NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572664 |
2mju   |
19737 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mju
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 207
_NOE_completeness_stats.Total_atom_count 3232
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1150
_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 42.8
_NOE_completeness_stats.Constraint_unexpanded_count 3659
_NOE_completeness_stats.Constraint_count 3659
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3411
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 110
_NOE_completeness_stats.Constraint_intraresidue_count 599
_NOE_completeness_stats.Constraint_surplus_count 102
_NOE_completeness_stats.Constraint_observed_count 2848
_NOE_completeness_stats.Constraint_expected_count 3332
_NOE_completeness_stats.Constraint_matched_count 1425
_NOE_completeness_stats.Constraint_unmatched_count 1423
_NOE_completeness_stats.Constraint_exp_nonobs_count 1907
_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 905 973 470 48.3 0.8 .
medium-range 627 659 292 44.3 0.1 .
long-range 1316 1700 663 39.0 -0.9 .
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 84 63 2 9 22 16 12 2 0 0 . 0 75.0 75.0
shell 2.00 2.50 411 236 2 25 79 72 41 16 1 0 . 0 57.4 60.4
shell 2.50 3.00 566 311 0 15 103 98 61 28 5 1 . 0 54.9 57.5
shell 3.00 3.50 895 360 0 5 62 120 101 59 11 2 . 0 40.2 49.6
shell 3.50 4.00 1376 455 0 0 10 132 183 102 23 5 . 0 33.1 42.8
shell 4.00 4.50 2186 606 0 0 1 23 250 254 57 21 . 0 27.7 36.8
shell 4.50 5.00 2930 473 0 0 0 1 31 249 154 37 . 1 16.1 29.6
shell 5.00 5.50 3359 248 0 0 0 0 1 33 136 76 . 2 7.4 23.3
shell 5.50 6.00 4001 90 0 0 0 0 0 5 29 41 . 15 2.2 18.0
shell 6.00 6.50 4438 6 0 0 0 0 0 0 0 1 . 5 0.1 14.1
shell 6.50 7.00 5104 0 0 0 0 0 0 0 0 0 . 0 0.0 11.2
shell 7.00 7.50 5591 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 7.50 8.00 6118 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 8.00 8.50 6717 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.50 9.00 7096 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 50872 2848 4 54 277 462 680 748 416 184 . 23 . .
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 -1.7 >sigma
1 2 ARG 7 0 6 0 0.0 -1.7 >sigma
1 3 VAL 5 0 9 0 0.0 -1.7 >sigma
1 4 GLY 3 0 8 0 0.0 -1.7 >sigma
1 5 MET 6 0 9 0 0.0 -1.7 >sigma
1 6 PRO 5 0 9 0 0.0 -1.7 >sigma
1 7 GLY 3 0 11 0 0.0 -1.7 >sigma
1 8 VAL 5 15 26 7 26.9 -0.6 .
1 9 SER 4 8 16 4 25.0 -0.6 .
1 10 ALA 3 17 27 8 29.6 -0.4 .
1 11 GLY 3 8 10 4 40.0 0.0 .
1 12 GLY 3 7 14 6 42.9 0.1 .
1 13 ASN 6 39 29 17 58.6 0.8 .
1 14 THR 4 41 28 18 64.3 1.1 >sigma
1 15 VAL 5 47 57 25 43.9 0.2 .
1 16 LEU 7 61 69 34 49.3 0.4 .
1 17 LEU 7 40 40 21 52.5 0.6 .
1 18 VAL 5 38 60 25 41.7 0.1 .
1 19 SER 4 32 26 16 61.5 1.0 .
1 20 ASN 6 46 36 19 52.8 0.6 .
1 21 LEU 7 39 66 20 30.3 -0.4 .
1 22 ASN 6 56 46 28 60.9 0.9 .
1 23 GLU 5 12 15 6 40.0 0.0 .
1 24 GLU 5 14 16 7 43.8 0.2 .
1 25 MET 6 43 47 21 44.7 0.2 .
1 26 VAL 5 42 62 24 38.7 -0.0 .
1 27 THR 4 22 28 12 42.9 0.1 .
1 28 PRO 5 18 27 11 40.7 0.1 .
1 29 GLN 7 35 43 16 37.2 -0.1 .
1 30 SER 4 26 24 12 50.0 0.5 .
1 31 LEU 7 47 69 28 40.6 0.0 .
1 32 PHE 7 23 61 15 24.6 -0.7 .
1 33 THR 4 33 34 12 35.3 -0.2 .
1 34 LEU 7 32 67 17 25.4 -0.6 .
1 35 PHE 7 66 77 29 37.7 -0.1 .
1 36 GLY 3 16 17 7 41.2 0.1 .
1 37 VAL 5 36 38 21 55.3 0.7 .
1 38 TYR 6 62 54 31 57.4 0.8 .
1 39 GLY 3 14 20 8 40.0 0.0 .
1 40 ASP 4 8 16 4 25.0 -0.6 .
1 41 VAL 5 0 39 0 0.0 -1.7 >sigma
1 42 GLN 7 35 35 16 45.7 0.3 .
1 43 ARG 7 23 40 12 30.0 -0.4 .
1 44 VAL 5 34 58 18 31.0 -0.4 .
1 45 LYS 7 14 59 8 13.6 -1.1 >sigma
1 46 ILE 6 18 44 6 13.6 -1.1 >sigma
1 47 LEU 7 6 25 3 12.0 -1.2 >sigma
1 48 TYR 6 0 14 0 0.0 -1.7 >sigma
1 49 ASN 6 0 9 0 0.0 -1.7 >sigma
1 50 LYS 7 0 8 0 0.0 -1.7 >sigma
1 51 LYS 7 0 11 0 0.0 -1.7 >sigma
1 52 ASP 4 9 15 3 20.0 -0.9 .
1 53 SER 4 14 16 8 50.0 0.5 .
1 54 ALA 3 25 33 14 42.4 0.1 .
1 55 LEU 7 28 53 14 26.4 -0.6 .
1 56 ILE 6 56 69 32 46.4 0.3 .
1 57 GLN 7 57 55 27 49.1 0.4 .
1 58 MET 6 61 63 23 36.5 -0.1 .
1 59 ALA 3 28 27 16 59.3 0.9 .
1 60 ASP 4 38 39 17 43.6 0.2 .
1 61 GLY 3 21 26 10 38.5 -0.0 .
1 62 ASN 6 22 21 9 42.9 0.1 .
1 63 GLN 7 46 57 23 40.4 0.0 .
1 64 SER 4 35 39 22 56.4 0.7 .
1 65 GLN 7 45 43 23 53.5 0.6 .
1 66 LEU 7 51 46 28 60.9 0.9 .
1 67 ALA 3 36 39 19 48.7 0.4 .
1 68 MET 6 29 47 13 27.7 -0.5 .
1 69 ASN 6 24 24 10 41.7 0.1 .
1 70 HIS 6 25 26 13 50.0 0.5 .
1 71 LEU 7 57 63 27 42.9 0.1 .
1 72 ASN 6 41 26 20 76.9 1.6 >sigma
1 73 GLY 3 28 19 13 68.4 1.3 >sigma
1 74 GLN 7 31 41 17 41.5 0.1 .
1 75 LYS 7 23 27 13 48.1 0.4 .
1 76 MET 6 21 34 13 38.2 -0.1 .
1 77 TYR 6 29 46 19 41.3 0.1 .
1 78 GLY 3 17 16 9 56.3 0.7 .
1 79 LYS 7 56 82 36 43.9 0.2 .
1 80 ILE 6 36 40 22 55.0 0.7 .
1 81 ILE 6 37 67 19 28.4 -0.5 .
1 82 ARG 7 44 34 21 61.8 1.0 .
1 83 VAL 5 60 58 32 55.2 0.7 .
1 84 THR 4 15 21 7 33.3 -0.3 .
1 85 LEU 7 39 41 17 41.5 0.1 .
1 86 SER 4 28 30 17 56.7 0.7 .
1 87 LYS 7 0 8 0 0.0 -1.7 >sigma
1 88 HIS 6 0 7 0 0.0 -1.7 >sigma
1 89 GLN 7 0 9 0 0.0 -1.7 >sigma
1 90 THR 4 21 20 9 45.0 0.2 .
1 91 VAL 5 25 41 16 39.0 -0.0 .
1 92 GLN 7 33 28 22 78.6 1.7 >sigma
1 93 LEU 7 36 53 21 39.6 0.0 .
1 94 PRO 5 14 16 9 56.3 0.7 .
1 95 ARG 7 27 40 15 37.5 -0.1 .
1 96 GLU 5 13 13 6 46.2 0.3 .
1 97 GLY 3 18 21 12 57.1 0.8 .
1 98 LEU 7 33 32 15 46.9 0.3 .
1 99 ASP 4 34 36 18 50.0 0.5 .
1 100 ASP 4 22 17 8 47.1 0.3 .
1 101 GLN 7 23 22 11 50.0 0.5 .
1 102 GLY 3 16 18 10 55.6 0.7 .
1 103 LEU 7 28 34 17 50.0 0.5 .
1 104 THR 4 33 38 19 50.0 0.5 .
1 105 LYS 7 20 57 14 24.6 -0.7 .
1 106 ASP 4 23 24 12 50.0 0.5 .
1 107 PHE 7 35 49 16 32.7 -0.3 .
1 108 GLY 3 7 13 3 23.1 -0.7 .
1 109 ASN 6 3 8 2 25.0 -0.6 .
1 110 SER 4 14 14 7 50.0 0.5 .
1 111 PRO 5 1 12 1 8.3 -1.4 >sigma
1 112 LEU 7 38 49 18 36.7 -0.1 .
1 113 HIS 6 22 13 6 46.2 0.3 .
1 114 ARG 7 0 5 0 0.0 -1.7 >sigma
1 115 PHE 7 1 8 1 12.5 -1.2 >sigma
1 116 LYS 7 0 8 0 0.0 -1.7 >sigma
1 117 LYS 7 0 10 0 0.0 -1.7 >sigma
1 118 PRO 5 0 9 0 0.0 -1.7 >sigma
1 119 GLY 3 0 6 0 0.0 -1.7 >sigma
1 120 SER 4 0 8 0 0.0 -1.7 >sigma
1 121 LYS 7 0 6 0 0.0 -1.7 >sigma
1 122 ASN 6 0 7 0 0.0 -1.7 >sigma
1 123 PHE 7 0 9 0 0.0 -1.7 >sigma
1 124 GLN 7 0 9 0 0.0 -1.7 >sigma
1 125 ASN 6 11 14 3 21.4 -0.8 .
1 126 ILE 6 26 46 15 32.6 -0.3 .
1 127 PHE 7 17 19 9 47.4 0.3 .
1 128 PRO 5 0 11 0 0.0 -1.7 >sigma
1 129 PRO 5 3 23 3 13.0 -1.2 >sigma
1 130 SER 4 28 24 16 66.7 1.2 >sigma
1 131 ALA 3 36 24 21 87.5 2.1 >sigma
1 132 THR 4 48 42 30 71.4 1.4 >sigma
1 133 LEU 7 56 78 29 37.2 -0.1 .
1 134 HIS 6 41 30 18 60.0 0.9 .
1 135 LEU 7 46 68 27 39.7 0.0 .
1 136 SER 4 39 36 23 63.9 1.1 >sigma
1 137 ASN 6 39 45 19 42.2 0.1 .
1 138 ILE 6 6 43 2 4.7 -1.5 >sigma
1 139 PRO 5 0 46 0 0.0 -1.7 >sigma
1 140 PRO 5 11 13 2 15.4 -1.1 >sigma
1 141 SER 4 12 18 3 16.7 -1.0 >sigma
1 142 VAL 5 42 38 16 42.1 0.1 .
1 143 ALA 3 31 20 13 65.0 1.1 >sigma
1 144 GLU 5 22 19 8 42.1 0.1 .
1 145 GLU 5 25 19 11 57.9 0.8 .
1 146 ASP 4 41 30 19 63.3 1.0 >sigma
1 147 LEU 7 34 52 16 30.8 -0.4 .
1 148 ARG 7 29 26 10 38.5 -0.0 .
1 149 THR 4 35 23 17 73.9 1.5 >sigma
1 150 LEU 7 72 59 35 59.3 0.9 .
1 151 PHE 7 53 54 26 48.1 0.4 .
1 152 ALA 3 32 15 12 80.0 1.8 >sigma
1 153 ASN 6 40 18 16 88.9 2.2 >sigma
1 154 THR 4 61 33 23 69.7 1.3 >sigma
1 155 GLY 3 20 11 7 63.6 1.1 >sigma
1 156 GLY 3 33 20 17 85.0 2.0 >sigma
1 157 THR 4 14 14 8 57.1 0.8 .
1 158 VAL 5 41 38 22 57.9 0.8 .
1 159 LYS 7 60 104 33 31.7 -0.3 .
1 160 ALA 3 40 19 17 89.5 2.2 >sigma
1 161 PHE 7 46 51 14 27.5 -0.5 .
1 162 LYS 7 36 22 16 72.7 1.4 >sigma
1 163 PHE 7 21 32 10 31.3 -0.4 .
1 164 PHE 7 0 20 0 0.0 -1.7 >sigma
1 165 GLN 7 0 9 0 0.0 -1.7 >sigma
1 166 ASP 4 0 6 0 0.0 -1.7 >sigma
1 167 HIS 6 0 13 0 0.0 -1.7 >sigma
1 168 LYS 7 22 37 11 29.7 -0.4 .
1 169 MET 6 28 41 13 31.7 -0.3 .
1 170 ALA 3 23 37 13 35.1 -0.2 .
1 171 LEU 7 64 63 31 49.2 0.4 .
1 172 LEU 7 65 75 25 33.3 -0.3 .
1 173 GLN 7 72 47 35 74.5 1.5 >sigma
1 174 MET 6 88 71 45 63.4 1.0 >sigma
1 175 ALA 3 35 26 19 73.1 1.5 >sigma
1 176 THR 4 39 27 19 70.4 1.3 >sigma
1 177 VAL 5 50 38 25 65.8 1.1 >sigma
1 178 GLU 5 24 26 16 61.5 1.0 .
1 179 GLU 5 32 30 16 53.3 0.6 .
1 180 ALA 3 45 45 29 64.4 1.1 >sigma
1 181 ILE 6 46 72 29 40.3 0.0 .
1 182 GLN 7 39 43 21 48.8 0.4 .
1 183 ALA 3 46 39 22 56.4 0.7 .
1 184 LEU 7 67 75 25 33.3 -0.3 .
1 185 ILE 6 62 61 27 44.3 0.2 .
1 186 ASP 4 38 29 17 58.6 0.8 .
1 187 LEU 7 86 59 37 62.7 1.0 >sigma
1 188 HIS 6 41 37 18 48.6 0.4 .
1 189 ASN 6 34 35 21 60.0 0.9 .
1 190 TYR 6 53 40 26 65.0 1.1 >sigma
1 191 ASN 6 39 42 18 42.9 0.1 .
1 192 LEU 7 33 26 16 61.5 1.0 .
1 193 GLY 3 21 20 7 35.0 -0.2 .
1 194 GLU 5 10 11 2 18.2 -0.9 .
1 195 ASN 6 24 27 13 48.1 0.4 .
1 196 HIS 6 20 13 6 46.2 0.3 .
1 197 HIS 6 18 27 10 37.0 -0.1 .
1 198 LEU 7 3 21 3 14.3 -1.1 >sigma
1 199 ARG 7 29 30 14 46.7 0.3 .
1 200 VAL 5 35 57 17 29.8 -0.4 .
1 201 SER 4 21 20 11 55.0 0.7 .
1 202 PHE 7 46 52 26 50.0 0.5 .
1 203 SER 4 21 21 14 66.7 1.2 >sigma
1 204 LYS 7 11 7 6 85.7 2.0 >sigma
1 205 SER 4 11 11 7 63.6 1.1 >sigma
1 206 THR 4 18 14 9 64.3 1.1 >sigma
1 207 ILE 6 65 46 35 76.1 1.6 >sigma
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 10:27:29 PM GMT (wattos1)