NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
373554 |
1ds9   |
4265 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ds9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 17
_NOE_completeness_stats.Residue_count 198
_NOE_completeness_stats.Total_atom_count 3161
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1109
_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 27.5
_NOE_completeness_stats.Constraint_unexpanded_count 2356
_NOE_completeness_stats.Constraint_count 2356
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3190
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 208
_NOE_completeness_stats.Constraint_intraresidue_count 342
_NOE_completeness_stats.Constraint_surplus_count 210
_NOE_completeness_stats.Constraint_observed_count 1596
_NOE_completeness_stats.Constraint_expected_count 3056
_NOE_completeness_stats.Constraint_matched_count 841
_NOE_completeness_stats.Constraint_unmatched_count 755
_NOE_completeness_stats.Constraint_exp_nonobs_count 2215
_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 675 879 418 47.6 1.0 .
medium-range 417 775 185 23.9 -0.3 .
long-range 504 1402 238 17.0 -0.7 .
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 38 16 0 0 0 1 2 1 1 1 . 10 42.1 42.1
shell 2.00 2.50 284 105 0 0 15 12 18 20 6 18 . 16 37.0 37.6
shell 2.50 3.00 558 225 0 3 24 41 28 15 19 53 . 42 40.3 39.3
shell 3.00 3.50 759 218 0 0 4 13 30 27 19 61 . 64 28.7 34.4
shell 3.50 4.00 1417 277 0 0 1 12 19 37 27 95 . 86 19.5 27.5
shell 4.00 4.50 2137 358 0 0 0 0 21 42 55 133 . 107 16.8 23.1
shell 4.50 5.00 2960 185 0 0 0 0 0 17 17 52 . 99 6.3 17.0
shell 5.00 5.50 3696 125 0 0 0 0 0 1 8 38 . 78 3.4 12.7
shell 5.50 6.00 4239 56 0 0 0 0 0 0 1 8 . 47 1.3 9.7
shell 6.00 6.50 4733 20 0 0 0 0 0 0 0 0 . 20 0.4 7.6
shell 6.50 7.00 5157 10 0 0 0 0 0 0 0 0 . 10 0.2 6.1
shell 7.00 7.50 5657 1 0 0 0 0 0 0 0 0 . 1 0.0 5.0
shell 7.50 8.00 6488 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.00 8.50 6746 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.50 9.00 7169 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 52038 1596 0 3 44 79 118 160 153 459 . 580 . .
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 MET 6 4 5 2 40.0 0.5 .
1 2 ALA 3 7 28 3 10.7 -1.2 >sigma
1 3 LYS 7 7 40 5 12.5 -1.1 >sigma
1 4 ALA 3 13 29 5 17.2 -0.8 .
1 5 THR 4 12 19 6 31.6 0.0 .
1 6 THR 4 12 25 6 24.0 -0.4 .
1 7 ILE 6 13 49 9 18.4 -0.8 .
1 8 LYS 7 15 22 9 40.9 0.6 .
1 9 ASP 4 12 28 10 35.7 0.3 .
1 10 ALA 3 22 31 11 35.5 0.3 .
1 11 ILE 6 33 50 19 38.0 0.4 .
1 12 ARG 7 19 23 13 56.5 1.5 >sigma
1 13 ILE 6 30 56 19 33.9 0.2 .
1 14 PHE 7 41 55 17 30.9 -0.0 .
1 15 GLU 5 26 25 15 60.0 1.8 >sigma
1 16 GLU 5 15 13 10 76.9 2.8 >sigma
1 17 ARG 7 23 31 13 41.9 0.7 .
1 18 LYS 7 31 56 17 30.4 -0.0 .
1 19 SER 4 11 12 4 33.3 0.1 .
1 20 VAL 5 44 46 23 50.0 1.1 >sigma
1 21 VAL 5 14 9 4 44.4 0.8 .
1 22 ALA 3 17 30 9 30.0 -0.1 .
1 23 THR 4 11 15 6 40.0 0.5 .
1 24 GLU 5 12 24 7 29.2 -0.1 .
1 25 ALA 3 11 18 5 27.8 -0.2 .
1 26 GLU 5 12 29 7 24.1 -0.4 .
1 27 LYS 7 12 20 7 35.0 0.2 .
1 28 VAL 5 29 43 15 34.9 0.2 .
1 29 GLU 5 1 11 1 9.1 -1.3 >sigma
1 30 LEU 7 17 54 12 22.2 -0.5 .
1 31 HIS 6 8 29 5 17.2 -0.8 .
1 32 GLY 3 12 18 3 16.7 -0.9 .
1 33 MET 6 6 37 3 8.1 -1.4 >sigma
1 34 ILE 6 10 51 8 15.7 -0.9 .
1 35 PRO 5 1 28 0 0.0 -1.9 >sigma
1 36 PRO 5 13 23 9 39.1 0.5 .
1 37 ILE 6 10 44 3 6.8 -1.5 >sigma
1 38 GLU 5 11 22 7 31.8 0.1 .
1 39 LYS 7 20 16 9 56.3 1.5 >sigma
1 40 MET 6 16 29 6 20.7 -0.6 .
1 41 ASP 4 13 18 5 27.8 -0.2 .
1 42 ALA 3 11 32 9 28.1 -0.2 .
1 43 THR 4 15 31 9 29.0 -0.1 .
1 44 LEU 7 21 25 7 28.0 -0.2 .
1 45 SER 4 18 21 10 47.6 1.0 >sigma
1 46 THR 4 20 31 18 58.1 1.6 >sigma
1 47 LEU 7 13 38 9 23.7 -0.4 .
1 48 LYS 7 9 14 7 50.0 1.1 >sigma
1 49 ALA 3 8 19 5 26.3 -0.3 .
1 50 CYS 4 16 15 6 40.0 0.5 .
1 51 LYS 7 12 31 8 25.8 -0.3 .
1 52 HIS 6 18 31 12 38.7 0.5 .
1 53 LEU 7 8 48 4 8.3 -1.4 >sigma
1 54 ALA 3 11 26 9 34.6 0.2 .
1 55 LEU 7 16 42 7 16.7 -0.9 .
1 56 SER 4 16 19 11 57.9 1.6 >sigma
1 57 THR 4 21 20 9 45.0 0.8 .
1 58 ASN 6 9 31 3 9.7 -1.3 >sigma
1 59 ASN 6 7 30 3 10.0 -1.3 >sigma
1 60 ILE 6 11 32 5 15.6 -0.9 .
1 61 GLU 5 11 16 5 31.3 0.0 .
1 62 LYS 7 6 25 4 16.0 -0.9 .
1 63 ILE 6 13 38 5 13.2 -1.1 >sigma
1 64 SER 4 14 16 7 43.8 0.8 .
1 65 SER 4 10 24 6 25.0 -0.4 .
1 66 LEU 7 15 30 7 23.3 -0.5 .
1 67 SER 4 16 20 10 50.0 1.1 >sigma
1 68 GLY 3 12 27 5 18.5 -0.8 .
1 69 MET 6 8 31 5 16.1 -0.9 .
1 70 GLU 5 5 28 3 10.7 -1.2 >sigma
1 71 ASN 6 13 23 7 30.4 -0.0 .
1 72 LEU 7 8 44 5 11.4 -1.2 >sigma
1 73 ARG 7 11 29 5 17.2 -0.8 .
1 74 ILE 6 21 45 9 20.0 -0.7 .
1 75 LEU 7 10 53 5 9.4 -1.3 >sigma
1 76 SER 4 18 22 10 45.5 0.9 .
1 77 LEU 7 26 57 8 14.0 -1.0 >sigma
1 78 GLY 3 14 18 10 55.6 1.5 >sigma
1 79 ARG 7 23 30 14 46.7 0.9 .
1 80 ASN 6 11 44 8 18.2 -0.8 .
1 81 LEU 7 16 34 5 14.7 -1.0 .
1 82 ILE 6 11 34 2 5.9 -1.5 >sigma
1 83 LYS 7 6 14 3 21.4 -0.6 .
1 84 LYS 7 10 12 5 41.7 0.6 .
1 85 ILE 6 14 42 9 21.4 -0.6 .
1 86 GLU 5 14 15 9 60.0 1.8 >sigma
1 87 ASN 6 15 37 11 29.7 -0.1 .
1 88 LEU 7 14 49 7 14.3 -1.0 >sigma
1 89 ASP 4 29 21 9 42.9 0.7 .
1 90 ALA 3 15 30 7 23.3 -0.5 .
1 91 VAL 5 14 39 10 25.6 -0.3 .
1 92 ALA 3 11 36 9 25.0 -0.4 .
1 93 ASP 4 15 17 9 52.9 1.3 >sigma
1 94 THR 4 13 22 10 45.5 0.9 .
1 95 LEU 7 9 65 5 7.7 -1.4 >sigma
1 96 GLU 5 17 29 9 31.0 0.0 .
1 97 GLU 5 11 31 7 22.6 -0.5 .
1 98 LEU 7 14 61 5 8.2 -1.4 >sigma
1 99 TRP 10 18 41 9 22.0 -0.5 .
1 100 ILE 6 16 56 9 16.1 -0.9 .
1 101 SER 4 19 17 9 52.9 1.3 >sigma
1 102 TYR 6 34 33 15 45.5 0.9 .
1 103 ASN 6 11 42 5 11.9 -1.2 >sigma
1 104 GLN 7 10 38 5 13.2 -1.1 >sigma
1 105 ILE 6 11 47 7 14.9 -1.0 .
1 106 ALA 3 12 12 8 66.7 2.2 >sigma
1 107 SER 4 15 21 5 23.8 -0.4 .
1 108 LEU 7 8 29 5 17.2 -0.8 .
1 109 SER 4 9 19 6 31.6 0.0 .
1 110 GLY 3 8 34 5 14.7 -1.0 .
1 111 ILE 6 16 65 11 16.9 -0.8 .
1 112 GLU 5 12 33 8 24.2 -0.4 .
1 113 LYS 7 16 32 4 12.5 -1.1 >sigma
1 114 LEU 7 14 60 11 18.3 -0.8 .
1 115 VAL 5 20 53 13 24.5 -0.4 .
1 116 ASN 6 15 22 8 36.4 0.3 .
1 117 LEU 7 11 48 3 6.3 -1.5 >sigma
1 118 ARG 7 16 29 9 31.0 0.0 .
1 119 VAL 5 34 39 20 51.3 1.2 >sigma
1 120 LEU 7 16 44 8 18.2 -0.8 .
1 121 TYR 6 25 34 12 35.3 0.3 .
1 122 MET 6 10 47 7 14.9 -1.0 .
1 123 SER 4 18 14 6 42.9 0.7 .
1 124 ASN 6 29 17 8 47.1 1.0 .
1 125 ASN 6 10 41 5 12.2 -1.1 >sigma
1 126 LYS 7 7 38 4 10.5 -1.2 >sigma
1 127 ILE 6 17 64 12 18.8 -0.7 .
1 128 THR 4 22 28 11 39.3 0.5 .
1 129 ASN 6 24 26 10 38.5 0.5 .
1 130 TRP 10 26 49 17 34.7 0.2 .
1 131 GLY 3 5 11 4 36.4 0.3 .
1 132 GLU 5 6 26 3 11.5 -1.2 >sigma
1 133 ILE 6 27 70 17 24.3 -0.4 .
1 134 ASP 4 14 25 8 32.0 0.1 .
1 135 LYS 7 11 19 8 42.1 0.7 .
1 136 LEU 7 14 29 10 34.5 0.2 .
1 137 ALA 3 16 34 8 23.5 -0.4 .
1 138 ALA 3 10 28 6 21.4 -0.6 .
1 139 LEU 7 15 34 7 20.6 -0.6 .
1 140 ASP 4 10 7 4 57.1 1.6 >sigma
1 141 LYS 7 7 23 3 13.0 -1.1 >sigma
1 142 LEU 7 11 54 3 5.6 -1.5 >sigma
1 143 GLU 5 14 22 5 22.7 -0.5 .
1 144 ASP 4 24 21 13 61.9 1.9 >sigma
1 145 LEU 7 14 44 5 11.4 -1.2 >sigma
1 146 LEU 7 38 43 13 30.2 -0.0 .
1 147 LEU 7 19 50 7 14.0 -1.0 >sigma
1 148 ALA 3 14 17 5 29.4 -0.1 .
1 149 GLY 3 15 12 4 33.3 0.1 .
1 150 ASN 6 6 39 2 5.1 -1.6 >sigma
1 151 PRO 5 13 32 6 18.8 -0.7 .
1 152 LEU 7 61 68 35 51.5 1.2 >sigma
1 153 TYR 6 26 40 14 35.0 0.2 .
1 154 ASN 6 26 30 11 36.7 0.3 .
1 155 ASP 4 16 15 10 66.7 2.2 >sigma
1 156 TYR 6 27 33 11 33.3 0.1 .
1 157 LYS 7 9 36 7 19.4 -0.7 .
1 158 GLU 5 16 23 6 26.1 -0.3 .
1 159 ASN 6 10 11 6 54.5 1.4 >sigma
1 160 ASN 6 14 23 6 26.1 -0.3 .
1 161 ALA 3 23 32 16 50.0 1.1 >sigma
1 162 THR 4 27 34 13 38.2 0.4 .
1 163 SER 4 14 24 11 45.8 0.9 .
1 164 GLU 5 37 23 19 82.6 3.1 >sigma
1 165 TYR 6 31 38 13 34.2 0.2 .
1 166 ARG 7 26 58 14 24.1 -0.4 .
1 167 ILE 6 41 58 29 50.0 1.1 >sigma
1 168 GLU 5 15 23 11 47.8 1.0 >sigma
1 169 VAL 5 12 57 5 8.8 -1.3 >sigma
1 170 VAL 5 30 38 14 36.8 0.4 .
1 171 LYS 7 36 43 21 48.8 1.1 >sigma
1 172 ARG 7 11 12 6 50.0 1.1 >sigma
1 173 LEU 7 6 22 4 18.2 -0.8 .
1 174 PRO 5 4 15 3 20.0 -0.7 .
1 175 ASN 6 6 18 5 27.8 -0.2 .
1 176 LEU 7 12 43 9 20.9 -0.6 .
1 177 LYS 7 16 12 7 58.3 1.6 >sigma
1 178 LYS 7 23 24 13 54.2 1.4 >sigma
1 179 LEU 7 12 60 3 5.0 -1.6 >sigma
1 180 ASP 4 14 25 5 20.0 -0.7 .
1 181 GLY 3 16 22 6 27.3 -0.2 .
1 182 MET 6 5 22 3 13.6 -1.0 >sigma
1 183 PRO 5 12 36 5 13.9 -1.0 >sigma
1 184 VAL 5 13 36 7 19.4 -0.7 .
1 185 ASP 4 10 12 6 50.0 1.1 >sigma
1 186 VAL 5 15 11 5 45.5 0.9 .
1 187 ASP 4 15 19 10 52.6 1.3 >sigma
1 188 GLU 5 19 34 11 32.4 0.1 .
1 189 ARG 7 23 15 8 53.3 1.3 >sigma
1 190 GLU 5 22 20 11 55.0 1.4 >sigma
1 191 GLN 7 29 28 17 60.7 1.8 >sigma
1 192 ALA 3 31 38 20 52.6 1.3 >sigma
1 193 ASN 6 32 28 16 57.1 1.6 >sigma
1 194 VAL 5 25 21 14 66.7 2.2 >sigma
1 195 ALA 3 29 25 18 72.0 2.5 >sigma
1 196 ARG 7 30 27 11 40.7 0.6 .
1 197 GLY 3 9 9 3 33.3 0.1 .
1 198 GLY 3 5 4 1 25.0 -0.4 .
stop_
save_
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