NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569201 |
4bs2   |
19290 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_4bs2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 186
_NOE_completeness_stats.Total_atom_count 3012
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1022
_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 55.0
_NOE_completeness_stats.Constraint_unexpanded_count 4062
_NOE_completeness_stats.Constraint_count 4062
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2589
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 114
_NOE_completeness_stats.Constraint_intraresidue_count 709
_NOE_completeness_stats.Constraint_surplus_count 260
_NOE_completeness_stats.Constraint_observed_count 2979
_NOE_completeness_stats.Constraint_expected_count 2386
_NOE_completeness_stats.Constraint_matched_count 1313
_NOE_completeness_stats.Constraint_unmatched_count 1666
_NOE_completeness_stats.Constraint_exp_nonobs_count 1073
_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 1044 753 481 63.9 1.3 >sigma
medium-range 620 470 258 54.9 0.0 .
long-range 1102 1014 499 49.2 -0.7 .
intermolecular 213 149 75 50.3 -0.6 .
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 30 23 0 0 2 9 5 2 2 1 . 2 76.7 76.7
shell 2.00 2.50 303 221 0 0 25 60 42 29 22 15 . 28 72.9 73.3
shell 2.50 3.00 454 305 0 0 21 67 56 51 32 21 . 57 67.2 69.8
shell 3.00 3.50 625 331 0 0 0 28 62 69 63 34 . 75 53.0 62.3
shell 3.50 4.00 974 433 0 0 0 0 55 117 74 61 . 126 44.5 55.0
shell 4.00 4.50 1616 581 0 0 0 0 2 93 169 117 . 200 36.0 47.3
shell 4.50 5.00 2195 504 0 0 0 0 0 5 110 143 . 246 23.0 38.7
shell 5.00 5.50 2515 330 0 0 0 0 0 0 2 75 . 253 13.1 31.3
shell 5.50 6.00 2894 168 0 0 0 0 0 0 0 1 . 167 5.8 25.0
shell 6.00 6.50 3372 69 0 0 0 0 0 0 0 0 . 69 2.0 19.8
shell 6.50 7.00 3719 14 0 0 0 0 0 0 0 0 . 14 0.4 15.9
shell 7.00 7.50 4089 0 0 0 0 0 0 0 0 0 . 0 0.0 13.1
shell 7.50 8.00 4457 0 0 0 0 0 0 0 0 0 . 0 0.0 10.9
shell 8.00 8.50 5012 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 8.50 9.00 5299 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
sums . . 37554 2979 0 0 48 164 222 366 474 468 . 1,237 . .
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 -2.9 >sigma
1 2 SER 4 0 6 0 0.0 -2.9 >sigma
1 3 HIS 6 4 9 3 33.3 -1.1 >sigma
1 4 MET 6 12 13 7 53.8 -0.1 .
1 5 ALA 3 14 15 7 46.7 -0.4 .
1 6 SER 4 14 14 7 50.0 -0.3 .
1 7 LYS 7 25 26 12 46.2 -0.5 .
1 8 THR 4 29 23 15 65.2 0.5 .
1 9 SER 4 24 26 10 38.5 -0.9 .
1 10 ASP 4 16 20 9 45.0 -0.5 .
1 11 LEU 7 68 48 28 58.3 0.2 .
1 12 ILE 6 57 35 20 57.1 0.1 .
1 13 VAL 5 39 16 12 75.0 1.0 >sigma
1 14 LEU 7 61 48 23 47.9 -0.4 .
1 15 GLY 3 10 16 5 31.3 -1.2 >sigma
1 16 LEU 7 37 37 15 40.5 -0.7 .
1 17 PRO 5 18 43 10 23.3 -1.6 >sigma
1 18 TRP 10 38 28 12 42.9 -0.6 .
1 19 LYS 7 24 16 7 43.8 -0.6 .
1 20 THR 4 40 32 21 65.6 0.6 .
1 21 THR 4 33 18 16 88.9 1.8 >sigma
1 22 GLU 5 43 23 21 91.3 1.9 >sigma
1 23 GLN 7 44 29 22 75.9 1.1 >sigma
1 24 ASP 4 39 24 20 83.3 1.5 >sigma
1 25 LEU 7 61 53 27 50.9 -0.2 .
1 26 LYS 7 60 35 25 71.4 0.9 .
1 27 GLU 5 35 25 17 68.0 0.7 .
1 28 TYR 6 42 30 16 53.3 -0.1 .
1 29 PHE 7 59 49 30 61.2 0.3 .
1 30 SER 4 25 15 10 66.7 0.6 .
1 31 THR 4 17 16 6 37.5 -0.9 .
1 32 PHE 7 41 48 24 50.0 -0.3 .
1 33 GLY 3 22 19 12 63.2 0.4 .
1 34 GLU 5 28 22 15 68.2 0.7 .
1 35 VAL 5 17 20 6 30.0 -1.3 >sigma
1 36 LEU 7 41 38 22 57.9 0.2 .
1 37 MET 6 41 42 24 57.1 0.1 .
1 38 VAL 5 19 17 7 41.2 -0.7 .
1 39 GLN 7 41 35 15 42.9 -0.6 .
1 40 VAL 5 29 14 11 78.6 1.2 >sigma
1 41 LYS 7 17 55 4 7.3 -2.5 >sigma
1 42 LYS 7 29 34 17 50.0 -0.3 .
1 43 ASP 4 42 37 25 67.6 0.7 .
1 44 LEU 7 40 21 10 47.6 -0.4 .
1 45 LYS 7 33 17 14 82.4 1.4 >sigma
1 46 THR 4 35 20 17 85.0 1.6 >sigma
1 47 GLY 3 30 19 17 89.5 1.8 >sigma
1 48 HIS 6 23 18 11 61.1 0.3 .
1 49 SER 4 3 19 1 5.3 -2.6 >sigma
1 50 LYS 7 37 49 20 40.8 -0.7 .
1 51 GLY 3 17 18 9 50.0 -0.3 .
1 52 PHE 7 76 59 34 57.6 0.1 .
1 53 GLY 3 23 20 10 50.0 -0.3 .
1 54 PHE 7 55 53 19 35.8 -1.0 .
1 55 VAL 5 27 16 12 75.0 1.0 >sigma
1 56 ARG 7 34 46 17 37.0 -0.9 .
1 57 PHE 7 57 64 29 45.3 -0.5 .
1 58 THR 4 28 32 21 65.6 0.6 .
1 59 GLU 5 39 25 15 60.0 0.3 .
1 60 TYR 6 61 43 24 55.8 0.0 .
1 61 GLU 5 35 26 16 61.5 0.3 .
1 62 THR 4 61 44 29 65.9 0.6 .
1 63 GLN 7 46 51 18 35.3 -1.0 >sigma
1 64 VAL 5 23 15 10 66.7 0.6 .
1 65 LYS 7 46 42 20 47.6 -0.4 .
1 66 VAL 5 36 22 12 54.5 -0.0 .
1 67 MET 6 52 38 21 55.3 0.0 .
1 68 SER 4 12 16 6 37.5 -0.9 .
1 69 GLN 7 26 21 12 57.1 0.1 .
1 70 ARG 7 27 23 13 56.5 0.1 .
1 71 HIS 6 53 29 23 79.3 1.3 >sigma
1 72 MET 6 60 32 28 87.5 1.7 >sigma
1 73 ILE 6 53 25 22 88.0 1.7 >sigma
1 74 ASP 4 28 10 7 70.0 0.8 .
1 75 GLY 3 23 12 11 91.7 1.9 >sigma
1 76 ARG 7 47 32 17 53.1 -0.1 .
1 77 TRP 10 60 36 26 72.2 0.9 .
1 78 CYS 4 27 18 8 44.4 -0.5 .
1 79 ASP 4 33 18 14 77.8 1.2 >sigma
1 80 CYS 4 53 24 21 87.5 1.7 >sigma
1 81 LYS 7 54 41 25 61.0 0.3 .
1 82 LEU 7 58 50 33 66.0 0.6 .
1 83 PRO 5 39 37 19 51.4 -0.2 .
1 84 ASN 6 24 14 10 71.4 0.9 .
1 85 SER 4 21 12 8 66.7 0.6 .
1 86 LYS 7 22 47 13 27.7 -1.4 >sigma
1 87 GLN 7 43 36 20 55.6 0.0 .
1 88 SER 4 7 7 4 57.1 0.1 .
1 89 GLN 7 19 19 11 57.9 0.2 .
1 90 ASP 4 14 10 9 90.0 1.8 >sigma
1 91 GLU 5 12 11 7 63.6 0.4 .
1 92 PRO 5 38 30 23 76.7 1.1 >sigma
1 93 LEU 7 48 33 20 60.6 0.3 .
1 94 ARG 7 44 36 17 47.2 -0.4 .
1 95 SER 4 22 17 10 58.8 0.2 .
1 96 ARG 7 35 33 19 57.6 0.1 .
1 97 LYS 7 31 20 10 50.0 -0.3 .
1 98 VAL 5 22 12 9 75.0 1.0 >sigma
1 99 PHE 7 41 58 19 32.8 -1.2 >sigma
1 100 VAL 5 22 18 8 44.4 -0.5 .
1 101 GLY 3 25 23 10 43.5 -0.6 .
1 102 ARG 7 29 29 8 27.6 -1.4 >sigma
1 103 CYS 4 17 18 9 50.0 -0.3 .
1 104 THR 4 27 21 13 61.9 0.4 .
1 105 GLU 5 25 13 10 76.9 1.1 >sigma
1 106 ASP 4 12 15 6 40.0 -0.8 .
1 107 MET 6 41 43 24 55.8 0.0 .
1 108 THR 4 42 29 21 72.4 0.9 .
1 109 GLU 5 39 23 20 87.0 1.7 >sigma
1 110 ASP 4 29 17 14 82.4 1.4 >sigma
1 111 GLU 5 35 32 17 53.1 -0.1 .
1 112 LEU 7 65 47 26 55.3 0.0 .
1 113 ARG 7 45 27 16 59.3 0.2 .
1 114 GLU 5 23 21 9 42.9 -0.6 .
1 115 PHE 7 59 44 31 70.5 0.8 .
1 116 PHE 7 72 56 40 71.4 0.9 .
1 117 SER 4 19 17 8 47.1 -0.4 .
1 118 GLN 7 22 25 12 48.0 -0.4 .
1 119 TYR 6 36 39 21 53.8 -0.1 .
1 120 GLY 3 19 10 6 60.0 0.3 .
1 121 ASP 4 22 18 12 66.7 0.6 .
1 122 VAL 5 32 14 10 71.4 0.9 .
1 123 MET 6 41 33 25 75.8 1.1 >sigma
1 124 ASP 4 27 17 13 76.5 1.1 >sigma
1 125 VAL 5 26 11 6 54.5 -0.0 .
1 126 PHE 7 41 31 16 51.6 -0.2 .
1 127 ILE 6 33 22 13 59.1 0.2 .
1 128 PRO 5 17 30 9 30.0 -1.3 >sigma
1 129 LYS 7 16 12 7 58.3 0.2 .
1 130 PRO 5 18 9 6 66.7 0.6 .
1 131 PHE 7 20 24 10 41.7 -0.7 .
1 132 ARG 7 20 30 9 30.0 -1.3 >sigma
1 133 ALA 3 21 21 6 28.6 -1.4 >sigma
1 134 PHE 7 55 63 27 42.9 -0.6 .
1 135 ALA 3 24 22 12 54.5 -0.0 .
1 136 PHE 7 59 49 25 51.0 -0.2 .
1 137 VAL 5 28 12 6 50.0 -0.3 .
1 138 THR 4 42 30 22 73.3 1.0 .
1 139 PHE 7 77 56 38 67.9 0.7 .
1 140 ALA 3 41 25 22 88.0 1.7 >sigma
1 141 ASP 4 44 25 19 76.0 1.1 >sigma
1 142 ASP 4 26 20 13 65.0 0.5 .
1 143 GLN 7 26 18 11 61.1 0.3 .
1 144 ILE 6 46 31 22 71.0 0.8 .
1 145 ALA 3 38 28 19 67.9 0.7 .
1 146 GLN 7 46 36 19 52.8 -0.1 .
1 147 SER 4 13 11 7 63.6 0.4 .
1 148 LEU 7 48 40 25 62.5 0.4 .
1 149 CYS 4 41 23 18 78.3 1.2 >sigma
1 150 GLY 3 16 13 6 46.2 -0.5 .
1 151 GLU 5 30 19 12 63.2 0.4 .
1 152 ASP 4 14 21 5 23.8 -1.6 >sigma
1 153 LEU 7 43 37 26 70.3 0.8 .
1 154 ILE 6 37 19 14 73.7 1.0 .
1 155 ILE 6 45 26 19 73.1 0.9 .
1 156 LYS 7 28 19 6 31.6 -1.2 >sigma
1 157 GLY 3 19 13 5 38.5 -0.9 .
1 158 ILE 6 36 20 12 60.0 0.3 .
1 159 SER 4 20 10 7 70.0 0.8 .
1 160 VAL 5 25 11 9 81.8 1.4 >sigma
1 161 HIS 6 22 26 7 26.9 -1.5 >sigma
1 162 ILE 6 44 28 20 71.4 0.9 .
1 163 SER 4 24 18 11 61.1 0.3 .
1 164 ASN 6 41 30 19 63.3 0.4 .
1 165 ALA 3 37 29 16 55.2 0.0 .
1 166 GLU 5 15 12 7 58.3 0.2 .
1 167 PRO 5 7 17 4 23.5 -1.6 >sigma
1 168 LYS 7 26 21 8 38.1 -0.9 .
1 169 HIS 6 5 8 0 0.0 -2.9 >sigma
1 170 ASN 6 4 8 1 12.5 -2.2 >sigma
1 171 SER 4 4 8 1 12.5 -2.2 >sigma
1 172 ASN 6 17 12 6 50.0 -0.3 .
1 173 ARG 7 11 6 4 66.7 0.6 .
1 174 GLN 7 12 13 7 53.8 -0.1 .
2 1 G 10 19 9 5 55.6 0.0 .
2 2 U 8 11 8 4 50.0 -0.3 .
2 3 G 10 27 24 5 20.8 -1.8 >sigma
2 4 U 8 52 35 18 51.4 -0.2 .
2 5 G 10 52 35 23 65.7 0.6 .
2 6 A 10 13 10 2 20.0 -1.8 >sigma
2 7 A 10 22 13 4 30.8 -1.3 >sigma
2 8 U 8 38 32 16 50.0 -0.3 .
2 9 G 10 43 31 18 58.1 0.2 .
2 10 A 10 19 13 1 7.7 -2.5 >sigma
2 11 A 10 13 14 4 28.6 -1.4 >sigma
2 12 U 8 8 9 3 33.3 -1.1 >sigma
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 3:36:33 AM GMT (wattos1)