NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399064 |
1tte   |
6202 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1tte
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 215
_NOE_completeness_stats.Total_atom_count 3384
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1175
_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 29.4
_NOE_completeness_stats.Constraint_unexpanded_count 1469
_NOE_completeness_stats.Constraint_count 1469
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2231
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 463
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1006
_NOE_completeness_stats.Constraint_expected_count 2231
_NOE_completeness_stats.Constraint_matched_count 655
_NOE_completeness_stats.Constraint_unmatched_count 351
_NOE_completeness_stats.Constraint_exp_nonobs_count 1576
_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 363 951 293 30.8 0.3 .
medium-range 357 548 180 32.8 0.7 .
long-range 286 732 182 24.9 -1.0 .
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 27 16 0 0 2 0 1 3 2 2 . 6 59.3 59.3
shell 2.00 2.50 184 99 0 2 4 5 11 26 16 10 . 25 53.8 54.5
shell 2.50 3.00 395 181 0 0 5 7 22 43 33 14 . 57 45.8 48.8
shell 3.00 3.50 616 177 0 0 4 10 26 26 22 12 . 77 28.7 38.7
shell 3.50 4.00 1009 182 0 0 0 6 26 26 21 13 . 90 18.0 29.4
shell 4.00 4.50 1637 178 0 0 0 0 2 16 23 20 . 117 10.9 21.5
shell 4.50 5.00 2346 110 0 0 0 0 0 4 8 8 . 90 4.7 15.2
shell 5.00 5.50 3098 41 0 0 0 0 0 0 4 3 . 34 1.3 10.6
shell 5.50 6.00 3617 14 0 0 0 0 0 0 0 2 . 12 0.4 7.7
shell 6.00 6.50 3894 6 0 0 0 0 0 0 0 0 . 6 0.2 6.0
shell 6.50 7.00 4380 2 0 0 0 0 0 0 0 0 . 2 0.0 4.7
shell 7.00 7.50 4599 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 7.50 8.00 5172 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.00 8.50 5462 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
shell 8.50 9.00 5850 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
sums . . 42286 1006 0 2 15 28 88 144 129 84 . 516 . .
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 4 0 0.0 -1.7 >sigma
1 2 SER 4 0 9 0 0.0 -1.7 >sigma
1 3 ARG 7 0 12 0 0.0 -1.7 >sigma
1 4 ALA 3 8 21 6 28.6 0.0 .
1 5 LYS 7 1 15 0 0.0 -1.7 >sigma
1 6 ARG 7 0 16 0 0.0 -1.7 >sigma
1 7 ILE 6 10 37 9 24.3 -0.2 .
1 8 MET 6 13 29 10 34.5 0.4 .
1 9 LYS 7 4 14 4 28.6 0.0 .
1 10 GLU 5 7 18 6 33.3 0.3 .
1 11 ILE 6 27 54 18 33.3 0.3 .
1 12 GLN 7 9 16 7 43.8 0.9 .
1 13 ALA 3 9 13 8 61.5 2.0 >sigma
1 14 VAL 5 16 37 13 35.1 0.4 .
1 15 LYS 7 10 23 7 30.4 0.1 .
1 16 ASP 4 6 8 5 62.5 2.0 >sigma
1 17 ASP 4 7 9 4 44.4 1.0 .
1 18 PRO 5 5 9 3 33.3 0.3 .
1 19 ALA 3 5 12 2 16.7 -0.7 .
1 20 ALA 3 2 11 1 9.1 -1.1 >sigma
1 21 HIS 6 2 7 0 0.0 -1.7 >sigma
1 22 ILE 6 14 32 7 21.9 -0.4 .
1 23 THR 4 8 11 6 54.5 1.6 >sigma
1 24 LEU 7 20 48 15 31.3 0.2 .
1 25 GLU 5 12 14 4 28.6 0.0 .
1 26 PHE 7 11 22 5 22.7 -0.3 .
1 27 VAL 5 9 18 5 27.8 -0.0 .
1 28 SER 4 3 10 3 30.0 0.1 .
1 29 GLU 5 2 8 2 25.0 -0.2 .
1 30 SER 4 0 9 0 0.0 -1.7 >sigma
1 31 ASP 4 1 8 1 12.5 -0.9 .
1 32 ILE 6 10 30 9 30.0 0.1 .
1 33 HIS 6 7 12 4 33.3 0.3 .
1 34 HIS 6 10 16 6 37.5 0.6 .
1 35 LEU 7 30 56 19 33.9 0.3 .
1 36 LYS 7 19 34 12 35.3 0.4 .
1 37 GLY 3 12 24 9 37.5 0.6 .
1 38 THR 4 13 27 8 29.6 0.1 .
1 39 PHE 7 14 22 10 45.5 1.0 >sigma
1 40 LEU 7 6 18 4 22.2 -0.3 .
1 41 GLY 3 4 10 2 20.0 -0.5 .
1 42 PRO 5 0 7 0 0.0 -1.7 >sigma
1 43 PRO 5 3 11 3 27.3 -0.0 .
1 44 GLY 3 5 7 3 42.9 0.9 .
1 45 THR 4 13 14 8 57.1 1.7 >sigma
1 46 PRO 5 7 18 5 27.8 -0.0 .
1 47 TYR 6 7 16 4 25.0 -0.2 .
1 48 GLU 5 5 8 2 25.0 -0.2 .
1 49 GLY 3 2 9 2 22.2 -0.3 .
1 50 GLY 3 7 7 5 71.4 2.6 >sigma
1 51 LYS 7 8 24 4 16.7 -0.7 .
1 52 PHE 7 8 24 3 12.5 -0.9 .
1 53 VAL 5 13 35 8 22.9 -0.3 .
1 54 VAL 5 26 39 17 43.6 0.9 .
1 55 ASP 4 10 17 4 23.5 -0.3 .
1 56 ILE 6 29 64 20 31.3 0.2 .
1 57 GLU 5 8 22 6 27.3 -0.0 .
1 58 VAL 5 10 49 8 16.3 -0.7 .
1 59 PRO 5 0 14 0 0.0 -1.7 >sigma
1 60 MET 6 0 9 0 0.0 -1.7 >sigma
1 61 GLU 5 1 8 0 0.0 -1.7 >sigma
1 62 TYR 6 2 9 0 0.0 -1.7 >sigma
1 63 PRO 5 0 9 0 0.0 -1.7 >sigma
1 64 PHE 7 5 8 2 25.0 -0.2 .
1 65 LYS 7 6 9 4 44.4 1.0 .
1 66 PRO 5 2 11 2 18.2 -0.6 .
1 67 PRO 5 0 19 0 0.0 -1.7 >sigma
1 68 LYS 7 3 17 2 11.8 -1.0 .
1 69 MET 6 22 48 17 35.4 0.4 .
1 70 GLN 7 7 19 4 21.1 -0.4 .
1 71 PHE 7 6 17 0 0.0 -1.7 >sigma
1 72 ASP 4 9 18 6 33.3 0.3 .
1 73 THR 4 18 25 13 52.0 1.4 >sigma
1 74 LYS 7 7 13 6 46.2 1.1 >sigma
1 75 VAL 5 16 31 14 45.2 1.0 >sigma
1 76 TYR 6 5 9 2 22.2 -0.3 .
1 77 HIS 6 7 32 4 12.5 -0.9 .
1 78 PRO 5 5 35 4 11.4 -1.0 .
1 79 ASN 6 5 27 2 7.4 -1.2 >sigma
1 80 ILE 6 27 56 18 32.1 0.2 .
1 81 SER 4 6 13 3 23.1 -0.3 .
1 82 SER 4 4 14 3 21.4 -0.4 .
1 83 VAL 5 5 14 3 21.4 -0.4 .
1 84 THR 4 3 10 2 20.0 -0.5 .
1 85 GLY 3 5 14 3 21.4 -0.4 .
1 86 ALA 3 6 17 3 17.6 -0.6 .
1 87 ILE 6 19 50 9 18.0 -0.6 .
1 88 CYS 4 5 8 1 12.5 -0.9 .
1 89 LEU 7 7 36 4 11.1 -1.0 >sigma
1 90 ASP 4 2 21 2 9.5 -1.1 >sigma
1 91 ILE 6 10 42 8 19.0 -0.5 .
1 92 LEU 7 11 43 6 14.0 -0.8 .
1 93 ARG 7 6 10 2 20.0 -0.5 .
1 94 ASN 6 2 8 1 12.5 -0.9 .
1 95 ALA 3 8 16 5 31.3 0.2 .
1 96 TRP 10 8 8 3 37.5 0.6 .
1 97 SER 4 9 18 6 33.3 0.3 .
1 98 PRO 5 5 11 2 18.2 -0.6 .
1 99 VAL 5 5 17 2 11.8 -1.0 .
1 100 ILE 6 15 39 11 28.2 0.0 .
1 101 THR 4 9 10 3 30.0 0.1 .
1 102 LEU 7 9 36 6 16.7 -0.7 .
1 103 LYS 7 4 16 2 12.5 -0.9 .
1 104 SER 4 12 17 8 47.1 1.1 >sigma
1 105 ALA 3 13 29 9 31.0 0.2 .
1 106 LEU 7 14 49 10 20.4 -0.5 .
1 107 ILE 6 12 19 8 42.1 0.8 .
1 108 SER 4 8 20 6 30.0 0.1 .
1 109 LEU 7 13 44 8 18.2 -0.6 .
1 110 GLN 7 12 19 7 36.8 0.5 .
1 111 ALA 3 13 13 9 69.2 2.4 >sigma
1 112 LEU 7 11 29 8 27.6 -0.0 .
1 113 LEU 7 17 36 11 30.6 0.1 .
1 114 GLN 7 10 10 5 50.0 1.3 >sigma
1 115 SER 4 3 7 2 28.6 0.0 .
1 116 PRO 5 0 8 0 0.0 -1.7 >sigma
1 117 GLU 5 4 7 1 14.3 -0.8 .
1 118 PRO 5 5 21 2 9.5 -1.1 >sigma
1 119 ASN 6 3 8 1 12.5 -0.9 .
1 120 ASP 4 4 7 2 28.6 0.0 .
1 121 PRO 5 7 25 2 8.0 -1.2 >sigma
1 122 GLN 7 4 9 1 11.1 -1.0 >sigma
1 123 ASP 4 6 17 4 23.5 -0.3 .
1 124 ALA 3 3 12 2 16.7 -0.7 .
1 125 GLU 5 4 14 3 21.4 -0.4 .
1 126 VAL 5 9 33 8 24.2 -0.2 .
1 127 ALA 3 13 30 8 26.7 -0.1 .
1 128 GLN 7 6 15 6 40.0 0.7 .
1 129 HIS 6 5 14 3 21.4 -0.4 .
1 130 TYR 6 5 24 3 12.5 -0.9 .
1 131 LEU 7 6 16 3 18.8 -0.6 .
1 132 ARG 7 6 11 3 27.3 -0.0 .
1 133 ASP 4 4 18 4 22.2 -0.3 .
1 134 ARG 7 2 12 2 16.7 -0.7 .
1 135 GLU 5 8 14 6 42.9 0.9 .
1 136 SER 4 11 21 10 47.6 1.2 >sigma
1 137 PHE 7 5 25 4 16.0 -0.7 .
1 138 ASN 6 10 16 7 43.8 0.9 .
1 139 LYS 7 6 14 5 35.7 0.5 .
1 140 THR 4 9 20 7 35.0 0.4 .
1 141 ALA 3 11 19 5 26.3 -0.1 .
1 142 ALA 3 11 18 6 33.3 0.3 .
1 143 LEU 7 18 25 15 60.0 1.9 >sigma
1 144 TRP 10 8 17 4 23.5 -0.3 .
1 145 THR 4 7 20 4 20.0 -0.5 .
1 146 ARG 7 7 14 5 35.7 0.5 .
1 147 LEU 7 12 18 7 38.9 0.6 .
1 148 TYR 6 8 12 3 25.0 -0.2 .
1 149 ALA 3 6 16 6 37.5 0.6 .
1 150 SER 4 7 8 2 25.0 -0.2 .
1 151 GLU 5 0 9 0 0.0 -1.7 >sigma
1 152 THR 4 0 9 0 0.0 -1.7 >sigma
1 153 SER 4 2 8 2 25.0 -0.2 .
1 154 ASN 6 2 8 2 25.0 -0.2 .
1 155 GLY 3 1 7 0 0.0 -1.7 >sigma
1 156 GLN 7 2 8 1 12.5 -0.9 .
1 157 LYS 7 1 10 1 10.0 -1.1 >sigma
1 158 GLY 3 0 8 0 0.0 -1.7 >sigma
1 159 ASN 6 0 7 0 0.0 -1.7 >sigma
1 160 VAL 5 4 10 3 30.0 0.1 .
1 161 GLU 5 5 9 3 33.3 0.3 .
1 162 GLU 5 2 8 2 25.0 -0.2 .
1 163 SER 4 2 7 1 14.3 -0.8 .
1 164 ASP 4 2 8 1 12.5 -0.9 .
1 165 LEU 7 4 8 3 37.5 0.6 .
1 166 TYR 6 4 11 3 27.3 -0.0 .
1 167 GLY 3 1 10 1 10.0 -1.1 >sigma
1 168 ILE 6 10 24 7 29.2 0.1 .
1 169 ASP 4 10 14 7 50.0 1.3 >sigma
1 170 HIS 6 16 15 11 73.3 2.7 >sigma
1 171 ASP 4 9 13 8 61.5 2.0 >sigma
1 172 LEU 7 19 36 12 33.3 0.3 .
1 173 ILE 6 37 66 27 40.9 0.8 .
1 174 ASP 4 17 19 12 63.2 2.1 >sigma
1 175 GLU 5 15 20 10 50.0 1.3 >sigma
1 176 PHE 7 23 64 15 23.4 -0.3 .
1 177 GLU 5 22 34 16 47.1 1.1 >sigma
1 178 SER 4 9 11 6 54.5 1.6 >sigma
1 179 GLN 7 10 14 6 42.9 0.9 .
1 180 GLY 3 9 7 4 57.1 1.7 >sigma
1 181 PHE 7 10 45 6 13.3 -0.9 .
1 182 GLU 5 16 23 10 43.5 0.9 .
1 183 LYS 7 18 33 12 36.4 0.5 .
1 184 ASP 4 13 16 10 62.5 2.0 >sigma
1 185 LYS 7 18 45 11 24.4 -0.2 .
1 186 ILE 6 43 84 29 34.5 0.4 .
1 187 VAL 5 18 37 15 40.5 0.7 .
1 188 GLU 5 19 16 12 75.0 2.8 >sigma
1 189 VAL 5 42 63 29 46.0 1.1 >sigma
1 190 LEU 7 18 50 14 28.0 -0.0 .
1 191 ARG 7 8 17 4 23.5 -0.3 .
1 192 ARG 7 11 31 8 25.8 -0.1 .
1 193 LEU 7 15 38 8 21.1 -0.4 .
1 194 GLY 3 6 10 2 20.0 -0.5 .
1 195 VAL 5 12 26 8 30.8 0.2 .
1 196 LYS 7 7 15 6 40.0 0.7 .
1 197 SER 4 9 8 7 87.5 3.5 >sigma
1 198 LEU 7 14 23 8 34.8 0.4 .
1 199 ASP 4 9 16 6 37.5 0.6 .
1 200 PRO 5 7 9 5 55.6 1.6 >sigma
1 201 ASN 6 3 10 3 30.0 0.1 .
1 202 ASP 4 6 12 2 16.7 -0.7 .
1 203 ASN 6 4 11 3 27.3 -0.0 .
1 204 ASN 6 2 8 2 25.0 -0.2 .
1 205 THR 4 19 26 9 34.6 0.4 .
1 206 ALA 3 16 31 14 45.2 1.0 >sigma
1 207 ASN 6 15 16 9 56.3 1.7 >sigma
1 208 ARG 7 14 19 9 47.4 1.1 >sigma
1 209 ILE 6 40 68 27 39.7 0.7 .
1 210 ILE 6 29 52 19 36.5 0.5 .
1 211 GLU 5 16 18 9 50.0 1.3 >sigma
1 212 GLU 5 21 29 14 48.3 1.2 >sigma
1 213 LEU 7 53 82 36 43.9 0.9 .
1 214 LEU 7 14 28 6 21.4 -0.4 .
1 215 LYS 7 8 7 3 42.9 0.9 .
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 1, 2024 10:24:58 PM GMT (wattos1)