NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650097 |
6qtc   |
34362 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6qtc
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 212
_NOE_completeness_stats.Total_atom_count 3504
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1216
_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 24.8
_NOE_completeness_stats.Constraint_unexpanded_count 1976
_NOE_completeness_stats.Constraint_count 1976
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3126
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 489
_NOE_completeness_stats.Constraint_surplus_count 105
_NOE_completeness_stats.Constraint_observed_count 1382
_NOE_completeness_stats.Constraint_expected_count 3039
_NOE_completeness_stats.Constraint_matched_count 755
_NOE_completeness_stats.Constraint_unmatched_count 627
_NOE_completeness_stats.Constraint_exp_nonobs_count 2284
_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 551 925 318 34.4 1.0 .
medium-range 365 725 176 24.3 0.3 .
long-range 466 1368 261 19.1 -0.0 .
intermolecular 0 21 0 0.0 -1.2 >sigma
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 29 17 0 3 9 3 1 1 0 0 . 0 58.6 58.6
shell 2.00 2.50 283 101 0 12 39 31 12 6 1 0 . 0 35.7 37.8
shell 2.50 3.00 538 211 1 14 77 68 36 12 3 0 . 0 39.2 38.7
shell 3.00 3.50 800 184 0 1 27 80 53 16 7 0 . 0 23.0 31.1
shell 3.50 4.00 1389 242 0 2 3 71 106 45 14 0 . 1 17.4 24.8
shell 4.00 4.50 2206 289 0 0 0 12 124 113 31 7 . 2 13.1 19.9
shell 4.50 5.00 3011 215 0 0 0 2 16 109 74 14 . 0 7.1 15.2
shell 5.00 5.50 3613 98 0 0 0 0 2 11 62 23 . 0 2.7 11.4
shell 5.50 6.00 4290 21 0 0 0 1 0 3 11 6 . 0 0.5 8.5
shell 6.00 6.50 4959 4 0 0 0 0 0 0 2 2 . 0 0.1 6.5
shell 6.50 7.00 5318 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 7.00 7.50 5784 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 7.50 8.00 6301 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.00 8.50 7000 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
shell 8.50 9.00 7523 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
sums . . 53044 1382 1 32 155 268 350 316 205 52 . 3 . .
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 HIS 6 0 4 0 0.0 -1.3 >sigma
1 3 ARG 7 0 14 0 0.0 -1.3 >sigma
1 4 VAL 5 0 8 0 0.0 -1.3 >sigma
1 5 ILE 6 23 44 16 36.4 0.8 .
1 6 ASN 6 6 7 1 14.3 -0.5 .
1 7 HIS 6 10 27 7 25.9 0.2 .
1 8 PRO 5 1 15 1 6.7 -0.9 .
1 9 TYR 6 0 36 0 0.0 -1.3 >sigma
1 10 TYR 6 18 31 11 35.5 0.7 .
1 11 PHE 7 11 33 5 15.2 -0.4 .
1 12 PRO 5 0 13 0 0.0 -1.3 >sigma
1 13 PHE 7 12 48 10 20.8 -0.1 .
1 14 ASN 6 9 18 7 38.9 0.9 .
1 15 GLY 3 0 17 0 0.0 -1.3 >sigma
1 16 LYS 7 0 17 0 0.0 -1.3 >sigma
1 17 GLN 7 13 36 12 33.3 0.6 .
1 18 ALA 3 21 32 11 34.4 0.7 .
1 19 GLU 5 4 36 2 5.6 -1.0 .
1 20 ASP 4 7 16 3 18.8 -0.2 .
1 21 TYR 6 16 35 10 28.6 0.4 .
1 22 LEU 7 26 69 12 17.4 -0.3 .
1 23 ARG 7 17 34 6 17.6 -0.3 .
1 24 SER 4 3 10 1 10.0 -0.7 .
1 25 LYS 7 18 38 12 31.6 0.5 .
1 26 GLU 5 16 23 11 47.8 1.5 >sigma
1 27 ARG 7 5 13 4 30.8 0.5 .
1 28 GLY 3 7 12 2 16.7 -0.3 .
1 29 ASP 4 9 29 5 17.2 -0.3 .
1 30 PHE 7 12 48 6 12.5 -0.6 .
1 31 VAL 5 16 43 9 20.9 -0.1 .
1 32 ILE 6 37 79 26 32.9 0.6 .
1 33 ARG 7 7 39 4 10.3 -0.7 .
1 34 GLN 7 5 21 3 14.3 -0.5 .
1 35 SER 4 0 26 0 0.0 -1.3 >sigma
1 36 SER 4 0 6 0 0.0 -1.3 >sigma
1 37 ARG 7 0 12 0 0.0 -1.3 >sigma
1 38 GLY 3 0 10 0 0.0 -1.3 >sigma
1 39 ASP 4 1 16 1 6.3 -0.9 .
1 40 ASP 4 1 16 1 6.3 -0.9 .
1 41 HIS 6 4 22 2 9.1 -0.8 .
1 42 LEU 7 23 59 19 32.2 0.6 .
1 43 ALA 3 18 34 14 41.2 1.1 >sigma
1 44 ILE 6 30 64 22 34.4 0.7 .
1 45 THR 4 17 31 9 29.0 0.4 .
1 46 TRP 10 22 42 13 31.0 0.5 .
1 47 LYS 7 0 65 0 0.0 -1.3 >sigma
1 48 LEU 7 12 49 7 14.3 -0.5 .
1 49 ASP 4 0 26 0 0.0 -1.3 >sigma
1 50 LYS 7 0 12 0 0.0 -1.3 >sigma
1 51 ASP 4 0 13 0 0.0 -1.3 >sigma
1 52 LEU 7 20 46 11 23.9 0.1 .
1 53 PHE 7 15 43 8 18.6 -0.2 .
1 54 GLN 7 7 30 3 10.0 -0.7 .
1 55 HIS 6 2 16 1 6.3 -0.9 .
1 56 VAL 5 18 33 9 27.3 0.3 .
1 57 ASP 4 9 9 4 44.4 1.3 >sigma
1 58 ILE 6 28 68 18 26.5 0.2 .
1 59 GLN 7 16 30 10 33.3 0.6 .
1 60 GLU 5 5 36 2 5.6 -1.0 .
1 61 LEU 7 14 33 9 27.3 0.3 .
1 62 GLU 5 0 25 0 0.0 -1.3 >sigma
1 63 LYS 7 0 24 0 0.0 -1.3 >sigma
1 64 GLU 5 0 8 0 0.0 -1.3 >sigma
1 65 ASN 6 0 19 0 0.0 -1.3 >sigma
1 66 PRO 5 0 17 0 0.0 -1.3 >sigma
1 67 LEU 7 6 18 2 11.1 -0.6 .
1 68 ALA 3 13 17 2 11.8 -0.6 .
1 69 LEU 7 16 14 5 35.7 0.8 .
1 70 GLY 3 11 21 4 19.0 -0.2 .
1 71 LYS 7 8 15 5 33.3 0.6 .
1 72 VAL 5 30 51 17 33.3 0.6 .
1 73 LEU 7 43 54 24 44.4 1.3 >sigma
1 74 VAL 5 35 47 18 38.3 0.9 .
1 75 VAL 5 31 44 15 34.1 0.7 .
1 76 GLU 5 2 11 1 9.1 -0.8 .
1 77 GLY 3 0 11 0 0.0 -1.3 >sigma
1 78 GLN 7 15 17 5 29.4 0.4 .
1 79 ARG 7 11 29 5 17.2 -0.3 .
1 80 TYR 6 15 44 5 11.4 -0.6 .
1 81 HIS 6 13 17 8 47.1 1.4 >sigma
1 82 ASP 4 21 24 12 50.0 1.6 >sigma
1 83 LEU 7 36 61 18 29.5 0.4 .
1 84 ASP 4 12 16 5 31.3 0.5 .
1 85 GLN 7 18 37 12 32.4 0.6 .
1 86 ILE 6 41 68 20 29.4 0.4 .
1 87 ILE 6 22 62 12 19.4 -0.2 .
1 88 VAL 5 23 28 13 46.4 1.4 >sigma
1 89 GLU 5 9 27 6 22.2 -0.0 .
1 90 TYR 6 0 47 0 0.0 -1.3 >sigma
1 91 LEU 7 35 56 21 37.5 0.9 .
1 92 GLN 7 20 23 11 47.8 1.5 >sigma
1 93 ASN 6 10 26 3 11.5 -0.6 .
1 94 LYS 7 10 51 6 11.8 -0.6 .
1 95 ILE 6 33 39 16 41.0 1.1 >sigma
1 96 ARG 7 7 19 4 21.1 -0.1 .
1 97 LEU 7 0 31 0 0.0 -1.3 >sigma
1 98 LEU 7 0 41 0 0.0 -1.3 >sigma
1 99 ASN 6 5 18 2 11.1 -0.6 .
1 100 GLU 5 17 25 10 40.0 1.0 >sigma
1 101 LEU 7 33 61 16 26.2 0.2 .
1 102 THR 4 17 34 10 29.4 0.4 .
1 103 SER 4 13 13 5 38.5 0.9 .
1 104 ASN 6 22 29 9 31.0 0.5 .
1 105 GLU 5 5 12 3 25.0 0.1 .
1 106 LYS 7 11 33 7 21.2 -0.1 .
1 107 PHE 7 13 41 7 17.1 -0.3 .
1 108 LYS 7 37 90 24 26.7 0.2 .
1 109 ALA 3 19 31 15 48.4 1.5 >sigma
1 110 GLY 3 14 15 8 53.3 1.8 >sigma
1 111 THR 4 20 25 14 56.0 1.9 >sigma
1 112 LYS 7 14 21 9 42.9 1.2 >sigma
1 113 LYS 7 24 37 18 48.6 1.5 >sigma
1 114 GLU 5 27 40 20 50.0 1.6 >sigma
1 115 VAL 5 36 63 22 34.9 0.7 .
1 116 VAL 5 24 28 15 53.6 1.8 >sigma
1 117 LYS 7 15 36 7 19.4 -0.2 .
1 118 PHE 7 28 44 11 25.0 0.1 .
1 119 ILE 6 44 69 27 39.1 1.0 .
1 120 GLU 5 27 30 12 40.0 1.0 >sigma
1 121 ASP 4 24 31 12 38.7 0.9 .
1 122 TYR 6 29 39 16 41.0 1.1 >sigma
1 123 SER 4 24 34 13 38.2 0.9 .
1 124 LYS 7 28 39 16 41.0 1.1 >sigma
1 125 VAL 5 30 27 15 55.6 1.9 >sigma
1 126 ASN 6 31 24 17 70.8 2.8 >sigma
1 127 PRO 5 20 24 12 50.0 1.6 >sigma
1 128 LYS 7 7 18 5 27.8 0.3 .
1 129 LYS 7 22 20 12 60.0 2.2 >sigma
1 130 SER 4 15 13 7 53.8 1.8 >sigma
1 131 VAL 5 39 53 23 43.4 1.2 >sigma
1 132 TYR 6 15 27 10 37.0 0.8 .
1 133 TYR 6 39 53 22 41.5 1.1 >sigma
1 134 PHE 7 18 41 11 26.8 0.3 .
1 135 SER 4 19 32 11 34.4 0.7 .
1 136 LEU 7 9 36 3 8.3 -0.8 .
1 137 ASN 6 0 19 0 0.0 -1.3 >sigma
1 138 TYR 6 10 24 6 25.0 0.1 .
1 139 GLU 5 5 9 3 33.3 0.6 .
1 140 ASN 6 0 14 0 0.0 -1.3 >sigma
1 141 PRO 5 5 25 3 12.0 -0.6 .
1 142 GLY 3 0 14 0 0.0 -1.3 >sigma
1 143 TRP 10 4 20 1 5.0 -1.0 .
1 144 PHE 7 10 51 7 13.7 -0.5 .
1 145 TYR 6 18 47 7 14.9 -0.4 .
1 146 LEU 7 24 51 8 15.7 -0.4 .
1 147 ILE 6 32 61 18 29.5 0.4 .
1 148 PHE 7 27 35 11 31.4 0.5 .
1 149 LYS 7 30 63 17 27.0 0.3 .
1 150 LEU 7 24 26 11 42.3 1.1 >sigma
1 151 ASN 6 15 26 7 26.9 0.3 .
1 152 ALA 3 30 27 16 59.3 2.1 >sigma
1 153 GLU 5 13 11 7 63.6 2.4 >sigma
1 154 SER 4 19 20 10 50.0 1.6 >sigma
1 155 LYS 7 17 19 7 36.8 0.8 .
1 156 LEU 7 18 37 9 24.3 0.1 .
1 157 TYR 6 22 28 11 39.3 1.0 .
1 158 ILE 6 25 38 14 36.8 0.8 .
1 159 TRP 10 21 29 8 27.6 0.3 .
1 160 ASN 6 12 16 6 37.5 0.9 .
1 161 VAL 5 14 46 6 13.0 -0.5 .
1 162 LYS 7 0 26 0 0.0 -1.3 >sigma
1 163 LEU 7 0 34 0 0.0 -1.3 >sigma
1 164 THR 4 11 31 8 25.8 0.2 .
1 165 HIS 6 1 33 1 3.0 -1.1 >sigma
1 166 THR 4 11 19 6 31.6 0.5 .
1 167 GLY 3 17 21 10 47.6 1.4 >sigma
1 168 PHE 7 13 43 8 18.6 -0.2 .
1 169 PHE 7 14 36 6 16.7 -0.3 .
1 170 LEU 7 16 41 3 7.3 -0.9 .
1 171 VAL 5 10 22 7 31.8 0.5 .
1 172 ASN 6 4 11 3 27.3 0.3 .
1 173 TYR 6 3 15 1 6.7 -0.9 .
1 174 ASN 6 10 24 3 12.5 -0.6 .
1 175 TYR 6 12 52 4 7.7 -0.8 .
1 176 PRO 5 17 21 10 47.6 1.4 >sigma
1 177 THR 4 25 31 18 58.1 2.0 >sigma
1 178 VAL 5 26 42 15 35.7 0.8 .
1 179 ILE 6 13 25 6 24.0 0.1 .
1 180 GLN 7 22 40 12 30.0 0.4 .
1 181 LEU 7 20 49 8 16.3 -0.4 .
1 182 CYS 4 11 19 5 26.3 0.2 .
1 183 ASN 6 17 21 8 38.1 0.9 .
1 184 GLY 3 10 22 4 18.2 -0.2 .
1 185 PHE 7 14 38 7 18.4 -0.2 .
1 186 LYS 7 26 28 12 42.9 1.2 >sigma
1 187 THR 4 21 22 9 40.9 1.1 >sigma
1 188 LEU 7 23 38 15 39.5 1.0 .
1 189 LEU 7 20 39 9 23.1 0.0 .
1 190 LYS 7 3 28 2 7.1 -0.9 .
1 191 SER 4 0 16 0 0.0 -1.3 >sigma
1 192 SER 4 0 18 0 0.0 -1.3 >sigma
1 193 ASN 6 1 23 1 4.3 -1.0 >sigma
1 194 THR 4 1 13 1 7.7 -0.8 .
1 195 ARG 7 3 14 2 14.3 -0.5 .
1 196 ASN 6 3 9 2 22.2 -0.0 .
2 1 PRO 5 0 3 0 0.0 -1.3 >sigma
2 2 SER 4 0 3 0 0.0 -1.3 >sigma
2 4 SER 4 0 5 0 0.0 -1.3 >sigma
2 5 PRO 5 0 8 0 0.0 -1.3 >sigma
2 6 THR 4 0 6 0 0.0 -1.3 >sigma
2 7 SER 4 0 11 0 0.0 -1.3 >sigma
2 8 PRO 5 0 11 0 0.0 -1.3 >sigma
2 9 SER 4 0 5 0 0.0 -1.3 >sigma
2 11 SER 4 0 4 0 0.0 -1.3 >sigma
2 12 PRO 5 0 19 0 0.0 -1.3 >sigma
2 13 THR 4 0 7 0 0.0 -1.3 >sigma
2 14 SER 4 0 7 0 0.0 -1.3 >sigma
2 15 PRO 5 0 8 0 0.0 -1.3 >sigma
2 16 SER 4 0 4 0 0.0 -1.3 >sigma
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 6:24:23 PM GMT (wattos1)