NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439737 |
2k73   |
15966 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k73
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 183
_NOE_completeness_stats.Total_atom_count 2991
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1051
_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 11.1
_NOE_completeness_stats.Constraint_unexpanded_count 588
_NOE_completeness_stats.Constraint_count 611
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1680
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 150
_NOE_completeness_stats.Constraint_intraresidue_count 25
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 434
_NOE_completeness_stats.Constraint_expected_count 1678
_NOE_completeness_stats.Constraint_matched_count 186
_NOE_completeness_stats.Constraint_unmatched_count 248
_NOE_completeness_stats.Constraint_exp_nonobs_count 1492
_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 177 808 137 17.0 1.0 >sigma
medium-range 207 560 36 6.4 -0.4 .
long-range 50 310 13 4.2 -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 4 2 0 1 0 0 0 1 0 0 . 0 50.0 50.0
shell 2.00 2.50 101 26 0 20 0 0 5 0 0 1 . 0 25.7 26.7
shell 2.50 3.00 305 100 0 86 0 1 7 6 0 0 . 0 32.8 31.2
shell 3.00 3.50 455 13 0 0 4 0 2 3 2 0 . 2 2.9 16.3
shell 3.50 4.00 813 45 0 0 0 0 27 7 5 2 . 4 5.5 11.1
shell 4.00 4.50 1316 120 0 1 0 0 70 28 8 10 . 3 9.1 10.2
shell 4.50 5.00 1998 89 0 1 0 0 0 46 8 32 . 2 4.5 7.9
shell 5.00 5.50 2663 24 0 0 0 0 0 4 4 13 . 3 0.9 5.5
shell 5.50 6.00 3119 7 0 0 0 0 0 0 1 5 . 1 0.2 4.0
shell 6.00 6.50 3162 2 0 0 0 0 0 0 1 0 . 1 0.1 3.1
shell 6.50 7.00 3357 2 0 0 1 0 0 0 0 0 . 1 0.1 2.5
shell 7.00 7.50 3652 2 0 0 1 0 0 0 1 0 . 0 0.1 2.1
shell 7.50 8.00 4075 1 0 0 0 0 0 0 0 0 . 1 0.0 1.7
shell 8.00 8.50 4298 1 0 0 0 0 0 1 0 0 . 0 0.0 1.5
shell 8.50 9.00 4613 0 0 0 0 0 0 0 0 0 . 0 0.0 1.3
sums . . 33931 434 0 109 6 1 111 96 30 63 . 18 . .
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 MET 6 0 5 0 0.0 -1.4 >sigma
1 2 LEU 7 3 13 1 7.7 -0.4 .
1 3 ARG 7 3 12 2 16.7 0.8 .
1 4 PHE 7 4 16 2 12.5 0.3 .
1 5 LEU 7 6 16 2 12.5 0.3 .
1 6 ASN 6 6 13 2 15.4 0.6 .
1 7 GLN 7 5 18 3 16.7 0.8 .
1 8 ALA 3 6 15 2 13.3 0.4 .
1 9 SER 4 5 18 4 22.2 1.5 >sigma
1 10 GLN 7 5 15 2 13.3 0.4 .
1 11 GLY 3 6 12 2 16.7 0.8 .
1 12 ARG 7 3 12 1 8.3 -0.3 .
1 13 GLY 3 4 13 2 15.4 0.6 .
1 14 ALA 3 6 20 2 10.0 -0.1 .
1 15 TRP 10 7 38 3 7.9 -0.3 .
1 16 LEU 7 6 17 2 11.8 0.2 .
1 17 LEU 7 6 19 3 15.8 0.7 .
1 18 MET 6 6 21 2 9.5 -0.1 .
1 19 ALA 3 5 25 2 8.0 -0.3 .
1 20 PHE 7 4 23 2 8.7 -0.2 .
1 21 THR 4 5 18 2 11.1 0.1 .
1 22 ALA 3 5 21 2 9.5 -0.1 .
1 23 LEU 7 5 26 3 11.5 0.1 .
1 24 ALA 3 5 20 2 10.0 -0.1 .
1 25 LEU 7 5 20 2 10.0 -0.1 .
1 26 GLU 5 3 17 2 11.8 0.2 .
1 27 LEU 7 5 23 3 13.0 0.3 .
1 28 THR 4 4 18 2 11.1 0.1 .
1 29 ALA 3 5 19 4 21.1 1.4 >sigma
1 30 LEU 7 6 14 2 14.3 0.5 .
1 31 TRP 10 6 19 4 21.1 1.4 >sigma
1 32 PHE 7 6 22 2 9.1 -0.2 .
1 33 GLN 7 8 30 3 10.0 -0.1 .
1 34 HIS 6 6 14 3 21.4 1.4 >sigma
1 35 VAL 5 9 20 6 30.0 2.5 >sigma
1 36 MET 6 6 21 5 23.8 1.7 >sigma
1 37 LEU 7 6 8 3 37.5 3.5 >sigma
1 38 LEU 7 5 38 3 7.9 -0.3 .
1 39 LYS 7 6 15 3 20.0 1.2 >sigma
1 40 PRO 5 0 18 0 0.0 -1.4 >sigma
1 41 CYS 4 0 18 0 0.0 -1.4 >sigma
1 42 VAL 5 8 19 2 10.5 0.0 .
1 43 LEU 7 6 22 3 13.6 0.4 .
1 44 SER 4 6 20 2 10.0 -0.1 .
1 45 ILE 6 12 36 4 11.1 0.1 .
1 46 TYR 6 7 19 2 10.5 0.0 .
1 47 GLU 5 6 18 2 11.1 0.1 .
1 48 ARG 7 5 18 2 11.1 0.1 .
1 49 ALA 3 6 18 2 11.1 0.1 .
1 50 ALA 3 6 19 2 10.5 0.0 .
1 51 LEU 7 5 29 3 10.3 -0.0 .
1 52 PHE 7 6 20 2 10.0 -0.1 .
1 53 GLY 3 7 13 3 23.1 1.6 >sigma
1 54 VAL 5 12 35 3 8.6 -0.2 .
1 55 LEU 7 8 35 5 14.3 0.5 .
1 56 GLY 3 6 13 2 15.4 0.6 .
1 57 ALA 3 6 34 4 11.8 0.2 .
1 58 ALA 3 6 29 2 6.9 -0.5 .
1 59 LEU 7 7 20 4 20.0 1.2 >sigma
1 60 ILE 6 10 25 4 16.0 0.7 .
1 61 GLY 3 7 19 3 15.8 0.7 .
1 62 ALA 3 6 22 3 13.6 0.4 .
1 63 ILE 6 8 18 2 11.1 0.1 .
1 64 ALA 3 3 18 1 5.6 -0.6 .
1 65 PRO 5 0 21 0 0.0 -1.4 >sigma
1 66 LYS 7 3 12 1 8.3 -0.3 .
1 67 THR 4 3 20 2 10.0 -0.1 .
1 68 PRO 5 0 9 0 0.0 -1.4 >sigma
1 69 LEU 7 4 36 2 5.6 -0.6 .
1 70 ARG 7 6 21 2 9.5 -0.1 .
1 71 TYR 6 5 16 3 18.8 1.1 >sigma
1 72 VAL 5 7 33 5 15.2 0.6 .
1 73 ALA 3 6 24 4 16.7 0.8 .
1 74 MET 6 7 32 3 9.4 -0.1 .
1 75 VAL 5 9 21 5 23.8 1.7 >sigma
1 76 ILE 6 9 35 4 11.4 0.1 .
1 77 TRP 10 17 49 5 10.2 -0.0 .
1 78 LEU 7 5 26 2 7.7 -0.4 .
1 79 TYR 6 5 18 3 16.7 0.8 .
1 80 SER 4 8 20 2 10.0 -0.1 .
1 81 ALA 3 8 27 3 11.1 0.1 .
1 82 PHE 7 6 14 2 14.3 0.5 .
1 83 ARG 7 6 16 2 12.5 0.3 .
1 84 GLY 3 7 20 2 10.0 -0.1 .
1 85 VAL 5 11 29 4 13.8 0.4 .
1 86 GLN 7 7 16 3 18.8 1.1 >sigma
1 87 LEU 7 5 19 3 15.8 0.7 .
1 88 THR 4 5 30 2 6.7 -0.5 .
1 89 TYR 6 5 13 2 15.4 0.6 .
1 90 GLU 5 4 15 2 13.3 0.4 .
1 91 HIS 6 6 18 2 11.1 0.1 .
1 92 THR 4 5 19 2 10.5 0.0 .
1 93 MET 6 4 18 2 11.1 0.1 .
1 94 LEU 7 6 20 2 10.0 -0.1 .
1 95 GLN 7 8 20 3 15.0 0.6 .
1 96 LEU 7 2 12 2 16.7 0.8 .
1 97 TYR 6 3 13 2 15.4 0.6 .
1 98 PRO 5 0 11 0 0.0 -1.4 >sigma
1 99 SER 4 1 7 0 0.0 -1.4 >sigma
1 100 PRO 5 0 7 0 0.0 -1.4 >sigma
1 101 PHE 7 0 8 0 0.0 -1.4 >sigma
1 102 ALA 3 0 8 0 0.0 -1.4 >sigma
1 103 THR 4 0 7 0 0.0 -1.4 >sigma
1 104 SER 4 0 8 0 0.0 -1.4 >sigma
1 105 ASP 4 0 8 0 0.0 -1.4 >sigma
1 106 PHE 7 1 9 1 11.1 0.1 .
1 107 MET 6 3 10 2 20.0 1.2 >sigma
1 108 VAL 5 8 15 5 33.3 2.9 >sigma
1 109 ARG 7 3 7 2 28.6 2.3 >sigma
1 110 PHE 7 2 6 0 0.0 -1.4 >sigma
1 111 PRO 5 0 18 0 0.0 -1.4 >sigma
1 112 GLU 5 2 8 1 12.5 0.3 .
1 113 TRP 10 3 14 2 14.3 0.5 .
1 114 LEU 7 6 19 3 15.8 0.7 .
1 115 PRO 5 0 18 0 0.0 -1.4 >sigma
1 116 LEU 7 6 16 4 25.0 1.9 >sigma
1 117 ASP 4 4 20 3 15.0 0.6 .
1 118 LYS 7 6 18 4 22.2 1.5 >sigma
1 119 TRP 10 5 22 4 18.2 1.0 .
1 120 VAL 5 10 24 6 25.0 1.9 >sigma
1 121 PRO 5 0 22 0 0.0 -1.4 >sigma
1 122 GLN 7 7 15 2 13.3 0.4 .
1 123 VAL 5 7 14 3 21.4 1.4 >sigma
1 124 PHE 7 5 22 2 9.1 -0.2 .
1 125 VAL 5 6 15 2 13.3 0.4 .
1 126 ALA 3 7 23 4 17.4 0.9 .
1 127 SER 4 4 6 1 16.7 0.8 .
1 128 GLY 3 2 6 1 16.7 0.8 .
1 129 ASP 4 2 9 0 0.0 -1.4 >sigma
1 130 CYS 4 1 13 0 0.0 -1.4 >sigma
1 131 ALA 3 3 14 1 7.1 -0.4 .
1 132 GLU 5 2 15 1 6.7 -0.5 .
1 133 ARG 7 0 12 0 0.0 -1.4 >sigma
1 134 GLN 7 3 25 3 12.0 0.2 .
1 135 TRP 10 4 10 1 10.0 -0.1 .
1 136 ASP 4 4 14 0 0.0 -1.4 >sigma
1 137 PHE 7 6 23 3 13.0 0.3 .
1 138 LEU 7 5 14 1 7.1 -0.4 .
1 139 GLY 3 5 9 3 33.3 2.9 >sigma
1 140 LEU 7 8 27 5 18.5 1.0 >sigma
1 141 GLU 5 8 27 1 3.7 -0.9 .
1 142 MET 6 4 19 0 0.0 -1.4 >sigma
1 143 PRO 5 0 21 0 0.0 -1.4 >sigma
1 144 GLN 7 8 24 1 4.2 -0.8 .
1 145 TRP 10 12 38 5 13.2 0.3 .
1 146 LEU 7 5 23 2 8.7 -0.2 .
1 147 LEU 7 6 31 2 6.5 -0.5 .
1 148 GLY 3 6 15 3 20.0 1.2 >sigma
1 149 ILE 6 8 25 2 8.0 -0.3 .
1 150 PHE 7 7 39 3 7.7 -0.4 .
1 151 ILE 6 8 24 2 8.3 -0.3 .
1 152 ALA 3 7 19 2 10.5 0.0 .
1 153 TYR 6 6 30 2 6.7 -0.5 .
1 154 LEU 7 13 32 3 9.4 -0.1 .
1 155 ILE 6 9 28 2 7.1 -0.4 .
1 156 VAL 5 8 32 3 9.4 -0.1 .
1 157 ALA 3 6 27 3 11.1 0.1 .
1 158 VAL 5 10 22 4 18.2 1.0 .
1 159 LEU 7 7 24 5 20.8 1.3 >sigma
1 160 VAL 5 8 29 3 10.3 -0.0 .
1 161 VAL 5 8 34 5 14.7 0.5 .
1 162 ILE 6 7 21 3 14.3 0.5 .
1 163 SER 4 6 14 3 21.4 1.4 >sigma
1 164 GLN 7 4 14 1 7.1 -0.4 .
1 165 PRO 5 0 9 0 0.0 -1.4 >sigma
1 166 PHE 7 3 12 0 0.0 -1.4 >sigma
1 167 LYS 7 0 9 0 0.0 -1.4 >sigma
1 168 ALA 3 0 7 0 0.0 -1.4 >sigma
1 169 LYS 7 0 7 0 0.0 -1.4 >sigma
1 170 LYS 7 0 10 0 0.0 -1.4 >sigma
1 171 ARG 7 0 10 0 0.0 -1.4 >sigma
1 172 ASP 4 0 9 0 0.0 -1.4 >sigma
1 173 LEU 7 0 9 0 0.0 -1.4 >sigma
1 174 PHE 7 0 9 0 0.0 -1.4 >sigma
1 175 GLY 3 0 7 0 0.0 -1.4 >sigma
1 176 ARG 7 0 8 0 0.0 -1.4 >sigma
1 177 GLY 3 0 8 0 0.0 -1.4 >sigma
1 178 HIS 6 0 7 0 0.0 -1.4 >sigma
1 179 HIS 6 0 8 0 0.0 -1.4 >sigma
1 180 HIS 6 0 8 0 0.0 -1.4 >sigma
1 181 HIS 6 0 8 0 0.0 -1.4 >sigma
1 182 HIS 6 0 8 0 0.0 -1.4 >sigma
1 183 HIS 6 0 4 0 0.0 -1.4 >sigma
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 7:23:04 AM GMT (wattos1)