0 75.0
shell 2.00 2.50 118 47 3 12 20 8 4 0 0 0 . 0 39.8 41.0
shell 2.50 3.00 157 61 0 5 14 21 16 4 1 0 . 0 38.9 39.8
shell 3.00 3.50 193 62 0 0 2 19 28 7 2 2 . 2 32.1 36.7
shell 3.50 4.00 352 73 0 0 0 12 40 13 4 3 . 1 20.7 29.9
shell 4.00 4.50 543 80 0 0 0 2 21 43 8 5 . 1 14.7 23.8
shell 4.50 5.00 709 53 0 0 0 0 1 21 22 9 . 0 7.5 18.3
shell 5.00 5.50 931 32 0 0 0 0 0 2 14 13 . 3 3.4 13.7
shell 5.50 6.00 970 6 0 0 0 0 0 0 1 3 . 2 0.6 10.5
shell 6.00 6.50 1144 3 0 0 0 0 0 0 0 0 . 3 0.3 8.2
shell 6.50 7.00 1254 2 0 0 0 0 0 0 0 0 . 2 0.2 6.6
shell 7.00 7.50 1277 1 0 0 0 0 0 0 0 0 . 1 0.1 5.5
shell 7.50 8.00 1347 3 0 0 0 0 0 0 0 0 . 3 0.2 4.7
shell 8.00 8.50 1458 1 0 0 0 0 0 0 0 0 . 1 0.1 4.1
shell 8.50 9.00 1456 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
sums . . 11913 427 3 17 39 62 110 90 52 35 . 19 . .
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 38 SER 4 0 4 0 0.0 -1.1 >sigma
1 39 ALA 3 0 6 0 0.0 -1.1 >sigma
1 40 TYR 6 0 5 0 0.0 -1.1 >sigma
1 41 ARG 7 0 5 0 0.0 -1.1 >sigma
1 42 LYS 7 0 4 0 0.0 -1.1 >sigma
1 43 LYS 7 0 5 0 0.0 -1.1 >sigma
1 44 GLY 3 0 6 0 0.0 -1.1 >sigma
1 45 LYS 7 0 6 0 0.0 -1.1 >sigma
1 46 GLY 3 0 6 0 0.0 -1.1 >sigma
1 47 LYS 7 0 5 0 0.0 -1.1 >sigma
1 48 GLY 3 0 5 0 0.0 -1.1 >sigma
1 49 THR 4 0 6 0 0.0 -1.1 >sigma
1 50 THR 4 0 7 0 0.0 -1.1 >sigma
1 51 VAL 5 0 9 0 0.0 -1.1 >sigma
1 52 GLY 3 0 7 0 0.0 -1.1 >sigma
1 53 MET 6 0 4 0 0.0 -1.1 >sigma
1 54 GLY 3 0 5 0 0.0 -1.1 >sigma
1 55 LYS 7 0 6 0 0.0 -1.1 >sigma
1 56 SER 4 0 5 0 0.0 -1.1 >sigma
1 57 SER 4 0 4 0 0.0 -1.1 >sigma
1 58 ARG 7 0 4 0 0.0 -1.1 >sigma
1 59 ARG 7 0 4 0 0.0 -1.1 >sigma
1 60 PHE 7 0 5 0 0.0 -1.1 >sigma
1 61 ILE 6 0 7 0 0.0 -1.1 >sigma
1 62 ASN 6 0 6 0 0.0 -1.1 >sigma
1 63 MET 6 0 4 0 0.0 -1.1 >sigma
1 64 TYR 6 0 5 0 0.0 -1.1 >sigma
1 65 GLY 3 0 5 0 0.0 -1.1 >sigma
1 66 PHE 7 0 5 0 0.0 -1.1 >sigma
1 67 ASP 4 0 3 0 0.0 -1.1 >sigma
1 68 PRO 5 0 2 0 0.0 -1.1 >sigma
1 69 THR 4 0 5 0 0.0 -1.1 >sigma
1 70 GLU 5 0 6 0 0.0 -1.1 >sigma
1 71 TYR 6 1 8 0 0.0 -1.1 >sigma
1 72 SER 4 4 7 2 28.6 0.2 .
1 73 PHE 7 10 18 3 16.7 -0.3 .
1 74 ILE 6 23 31 14 45.2 0.9 .
1 75 GLN 7 6 12 2 16.7 -0.3 .
1 76 PHE 7 31 40 19 47.5 1.1 >sigma
1 77 VAL 5 15 21 8 38.1 0.6 .
1 78 ASP 4 9 18 3 16.7 -0.3 .
1 79 PRO 5 0 1 0 0.0 -1.1 >sigma
1 80 LEU 7 11 15 8 53.3 1.3 >sigma
1 81 THR 4 11 19 8 42.1 0.8 .
1 82 GLY 3 8 14 5 35.7 0.5 .
1 83 ALA 3 24 27 13 48.1 1.1 >sigma
1 84 GLN 7 10 9 4 44.4 0.9 .
1 85 ILE 6 25 35 17 48.6 1.1 >sigma
1 86 GLU 5 7 11 3 27.3 0.1 .
1 87 GLU 5 6 15 2 13.3 -0.5 .
1 88 ASN 6 6 12 2 16.7 -0.3 .
1 89 VAL 5 11 18 8 44.4 0.9 .
1 90 TYR 6 9 14 7 50.0 1.2 >sigma
1 91 ALA 3 13 12 4 33.3 0.4 .
1 92 ASP 4 3 7 1 14.3 -0.4 .
1 93 ILE 6 17 18 8 44.4 0.9 .
1 94 ARG 7 3 12 2 16.7 -0.3 .
1 95 ASP 4 4 8 1 12.5 -0.5 .
1 96 ILE 6 37 37 23 62.2 1.7 >sigma
1 97 GLN 7 6 15 4 26.7 0.1 .
1 98 GLU 5 4 9 0 0.0 -1.1 >sigma
1 99 ARG 7 3 12 2 16.7 -0.3 .
1 100 PHE 7 4 26 1 3.8 -0.9 .
1 101 SER 4 3 11 1 9.1 -0.7 .
1 102 GLU 5 4 9 3 33.3 0.4 .
1 103 VAL 5 16 26 9 34.6 0.5 .
1 104 ARG 7 5 15 5 33.3 0.4 .
1 105 LYS 7 4 12 3 25.0 0.0 .
1 106 LYS 7 6 10 3 30.0 0.3 .
1 107 MET 6 3 14 3 21.4 -0.1 .
1 108 VAL 5 12 15 4 26.7 0.1 .
1 109 GLU 5 5 15 4 26.7 0.1 .
1 110 ASN 6 4 10 3 30.0 0.3 .
1 111 ASP 4 6 8 4 50.0 1.2 >sigma
1 112 ASP 4 8 7 3 42.9 0.8 .
1 113 ILE 6 33 27 18 66.7 1.9 >sigma
1 114 GLU 5 8 9 5 55.6 1.4 >sigma
1 115 MET 6 2 12 1 8.3 -0.7 .
1 116 GLN 7 10 18 5 27.8 0.2 .
1 117 ALA 3 9 21 7 33.3 0.4 .
1 118 LEU 7 8 11 2 18.2 -0.3 .
1 119 GLY 3 1 11 0 0.0 -1.1 >sigma
1 120 SER 4 0 6 0 0.0 -1.1 >sigma
1 121 ASN 6 8 14 7 50.0 1.2 >sigma
1 122 THR 4 2 6 2 33.3 0.4 .
1 123 THR 4 7 13 5 38.5 0.6 .
1 124 ILE 6 20 31 13 41.9 0.8 .
1 125 HIS 6 7 15 6 40.0 0.7 .
1 126 ALA 3 8 24 6 25.0 0.0 .
1 127 TYR 6 13 22 6 27.3 0.1 .
1 128 PHE 7 13 25 7 28.0 0.2 .
1 129 ARG 7 0 9 0 0.0 -1.1 >sigma
1 130 LYS 7 0 10 0 0.0 -1.1 >sigma
1 131 ASP 4 0 6 0 0.0 -1.1 >sigma
1 132 TRP 10 1 6 1 16.7 -0.3 .
1 133 SER 4 1 7 1 14.3 -0.4 .
1 134 ASP 4 0 7 0 0.0 -1.1 >sigma
1 135 LYS 7 6 14 2 14.3 -0.4 .
1 136 ALA 3 13 23 9 39.1 0.7 .
1 137 LEU 7 29 27 12 44.4 0.9 .
1 138 LYS 7 11 20 5 25.0 0.0 .
1 139 ILE 6 8 24 3 12.5 -0.5 .
1 140 ASP 4 2 9 2 22.2 -0.1 .
1 141 LEU 7 3 22 1 4.5 -0.9 .
1 142 MET 6 5 14 2 14.3 -0.4 .
1 143 PRO 5 0 2 0 0.0 -1.1 >sigma
1 144 HIS 6 0 4 0 0.0 -1.1 >sigma
1 145 ASN 6 0 2 0 0.0 -1.1 >sigma
1 146 PRO 5 1 3 1 33.3 0.4 .
1 147 LEU 7 3 6 3 50.0 1.2 >sigma
1 148 LYS 7 3 5 3 60.0 1.6 >sigma
1 149 VAL 5 2 7 2 28.6 0.2 .
1 150 CYS 4 1 8 1 12.5 -0.5 .
1 151 ASP 4 0 5 0 0.0 -1.1 >sigma
1 152 LYS 7 0 5 0 0.0 -1.1 >sigma
1 153 THR 4 0 6 0 0.0 -1.1 >sigma
1 154 ASN 6 5 15 4 26.7 0.1 .
1 155 GLY 3 3 9 3 33.3 0.4 .
1 156 ILE 6 9 14 7 50.0 1.2 >sigma
1 157 ALA 3 9 12 8 66.7 1.9 >sigma
1 158 LYS 7 3 5 3 60.0 1.6 >sigma
1 159 PHE 7 1 4 1 25.0 0.0 .
1 160 PRO 5 1 2 1 50.0 1.2 >sigma
1 161 GLU 5 3 5 3 60.0 1.6 >sigma
1 162 ARG 7 4 5 3 60.0 1.6 >sigma
1 163 GLU 5 3 4 2 50.0 1.2 >sigma
1 164 LEU 7 5 8 3 37.5 0.6 .
1 165 GLU 5 2 9 2 22.2 -0.1 .
1 166 LEU 7 10 10 3 30.0 0.3 .
1 167 ARG 7 1 7 1 14.3 -0.4 .
1 168 GLN 7 0 4 0 0.0 -1.1 >sigma
1 169 THR 4 2 10 1 10.0 -0.6 .
1 170 GLY 3 0 4 0 0.0 -1.1 >sigma
1 171 PRO 5 1 2 1 50.0 1.2 >sigma
1 172 ALA 3 13 15 7 46.7 1.0 >sigma
1 173 VAL 5 12 16 7 43.8 0.9 .
1 174 GLU 5 11 14 6 42.9 0.8 .
1 175 VAL 5 22 18 11 61.1 1.7 >sigma
1 176 ASP 4 13 13 6 46.2 1.0 .
1 177 VAL 5 17 25 12 48.0 1.1 >sigma
1 178 LYS 7 7 11 4 36.4 0.6 .
1 179 ASP 4 8 11 3 27.3 0.1 .
1 180 ILE 6 25 20 16 80.0 2.5 >sigma
1 181 PRO 5 1 1 1 100.0 3.4 >sigma
1 182 ALA 3 9 7 4 57.1 1.5 >sigma
1 183 GLN 7 5 5 3 60.0 1.6 >sigma
1 184 GLU 5 3 3 2 66.7 1.9 >sigma
1 185 VAL 5 4 6 3 50.0 1.2 >sigma
1 186 GLU 5 4 7 2 28.6 0.2 .
1 187 HIS 6 2 5 1 20.0 -0.2 .
1 188 GLU 5 1 2 1 50.0 1.2 >sigma
stop_
save_
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