NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651226 |
6nz2   |
30570 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6nz2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 188
_NOE_completeness_stats.Total_atom_count 3052
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1073
_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 55.8
_NOE_completeness_stats.Constraint_unexpanded_count 4104
_NOE_completeness_stats.Constraint_count 4104
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2879
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 26
_NOE_completeness_stats.Constraint_intraresidue_count 1036
_NOE_completeness_stats.Constraint_surplus_count 292
_NOE_completeness_stats.Constraint_observed_count 2750
_NOE_completeness_stats.Constraint_expected_count 2651
_NOE_completeness_stats.Constraint_matched_count 1479
_NOE_completeness_stats.Constraint_unmatched_count 1271
_NOE_completeness_stats.Constraint_exp_nonobs_count 1172
_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 960 774 520 67.2 1.0 .
medium-range 617 507 274 54.0 -0.3 .
long-range 1173 1370 685 50.0 -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 5 5 0 4 0 0 1 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 332 257 3 53 92 61 33 13 2 0 . 0 77.4 77.7
shell 2.50 3.00 499 357 1 28 104 118 69 30 7 0 . 0 71.5 74.0
shell 3.00 3.50 661 356 0 2 43 117 106 57 29 2 . 0 53.9 65.1
shell 3.50 4.00 1154 504 0 0 4 125 220 99 38 15 . 3 43.7 55.8
shell 4.00 4.50 1818 595 0 0 1 22 216 248 75 27 . 6 32.7 46.4
shell 4.50 5.00 2516 417 0 0 0 1 18 183 149 58 . 8 16.6 35.7
shell 5.00 5.50 2876 192 0 0 0 0 3 22 89 60 . 18 6.7 27.2
shell 5.50 6.00 3541 54 0 0 0 0 0 1 7 26 . 20 1.5 20.4
shell 6.00 6.50 3940 11 0 0 0 0 0 0 2 5 . 4 0.3 15.8
shell 6.50 7.00 4429 1 0 0 0 0 0 0 0 1 . 0 0.0 12.6
shell 7.00 7.50 4843 1 0 0 0 0 0 0 0 1 . 0 0.0 10.3
shell 7.50 8.00 5153 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 8.00 8.50 5711 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 8.50 9.00 6161 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
sums . . 43639 2750 4 87 244 444 666 653 398 195 . 59 . .
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 GLY 3 0 2 0 0.0 -3.3 >sigma
1 2 PRO 5 0 5 0 0.0 -3.3 >sigma
1 3 HIS 6 0 7 0 0.0 -3.3 >sigma
1 4 MET 6 1 7 1 14.3 -2.5 >sigma
1 5 ARG 7 3 7 3 42.9 -0.8 .
1 6 ASP 4 6 8 5 62.5 0.4 .
1 7 SER 4 6 7 4 57.1 0.1 .
1 8 THR 4 10 5 4 80.0 1.4 >sigma
1 9 GLU 5 10 11 7 63.6 0.5 .
1 10 CYS 4 11 11 9 81.8 1.5 >sigma
1 11 GLN 7 12 13 9 69.2 0.8 .
1 12 ARG 7 30 38 21 55.3 -0.0 .
1 13 ILE 6 38 30 22 73.3 1.0 >sigma
1 14 ILE 6 34 28 17 60.7 0.3 .
1 15 ARG 7 24 24 9 37.5 -1.1 >sigma
1 16 ARG 7 11 15 2 13.3 -2.5 >sigma
1 17 GLY 3 19 13 8 61.5 0.3 .
1 18 VAL 5 40 36 18 50.0 -0.4 .
1 19 ASN 6 28 26 16 61.5 0.3 .
1 20 CYS 4 23 21 15 71.4 0.9 .
1 21 LEU 7 54 58 32 55.2 -0.0 .
1 22 MET 6 46 27 19 70.4 0.8 .
1 23 LEU 7 49 50 21 42.0 -0.8 .
1 24 PRO 5 18 19 10 52.6 -0.2 .
1 25 LYS 7 13 10 6 60.0 0.2 .
1 26 GLY 3 10 11 8 72.7 1.0 .
1 27 MET 6 28 29 12 41.4 -0.9 .
1 28 GLN 7 9 15 4 26.7 -1.7 >sigma
1 29 ARG 7 30 37 10 27.0 -1.7 >sigma
1 30 SER 4 23 26 11 42.3 -0.8 .
1 31 SER 4 20 12 7 58.3 0.1 .
1 32 GLN 7 29 27 14 51.9 -0.2 .
1 33 ASN 6 19 25 7 28.0 -1.6 >sigma
1 34 ARG 7 5 7 2 28.6 -1.6 >sigma
1 35 SER 4 11 14 5 35.7 -1.2 >sigma
1 36 LYS 7 15 14 9 64.3 0.5 .
1 37 TRP 10 38 41 19 46.3 -0.6 .
1 38 ASP 4 39 27 17 63.0 0.4 .
1 39 LYS 7 29 19 11 57.9 0.1 .
1 40 THR 4 20 18 10 55.6 -0.0 .
1 41 MET 6 40 36 19 52.8 -0.2 .
1 42 ASP 4 23 11 8 72.7 1.0 .
1 43 LEU 7 53 55 31 56.4 0.0 .
1 44 PHE 7 18 44 11 25.0 -1.8 >sigma
1 45 VAL 5 42 40 26 65.0 0.5 .
1 46 TRP 10 39 47 20 42.6 -0.8 .
1 47 SER 4 12 27 7 25.9 -1.8 >sigma
1 48 VAL 5 54 43 31 72.1 0.9 .
1 49 GLU 5 24 39 13 33.3 -1.3 >sigma
1 50 TRP 10 86 71 47 66.2 0.6 .
1 51 ILE 6 73 59 40 67.8 0.7 .
1 52 LEU 7 61 59 32 54.2 -0.1 .
1 53 CYS 4 27 27 12 44.4 -0.7 .
1 54 PRO 5 29 33 20 60.6 0.3 .
1 55 MET 6 20 20 11 55.0 -0.1 .
1 56 GLN 7 36 37 21 56.8 0.0 .
1 57 GLU 5 17 24 13 54.2 -0.1 .
1 58 LYS 7 10 10 6 60.0 0.2 .
1 59 GLY 3 10 9 6 66.7 0.6 .
1 60 GLU 5 8 19 6 31.6 -1.4 >sigma
1 61 LYS 7 14 17 8 47.1 -0.5 .
1 62 LYS 7 36 43 25 58.1 0.1 .
1 63 GLU 5 13 12 8 66.7 0.6 .
1 64 LEU 7 35 41 21 51.2 -0.3 .
1 65 PHE 7 39 45 25 55.6 -0.0 .
1 66 LYS 7 41 29 19 65.5 0.6 .
1 67 HIS 6 29 17 9 52.9 -0.2 .
1 68 VAL 5 39 31 22 71.0 0.9 .
1 69 SER 4 30 20 17 85.0 1.7 >sigma
1 70 HIS 6 23 19 14 73.7 1.0 >sigma
1 71 ARG 7 21 18 11 61.1 0.3 .
1 72 ILE 6 59 49 33 67.3 0.7 .
1 73 LYS 7 23 39 14 35.9 -1.2 >sigma
1 74 GLU 5 37 38 21 55.3 -0.0 .
1 75 THR 4 21 19 10 52.6 -0.2 .
1 76 ASP 4 31 20 13 65.0 0.5 .
1 77 PHE 7 36 36 20 55.6 -0.0 .
1 78 LEU 7 58 67 32 47.8 -0.5 .
1 79 VAL 5 57 46 28 60.9 0.3 .
1 80 GLN 7 35 33 16 48.5 -0.4 .
1 81 GLY 3 25 18 12 66.7 0.6 .
1 82 MET 6 53 53 34 64.2 0.5 .
1 83 GLY 3 14 8 3 37.5 -1.1 >sigma
1 84 LYS 7 9 13 5 38.5 -1.0 >sigma
1 85 ASN 6 11 15 6 40.0 -0.9 .
1 86 VAL 5 61 49 29 59.2 0.2 .
1 87 PHE 7 36 47 25 53.2 -0.2 .
1 88 GLN 7 28 20 12 60.0 0.2 .
1 89 LYS 7 37 36 18 50.0 -0.4 .
1 90 CYS 4 33 30 18 60.0 0.2 .
1 91 CYS 4 35 20 17 85.0 1.7 >sigma
1 92 GLU 5 23 18 10 55.6 -0.0 .
1 93 PHE 7 46 44 22 50.0 -0.4 .
1 94 TYR 6 54 56 31 55.4 -0.0 .
1 95 ARG 7 21 10 6 60.0 0.2 .
1 96 LEU 7 60 49 34 69.4 0.8 .
1 97 ALA 3 18 10 7 70.0 0.8 .
1 98 GLY 3 20 11 9 81.8 1.5 >sigma
1 99 THR 4 13 9 8 88.9 1.9 >sigma
1 100 SER 4 7 14 6 42.9 -0.8 .
1 101 SER 4 10 12 6 50.0 -0.4 .
1 102 CYS 4 7 8 3 37.5 -1.1 >sigma
1 103 ILE 6 19 28 10 35.7 -1.2 >sigma
1 104 GLU 5 13 10 7 70.0 0.8 .
1 105 GLY 3 12 9 5 55.6 -0.0 .
1 106 GLU 5 20 23 10 43.5 -0.7 .
1 107 ASP 4 8 6 4 66.7 0.6 .
1 108 GLY 3 16 12 7 58.3 0.1 .
1 109 SER 4 18 23 11 47.8 -0.5 .
1 110 GLU 5 16 34 12 35.3 -1.2 >sigma
1 111 THR 4 24 22 14 63.6 0.5 .
1 112 LYS 7 23 36 14 38.9 -1.0 >sigma
1 113 GLU 5 25 24 14 58.3 0.1 .
1 114 GLU 5 24 27 15 55.6 -0.0 .
1 115 ARG 7 40 41 21 51.2 -0.3 .
1 116 THR 4 42 35 24 68.6 0.7 .
1 117 GLN 7 29 30 13 43.3 -0.7 .
1 118 ILE 6 55 50 28 56.0 0.0 .
1 119 LEU 7 42 57 29 50.9 -0.3 .
1 120 GLN 7 32 27 14 51.9 -0.2 .
1 121 LYS 7 16 26 10 38.5 -1.0 >sigma
1 122 SER 4 28 24 18 75.0 1.1 >sigma
1 123 GLY 3 16 9 5 55.6 -0.0 .
1 124 LEU 7 67 55 35 63.6 0.5 .
1 125 LYS 7 22 23 12 52.2 -0.2 .
1 126 PHE 7 77 59 43 72.9 1.0 .
1 127 TYR 6 71 61 41 67.2 0.7 .
1 128 THR 4 46 32 26 81.3 1.5 >sigma
1 129 LYS 7 19 38 9 23.7 -1.9 >sigma
1 130 THR 4 38 31 22 71.0 0.9 .
1 131 PHE 7 31 42 17 40.5 -0.9 .
1 132 PRO 5 11 13 6 46.2 -0.6 .
1 133 TYR 6 8 14 3 21.4 -2.0 >sigma
1 134 ASN 6 10 10 7 70.0 0.8 .
1 135 THR 4 26 25 15 60.0 0.2 .
1 136 THR 4 11 16 8 50.0 -0.4 .
1 137 HIS 6 15 10 7 70.0 0.8 .
1 138 ILE 6 30 40 15 37.5 -1.1 >sigma
1 139 MET 6 16 15 8 53.3 -0.2 .
1 140 ASP 4 11 8 4 50.0 -0.4 .
1 141 SER 4 11 11 3 27.3 -1.7 >sigma
1 142 LYS 7 31 30 19 63.3 0.4 .
1 143 LYS 7 37 35 20 57.1 0.1 .
1 144 LEU 7 72 62 41 66.1 0.6 .
1 145 VAL 5 36 33 20 60.6 0.3 .
1 146 GLU 5 26 22 12 54.5 -0.1 .
1 147 LEU 7 47 55 21 38.2 -1.0 >sigma
1 148 ALA 3 29 19 16 84.2 1.7 >sigma
1 149 ILE 6 67 57 34 59.6 0.2 .
1 150 HIS 6 32 30 20 66.7 0.6 .
1 151 GLU 5 20 17 11 64.7 0.5 .
1 152 LYS 7 32 38 20 52.6 -0.2 .
1 153 CYS 4 24 20 16 80.0 1.4 >sigma
1 154 ILE 6 59 55 34 61.8 0.3 .
1 155 GLY 3 19 19 9 47.4 -0.5 .
1 156 GLU 5 24 24 13 54.2 -0.1 .
1 157 LEU 7 43 56 24 42.9 -0.8 .
1 158 LEU 7 47 53 25 47.2 -0.5 .
1 159 LYS 7 36 29 22 75.9 1.2 >sigma
1 160 ASN 6 22 14 12 85.7 1.8 >sigma
1 161 THR 4 25 22 13 59.1 0.2 .
1 162 THR 4 38 31 25 80.6 1.5 >sigma
1 163 VAL 5 44 41 24 58.5 0.2 .
1 164 ILE 6 40 44 20 45.5 -0.6 .
1 165 GLU 5 31 43 17 39.5 -1.0 .
1 166 PHE 7 31 58 15 25.9 -1.8 >sigma
1 167 PRO 5 27 36 20 55.6 -0.0 .
1 168 THR 4 34 32 13 40.6 -0.9 .
1 169 ILE 6 58 57 31 54.4 -0.1 .
1 170 PHE 7 56 61 33 54.1 -0.1 .
1 171 VAL 5 66 49 38 77.6 1.3 >sigma
1 172 ALA 3 42 30 22 73.3 1.0 >sigma
1 173 MET 6 45 38 24 63.2 0.4 .
1 174 THR 4 32 23 17 73.9 1.1 >sigma
1 175 GLU 5 35 24 17 70.8 0.9 .
1 176 ALA 3 16 12 7 58.3 0.1 .
1 177 ASP 4 26 23 15 65.2 0.5 .
1 178 LEU 7 59 46 33 71.7 0.9 .
1 179 PRO 5 30 35 20 57.1 0.1 .
1 180 GLU 5 16 8 8 100.0 2.6 >sigma
1 181 GLY 3 15 12 9 75.0 1.1 >sigma
1 182 TYR 6 61 49 34 69.4 0.8 .
1 183 GLU 5 26 18 14 77.8 1.3 >sigma
1 184 VAL 5 53 31 23 74.2 1.1 >sigma
1 185 LEU 7 39 38 25 65.8 0.6 .
1 186 HIS 6 12 7 6 85.7 1.8 >sigma
1 187 GLN 7 7 7 6 85.7 1.8 >sigma
1 188 GLU 5 4 4 3 75.0 1.1 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 9:13:34 PM GMT (wattos1)