NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545864 |
2lm3   |
18097 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lm3
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 208
_NOE_completeness_stats.Total_atom_count 3203
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1116
_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 2.1
_NOE_completeness_stats.Constraint_unexpanded_count 180
_NOE_completeness_stats.Constraint_count 180
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3338
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 37
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 143
_NOE_completeness_stats.Constraint_expected_count 3338
_NOE_completeness_stats.Constraint_matched_count 71
_NOE_completeness_stats.Constraint_unmatched_count 72
_NOE_completeness_stats.Constraint_exp_nonobs_count 3267
_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 91 875 60 6.9 1.0 .
medium-range 47 621 11 1.8 -0.3 .
long-range 5 1842 0 0.0 -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 64 6 0 0 1 0 0 0 2 0 . 3 9.4 9.4
shell 2.00 2.50 404 11 0 1 4 0 0 0 3 0 . 3 2.7 3.6
shell 2.50 3.00 668 17 0 0 0 0 0 0 10 0 . 7 2.5 3.0
shell 3.00 3.50 863 20 0 0 5 0 0 0 8 0 . 7 2.3 2.7
shell 3.50 4.00 1339 17 0 0 1 0 0 0 7 0 . 9 1.3 2.1
shell 4.00 4.50 2197 17 0 0 0 0 0 0 6 0 . 11 0.8 1.6
shell 4.50 5.00 2851 27 0 0 0 0 0 0 4 0 . 23 0.9 1.4
shell 5.00 5.50 3271 16 0 0 0 0 0 0 3 0 . 13 0.5 1.1
shell 5.50 6.00 3824 7 0 0 0 0 0 0 0 0 . 7 0.2 0.9
shell 6.00 6.50 4271 5 0 0 0 0 0 0 0 0 . 5 0.1 0.7
shell 6.50 7.00 4825 0 0 0 0 0 0 0 0 0 . 0 0.0 0.6
shell 7.00 7.50 5372 0 0 0 0 0 0 0 0 0 . 0 0.0 0.5
shell 7.50 8.00 5913 0 0 0 0 0 0 0 0 0 . 0 0.0 0.4
shell 8.00 8.50 6622 0 0 0 0 0 0 0 0 0 . 0 0.0 0.3
shell 8.50 9.00 7031 0 0 0 0 0 0 0 0 0 . 0 0.0 0.3
sums . . 49515 143 0 1 11 0 0 0 43 0 . 88 . .
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 2 THR 4 0 15 0 0.0 -0.3 .
1 3 GLU 5 0 17 0 0.0 -0.3 .
1 4 LEU 7 0 52 0 0.0 -0.3 .
1 5 THR 4 0 23 0 0.0 -0.3 .
1 6 ASP 4 0 16 0 0.0 -0.3 .
1 7 ALA 3 0 31 0 0.0 -0.3 .
1 8 ARG 7 0 60 0 0.0 -0.3 .
1 9 ARG 7 0 22 0 0.0 -0.3 .
1 10 TYR 6 0 40 0 0.0 -0.3 .
1 11 TRP 10 0 64 0 0.0 -0.3 .
1 12 VAL 5 0 34 0 0.0 -0.3 .
1 13 ASP 4 0 7 0 0.0 -0.3 .
1 14 VAL 5 0 32 0 0.0 -0.3 .
1 15 THR 4 0 23 0 0.0 -0.3 .
1 16 LEU 7 0 63 0 0.0 -0.3 .
1 17 ALA 3 0 19 0 0.0 -0.3 .
1 18 THR 4 0 18 0 0.0 -0.3 .
1 19 ASN 6 0 23 0 0.0 -0.3 .
1 20 ASN 6 0 7 0 0.0 -0.3 .
1 21 ILE 6 0 21 0 0.0 -0.3 .
1 22 SER 4 0 23 0 0.0 -0.3 .
1 23 HIS 6 0 11 0 0.0 -0.3 .
1 24 ALA 3 0 31 0 0.0 -0.3 .
1 25 VAL 5 0 15 0 0.0 -0.3 .
1 26 ILE 6 0 57 0 0.0 -0.3 .
1 27 ALA 3 0 19 0 0.0 -0.3 .
1 28 GLU 5 0 13 0 0.0 -0.3 .
1 29 ASP 4 0 14 0 0.0 -0.3 .
1 30 LYS 7 0 40 0 0.0 -0.3 .
1 31 ARG 7 0 36 0 0.0 -0.3 .
1 32 GLN 7 0 37 0 0.0 -0.3 .
1 33 VAL 5 0 54 0 0.0 -0.3 .
1 34 SER 4 0 31 0 0.0 -0.3 .
1 35 SER 4 0 24 0 0.0 -0.3 .
1 36 ARG 7 0 8 0 0.0 -0.3 .
1 37 ASN 6 1 9 1 11.1 0.9 .
1 38 PRO 5 6 17 4 23.5 2.3 >sigma
1 39 GLN 7 13 17 9 52.9 5.5 >sigma
1 40 ILE 6 30 50 14 28.0 2.7 >sigma
1 41 MET 6 19 28 10 35.7 3.6 >sigma
1 42 TYR 6 14 14 6 42.9 4.4 >sigma
1 43 GLN 7 22 28 10 35.7 3.6 >sigma
1 44 ALA 3 11 35 8 22.9 2.2 >sigma
1 45 PRO 5 12 21 7 33.3 3.3 >sigma
1 46 GLY 3 7 10 3 30.0 3.0 >sigma
1 47 THR 4 15 21 7 33.3 3.3 >sigma
1 48 LEU 7 21 43 10 23.3 2.2 >sigma
1 49 PHE 7 16 17 6 35.3 3.5 >sigma
1 50 THR 4 18 38 9 23.7 2.3 >sigma
1 51 PHE 7 15 23 8 34.8 3.5 >sigma
1 52 PRO 5 13 27 5 18.5 1.7 >sigma
1 53 SER 4 12 20 3 15.0 1.3 >sigma
1 54 LEU 7 13 33 7 21.2 2.0 >sigma
1 55 THR 4 12 22 6 27.3 2.7 >sigma
1 56 ASN 6 10 28 6 21.4 2.0 >sigma
1 57 PHE 7 6 11 3 27.3 2.7 >sigma
1 58 ASN 6 0 7 0 0.0 -0.3 .
1 59 TYR 6 0 6 0 0.0 -0.3 .
1 60 CYS 4 0 11 0 0.0 -0.3 .
1 61 THR 4 0 33 0 0.0 -0.3 .
1 62 GLY 3 0 24 0 0.0 -0.3 .
1 63 VAL 5 0 54 0 0.0 -0.3 .
1 64 LEU 7 0 52 0 0.0 -0.3 .
1 65 GLY 3 0 24 0 0.0 -0.3 .
1 66 SER 4 0 14 0 0.0 -0.3 .
1 67 GLN 7 0 9 0 0.0 -0.3 .
1 68 SER 4 0 24 0 0.0 -0.3 .
1 69 ILE 6 0 50 0 0.0 -0.3 .
1 70 THR 4 0 18 0 0.0 -0.3 .
1 71 SER 4 0 16 0 0.0 -0.3 .
1 72 GLY 3 0 10 0 0.0 -0.3 .
1 73 LYS 7 0 36 0 0.0 -0.3 .
1 74 HIS 6 0 43 0 0.0 -0.3 .
1 75 TYR 6 0 62 0 0.0 -0.3 .
1 76 TRP 10 0 65 0 0.0 -0.3 .
1 77 GLU 5 0 43 0 0.0 -0.3 .
1 78 VAL 5 0 53 0 0.0 -0.3 .
1 79 ASP 4 0 23 0 0.0 -0.3 .
1 80 VAL 5 0 52 0 0.0 -0.3 .
1 81 SER 4 0 15 0 0.0 -0.3 .
1 82 LYS 7 0 16 0 0.0 -0.3 .
1 83 LYS 7 0 81 0 0.0 -0.3 .
1 84 SER 4 0 18 0 0.0 -0.3 .
1 85 ALA 3 0 36 0 0.0 -0.3 .
1 86 TRP 10 0 86 0 0.0 -0.3 .
1 87 ILE 6 0 66 0 0.0 -0.3 .
1 88 LEU 7 0 71 0 0.0 -0.3 .
1 89 GLY 3 0 32 0 0.0 -0.3 .
1 90 VAL 5 0 58 0 0.0 -0.3 .
1 91 CYS 4 0 33 0 0.0 -0.3 .
1 92 ALA 3 0 27 0 0.0 -0.3 .
1 93 GLY 3 0 16 0 0.0 -0.3 .
1 94 PHE 7 0 44 0 0.0 -0.3 .
1 95 GLN 7 0 14 0 0.0 -0.3 .
1 96 SER 4 0 20 0 0.0 -0.3 .
1 97 ASP 4 0 24 0 0.0 -0.3 .
1 98 ALA 3 0 13 0 0.0 -0.3 .
1 99 MET 6 0 24 0 0.0 -0.3 .
1 100 TYR 6 0 46 0 0.0 -0.3 .
1 101 ASN 6 0 25 0 0.0 -0.3 .
1 102 ILE 6 0 57 0 0.0 -0.3 .
1 103 GLU 5 0 26 0 0.0 -0.3 .
1 104 GLN 7 0 18 0 0.0 -0.3 .
1 105 ASN 6 0 21 0 0.0 -0.3 .
1 106 GLU 5 0 21 0 0.0 -0.3 .
1 107 ASN 6 0 37 0 0.0 -0.3 .
1 108 TYR 6 0 54 0 0.0 -0.3 .
1 109 GLN 7 0 66 0 0.0 -0.3 .
1 110 PRO 5 0 34 0 0.0 -0.3 .
1 111 LYS 7 0 37 0 0.0 -0.3 .
1 112 TYR 6 0 47 0 0.0 -0.3 .
1 113 GLY 3 0 19 0 0.0 -0.3 .
1 114 TYR 6 0 50 0 0.0 -0.3 .
1 115 TRP 10 0 71 0 0.0 -0.3 .
1 116 VAL 5 0 57 0 0.0 -0.3 .
1 117 ILE 6 0 72 0 0.0 -0.3 .
1 118 GLY 3 0 30 0 0.0 -0.3 .
1 119 LEU 7 0 59 0 0.0 -0.3 .
1 120 GLN 7 0 44 0 0.0 -0.3 .
1 121 GLU 5 0 26 0 0.0 -0.3 .
1 122 GLY 3 0 24 0 0.0 -0.3 .
1 123 VAL 5 0 22 0 0.0 -0.3 .
1 124 LYS 7 0 42 0 0.0 -0.3 .
1 125 TYR 6 0 47 0 0.0 -0.3 .
1 126 SER 4 0 24 0 0.0 -0.3 .
1 127 VAL 5 0 48 0 0.0 -0.3 .
1 128 PHE 7 0 63 0 0.0 -0.3 .
1 129 GLN 7 0 35 0 0.0 -0.3 .
1 130 ASP 4 0 22 0 0.0 -0.3 .
1 131 GLY 3 0 18 0 0.0 -0.3 .
1 132 SER 4 0 9 0 0.0 -0.3 .
1 133 SER 4 0 13 0 0.0 -0.3 .
1 134 HIS 6 0 13 0 0.0 -0.3 .
1 135 THR 4 0 15 0 0.0 -0.3 .
1 136 PRO 5 0 22 0 0.0 -0.3 .
1 137 PHE 7 0 24 0 0.0 -0.3 .
1 138 ALA 3 0 15 0 0.0 -0.3 .
1 139 PRO 5 0 40 0 0.0 -0.3 .
1 140 PHE 7 0 26 0 0.0 -0.3 .
1 141 ILE 6 0 28 0 0.0 -0.3 .
1 142 VAL 5 0 27 0 0.0 -0.3 .
1 143 PRO 5 0 12 0 0.0 -0.3 .
1 144 LEU 7 0 52 0 0.0 -0.3 .
1 145 SER 4 0 6 0 0.0 -0.3 .
1 146 VAL 5 0 32 0 0.0 -0.3 .
1 147 ILE 6 0 15 0 0.0 -0.3 .
1 148 ILE 6 0 30 0 0.0 -0.3 .
1 149 CYS 4 0 9 0 0.0 -0.3 .
1 150 PRO 5 0 41 0 0.0 -0.3 .
1 151 ASP 4 0 13 0 0.0 -0.3 .
1 152 ARG 7 0 50 0 0.0 -0.3 .
1 153 VAL 5 0 49 0 0.0 -0.3 .
1 154 GLY 3 0 28 0 0.0 -0.3 .
1 155 VAL 5 0 45 0 0.0 -0.3 .
1 156 PHE 7 0 64 0 0.0 -0.3 .
1 157 VAL 5 0 56 0 0.0 -0.3 .
1 158 ASP 4 0 24 0 0.0 -0.3 .
1 159 TYR 6 0 46 0 0.0 -0.3 .
1 160 GLU 5 0 23 0 0.0 -0.3 .
1 161 ALA 3 0 14 0 0.0 -0.3 .
1 162 CYS 4 0 26 0 0.0 -0.3 .
1 163 THR 4 0 30 0 0.0 -0.3 .
1 164 VAL 5 0 58 0 0.0 -0.3 .
1 165 SER 4 0 28 0 0.0 -0.3 .
1 166 PHE 7 0 77 0 0.0 -0.3 .
1 167 PHE 7 0 62 0 0.0 -0.3 .
1 168 ASN 6 0 55 0 0.0 -0.3 .
1 169 ILE 6 0 52 0 0.0 -0.3 .
1 170 THR 4 0 26 0 0.0 -0.3 .
1 171 ASN 6 0 41 0 0.0 -0.3 .
1 172 HIS 6 0 13 0 0.0 -0.3 .
1 173 GLY 3 0 26 0 0.0 -0.3 .
1 174 PHE 7 0 25 0 0.0 -0.3 .
1 175 LEU 7 0 38 0 0.0 -0.3 .
1 176 ILE 6 0 50 0 0.0 -0.3 .
1 177 TYR 6 0 53 0 0.0 -0.3 .
1 178 LYS 7 0 36 0 0.0 -0.3 .
1 179 PHE 7 0 64 0 0.0 -0.3 .
1 180 SER 4 0 18 0 0.0 -0.3 .
1 181 GLN 7 0 14 0 0.0 -0.3 .
1 182 CYS 4 0 22 0 0.0 -0.3 .
1 183 SER 4 0 8 0 0.0 -0.3 .
1 184 PHE 7 0 49 0 0.0 -0.3 .
1 185 SER 4 0 8 0 0.0 -0.3 .
1 186 LYS 7 0 22 0 0.0 -0.3 .
1 187 PRO 5 0 28 0 0.0 -0.3 .
1 188 VAL 5 0 47 0 0.0 -0.3 .
1 189 PHE 7 0 55 0 0.0 -0.3 .
1 190 PRO 5 0 36 0 0.0 -0.3 .
1 191 TYR 6 0 59 0 0.0 -0.3 .
1 192 LEU 7 0 58 0 0.0 -0.3 .
1 193 ASN 6 0 37 0 0.0 -0.3 .
1 194 PRO 5 0 53 0 0.0 -0.3 .
1 195 ARG 7 0 59 0 0.0 -0.3 .
1 196 LYS 7 0 14 0 0.0 -0.3 .
1 197 CYS 4 0 28 0 0.0 -0.3 .
1 198 THR 4 0 11 0 0.0 -0.3 .
1 199 VAL 5 0 35 0 0.0 -0.3 .
1 200 PRO 5 0 31 0 0.0 -0.3 .
1 201 MET 6 0 55 0 0.0 -0.3 .
1 202 THR 4 0 27 0 0.0 -0.3 .
1 203 LEU 7 0 48 0 0.0 -0.3 .
1 204 CYS 4 0 21 0 0.0 -0.3 .
1 205 SER 4 0 15 0 0.0 -0.3 .
1 206 PRO 5 0 20 0 0.0 -0.3 .
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:58:54 PM GMT (wattos1)