NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446682 |
2kn6   |
15313 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kn6
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 215
_NOE_completeness_stats.Total_atom_count 3060
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1080
_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 36.3
_NOE_completeness_stats.Constraint_unexpanded_count 2495
_NOE_completeness_stats.Constraint_count 2495
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2546
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 158
_NOE_completeness_stats.Constraint_intraresidue_count 793
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1544
_NOE_completeness_stats.Constraint_expected_count 2546
_NOE_completeness_stats.Constraint_matched_count 924
_NOE_completeness_stats.Constraint_unmatched_count 620
_NOE_completeness_stats.Constraint_exp_nonobs_count 1622
_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 613 927 455 49.1 1.0 >sigma
medium-range 505 817 236 28.9 -0.5 .
long-range 426 802 233 29.1 -0.5 .
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 7 3 0 0 2 1 0 0 0 0 . 0 42.9 42.9
shell 2.00 2.50 184 121 11 20 36 25 19 7 3 0 . 0 65.8 64.9
shell 2.50 3.00 502 283 0 25 77 82 47 21 21 9 . 1 56.4 58.7
shell 3.00 3.50 693 243 0 4 24 41 51 56 34 24 . 9 35.1 46.9
shell 3.50 4.00 1160 274 0 0 7 45 52 69 44 35 . 22 23.6 36.3
shell 4.00 4.50 1675 258 0 0 0 11 45 51 62 49 . 40 15.4 28.0
shell 4.50 5.00 2374 167 0 0 0 1 10 39 46 46 . 25 7.0 20.5
shell 5.00 5.50 3005 113 0 0 0 0 1 14 39 25 . 34 3.8 15.2
shell 5.50 6.00 3506 58 0 0 0 0 0 3 17 19 . 19 1.7 11.6
shell 6.00 6.50 3837 17 0 0 0 0 0 0 1 5 . 11 0.4 9.1
shell 6.50 7.00 4078 6 0 0 0 0 0 0 0 1 . 5 0.1 7.3
shell 7.00 7.50 4246 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.50 8.00 4807 1 0 0 0 0 0 0 0 0 . 1 0.0 5.1
shell 8.00 8.50 5146 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 5320 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 40540 1544 11 49 146 206 225 260 267 213 . 167 . .
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 21 MET 6 5 5 3 60.0 1.2 >sigma
1 22 GLY 3 8 13 4 30.8 -0.6 .
1 23 ARG 7 15 17 7 41.2 0.1 .
1 24 ALA 3 23 31 16 51.6 0.7 .
1 25 ARG 7 27 33 14 42.4 0.1 .
1 26 ASP 4 13 19 4 21.1 -1.2 >sigma
1 27 ALA 3 15 26 10 38.5 -0.1 .
1 28 ILE 6 40 57 27 47.4 0.4 .
1 29 LEU 7 25 44 16 36.4 -0.2 .
1 30 ASP 4 14 15 6 40.0 -0.0 .
1 31 ALA 3 20 27 15 55.6 1.0 .
1 32 LEU 7 34 62 26 41.9 0.1 .
1 33 GLU 5 18 21 12 57.1 1.1 >sigma
1 34 ASN 6 13 19 8 42.1 0.1 .
1 35 LEU 7 28 56 17 30.4 -0.6 .
1 36 THR 4 6 18 3 16.7 -1.5 >sigma
1 37 ALA 3 11 12 6 50.0 0.6 .
1 38 GLU 5 11 16 8 50.0 0.6 .
1 39 GLU 5 12 36 8 22.2 -1.1 >sigma
1 40 LEU 7 20 51 14 27.5 -0.8 .
1 41 LYS 7 10 32 5 15.6 -1.5 >sigma
1 42 LYS 7 15 41 10 24.4 -1.0 .
1 43 PHE 7 47 64 30 46.9 0.4 .
1 44 LYS 7 15 63 10 15.9 -1.5 >sigma
1 45 LEU 7 18 36 10 27.8 -0.8 .
1 46 LYS 7 16 41 6 14.6 -1.6 >sigma
1 47 LEU 7 23 35 16 45.7 0.3 .
1 48 LEU 7 14 34 10 29.4 -0.7 .
1 49 SER 4 9 14 8 57.1 1.1 >sigma
1 50 VAL 5 22 20 13 65.0 1.5 >sigma
1 51 PRO 5 8 6 4 66.7 1.6 >sigma
1 52 LEU 7 17 23 11 47.8 0.5 .
1 53 ARG 7 13 12 6 50.0 0.6 .
1 54 GLU 5 9 11 6 54.5 0.9 .
1 55 GLY 3 6 11 6 54.5 0.9 .
1 56 TYR 6 22 28 9 32.1 -0.5 .
1 57 GLY 3 9 11 6 54.5 0.9 .
1 58 ARG 7 9 17 6 35.3 -0.3 .
1 59 ILE 6 36 39 22 56.4 1.0 >sigma
1 60 PRO 5 13 17 11 64.7 1.5 >sigma
1 61 ARG 7 14 36 11 30.6 -0.6 .
1 62 GLY 3 12 18 8 44.4 0.3 .
1 63 ALA 3 20 17 11 64.7 1.5 >sigma
1 64 LEU 7 25 55 15 27.3 -0.8 .
1 65 LEU 7 6 26 4 15.4 -1.5 >sigma
1 66 SER 4 8 11 4 36.4 -0.2 .
1 67 MET 6 31 41 18 43.9 0.2 .
1 68 ASP 4 9 17 7 41.2 0.1 .
1 69 ALA 3 24 25 17 68.0 1.7 >sigma
1 70 LEU 7 17 24 10 41.7 0.1 .
1 71 ASP 4 11 24 8 33.3 -0.4 .
1 72 LEU 7 29 59 14 23.7 -1.0 >sigma
1 73 THR 4 35 44 27 61.4 1.3 >sigma
1 74 ASP 4 13 16 6 37.5 -0.2 .
1 75 LYS 7 28 43 17 39.5 -0.0 .
1 76 LEU 7 29 50 19 38.0 -0.1 .
1 77 VAL 5 29 40 21 52.5 0.8 .
1 78 SER 4 13 15 8 53.3 0.8 .
1 79 PHE 7 18 42 9 21.4 -1.2 >sigma
1 80 TYR 6 34 50 21 42.0 0.1 .
1 81 LEU 7 21 25 11 44.0 0.2 .
1 82 GLU 5 17 26 14 53.8 0.8 .
1 83 THR 4 21 24 13 54.2 0.9 .
1 84 TYR 6 28 31 14 45.2 0.3 .
1 85 GLY 3 11 21 5 23.8 -1.0 >sigma
1 86 ALA 3 25 30 13 43.3 0.2 .
1 87 GLU 5 14 19 6 31.6 -0.5 .
1 88 LEU 7 29 41 17 41.5 0.1 .
1 89 THR 4 40 41 27 65.9 1.6 >sigma
1 90 ALA 3 26 31 15 48.4 0.5 .
1 91 ASN 6 22 21 9 42.9 0.2 .
1 92 VAL 5 37 50 21 42.0 0.1 .
1 93 LEU 7 30 72 21 29.2 -0.7 .
1 94 ARG 7 18 25 11 44.0 0.2 .
1 95 ASP 4 11 17 7 41.2 0.1 .
1 96 MET 6 37 52 24 46.2 0.4 .
1 97 GLY 3 9 12 4 33.3 -0.4 .
1 98 LEU 7 22 46 10 21.7 -1.1 >sigma
1 99 GLN 7 11 17 6 35.3 -0.3 .
1 100 GLU 5 6 17 4 23.5 -1.0 >sigma
1 101 MET 6 28 47 15 31.9 -0.5 .
1 102 ALA 3 24 36 16 44.4 0.3 .
1 103 GLY 3 9 13 4 30.8 -0.6 .
1 104 GLN 7 17 18 10 55.6 1.0 .
1 105 LEU 7 44 60 30 50.0 0.6 .
1 106 GLN 7 18 28 14 50.0 0.6 .
1 107 ALA 3 10 15 5 33.3 -0.4 .
1 108 ALA 3 18 23 11 47.8 0.5 .
1 109 THR 4 30 28 18 64.3 1.5 >sigma
1 110 HIS 6 15 9 8 88.9 3.0 >sigma
1 111 GLN 7 12 7 6 85.7 2.8 >sigma
1 112 GLY 3 8 9 6 66.7 1.6 >sigma
1 113 SER 4 3 4 2 50.0 0.6 .
1 114 GLY 3 4 4 3 75.0 2.2 >sigma
1 115 ALA 3 4 6 3 50.0 0.6 .
1 116 ALA 3 6 7 4 57.1 1.1 >sigma
1 117 PRO 5 7 9 3 33.3 -0.4 .
1 118 ALA 3 5 11 2 18.2 -1.4 >sigma
1 119 GLY 3 6 5 4 80.0 2.5 >sigma
1 120 ILE 6 6 10 5 50.0 0.6 .
1 121 GLN 7 8 10 6 60.0 1.2 >sigma
1 122 ALA 3 5 8 4 50.0 0.6 .
1 123 PRO 5 3 7 2 28.6 -0.7 .
1 124 PRO 5 4 9 3 33.3 -0.4 .
1 125 GLN 7 6 7 4 57.1 1.1 >sigma
1 126 SER 4 6 5 5 100.0 3.7 >sigma
1 127 ALA 3 3 4 1 25.0 -0.9 .
1 128 ALA 3 2 8 2 25.0 -0.9 .
1 129 LYS 7 5 8 3 37.5 -0.2 .
1 130 PRO 5 5 9 3 33.3 -0.4 .
1 131 GLY 3 6 6 4 66.7 1.6 >sigma
1 132 LEU 7 7 8 4 50.0 0.6 .
1 133 HIS 6 8 5 4 80.0 2.5 >sigma
1 134 PHE 7 9 18 6 33.3 -0.4 .
1 135 ILE 6 10 27 5 18.5 -1.3 >sigma
1 136 ASP 4 8 19 6 31.6 -0.5 .
1 137 GLN 7 8 16 5 31.3 -0.6 .
1 138 HIS 6 13 13 6 46.2 0.4 .
1 139 ARG 7 18 47 10 21.3 -1.2 >sigma
1 140 ALA 3 14 21 10 47.6 0.5 .
1 141 ALA 3 15 20 6 30.0 -0.6 .
1 142 LEU 7 16 43 7 16.3 -1.5 >sigma
1 143 ILE 6 40 60 21 35.0 -0.3 .
1 144 ALA 3 14 17 10 58.8 1.2 >sigma
1 145 ARG 7 16 27 10 37.0 -0.2 .
1 146 VAL 5 17 40 9 22.5 -1.1 >sigma
1 147 THR 4 9 10 7 70.0 1.8 >sigma
1 148 ASN 6 10 14 7 50.0 0.6 .
1 149 VAL 5 17 26 7 26.9 -0.8 .
1 150 GLU 5 9 18 8 44.4 0.3 .
1 151 TRP 10 23 33 8 24.2 -1.0 .
1 152 LEU 7 25 43 11 25.6 -0.9 .
1 153 LEU 7 33 46 11 23.9 -1.0 >sigma
1 154 ASP 4 9 17 6 35.3 -0.3 .
1 155 ALA 3 15 19 9 47.4 0.4 .
1 156 LEU 7 37 54 19 35.2 -0.3 .
1 157 TYR 6 18 25 15 60.0 1.2 >sigma
1 158 GLY 3 6 6 4 66.7 1.6 >sigma
1 159 LYS 7 17 22 8 36.4 -0.2 .
1 160 VAL 5 27 35 14 40.0 -0.0 .
1 161 LEU 7 28 51 15 29.4 -0.7 .
1 162 THR 4 10 19 7 36.8 -0.2 .
1 163 ASP 4 10 12 7 58.3 1.1 >sigma
1 164 GLU 5 8 16 4 25.0 -0.9 .
1 165 GLN 7 14 39 8 20.5 -1.2 >sigma
1 166 TYR 6 43 46 27 58.7 1.1 >sigma
1 167 GLN 7 17 21 8 38.1 -0.1 .
1 168 ALA 3 13 18 6 33.3 -0.4 .
1 169 VAL 5 23 54 15 27.8 -0.8 .
1 170 ARG 7 16 25 10 40.0 -0.0 .
1 171 ALA 3 11 12 7 58.3 1.1 >sigma
1 172 GLU 5 7 24 4 16.7 -1.5 >sigma
1 173 PRO 5 10 10 3 30.0 -0.6 .
1 174 THR 4 17 18 8 44.4 0.3 .
1 175 ASN 6 12 16 7 43.8 0.2 .
1 176 PRO 5 12 27 10 37.0 -0.2 .
1 177 SER 4 8 27 5 18.5 -1.3 >sigma
1 178 LYS 7 8 50 6 12.0 -1.7 >sigma
1 179 MET 6 25 51 17 33.3 -0.4 .
1 180 ARG 7 15 31 9 29.0 -0.7 .
1 181 LYS 7 10 46 7 15.2 -1.5 >sigma
1 182 LEU 7 22 65 15 23.1 -1.1 >sigma
1 183 PHE 7 16 37 10 27.0 -0.8 .
1 184 SER 4 6 16 5 31.3 -0.6 .
1 185 PHE 7 19 43 9 20.9 -1.2 >sigma
1 186 THR 4 9 17 3 17.6 -1.4 >sigma
1 187 PRO 5 4 12 2 16.7 -1.5 >sigma
1 188 ALA 3 8 22 5 22.7 -1.1 >sigma
1 189 TRP 10 26 51 10 19.6 -1.3 >sigma
1 190 ASN 6 7 15 4 26.7 -0.8 .
1 191 TRP 10 5 12 4 33.3 -0.4 .
1 192 THR 4 12 18 7 38.9 -0.1 .
1 193 CYS 4 14 29 10 34.5 -0.3 .
1 194 LYS 7 6 26 4 15.4 -1.5 >sigma
1 195 ASP 4 9 18 6 33.3 -0.4 .
1 196 LEU 7 26 29 17 58.6 1.1 >sigma
1 197 LEU 7 19 43 11 25.6 -0.9 .
1 198 LEU 7 11 22 5 22.7 -1.1 >sigma
1 199 GLN 7 17 26 10 38.5 -0.1 .
1 200 ALA 3 26 25 14 56.0 1.0 .
1 201 LEU 7 18 51 10 19.6 -1.3 >sigma
1 202 ARG 7 16 32 13 40.6 0.0 .
1 203 GLU 5 12 17 9 52.9 0.8 .
1 204 SER 4 9 15 6 40.0 -0.0 .
1 205 GLN 7 16 41 7 17.1 -1.4 >sigma
1 206 SER 4 11 13 5 38.5 -0.1 .
1 207 TYR 6 12 20 7 35.0 -0.3 .
1 208 LEU 7 20 51 8 15.7 -1.5 >sigma
1 209 VAL 5 19 36 12 33.3 -0.4 .
1 210 GLU 5 11 21 8 38.1 -0.1 .
1 211 ASP 4 7 16 5 31.3 -0.6 .
1 212 LEU 7 16 24 8 33.3 -0.4 .
1 213 GLU 5 6 16 5 31.3 -0.6 .
1 214 ARG 7 8 14 7 50.0 0.6 .
1 215 SER 4 4 3 2 66.7 1.6 >sigma
stop_
save_
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