NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
476337 |
2kmv   |
16440 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kmv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 2820
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 990
_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 37.9
_NOE_completeness_stats.Constraint_unexpanded_count 1643
_NOE_completeness_stats.Constraint_count 1643
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1856
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 73
_NOE_completeness_stats.Constraint_intraresidue_count 154
_NOE_completeness_stats.Constraint_surplus_count 51
_NOE_completeness_stats.Constraint_observed_count 1365
_NOE_completeness_stats.Constraint_expected_count 1819
_NOE_completeness_stats.Constraint_matched_count 690
_NOE_completeness_stats.Constraint_unmatched_count 675
_NOE_completeness_stats.Constraint_exp_nonobs_count 1129
_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 618 733 333 45.4 1.0 .
medium-range 291 318 112 35.2 -0.3 .
long-range 456 768 245 31.9 -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 1 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 147 57 0 0 1 5 4 3 12 7 . 25 38.8 38.5
shell 2.50 3.00 345 173 0 0 0 1 10 28 20 23 . 91 50.1 46.7
shell 3.00 3.50 513 216 0 0 0 0 4 16 25 37 . 134 42.1 44.3
shell 3.50 4.00 813 244 0 0 0 0 0 12 27 25 . 180 30.0 37.9
shell 4.00 4.50 1264 318 0 0 0 0 0 3 44 52 . 219 25.2 32.7
shell 4.50 5.00 1841 191 0 0 0 0 0 0 10 20 . 161 10.4 24.4
shell 5.00 5.50 2459 114 0 0 0 0 0 0 0 6 . 108 4.6 17.8
shell 5.50 6.00 2877 42 0 0 0 0 0 0 0 0 . 42 1.5 13.2
shell 6.00 6.50 3053 10 0 0 0 0 0 0 0 0 . 10 0.3 10.3
shell 6.50 7.00 3355 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 7.00 7.50 3561 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 7.50 8.00 3926 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.00 8.50 4177 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 4500 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
sums . . 32832 1365 0 0 1 6 18 62 138 170 . 970 . .
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 SER 4 0 3 0 0.0 -2.2 >sigma
1 2 PHE 7 0 8 0 0.0 -2.2 >sigma
1 3 THR 4 2 9 2 22.2 -0.9 .
1 4 MET 6 3 9 2 22.2 -0.9 .
1 5 HIS 6 2 9 0 0.0 -2.2 >sigma
1 6 GLY 3 2 6 0 0.0 -2.2 >sigma
1 7 THR 4 4 7 3 42.9 0.3 .
1 8 PRO 5 5 19 5 26.3 -0.7 .
1 9 VAL 5 10 15 5 33.3 -0.3 .
1 10 VAL 5 23 36 13 36.1 -0.1 .
1 11 ASN 6 15 20 7 35.0 -0.2 .
1 12 GLN 7 13 18 6 33.3 -0.3 .
1 13 VAL 5 22 26 9 34.6 -0.2 .
1 14 LYS 7 22 26 17 65.4 1.6 >sigma
1 15 VAL 5 19 30 12 40.0 0.1 .
1 16 LEU 7 24 40 11 27.5 -0.6 .
1 17 THR 4 24 24 10 41.7 0.2 .
1 18 GLU 5 8 11 6 54.5 0.9 .
1 19 SER 4 6 9 5 55.6 1.0 >sigma
1 20 ASN 6 8 7 3 42.9 0.3 .
1 21 ARG 7 19 22 12 54.5 0.9 .
1 22 ILE 6 31 49 19 38.8 0.0 .
1 23 SER 4 8 14 4 28.6 -0.6 .
1 24 HIS 6 9 20 6 30.0 -0.5 .
1 25 HIS 6 0 14 0 0.0 -2.2 >sigma
1 26 LYS 7 0 21 0 0.0 -2.2 >sigma
1 27 ILE 6 46 56 29 51.8 0.8 .
1 28 LEU 7 21 36 13 36.1 -0.1 .
1 29 ALA 3 20 20 8 40.0 0.1 .
1 30 ILE 6 30 51 19 37.3 -0.1 .
1 31 VAL 5 22 39 12 30.8 -0.4 .
1 32 GLY 3 13 21 5 23.8 -0.8 .
1 33 THR 4 30 28 13 46.4 0.5 .
1 34 ALA 3 16 22 7 31.8 -0.4 .
1 35 GLU 5 16 28 7 25.0 -0.8 .
1 36 SER 4 13 16 5 31.3 -0.4 .
1 37 ASN 6 7 12 4 33.3 -0.3 .
1 38 SER 4 7 7 3 42.9 0.3 .
1 39 GLU 5 6 12 2 16.7 -1.2 >sigma
1 40 HIS 6 8 14 3 21.4 -1.0 .
1 41 PRO 5 5 9 2 22.2 -0.9 .
1 42 LEU 7 16 29 9 31.0 -0.4 .
1 43 GLY 3 19 18 8 44.4 0.4 .
1 44 THR 4 9 12 3 25.0 -0.8 .
1 45 ALA 3 16 18 7 38.9 0.0 .
1 46 ILE 6 32 49 12 24.5 -0.8 .
1 47 THR 4 27 22 11 50.0 0.7 .
1 48 LYS 7 16 17 7 41.2 0.2 .
1 49 TYR 6 33 27 16 59.3 1.2 >sigma
1 50 CYS 4 21 26 12 46.2 0.5 .
1 51 LYS 7 28 35 15 42.9 0.3 .
1 52 GLN 7 18 17 9 52.9 0.9 .
1 53 GLU 5 19 20 8 40.0 0.1 .
1 54 LEU 7 32 34 13 38.2 0.0 .
1 55 ASP 4 13 8 4 50.0 0.7 .
1 56 THR 4 29 29 14 48.3 0.6 .
1 57 GLU 5 13 15 7 46.7 0.5 .
1 58 THR 4 16 13 7 53.8 0.9 .
1 59 LEU 7 24 30 10 33.3 -0.3 .
1 60 GLY 3 12 12 6 50.0 0.7 .
1 61 THR 4 15 25 5 20.0 -1.1 >sigma
1 62 CYS 4 10 13 5 38.5 0.0 .
1 63 ILE 6 19 38 4 10.5 -1.6 >sigma
1 64 ASP 4 15 16 9 56.3 1.0 >sigma
1 65 PHE 7 35 36 12 33.3 -0.3 .
1 66 GLN 7 18 12 6 50.0 0.7 .
1 67 VAL 5 20 23 11 47.8 0.6 .
1 68 VAL 5 13 20 8 40.0 0.1 .
1 69 PRO 5 9 11 5 45.5 0.4 .
1 70 GLY 3 3 5 0 0.0 -2.2 >sigma
1 71 CYS 4 7 20 4 20.0 -1.1 >sigma
1 72 GLY 3 14 19 10 52.6 0.8 .
1 73 ILE 6 23 38 12 31.6 -0.4 .
1 74 SER 4 26 20 12 60.0 1.3 >sigma
1 75 CYS 4 32 22 13 59.1 1.2 >sigma
1 76 LYS 7 35 32 20 62.5 1.4 >sigma
1 77 VAL 5 21 40 7 17.5 -1.2 >sigma
1 78 THR 4 27 29 12 41.4 0.2 .
1 79 ASN 6 16 20 7 35.0 -0.2 .
1 80 ILE 6 7 26 4 15.4 -1.3 >sigma
1 81 GLU 5 8 16 6 37.5 -0.0 .
1 82 GLY 3 7 14 5 35.7 -0.1 .
1 83 LEU 7 8 8 4 50.0 0.7 .
1 84 LEU 7 14 12 7 58.3 1.2 >sigma
1 85 HIS 6 11 7 5 71.4 1.9 >sigma
1 86 LYS 7 7 7 2 28.6 -0.6 .
1 87 ASN 6 0 8 0 0.0 -2.2 >sigma
1 88 ASN 6 3 7 1 14.3 -1.4 >sigma
1 89 TRP 10 11 8 4 50.0 0.7 .
1 90 ASN 6 10 8 4 50.0 0.7 .
1 91 ILE 6 15 13 5 38.5 0.0 .
1 92 GLU 5 10 7 5 71.4 1.9 >sigma
1 93 ASP 4 9 8 5 62.5 1.4 >sigma
1 94 ASN 6 6 9 2 22.2 -0.9 .
1 95 ASN 6 1 5 0 0.0 -2.2 >sigma
1 96 ILE 6 0 7 0 0.0 -2.2 >sigma
1 97 LYS 7 5 10 3 30.0 -0.5 .
1 98 ASN 6 8 7 5 71.4 1.9 >sigma
1 99 ALA 3 7 8 4 50.0 0.7 .
1 100 SER 4 10 7 4 57.1 1.1 >sigma
1 101 LEU 7 12 8 4 50.0 0.7 .
1 102 VAL 5 9 9 4 44.4 0.4 .
1 103 GLN 7 7 10 5 50.0 0.7 .
1 104 ILE 6 11 11 8 72.7 2.0 >sigma
1 105 ASP 4 9 9 6 66.7 1.6 >sigma
1 106 ALA 3 6 8 4 50.0 0.7 .
1 107 SER 4 3 7 2 28.6 -0.6 .
1 108 ASN 6 3 8 3 37.5 -0.0 .
1 109 GLU 5 4 9 4 44.4 0.4 .
1 110 GLN 7 3 9 2 22.2 -0.9 .
1 111 SER 4 2 8 1 12.5 -1.5 >sigma
1 112 SER 4 2 8 1 12.5 -1.5 >sigma
1 113 THR 4 1 7 0 0.0 -2.2 >sigma
1 114 SER 4 0 6 0 0.0 -2.2 >sigma
1 115 SER 4 0 7 0 0.0 -2.2 >sigma
1 116 SER 4 3 9 3 33.3 -0.3 .
1 117 MET 6 5 8 5 62.5 1.4 >sigma
1 118 ILE 6 9 10 6 60.0 1.3 >sigma
1 119 ILE 6 13 16 10 62.5 1.4 >sigma
1 120 ASP 4 13 16 9 56.3 1.0 >sigma
1 121 ALA 3 9 8 3 37.5 -0.0 .
1 122 GLN 7 13 12 6 50.0 0.7 .
1 123 ILE 6 14 19 8 42.1 0.2 .
1 124 SER 4 9 11 4 36.4 -0.1 .
1 125 ASN 6 13 10 5 50.0 0.7 .
1 126 ALA 3 9 12 4 33.3 -0.3 .
1 127 LEU 7 8 9 4 44.4 0.4 .
1 128 ASN 6 12 10 7 70.0 1.8 >sigma
1 129 ALA 3 12 17 7 41.2 0.2 .
1 130 GLN 7 7 5 2 40.0 0.1 .
1 131 GLN 7 15 14 7 50.0 0.7 .
1 132 TYR 6 28 28 11 39.3 0.1 .
1 133 LYS 7 32 31 15 48.4 0.6 .
1 134 VAL 5 22 39 11 28.2 -0.6 .
1 135 LEU 7 39 41 23 56.1 1.0 >sigma
1 136 ILE 6 22 43 9 20.9 -1.0 >sigma
1 137 GLY 3 15 19 6 31.6 -0.4 .
1 138 ASN 6 5 16 4 25.0 -0.8 .
1 139 ARG 7 11 27 5 18.5 -1.1 >sigma
1 140 GLU 5 10 16 5 31.3 -0.4 .
1 141 TRP 10 15 29 8 27.6 -0.6 .
1 142 MET 6 17 43 12 27.9 -0.6 .
1 143 ILE 6 4 18 2 11.1 -1.6 >sigma
1 144 ARG 7 13 16 7 43.8 0.3 .
1 145 ASN 6 29 25 14 56.0 1.0 >sigma
1 146 GLY 3 11 8 2 25.0 -0.8 .
1 147 LEU 7 32 44 14 31.8 -0.4 .
1 148 VAL 5 11 11 4 36.4 -0.1 .
1 149 ILE 6 20 34 13 38.2 0.0 .
1 150 ASN 6 24 20 7 35.0 -0.2 .
1 151 ASN 6 10 12 5 41.7 0.2 .
1 152 ASP 4 14 15 9 60.0 1.3 >sigma
1 153 VAL 5 27 44 18 40.9 0.2 .
1 154 ASN 6 24 26 14 53.8 0.9 .
1 155 ASP 4 17 13 7 53.8 0.9 .
1 156 PHE 7 28 29 15 51.7 0.8 .
1 157 MET 6 29 42 19 45.2 0.4 .
1 158 THR 4 25 17 12 70.6 1.9 >sigma
1 159 GLU 5 21 21 12 57.1 1.1 >sigma
1 160 HIS 6 21 25 12 48.0 0.6 .
1 161 GLU 5 18 17 11 64.7 1.5 >sigma
1 162 ARG 7 14 14 9 64.3 1.5 >sigma
1 163 LYS 7 12 22 8 36.4 -0.1 .
1 164 GLY 3 6 8 3 37.5 -0.0 .
1 165 ARG 7 9 25 6 24.0 -0.8 .
1 166 THR 4 17 20 12 60.0 1.3 >sigma
1 167 ALA 3 17 24 10 41.7 0.2 .
1 168 VAL 5 16 32 8 25.0 -0.8 .
1 169 LEU 7 30 45 19 42.2 0.2 .
1 170 VAL 5 13 42 9 21.4 -1.0 .
1 171 ALA 3 24 31 13 41.9 0.2 .
1 172 VAL 5 28 43 14 32.6 -0.3 .
1 173 ASP 4 11 14 6 42.9 0.3 .
1 174 ASP 4 7 9 5 55.6 1.0 >sigma
1 175 GLU 5 22 17 5 29.4 -0.5 .
1 176 LEU 7 30 39 10 25.6 -0.7 .
1 177 CYS 4 38 30 16 53.3 0.9 .
1 178 GLY 3 27 19 10 52.6 0.8 .
1 179 LEU 7 23 51 14 27.5 -0.6 .
1 180 ILE 6 29 45 12 26.7 -0.7 .
1 181 ALA 3 26 25 13 52.0 0.8 .
1 182 ILE 6 22 50 15 30.0 -0.5 .
1 183 ALA 3 19 25 11 44.0 0.3 .
1 184 ASP 4 8 9 5 55.6 1.0 >sigma
1 185 THR 4 5 5 3 60.0 1.3 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 9:23:48 PM GMT (wattos1)