NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627494 |
5xi9   |
36077 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5xi9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 2861
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 998
_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 43.4
_NOE_completeness_stats.Constraint_unexpanded_count 1731
_NOE_completeness_stats.Constraint_count 1731
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1849
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 321
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1410
_NOE_completeness_stats.Constraint_expected_count 1849
_NOE_completeness_stats.Constraint_matched_count 803
_NOE_completeness_stats.Constraint_unmatched_count 607
_NOE_completeness_stats.Constraint_exp_nonobs_count 1046
_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 585 704 353 50.1 1.0 >sigma
medium-range 231 310 116 37.4 -0.7 .
long-range 594 835 334 40.0 -0.3 .
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 6 3 0 0 0 0 0 0 0 0 . 3 50.0 50.0
shell 2.00 2.50 202 136 0 0 4 0 83 0 5 3 . 41 67.3 66.8
shell 2.50 3.00 286 156 0 0 0 0 26 0 13 21 . 96 54.5 59.7
shell 3.00 3.50 510 246 0 0 0 0 7 0 12 30 . 197 48.2 53.9
shell 3.50 4.00 845 262 0 0 0 0 2 0 2 7 . 251 31.0 43.4
shell 4.00 4.50 1484 250 0 0 0 0 0 0 1 5 . 244 16.8 31.6
shell 4.50 5.00 2020 189 0 0 0 0 0 0 1 4 . 184 9.4 23.2
shell 5.00 5.50 2516 100 0 0 0 0 0 0 0 0 . 100 4.0 17.1
shell 5.50 6.00 3056 44 0 0 0 0 0 0 0 1 . 43 1.4 12.7
shell 6.00 6.50 3352 15 0 0 0 0 0 0 0 0 . 15 0.4 9.8
shell 6.50 7.00 3692 7 0 0 0 0 0 0 0 0 . 7 0.2 7.8
shell 7.00 7.50 4015 2 0 0 0 0 0 0 0 0 . 2 0.0 6.4
shell 7.50 8.00 4507 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 8.00 8.50 4786 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 8.50 9.00 5131 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
sums . . 36408 1410 0 0 4 0 118 0 34 71 . 1,183 . .
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 HIS 6 0 2 0 0.0 -2.3 >sigma
1 2 MET 6 0 6 0 0.0 -2.3 >sigma
1 3 GLY 3 0 7 0 0.0 -2.3 >sigma
1 4 ASP 4 1 6 1 16.7 -1.4 >sigma
1 5 LYS 7 1 5 1 20.0 -1.2 >sigma
1 6 SER 4 0 4 0 0.0 -2.3 >sigma
1 7 GLU 5 1 6 1 16.7 -1.4 >sigma
1 8 ASN 6 2 6 1 16.7 -1.4 >sigma
1 9 VAL 5 6 7 3 42.9 0.1 .
1 10 GLN 7 4 8 4 50.0 0.5 .
1 11 ASP 4 7 6 3 50.0 0.5 .
1 12 LEU 7 7 7 4 57.1 0.9 .
1 13 LEU 7 5 8 4 50.0 0.5 .
1 14 LEU 7 3 7 3 42.9 0.1 .
1 15 LEU 7 11 17 5 29.4 -0.7 .
1 16 ASP 4 13 13 8 61.5 1.1 >sigma
1 17 VAL 5 44 36 23 63.9 1.3 >sigma
1 18 ALA 3 23 25 14 56.0 0.8 .
1 19 PRO 5 12 18 7 38.9 -0.1 .
1 20 LEU 7 26 38 11 28.9 -0.7 .
1 21 SER 4 14 23 9 39.1 -0.1 .
1 22 LEU 7 23 36 14 38.9 -0.1 .
1 23 GLY 3 22 21 12 57.1 0.9 .
1 24 LEU 7 35 44 16 36.4 -0.3 .
1 25 GLU 5 5 16 3 18.8 -1.3 >sigma
1 26 THR 4 7 24 6 25.0 -0.9 .
1 27 ALA 3 12 13 7 53.8 0.7 .
1 28 GLY 3 6 8 5 62.5 1.2 >sigma
1 29 GLY 3 8 12 4 33.3 -0.5 .
1 30 VAL 5 18 38 8 21.1 -1.1 >sigma
1 31 MET 6 25 41 18 43.9 0.1 .
1 32 THR 4 12 13 7 53.8 0.7 .
1 33 ALA 3 18 17 8 47.1 0.3 .
1 34 LEU 7 43 54 28 51.9 0.6 .
1 35 ILE 6 37 58 21 36.2 -0.3 .
1 36 LYS 7 10 11 4 36.4 -0.3 .
1 37 ARG 7 27 29 16 55.2 0.8 .
1 38 ASN 6 24 19 15 78.9 2.1 >sigma
1 39 SER 4 15 15 10 66.7 1.4 >sigma
1 40 THR 4 17 14 6 42.9 0.1 .
1 41 ILE 6 33 42 21 50.0 0.5 .
1 42 PRO 5 18 24 13 54.2 0.7 .
1 43 THR 4 26 32 21 65.6 1.4 >sigma
1 44 LYS 7 20 17 11 64.7 1.3 >sigma
1 45 GLN 7 25 23 11 47.8 0.4 .
1 46 THR 4 19 14 8 57.1 0.9 .
1 47 GLN 7 28 25 15 60.0 1.0 >sigma
1 48 ILE 6 22 31 12 38.7 -0.2 .
1 49 PHE 7 33 36 17 47.2 0.3 .
1 50 THR 4 12 15 5 33.3 -0.5 .
1 51 THR 4 8 23 5 21.7 -1.1 >sigma
1 52 TYR 6 13 11 6 54.5 0.7 .
1 53 SER 4 8 6 3 50.0 0.5 .
1 54 ASP 4 5 8 2 25.0 -0.9 .
1 55 ASN 6 6 8 2 25.0 -0.9 .
1 56 GLN 7 10 13 5 38.5 -0.2 .
1 57 PRO 5 5 8 4 50.0 0.5 .
1 58 GLY 3 11 12 6 50.0 0.5 .
1 59 VAL 5 15 26 10 38.5 -0.2 .
1 60 LEU 7 35 34 22 64.7 1.3 >sigma
1 61 ILE 6 31 53 21 39.6 -0.1 .
1 62 GLN 7 15 25 5 20.0 -1.2 >sigma
1 63 VAL 5 21 42 12 28.6 -0.7 .
1 64 TYR 6 19 27 12 44.4 0.2 .
1 65 GLU 5 23 28 11 39.3 -0.1 .
1 66 GLY 3 14 19 9 47.4 0.3 .
1 67 GLU 5 4 18 3 16.7 -1.4 >sigma
1 68 ARG 7 13 32 7 21.9 -1.1 >sigma
1 69 ALA 3 16 27 11 40.7 -0.0 .
1 70 MET 6 22 23 10 43.5 0.1 .
1 71 THR 4 17 32 8 25.0 -0.9 .
1 72 LYS 7 12 19 8 42.1 0.0 .
1 73 ASP 4 7 13 5 38.5 -0.2 .
1 74 ASN 6 9 13 4 30.8 -0.6 .
1 75 ASN 6 24 12 4 33.3 -0.5 .
1 76 LEU 7 23 37 14 37.8 -0.2 .
1 77 LEU 7 30 40 14 35.0 -0.4 .
1 78 GLY 3 21 19 12 63.2 1.2 >sigma
1 79 ARG 7 20 28 12 42.9 0.1 .
1 80 PHE 7 57 49 36 73.5 1.8 >sigma
1 81 GLU 5 11 16 7 43.8 0.1 .
1 82 LEU 7 29 39 16 41.0 -0.0 .
1 83 SER 4 9 9 6 66.7 1.4 >sigma
1 84 GLY 3 10 10 6 60.0 1.0 >sigma
1 85 ILE 6 16 27 8 29.6 -0.7 .
1 86 PRO 5 5 14 5 35.7 -0.3 .
1 87 PRO 5 11 15 8 53.3 0.7 .
1 88 ALA 3 3 8 3 37.5 -0.2 .
1 89 PRO 5 8 10 3 30.0 -0.6 .
1 90 ARG 7 7 9 5 55.6 0.8 .
1 91 GLY 3 5 9 4 44.4 0.2 .
1 92 VAL 5 4 9 3 33.3 -0.5 .
1 93 PRO 5 6 12 5 41.7 0.0 .
1 94 GLN 7 11 22 7 31.8 -0.5 .
1 95 ILE 6 17 43 12 27.9 -0.8 .
1 96 GLU 5 17 31 12 38.7 -0.2 .
1 97 VAL 5 36 46 25 54.3 0.7 .
1 98 THR 4 25 27 14 51.9 0.6 .
1 99 PHE 7 59 60 34 56.7 0.9 .
1 100 ASP 4 30 23 17 73.9 1.8 >sigma
1 101 ILE 6 43 52 26 50.0 0.5 .
1 102 ASP 4 21 19 10 52.6 0.6 .
1 103 ALA 3 17 16 11 68.8 1.5 >sigma
1 104 ASN 6 16 18 10 55.6 0.8 .
1 105 GLY 3 17 13 8 61.5 1.1 >sigma
1 106 ILE 6 35 34 17 50.0 0.5 .
1 107 LEU 7 41 47 22 46.8 0.3 .
1 108 ASN 6 26 17 13 76.5 2.0 >sigma
1 109 VAL 5 38 43 23 53.5 0.7 .
1 110 THR 4 17 27 11 40.7 -0.0 .
1 111 ALA 3 30 29 20 69.0 1.6 >sigma
1 112 THR 4 18 23 13 56.5 0.9 .
1 113 ASP 4 12 26 9 34.6 -0.4 .
1 114 LYS 7 11 22 5 22.7 -1.1 >sigma
1 115 SER 4 10 11 5 45.5 0.2 .
1 116 THR 4 20 21 11 52.4 0.6 .
1 117 GLY 3 10 11 6 54.5 0.7 .
1 118 LYS 7 27 22 14 63.6 1.3 >sigma
1 119 ALA 3 18 13 10 76.9 2.0 >sigma
1 120 ASN 6 20 21 14 66.7 1.4 >sigma
1 121 LYS 7 17 19 9 47.4 0.3 .
1 122 ILE 6 32 34 18 52.9 0.6 .
1 123 THR 4 16 18 9 50.0 0.5 .
1 124 ILE 6 26 45 10 22.2 -1.1 >sigma
1 125 THR 4 15 13 8 61.5 1.1 >sigma
1 126 ASN 6 6 5 3 60.0 1.0 >sigma
1 127 ASP 4 5 6 2 33.3 -0.5 .
1 128 LYS 7 9 7 4 57.1 0.9 .
1 129 GLY 3 10 9 6 66.7 1.4 >sigma
1 130 ARG 7 22 19 9 47.4 0.3 .
1 131 LEU 7 24 32 6 18.8 -1.3 >sigma
1 132 SER 4 16 18 8 44.4 0.2 .
1 133 LYS 7 9 12 7 58.3 1.0 .
1 134 GLU 5 13 19 7 36.8 -0.3 .
1 135 GLU 5 11 32 6 18.8 -1.3 >sigma
1 136 ILE 6 26 34 16 47.1 0.3 .
1 137 GLU 5 15 20 11 55.0 0.8 .
1 138 ARG 7 12 22 9 40.9 -0.0 .
1 139 MET 6 22 28 9 32.1 -0.5 .
1 140 VAL 5 23 29 14 48.3 0.4 .
1 141 GLN 7 20 22 11 50.0 0.5 .
1 142 GLU 5 24 33 16 48.5 0.4 .
1 143 ALA 3 12 22 6 27.3 -0.8 .
1 144 GLU 5 16 19 8 42.1 0.0 .
1 145 LYS 7 24 26 19 73.1 1.8 >sigma
1 146 TYR 6 18 35 13 37.1 -0.2 .
1 147 LYS 7 17 18 8 44.4 0.2 .
1 148 ALA 3 12 14 4 28.6 -0.7 .
1 149 GLU 5 14 20 7 35.0 -0.4 .
1 150 ASP 4 25 21 12 57.1 0.9 .
1 151 GLU 5 18 19 8 42.1 0.0 .
1 152 VAL 5 23 25 15 60.0 1.0 >sigma
1 153 GLN 7 29 36 17 47.2 0.3 .
1 154 ARG 7 13 30 9 30.0 -0.6 .
1 155 GLU 5 11 17 7 41.2 -0.0 .
1 156 ARG 7 11 15 7 46.7 0.3 .
1 157 VAL 5 10 23 5 21.7 -1.1 >sigma
1 158 SER 4 0 8 0 0.0 -2.3 >sigma
1 159 ALA 3 8 15 4 26.7 -0.8 .
1 160 LYS 7 10 9 5 55.6 0.8 .
1 161 ASN 6 14 16 8 50.0 0.5 .
1 162 ALA 3 15 17 8 47.1 0.3 .
1 163 LEU 7 15 31 5 16.1 -1.4 >sigma
1 164 GLU 5 2 8 0 0.0 -2.3 >sigma
1 165 SER 4 4 11 3 27.3 -0.8 .
1 166 TYR 6 13 11 6 54.5 0.7 .
1 167 ALA 3 13 10 7 70.0 1.6 >sigma
1 168 PHE 7 2 8 2 25.0 -0.9 .
1 169 ASN 6 0 5 0 0.0 -2.3 >sigma
1 170 MET 6 1 4 1 25.0 -0.9 .
1 171 LYS 7 1 7 1 14.3 -1.5 >sigma
1 172 SER 4 0 7 0 0.0 -2.3 >sigma
1 173 ALA 3 3 6 2 33.3 -0.5 .
1 174 VAL 5 7 8 5 62.5 1.2 >sigma
1 175 GLU 5 6 9 5 55.6 0.8 .
1 176 ASP 4 3 7 3 42.9 0.1 .
1 177 GLU 5 2 7 2 28.6 -0.7 .
1 178 GLY 3 4 7 2 28.6 -0.7 .
1 179 LEU 7 3 6 2 33.3 -0.5 .
1 180 LYS 7 2 6 1 16.7 -1.4 >sigma
1 181 GLY 3 0 5 0 0.0 -2.3 >sigma
1 182 LYS 7 2 8 2 25.0 -0.9 .
1 183 ILE 6 3 9 3 33.3 -0.5 .
1 184 SER 4 1 7 1 14.3 -1.5 >sigma
1 185 GLU 5 0 4 0 0.0 -2.3 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 5:39:08 AM GMT (wattos1)