NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609726 |
2n84   |
25834 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n84
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 179
_NOE_completeness_stats.Total_atom_count 2744
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 966
_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 32.6
_NOE_completeness_stats.Constraint_unexpanded_count 2204
_NOE_completeness_stats.Constraint_count 2204
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2261
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 84
_NOE_completeness_stats.Constraint_intraresidue_count 516
_NOE_completeness_stats.Constraint_surplus_count 78
_NOE_completeness_stats.Constraint_observed_count 1526
_NOE_completeness_stats.Constraint_expected_count 2202
_NOE_completeness_stats.Constraint_matched_count 718
_NOE_completeness_stats.Constraint_unmatched_count 808
_NOE_completeness_stats.Constraint_exp_nonobs_count 1484
_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 630 797 373 46.8 1.0 .
medium-range 332 400 122 30.5 -0.2 .
long-range 564 1005 223 22.2 -0.8 .
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 28 4 0 2 2 0 0 0 0 0 . 0 14.3 14.3
shell 2.00 2.50 311 156 7 42 75 17 7 7 1 0 . 0 50.2 47.2
shell 2.50 3.00 341 140 0 16 50 41 20 8 3 2 . 0 41.1 44.1
shell 3.00 3.50 564 188 0 3 30 83 44 17 7 4 . 0 33.3 39.2
shell 3.50 4.00 958 230 0 0 2 71 95 33 22 7 . 0 24.0 32.6
shell 4.00 4.50 1476 296 0 0 0 6 115 136 30 9 . 0 20.1 27.6
shell 4.50 5.00 1969 248 0 0 0 0 5 106 108 29 . 0 12.6 22.3
shell 5.00 5.50 2375 215 0 0 0 0 0 3 99 113 . 0 9.1 18.4
shell 5.50 6.00 2681 47 0 0 0 0 0 0 14 33 . 0 1.8 14.2
shell 6.00 6.50 3002 2 0 0 0 0 0 0 2 0 . 0 0.1 11.1
shell 6.50 7.00 3332 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0
shell 7.00 7.50 3415 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.50 8.00 3871 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.00 8.50 4116 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 4381 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
sums . . 32820 1526 7 63 159 218 286 310 286 197 . 0 . .
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 -1.8 >sigma
1 2 PRO 5 0 5 0 0.0 -1.8 >sigma
1 3 MET 6 2 8 2 25.0 -0.6 .
1 4 VAL 5 6 9 6 66.7 1.6 >sigma
1 5 THR 4 4 7 4 57.1 1.1 >sigma
1 6 SER 4 1 9 0 0.0 -1.8 >sigma
1 7 THR 4 1 14 0 0.0 -1.8 >sigma
1 8 GLY 3 2 10 2 20.0 -0.8 .
1 9 LEU 7 4 14 4 28.6 -0.4 .
1 10 LEU 7 5 10 5 50.0 0.7 .
1 11 SER 4 6 9 6 66.7 1.6 >sigma
1 12 ARG 7 6 7 6 85.7 2.6 >sigma
1 13 VAL 5 6 11 6 54.5 1.0 .
1 14 ALA 3 4 10 4 40.0 0.2 .
1 15 ALA 3 4 5 3 60.0 1.3 >sigma
1 16 VAL 5 6 5 5 100.0 3.3 >sigma
1 17 GLU 5 9 6 6 100.0 3.3 >sigma
1 18 LYS 7 6 8 5 62.5 1.4 >sigma
1 19 ALA 3 3 9 3 33.3 -0.1 .
1 20 ALA 3 4 8 3 37.5 0.1 .
1 21 GLU 5 6 5 4 80.0 2.3 >sigma
1 22 ILE 6 8 9 4 44.4 0.5 .
1 23 ALA 3 6 6 3 50.0 0.7 .
1 24 LYS 7 1 8 1 12.5 -1.2 >sigma
1 25 PRO 5 0 11 0 0.0 -1.8 >sigma
1 26 PRO 5 0 10 0 0.0 -1.8 >sigma
1 27 PRO 5 0 10 0 0.0 -1.8 >sigma
1 28 PRO 5 5 10 3 30.0 -0.3 .
1 29 LYS 7 6 10 4 40.0 0.2 .
1 30 VAL 5 6 9 4 44.4 0.5 .
1 31 VAL 5 6 8 6 75.0 2.0 >sigma
1 32 GLU 5 6 8 5 62.5 1.4 >sigma
1 33 LEU 7 5 11 4 36.4 0.0 .
1 34 THR 4 13 17 9 52.9 0.9 .
1 35 GLU 5 13 22 9 40.9 0.3 .
1 36 ALA 3 18 20 10 50.0 0.7 .
1 37 ALA 3 19 25 11 44.0 0.4 .
1 38 LYS 7 11 20 6 30.0 -0.3 .
1 39 GLN 7 21 22 11 50.0 0.7 .
1 40 LEU 7 5 13 2 15.4 -1.0 >sigma
1 41 PRO 5 5 24 2 8.3 -1.4 >sigma
1 42 GLN 7 10 42 5 11.9 -1.2 >sigma
1 43 HIS 6 4 12 1 8.3 -1.4 >sigma
1 44 ILE 6 13 38 5 13.2 -1.2 >sigma
1 45 ILE 6 20 60 13 21.7 -0.7 .
1 46 GLY 3 22 16 8 50.0 0.7 .
1 47 VAL 5 17 13 8 61.5 1.3 >sigma
1 48 THR 4 17 25 9 36.0 0.0 .
1 49 ASP 4 17 24 6 25.0 -0.6 .
1 50 PRO 5 6 11 2 18.2 -0.9 .
1 51 THR 4 17 15 7 46.7 0.6 .
1 52 LYS 7 18 28 11 39.3 0.2 .
1 53 LEU 7 25 29 9 31.0 -0.2 .
1 54 ASN 6 24 30 12 40.0 0.2 .
1 55 ALA 3 16 25 9 36.0 0.0 .
1 56 GLN 7 38 35 13 37.1 0.1 .
1 57 VAL 5 25 28 13 46.4 0.6 .
1 58 SER 4 15 16 7 43.8 0.4 .
1 59 TYR 6 22 35 7 20.0 -0.8 .
1 60 PHE 7 15 33 9 27.3 -0.4 .
1 61 GLN 7 26 21 13 61.9 1.4 >sigma
1 62 CYS 4 9 13 3 23.1 -0.6 .
1 63 PRO 5 8 31 7 22.6 -0.7 .
1 64 PRO 5 8 14 5 35.7 0.0 .
1 65 TRP 10 33 50 16 32.0 -0.2 .
1 66 ALA 3 26 28 8 28.6 -0.4 .
1 67 ALA 3 15 23 6 26.1 -0.5 .
1 68 LEU 7 7 22 3 13.6 -1.1 >sigma
1 69 PRO 5 4 27 2 7.4 -1.5 >sigma
1 70 SER 4 10 14 7 50.0 0.7 .
1 71 VAL 5 15 24 8 33.3 -0.1 .
1 72 ALA 3 8 12 6 50.0 0.7 .
1 73 CYS 4 18 20 7 35.0 -0.0 .
1 74 HIS 6 25 33 11 33.3 -0.1 .
1 75 LEU 7 34 52 18 34.6 -0.1 .
1 76 GLN 7 42 40 18 45.0 0.5 .
1 77 CYS 4 24 19 11 57.9 1.2 >sigma
1 78 THR 4 25 28 14 50.0 0.7 .
1 79 ARG 7 22 35 11 31.4 -0.2 .
1 80 ASP 4 14 9 4 44.4 0.5 .
1 81 GLY 3 17 9 8 88.9 2.8 >sigma
1 82 LEU 7 15 26 7 26.9 -0.5 .
1 83 PRO 5 2 9 1 11.1 -1.3 >sigma
1 84 LEU 7 11 27 5 18.5 -0.9 .
1 85 PRO 5 2 16 2 12.5 -1.2 >sigma
1 86 ALA 3 17 21 7 33.3 -0.1 .
1 87 LEU 7 25 21 8 38.1 0.1 .
1 88 GLY 3 17 16 8 50.0 0.7 .
1 89 LEU 7 28 35 9 25.7 -0.5 .
1 90 HIS 6 16 17 5 29.4 -0.3 .
1 91 ARG 7 19 15 5 33.3 -0.1 .
1 92 PHE 7 20 20 6 30.0 -0.3 .
1 93 PRO 5 3 31 1 3.2 -1.7 >sigma
1 94 PHE 7 44 49 18 36.7 0.1 .
1 95 TYR 6 33 49 14 28.6 -0.4 .
1 96 LEU 7 39 69 20 29.0 -0.3 .
1 97 PHE 7 21 50 9 18.0 -0.9 .
1 98 GLY 3 23 22 10 45.5 0.5 .
1 99 ARG 7 17 28 6 21.4 -0.7 .
1 100 SER 4 24 22 11 50.0 0.7 .
1 101 LYS 7 14 15 8 53.3 0.9 .
1 102 VAL 5 25 36 13 36.1 0.0 .
1 103 CYS 4 27 30 14 46.7 0.6 .
1 104 ASP 4 24 23 10 43.5 0.4 .
1 105 TYR 6 17 35 9 25.7 -0.5 .
1 106 VAL 5 11 12 5 41.7 0.3 .
1 107 LEU 7 21 45 9 20.0 -0.8 .
1 108 GLU 5 12 12 8 66.7 1.6 >sigma
1 109 HIS 6 15 29 8 27.6 -0.4 .
1 110 PRO 5 4 13 2 15.4 -1.0 >sigma
1 111 SER 4 20 32 15 46.9 0.6 .
1 112 ILE 6 42 57 17 29.8 -0.3 .
1 113 SER 4 16 15 5 33.3 -0.1 .
1 114 SER 4 5 26 3 11.5 -1.2 >sigma
1 115 VAL 5 27 42 7 16.7 -1.0 .
1 116 HIS 6 36 46 12 26.1 -0.5 .
1 117 ALA 3 27 31 11 35.5 -0.0 .
1 118 VAL 5 29 51 13 25.5 -0.5 .
1 119 LEU 7 36 59 15 25.4 -0.5 .
1 120 VAL 5 47 52 25 48.1 0.6 .
1 121 PHE 7 30 47 10 21.3 -0.7 .
1 122 HIS 6 48 38 19 50.0 0.7 .
1 123 GLY 3 21 21 6 28.6 -0.4 .
1 124 GLY 3 20 15 9 60.0 1.3 >sigma
1 125 GLN 7 34 30 18 60.0 1.3 >sigma
1 126 ARG 7 24 32 12 37.5 0.1 .
1 127 CYS 4 16 22 9 40.9 0.3 .
1 128 PHE 7 33 50 12 24.0 -0.6 .
1 129 VAL 5 34 40 15 37.5 0.1 .
1 130 LEU 7 36 57 15 26.3 -0.5 .
1 131 MET 6 19 26 9 34.6 -0.1 .
1 132 ASP 4 31 33 15 45.5 0.5 .
1 133 LEU 7 17 22 5 22.7 -0.7 .
1 134 GLY 3 17 27 8 29.6 -0.3 .
1 135 SER 4 18 17 9 52.9 0.9 .
1 136 THR 4 11 8 6 75.0 2.0 >sigma
1 137 ASN 6 21 24 14 58.3 1.2 >sigma
1 138 GLY 3 17 11 8 72.7 1.9 >sigma
1 139 VAL 5 23 38 8 21.1 -0.8 .
1 140 LYS 7 29 44 13 29.5 -0.3 .
1 141 LEU 7 29 62 16 25.8 -0.5 .
1 142 ASN 6 45 32 19 59.4 1.2 >sigma
1 143 GLY 3 25 16 6 37.5 0.1 .
1 144 ASN 6 18 12 7 58.3 1.2 >sigma
1 145 ARG 7 10 16 4 25.0 -0.6 .
1 146 ILE 6 9 44 6 13.6 -1.1 >sigma
1 147 GLU 5 10 22 9 40.9 0.3 .
1 148 LYS 7 22 51 14 27.5 -0.4 .
1 149 ARG 7 24 27 13 48.1 0.6 .
1 150 ARG 7 19 29 8 27.6 -0.4 .
1 151 PRO 5 5 20 2 10.0 -1.3 >sigma
1 152 LEU 7 17 61 11 18.0 -0.9 .
1 153 PRO 5 9 28 6 21.4 -0.7 .
1 154 ALA 3 18 27 8 29.6 -0.3 .
1 155 PRO 5 5 24 4 16.7 -1.0 .
1 156 VAL 5 20 45 13 28.9 -0.3 .
1 157 GLY 3 20 19 14 73.7 2.0 >sigma
1 158 SER 4 17 24 10 41.7 0.3 .
1 159 SER 4 27 25 8 32.0 -0.2 .
1 160 ILE 6 42 50 11 22.0 -0.7 .
1 161 GLN 7 43 51 18 35.3 -0.0 .
1 162 PHE 7 26 55 12 21.8 -0.7 .
1 163 GLY 3 28 18 10 55.6 1.0 >sigma
1 164 PHE 7 21 21 8 38.1 0.1 .
1 165 SER 4 12 25 6 24.0 -0.6 .
1 166 SER 4 7 8 4 50.0 0.7 .
1 167 ARG 7 8 22 6 27.3 -0.4 .
1 168 VAL 5 20 31 8 25.8 -0.5 .
1 169 TYR 6 37 43 10 23.3 -0.6 .
1 170 LYS 7 43 43 18 41.9 0.3 .
1 171 VAL 5 34 43 13 30.2 -0.3 .
1 172 GLN 7 41 39 22 56.4 1.1 >sigma
1 173 LEU 7 22 34 10 29.4 -0.3 .
1 174 GLY 3 13 13 7 53.8 0.9 .
1 175 PRO 5 0 8 0 0.0 -1.8 >sigma
1 176 PRO 5 0 8 0 0.0 -1.8 >sigma
1 177 SER 4 2 7 2 28.6 -0.4 .
1 178 SER 4 3 8 3 37.5 0.1 .
1 179 SER 4 1 4 1 25.0 -0.6 .
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 12:15:21 PM GMT (wattos1)