NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649168 |
6ved   |
30703 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6ved
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2689
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 941
_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 46.8
_NOE_completeness_stats.Constraint_unexpanded_count 2210
_NOE_completeness_stats.Constraint_count 2210
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2101
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 106
_NOE_completeness_stats.Constraint_intraresidue_count 456
_NOE_completeness_stats.Constraint_surplus_count 171
_NOE_completeness_stats.Constraint_observed_count 1477
_NOE_completeness_stats.Constraint_expected_count 1951
_NOE_completeness_stats.Constraint_matched_count 913
_NOE_completeness_stats.Constraint_unmatched_count 564
_NOE_completeness_stats.Constraint_exp_nonobs_count 1038
_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 572 608 332 54.6 1.0 >sigma
medium-range 215 311 132 42.4 -0.6 .
long-range 690 1032 449 43.5 -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 12 11 0 0 0 4 0 0 7 0 . 0 91.7 91.7
shell 2.00 2.50 221 162 0 6 0 97 0 0 59 0 . 0 73.3 74.2
shell 2.50 3.00 329 219 0 6 0 61 0 0 149 0 . 3 66.6 69.8
shell 3.00 3.50 514 235 0 2 0 26 0 0 198 0 . 9 45.7 58.3
shell 3.50 4.00 875 286 0 0 0 5 0 0 260 0 . 21 32.7 46.8
shell 4.00 4.50 1463 299 0 0 0 1 0 0 254 0 . 44 20.4 35.5
shell 4.50 5.00 2031 174 0 0 0 0 0 0 115 0 . 59 8.6 25.5
shell 5.00 5.50 2422 68 0 0 0 0 0 0 11 0 . 57 2.8 18.5
shell 5.50 6.00 2969 20 0 0 0 0 0 0 1 0 . 19 0.7 13.6
shell 6.00 6.50 3335 3 0 0 0 0 0 0 0 0 . 3 0.1 10.4
shell 6.50 7.00 3752 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 7.00 7.50 4190 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 7.50 8.00 4461 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.00 8.50 4901 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.50 9.00 5159 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 36634 1477 0 14 0 194 0 0 1,054 0 . 215 . .
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 9 15 7 46.7 0.2 .
1 2 LEU 7 25 21 14 66.7 1.0 >sigma
1 3 TYR 6 33 47 25 53.2 0.5 .
1 4 LYS 7 20 26 14 53.8 0.5 .
1 5 VAL 5 23 18 11 61.1 0.8 .
1 6 ASN 6 16 13 7 53.8 0.5 .
1 7 GLU 5 19 32 10 31.3 -0.5 .
1 8 TYR 6 11 23 6 26.1 -0.7 .
1 9 VAL 5 35 44 26 59.1 0.7 .
1 10 ASP 4 15 22 9 40.9 -0.1 .
1 11 ALA 3 28 31 17 54.8 0.5 .
1 12 ARG 7 12 13 6 46.2 0.1 .
1 13 ASP 4 16 19 10 52.6 0.4 .
1 14 THR 4 7 9 6 66.7 1.0 >sigma
1 15 ASN 6 8 10 7 70.0 1.2 >sigma
1 16 MET 6 20 22 16 72.7 1.3 >sigma
1 17 GLY 3 11 18 6 33.3 -0.4 .
1 18 ALA 3 19 28 14 50.0 0.3 .
1 19 TRP 10 5 32 3 9.4 -1.5 >sigma
1 20 PHE 7 12 46 10 21.7 -0.9 .
1 21 GLU 5 0 18 0 0.0 -1.9 >sigma
1 22 ALA 3 20 30 12 40.0 -0.1 .
1 23 GLN 7 19 32 11 34.4 -0.4 .
1 24 VAL 5 41 54 24 44.4 0.1 .
1 25 VAL 5 31 35 20 57.1 0.6 .
1 26 ARG 7 34 28 19 67.9 1.1 >sigma
1 27 VAL 5 41 32 24 75.0 1.4 >sigma
1 28 THR 4 20 19 13 68.4 1.1 >sigma
1 29 ARG 7 13 22 11 50.0 0.3 .
1 30 LYS 7 16 21 10 47.6 0.2 .
1 31 ALA 3 9 11 5 45.5 0.1 .
1 32 PRO 5 3 4 2 50.0 0.3 .
1 33 SER 4 0 6 0 0.0 -1.9 >sigma
1 34 ARG 7 0 9 0 0.0 -1.9 >sigma
1 35 ASP 4 0 9 0 0.0 -1.9 >sigma
1 36 GLU 5 0 9 0 0.0 -1.9 >sigma
1 37 PRO 5 0 8 0 0.0 -1.9 >sigma
1 38 CYS 4 0 7 0 0.0 -1.9 >sigma
1 39 SER 4 0 6 0 0.0 -1.9 >sigma
1 40 SER 4 0 6 0 0.0 -1.9 >sigma
1 41 THR 4 0 8 0 0.0 -1.9 >sigma
1 42 SER 4 0 7 0 0.0 -1.9 >sigma
1 43 ARG 7 0 8 0 0.0 -1.9 >sigma
1 44 PRO 5 2 8 2 25.0 -0.8 .
1 45 ALA 3 6 6 5 83.3 1.8 >sigma
1 46 LEU 7 8 7 5 71.4 1.3 >sigma
1 47 GLU 5 5 7 3 42.9 -0.0 .
1 48 GLU 5 14 24 9 37.5 -0.2 .
1 49 ASP 4 9 10 4 40.0 -0.1 .
1 50 VAL 5 36 43 22 51.2 0.4 .
1 51 ILE 6 39 37 23 62.2 0.8 .
1 52 TYR 6 49 57 33 57.9 0.7 .
1 53 HIS 6 36 34 24 70.6 1.2 >sigma
1 54 VAL 5 57 59 41 69.5 1.2 >sigma
1 55 LYS 7 39 36 25 69.4 1.2 >sigma
1 56 TYR 6 28 42 20 47.6 0.2 .
1 57 ASP 4 11 17 8 47.1 0.2 .
1 58 ASP 4 9 19 8 42.1 -0.0 .
1 59 TYR 6 20 35 15 42.9 -0.0 .
1 60 PRO 5 6 13 5 38.5 -0.2 .
1 61 GLU 5 8 13 6 46.2 0.1 .
1 62 ASN 6 11 22 9 40.9 -0.1 .
1 63 GLY 3 9 9 5 55.6 0.6 .
1 64 VAL 5 30 24 16 66.7 1.0 >sigma
1 65 VAL 5 33 25 20 80.0 1.6 >sigma
1 66 GLN 7 22 16 13 81.3 1.7 >sigma
1 67 MET 6 42 48 29 60.4 0.8 .
1 68 ASN 6 22 31 13 41.9 -0.0 .
1 69 SER 4 12 27 10 37.0 -0.3 .
1 70 ARG 7 10 20 7 35.0 -0.4 .
1 71 ASP 4 20 28 16 57.1 0.6 .
1 72 VAL 5 46 50 31 62.0 0.8 .
1 73 ARG 7 9 16 6 37.5 -0.2 .
1 74 ALA 3 10 15 6 40.0 -0.1 .
1 75 ARG 7 4 22 2 9.1 -1.5 >sigma
1 76 ALA 3 8 21 5 23.8 -0.8 .
1 77 ARG 7 3 20 2 10.0 -1.5 >sigma
1 78 THR 4 20 24 12 50.0 0.3 .
1 79 ILE 6 35 21 17 81.0 1.7 >sigma
1 80 ILE 6 60 61 37 60.7 0.8 .
1 81 LYS 7 21 26 12 46.2 0.1 .
1 82 TRP 10 13 28 10 35.7 -0.3 .
1 83 GLN 7 8 14 6 42.9 -0.0 .
1 84 ASP 4 12 21 11 52.4 0.4 .
1 85 LEU 7 41 55 25 45.5 0.1 .
1 86 GLU 5 20 28 12 42.9 -0.0 .
1 87 VAL 5 27 19 15 78.9 1.6 >sigma
1 88 GLY 3 19 12 7 58.3 0.7 .
1 89 GLN 7 34 40 18 45.0 0.1 .
1 90 VAL 5 29 25 18 72.0 1.3 >sigma
1 91 VAL 5 44 57 29 50.9 0.3 .
1 92 MET 6 29 38 18 47.4 0.2 .
1 93 LEU 7 40 46 23 50.0 0.3 .
1 94 ASN 6 9 17 4 23.5 -0.9 .
1 95 TYR 6 4 26 3 11.5 -1.4 >sigma
1 96 ASN 6 13 28 8 28.6 -0.6 .
1 97 PRO 5 18 23 14 60.9 0.8 .
1 98 ASP 4 9 10 6 60.0 0.8 .
1 99 ASN 6 22 22 14 63.6 0.9 .
1 100 PRO 5 9 10 6 60.0 0.8 .
1 101 LYS 7 17 16 10 62.5 0.9 .
1 102 GLU 5 19 17 10 58.8 0.7 .
1 103 ARG 7 7 18 5 27.8 -0.7 .
1 104 GLY 3 6 18 3 16.7 -1.2 >sigma
1 105 PHE 7 0 29 0 0.0 -1.9 >sigma
1 106 TRP 10 6 41 4 9.8 -1.5 >sigma
1 107 TYR 6 26 40 14 35.0 -0.4 .
1 108 ASP 4 15 21 10 47.6 0.2 .
1 109 ALA 3 36 29 22 75.9 1.4 >sigma
1 110 GLU 5 34 30 21 70.0 1.2 >sigma
1 111 ILE 6 55 70 32 45.7 0.1 .
1 112 SER 4 11 17 7 41.2 -0.1 .
1 113 ARG 7 27 26 14 53.8 0.5 .
1 114 LYS 7 17 32 8 25.0 -0.8 .
1 115 ARG 7 3 15 2 13.3 -1.3 >sigma
1 116 GLU 5 13 16 10 62.5 0.9 .
1 117 THR 4 13 14 9 64.3 0.9 .
1 118 ARG 7 3 9 2 22.2 -0.9 .
1 119 THR 4 8 11 5 45.5 0.1 .
1 120 ALA 3 9 8 5 62.5 0.9 .
1 121 ARG 7 8 14 6 42.9 -0.0 .
1 122 GLU 5 13 15 7 46.7 0.2 .
1 123 LEU 7 44 55 31 56.4 0.6 .
1 124 TYR 6 38 37 23 62.2 0.8 .
1 125 ALA 3 39 32 24 75.0 1.4 >sigma
1 126 ASN 6 19 22 11 50.0 0.3 .
1 127 VAL 5 45 43 27 62.8 0.9 .
1 128 VAL 5 17 17 10 58.8 0.7 .
1 129 LEU 7 42 51 31 60.8 0.8 .
1 130 GLY 3 13 13 5 38.5 -0.2 .
1 131 ASP 4 8 9 4 44.4 0.1 .
1 132 ASP 4 19 16 10 62.5 0.9 .
1 133 SER 4 21 14 8 57.1 0.6 .
1 134 LEU 7 36 36 24 66.7 1.0 >sigma
1 135 ASN 6 15 8 7 87.5 2.0 >sigma
1 136 ASP 4 17 12 6 50.0 0.3 .
1 137 CYS 4 20 15 10 66.7 1.0 >sigma
1 138 ARG 7 17 19 9 47.4 0.2 .
1 139 ILE 6 46 53 30 56.6 0.6 .
1 140 ILE 6 31 25 16 64.0 0.9 .
1 141 PHE 7 24 40 15 37.5 -0.2 .
1 142 VAL 5 24 32 13 40.6 -0.1 .
1 143 ASP 4 12 14 7 50.0 0.3 .
1 144 GLU 5 14 16 7 43.8 0.0 .
1 145 VAL 5 40 47 30 63.8 0.9 .
1 146 PHE 7 34 42 19 45.2 0.1 .
1 147 LYS 7 32 48 22 45.8 0.1 .
1 148 ILE 6 27 41 16 39.0 -0.2 .
1 149 GLU 5 18 19 8 42.1 -0.0 .
1 150 ARG 7 17 16 6 37.5 -0.2 .
1 151 PRO 5 4 5 3 60.0 0.8 .
1 152 GLY 3 0 5 0 0.0 -1.9 >sigma
1 153 GLU 5 7 13 2 15.4 -1.2 >sigma
1 154 GLY 3 3 14 0 0.0 -1.9 >sigma
1 155 SER 4 5 5 3 60.0 0.8 .
1 156 PRO 5 9 11 4 36.4 -0.3 .
1 157 MET 6 11 27 7 25.9 -0.8 .
1 158 VAL 5 11 14 6 42.9 -0.0 .
1 159 ASP 4 6 15 4 26.7 -0.7 .
1 160 ASN 6 1 7 1 14.3 -1.3 >sigma
1 161 PRO 5 7 9 4 44.4 0.1 .
1 162 MET 6 13 18 9 50.0 0.3 .
1 163 ARG 7 0 8 0 0.0 -1.9 >sigma
1 164 ARG 7 0 37 0 0.0 -1.9 >sigma
1 165 LYS 7 0 11 0 0.0 -1.9 >sigma
1 166 SER 4 1 7 0 0.0 -1.9 >sigma
1 167 GLY 3 1 5 0 0.0 -1.9 >sigma
1 168 PRO 5 0 3 0 0.0 -1.9 >sigma
stop_
save_
Contact the webmaster for help, if required. Monday, May 6, 2024 8:27:53 AM GMT (wattos1)