NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629436 |
6emr   |
34182 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6emr
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 40
_NOE_completeness_stats.Residue_count 206
_NOE_completeness_stats.Total_atom_count 3278
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1163
_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 48.4
_NOE_completeness_stats.Constraint_unexpanded_count 2791
_NOE_completeness_stats.Constraint_count 2791
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2426
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 17
_NOE_completeness_stats.Constraint_intraresidue_count 779
_NOE_completeness_stats.Constraint_surplus_count 191
_NOE_completeness_stats.Constraint_observed_count 1804
_NOE_completeness_stats.Constraint_expected_count 2270
_NOE_completeness_stats.Constraint_matched_count 1098
_NOE_completeness_stats.Constraint_unmatched_count 706
_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 769 927 515 55.6 1.0 >sigma
medium-range 510 603 255 42.3 -0.6 .
long-range 525 740 328 44.3 -0.4 .
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 0 1 1 0 0 0 0 . 0 50.0 50.0
shell 2.00 2.50 196 148 1 25 59 40 17 4 2 0 . 0 75.5 75.0
shell 2.50 3.00 468 321 0 16 81 115 75 31 2 1 . 0 68.6 70.5
shell 3.00 3.50 535 264 0 2 23 78 95 50 14 2 . 0 49.3 61.1
shell 3.50 4.00 1067 363 0 1 7 57 144 112 33 9 . 0 34.0 48.4
shell 4.00 4.50 1482 344 0 0 1 11 90 159 64 19 . 0 23.2 38.4
shell 4.50 5.00 2055 223 0 0 0 2 15 90 83 33 . 0 10.9 28.7
shell 5.00 5.50 2810 104 0 0 0 0 3 12 51 38 . 0 3.7 20.5
shell 5.50 6.00 3210 28 0 0 0 0 0 3 13 12 . 0 0.9 15.2
shell 6.00 6.50 3429 6 0 0 0 0 0 0 6 0 . 0 0.2 11.8
shell 6.50 7.00 3778 1 0 0 0 0 0 0 1 0 . 0 0.0 9.5
shell 7.00 7.50 3966 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8
shell 7.50 8.00 4396 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 8.00 8.50 4531 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.50 9.00 4656 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
sums . . 36583 1804 1 44 172 304 439 461 269 114 . 0 . .
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 ASN 6 0 7 0 0.0 -2.2 >sigma
1 3 ALA 3 4 7 3 42.9 -0.3 .
1 4 ALA 3 5 5 4 80.0 1.3 >sigma
1 5 SER 4 9 7 6 85.7 1.6 >sigma
1 6 TRP 10 10 11 7 63.6 0.6 .
1 7 GLU 5 15 14 10 71.4 0.9 .
1 8 THR 4 10 9 6 66.7 0.7 .
1 9 SER 4 1 10 0 0.0 -2.2 >sigma
1 10 MET 6 26 43 22 51.2 0.1 .
1 11 ASP 4 8 15 7 46.7 -0.1 .
1 12 SER 4 7 14 4 28.6 -0.9 .
1 13 ARG 7 21 33 13 39.4 -0.5 .
1 14 LEU 7 59 54 34 63.0 0.6 .
1 15 GLN 7 16 20 7 35.0 -0.7 .
1 16 ARG 7 19 20 9 45.0 -0.2 .
1 17 ILE 6 48 56 29 51.8 0.1 .
1 18 HIS 6 22 35 12 34.3 -0.7 .
1 19 ALA 3 22 21 11 52.4 0.1 .
1 20 GLU 5 16 25 12 48.0 -0.1 .
1 21 ILE 6 48 56 29 51.8 0.1 .
1 22 LYS 7 28 48 18 37.5 -0.5 .
1 23 ASN 6 20 28 15 53.6 0.2 .
1 24 SER 4 5 26 5 19.2 -1.3 >sigma
1 25 LEU 7 54 54 29 53.7 0.2 .
1 26 LYS 7 35 51 17 33.3 -0.7 .
1 27 ILE 6 40 33 19 57.6 0.3 .
1 28 ASP 4 3 25 1 4.0 -2.0 >sigma
1 29 ASN 6 11 12 2 16.7 -1.5 >sigma
1 30 LEU 7 39 36 20 55.6 0.3 .
1 31 ASP 4 10 20 5 25.0 -1.1 >sigma
1 32 VAL 5 33 32 20 62.5 0.6 .
1 33 ASN 6 19 18 12 66.7 0.7 .
1 34 ARG 7 12 26 6 23.1 -1.2 >sigma
1 35 CYS 4 22 32 13 40.6 -0.4 .
1 36 ILE 6 37 50 19 38.0 -0.5 .
1 37 GLU 5 12 18 8 44.4 -0.2 .
1 38 ALA 3 32 28 17 60.7 0.5 .
1 39 LEU 7 38 63 26 41.3 -0.4 .
1 40 ASP 4 17 15 10 66.7 0.7 .
1 41 GLU 5 18 25 12 48.0 -0.1 .
1 42 LEU 7 56 68 33 48.5 -0.1 .
1 43 ALA 3 35 25 17 68.0 0.8 .
1 44 SER 4 9 10 3 30.0 -0.9 .
1 45 LEU 7 41 53 23 43.4 -0.3 .
1 46 GLN 7 12 11 5 45.5 -0.2 .
1 47 VAL 5 55 50 31 62.0 0.5 .
1 48 THR 4 33 21 18 85.7 1.6 >sigma
1 49 MET 6 31 37 19 51.4 0.1 .
1 50 GLN 7 21 16 12 75.0 1.1 >sigma
1 51 GLN 7 25 35 17 48.6 -0.1 .
1 52 ALA 3 37 32 20 62.5 0.6 .
1 53 GLN 7 35 26 21 80.8 1.4 >sigma
1 54 LYS 7 15 15 7 46.7 -0.1 .
1 55 HIS 6 21 25 11 44.0 -0.3 .
1 56 THR 4 37 28 18 64.3 0.6 .
1 57 GLU 5 8 15 7 46.7 -0.1 .
1 58 MET 6 41 53 23 43.4 -0.3 .
1 59 ILE 6 68 68 40 58.8 0.4 .
1 60 THR 4 26 30 17 56.7 0.3 .
1 61 THR 4 36 40 24 60.0 0.4 .
1 62 LEU 7 26 68 18 26.5 -1.0 >sigma
1 63 LYS 7 17 41 14 34.1 -0.7 .
1 64 LYS 7 33 42 23 54.8 0.2 .
1 65 ILE 6 51 64 31 48.4 -0.1 .
1 66 ARG 7 11 31 7 22.6 -1.2 >sigma
1 67 ARG 7 9 17 6 35.3 -0.6 .
1 68 PHE 7 55 75 41 54.7 0.2 .
1 69 LYS 7 19 18 8 44.4 -0.2 .
1 70 VAL 5 44 32 24 75.0 1.1 >sigma
1 71 SER 4 22 25 15 60.0 0.4 .
1 72 GLN 7 12 14 9 64.3 0.6 .
1 73 VAL 5 33 35 17 48.6 -0.1 .
1 74 ILE 6 60 68 38 55.9 0.3 .
1 75 MET 6 26 35 17 48.6 -0.1 .
1 76 GLU 5 12 18 9 50.0 0.0 .
1 77 LYS 7 20 47 13 27.7 -1.0 .
1 78 SER 4 19 36 16 44.4 -0.2 .
1 79 THR 4 15 28 13 46.4 -0.1 .
1 80 MET 6 19 31 15 48.4 -0.1 .
1 81 LEU 7 50 65 30 46.2 -0.2 .
1 82 TYR 6 27 59 21 35.6 -0.6 .
1 83 ASN 6 20 23 13 56.5 0.3 .
1 84 LYS 7 32 39 19 48.7 -0.0 .
1 85 PHE 7 73 66 39 59.1 0.4 .
1 86 LYS 7 24 52 17 32.7 -0.8 .
1 87 ASN 6 19 15 7 46.7 -0.1 .
1 88 MET 6 31 40 19 47.5 -0.1 .
1 89 PHE 7 61 62 38 61.3 0.5 .
1 90 LEU 7 32 40 15 37.5 -0.5 .
1 91 VAL 5 20 21 9 42.9 -0.3 .
1 92 GLY 3 9 10 6 60.0 0.4 .
1 93 GLU 5 9 9 8 88.9 1.7 >sigma
1 94 GLY 3 10 8 7 87.5 1.7 >sigma
1 95 ASP 4 2 7 2 28.6 -0.9 .
1 96 SER 4 6 7 3 42.9 -0.3 .
1 97 VAL 5 12 13 6 46.2 -0.2 .
1 98 ILE 6 11 10 6 60.0 0.4 .
1 99 THR 4 12 13 7 53.8 0.2 .
1 100 GLN 7 12 12 7 58.3 0.4 .
1 101 VAL 5 10 7 5 71.4 0.9 .
1 102 LEU 7 15 9 7 77.8 1.2 >sigma
1 103 ASN 6 14 7 6 85.7 1.6 >sigma
1 104 LYS 7 4 9 3 33.3 -0.7 .
1 105 GLU 5 1 9 1 11.1 -1.7 >sigma
1 106 LEU 7 6 8 5 62.5 0.6 .
1 107 SER 4 8 8 7 87.5 1.7 >sigma
1 108 ASP 4 6 6 5 83.3 1.5 >sigma
1 109 LYS 7 5 5 3 60.0 0.4 .
1 110 LYS 7 4 8 2 25.0 -1.1 >sigma
1 111 ASN 6 5 8 4 50.0 0.0 .
1 112 GLU 5 4 8 4 50.0 0.0 .
1 113 GLU 5 4 8 3 37.5 -0.5 .
1 114 LYS 7 7 5 4 80.0 1.3 >sigma
1 115 ASP 4 10 7 5 71.4 0.9 .
1 116 LEU 7 10 5 4 80.0 1.3 >sigma
1 117 PHE 7 11 8 6 75.0 1.1 >sigma
1 118 GLY 3 4 7 4 57.1 0.3 .
1 119 SER 4 5 7 5 71.4 0.9 .
1 120 ASP 4 7 6 6 100.0 2.2 >sigma
1 121 SER 4 6 6 5 83.3 1.5 >sigma
1 122 GLU 5 8 8 7 87.5 1.7 >sigma
1 123 SER 4 9 8 7 87.5 1.7 >sigma
1 124 GLY 3 6 6 4 66.7 0.7 .
1 125 ASN 6 11 13 6 46.2 -0.2 .
1 126 GLU 5 11 13 5 38.5 -0.5 .
1 127 GLU 5 11 20 5 25.0 -1.1 >sigma
1 128 GLU 5 12 24 9 37.5 -0.5 .
1 129 ASN 6 19 15 9 60.0 0.4 .
1 130 LEU 7 41 34 17 50.0 0.0 .
1 131 ILE 6 58 48 33 68.8 0.8 .
1 132 ALA 3 31 21 14 66.7 0.7 .
1 133 ASP 4 19 18 12 66.7 0.7 .
1 134 ILE 6 61 64 35 54.7 0.2 .
1 135 PHE 7 49 71 28 39.4 -0.5 .
1 136 GLY 3 6 14 3 21.4 -1.2 >sigma
1 137 GLU 5 1 17 1 5.9 -1.9 >sigma
1 138 SER 4 4 8 3 37.5 -0.5 .
1 139 GLY 3 12 10 7 70.0 0.9 .
1 140 ASP 4 10 11 6 54.5 0.2 .
1 141 GLU 5 8 10 6 60.0 0.4 .
1 142 GLU 5 8 11 4 36.4 -0.6 .
1 143 GLU 5 2 12 1 8.3 -1.8 >sigma
1 144 GLU 5 6 6 4 66.7 0.7 .
1 145 GLU 5 10 13 6 46.2 -0.2 .
1 146 PHE 7 25 38 14 36.8 -0.6 .
1 147 THR 4 8 11 4 36.4 -0.6 .
1 148 GLY 3 6 20 3 15.0 -1.5 >sigma
1 149 PHE 7 53 60 31 51.7 0.1 .
1 150 ASN 6 22 20 10 50.0 0.0 .
1 151 GLN 7 16 28 12 42.9 -0.3 .
1 152 GLU 5 14 15 6 40.0 -0.4 .
1 153 ASP 4 21 23 13 56.5 0.3 .
1 154 LEU 7 54 55 36 65.5 0.7 .
1 155 GLU 5 10 12 7 58.3 0.4 .
1 156 GLU 5 5 7 5 71.4 0.9 .
1 157 GLU 5 7 9 7 77.8 1.2 >sigma
1 158 LYS 7 9 9 8 88.9 1.7 >sigma
1 159 GLY 3 8 6 6 100.0 2.2 >sigma
1 160 GLU 5 6 6 5 83.3 1.5 >sigma
1 161 THR 4 7 8 7 87.5 1.7 >sigma
1 162 GLN 7 9 8 8 100.0 2.2 >sigma
1 163 VAL 5 10 8 6 75.0 1.1 >sigma
1 164 LYS 7 8 9 6 66.7 0.7 .
1 165 GLU 5 11 10 8 80.0 1.3 >sigma
1 166 ALA 3 9 8 6 75.0 1.1 >sigma
1 167 GLU 5 4 7 4 57.1 0.3 .
1 168 ASP 4 7 7 5 71.4 0.9 .
1 169 SER 4 6 7 4 57.1 0.3 .
1 170 ASP 4 5 10 4 40.0 -0.4 .
1 171 SER 4 6 13 6 46.2 -0.2 .
1 172 ASP 4 6 13 6 46.2 -0.2 .
1 173 ASP 4 5 18 4 22.2 -1.2 >sigma
1 174 ASN 6 6 14 5 35.7 -0.6 .
1 175 ILE 6 9 15 8 53.3 0.2 .
1 176 LYS 7 7 18 6 33.3 -0.7 .
1 177 ARG 7 5 9 4 44.4 -0.2 .
1 178 GLY 3 5 7 4 57.1 0.3 .
1 179 LYS 7 3 7 3 42.9 -0.3 .
1 180 HIS 6 1 7 1 14.3 -1.6 >sigma
1 181 MET 6 0 8 0 0.0 -2.2 >sigma
1 182 ASP 4 4 9 3 33.3 -0.7 .
1 183 PHE 7 10 8 7 87.5 1.7 >sigma
1 184 LEU 7 17 16 11 68.8 0.8 .
1 185 SER 4 11 9 6 66.7 0.7 .
1 186 ASP 4 8 10 5 50.0 0.0 .
1 187 PHE 7 18 20 11 55.0 0.2 .
1 188 GLU 5 26 26 16 61.5 0.5 .
1 189 MET 6 14 18 10 55.6 0.3 .
1 190 MET 6 15 22 11 50.0 0.0 .
1 191 LEU 7 23 20 13 65.0 0.7 .
1 192 GLN 7 12 17 6 35.3 -0.6 .
1 193 ARG 7 7 16 3 18.8 -1.4 >sigma
1 194 LYS 7 5 19 4 21.1 -1.3 >sigma
1 195 LYS 7 3 17 3 17.6 -1.4 >sigma
1 196 SER 4 1 13 1 7.7 -1.9 >sigma
1 197 MET 6 0 12 0 0.0 -2.2 >sigma
1 198 SER 4 0 11 0 0.0 -2.2 >sigma
1 199 GLY 3 0 7 0 0.0 -2.2 >sigma
1 200 LYS 7 2 7 1 14.3 -1.6 >sigma
1 201 ARG 7 2 8 1 12.5 -1.6 >sigma
1 202 ARG 7 0 9 0 0.0 -2.2 >sigma
1 203 ARG 7 0 10 0 0.0 -2.2 >sigma
1 204 ASN 6 0 9 0 0.0 -2.2 >sigma
1 205 ARG 7 5 8 4 50.0 0.0 .
1 206 ASP 4 5 4 4 100.0 2.2 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 12:44:54 AM GMT (wattos1)