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 |
|
|
624594 |
5vkv   |
30286 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5vkv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 232
_NOE_completeness_stats.Total_atom_count 3531
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1240
_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 5.6
_NOE_completeness_stats.Constraint_unexpanded_count 151
_NOE_completeness_stats.Constraint_count 151
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1868
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 151
_NOE_completeness_stats.Constraint_expected_count 1868
_NOE_completeness_stats.Constraint_matched_count 105
_NOE_completeness_stats.Constraint_unmatched_count 46
_NOE_completeness_stats.Constraint_exp_nonobs_count 1763
_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 92 973 92 9.5 1.0 >sigma
medium-range 59 755 13 1.7 -0.4 .
long-range 0 140 0 0.0 -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 6 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 66 18 0 0 17 0 0 0 1 0 . 0 27.3 25.0
shell 2.50 3.00 380 74 0 0 55 0 0 15 4 0 . 0 19.5 20.4
shell 3.00 3.50 513 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5
shell 3.50 4.00 903 13 0 0 0 0 0 10 3 0 . 0 1.4 5.6
shell 4.00 4.50 1415 46 0 0 0 0 0 40 6 0 . 0 3.3 4.6
shell 4.50 5.00 2335 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
shell 5.00 5.50 3050 0 0 0 0 0 0 0 0 0 . 0 0.0 1.7
shell 5.50 6.00 3295 0 0 0 0 0 0 0 0 0 . 0 0.0 1.3
shell 6.00 6.50 3681 0 0 0 0 0 0 0 0 0 . 0 0.0 1.0
shell 6.50 7.00 3747 0 0 0 0 0 0 0 0 0 . 0 0.0 0.8
shell 7.00 7.50 3813 0 0 0 0 0 0 0 0 0 . 0 0.0 0.7
shell 7.50 8.00 4567 0 0 0 0 0 0 0 0 0 . 0 0.0 0.5
shell 8.00 8.50 4791 0 0 0 0 0 0 0 0 0 . 0 0.0 0.5
shell 8.50 9.00 5030 0 0 0 0 0 0 0 0 0 . 0 0.0 0.4
sums . . 37592 151 0 0 72 0 0 65 14 0 . 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 MET 6 0 3 0 0.0 -0.9 .
1 2 SER 4 0 7 0 0.0 -0.9 .
1 3 LEU 7 0 9 0 0.0 -0.9 .
1 4 SER 4 0 11 0 0.0 -0.9 .
1 5 LEU 7 0 14 0 0.0 -0.9 .
1 6 THR 4 2 14 1 7.1 0.3 .
1 7 ALA 3 3 18 2 11.1 1.0 >sigma
1 8 ALA 3 4 26 2 7.7 0.4 .
1 9 PHE 7 4 23 3 13.0 1.4 >sigma
1 10 LEU 7 2 21 1 4.8 -0.1 .
1 11 ALA 3 3 20 2 10.0 0.8 .
1 12 GLY 3 3 21 2 9.5 0.8 .
1 13 VAL 5 4 19 2 10.5 0.9 .
1 14 LEU 7 3 21 2 9.5 0.8 .
1 15 SER 4 3 16 1 6.3 0.2 .
1 16 PHE 7 2 18 2 11.1 1.0 >sigma
1 17 LEU 7 3 18 2 11.1 1.0 >sigma
1 18 SER 4 2 17 2 11.8 1.2 >sigma
1 19 PRO 5 0 16 0 0.0 -0.9 .
1 20 CYS 4 0 16 0 0.0 -0.9 .
1 21 VAL 5 0 12 0 0.0 -0.9 .
1 22 LEU 7 0 15 0 0.0 -0.9 .
1 23 PRO 5 0 14 0 0.0 -0.9 .
1 24 LEU 7 0 15 0 0.0 -0.9 .
1 25 VAL 5 0 20 0 0.0 -0.9 .
1 26 PRO 5 0 19 0 0.0 -0.9 .
1 27 THR 4 1 15 0 0.0 -0.9 .
1 28 TYR 6 2 13 1 7.7 0.4 .
1 29 LEU 7 3 16 2 12.5 1.3 >sigma
1 30 PHE 7 4 15 2 13.3 1.4 >sigma
1 31 TYR 6 2 14 2 14.3 1.6 >sigma
1 32 LEU 7 2 15 1 6.7 0.2 .
1 33 GLY 3 0 10 0 0.0 -0.9 .
1 34 GLY 3 0 9 0 0.0 -0.9 .
1 35 ALA 3 0 6 0 0.0 -0.9 .
1 36 ARG 7 0 6 0 0.0 -0.9 .
1 37 GLY 3 0 6 0 0.0 -0.9 .
1 38 ARG 7 0 19 0 0.0 -0.9 .
1 39 PRO 5 0 17 0 0.0 -0.9 .
1 40 LEU 7 2 17 1 5.9 0.1 .
1 41 PHE 7 2 21 2 9.5 0.8 .
1 42 ASN 6 4 15 2 13.3 1.4 >sigma
1 43 ALA 3 2 19 2 10.5 0.9 .
1 44 LEU 7 4 17 2 11.8 1.2 >sigma
1 45 PHE 7 2 19 2 10.5 0.9 .
1 46 PHE 7 2 25 1 4.0 -0.2 .
1 47 ILE 6 1 25 0 0.0 -0.9 .
1 48 LEU 7 2 17 1 5.9 0.1 .
1 49 GLY 3 3 14 2 14.3 1.6 >sigma
1 50 PHE 7 3 27 1 3.7 -0.3 .
1 51 GLY 3 0 15 0 0.0 -0.9 .
1 52 ALA 3 2 16 1 6.3 0.2 .
1 53 VAL 5 2 25 1 4.0 -0.2 .
1 54 PHE 7 0 26 0 0.0 -0.9 .
1 55 PHE 7 2 16 1 6.3 0.2 .
1 56 LEU 7 1 21 1 4.8 -0.1 .
1 57 LEU 7 0 25 0 0.0 -0.9 .
1 58 GLY 3 1 17 1 5.9 0.1 .
1 59 LEU 7 1 15 1 6.7 0.2 .
1 60 PRO 5 0 23 0 0.0 -0.9 .
1 61 PHE 7 0 36 0 0.0 -0.9 .
1 62 THR 4 0 10 0 0.0 -0.9 .
1 63 LEU 7 0 14 0 0.0 -0.9 .
1 64 LEU 7 0 31 0 0.0 -0.9 .
1 65 GLY 3 1 13 1 7.7 0.4 .
1 66 GLY 3 1 14 1 7.1 0.3 .
1 67 LEU 7 1 17 1 5.9 0.1 .
1 68 LEU 7 1 20 1 5.0 -0.1 .
1 69 PHE 7 0 14 0 0.0 -0.9 .
1 70 GLU 5 0 13 0 0.0 -0.9 .
1 71 HIS 6 0 7 0 0.0 -0.9 .
1 72 ARG 7 0 7 0 0.0 -0.9 .
1 73 GLN 7 0 10 0 0.0 -0.9 .
1 74 THR 4 0 13 0 0.0 -0.9 .
1 75 LEU 7 1 16 1 6.3 0.2 .
1 76 ALA 3 1 12 1 8.3 0.5 .
1 77 ARG 7 2 20 1 5.0 -0.1 .
1 78 VAL 5 3 24 2 8.3 0.5 .
1 79 GLY 3 3 15 1 6.7 0.2 .
1 80 GLY 3 2 18 1 5.6 0.0 .
1 81 VAL 5 3 29 1 3.4 -0.3 .
1 82 VAL 5 2 31 1 3.2 -0.4 .
1 83 LEU 7 2 28 1 3.6 -0.3 .
1 84 VAL 5 2 24 0 0.0 -0.9 .
1 85 LEU 7 1 25 1 4.0 -0.2 .
1 86 PHE 7 3 24 2 8.3 0.5 .
1 87 GLY 3 3 16 2 12.5 1.3 >sigma
1 88 LEU 7 3 21 3 14.3 1.6 >sigma
1 89 TYR 6 4 19 3 15.8 1.9 >sigma
1 90 MET 6 3 16 3 18.8 2.4 >sigma
1 91 LEU 7 3 23 3 13.0 1.4 >sigma
1 92 GLY 3 2 9 2 22.2 3.0 >sigma
1 93 LEU 7 1 18 1 5.6 0.0 .
1 94 ARG 7 0 9 0 0.0 -0.9 .
1 95 PRO 5 0 11 0 0.0 -0.9 .
1 96 ARG 7 0 9 0 0.0 -0.9 .
1 97 TRP 10 0 9 0 0.0 -0.9 .
1 98 GLY 3 0 7 0 0.0 -0.9 .
1 99 VAL 5 0 8 0 0.0 -0.9 .
1 100 SER 4 0 8 0 0.0 -0.9 .
1 101 LEU 7 0 7 0 0.0 -0.9 .
1 102 ARG 7 0 8 0 0.0 -0.9 .
1 103 TYR 6 0 8 0 0.0 -0.9 .
1 104 GLU 5 0 8 0 0.0 -0.9 .
1 105 GLY 3 0 7 0 0.0 -0.9 .
1 106 GLU 5 0 7 0 0.0 -0.9 .
1 107 THR 4 0 13 0 0.0 -0.9 .
1 108 SER 4 0 10 0 0.0 -0.9 .
1 109 ARG 7 0 11 0 0.0 -0.9 .
1 110 PRO 5 0 20 0 0.0 -0.9 .
1 111 LEU 7 1 15 1 6.7 0.2 .
1 112 GLY 3 2 11 2 18.2 2.3 >sigma
1 113 ALA 3 2 13 1 7.7 0.4 .
1 114 PHE 7 1 15 1 6.7 0.2 .
1 115 LEU 7 3 15 2 13.3 1.4 >sigma
1 116 LEU 7 2 18 1 5.6 0.0 .
1 117 GLY 3 3 18 3 16.7 2.0 >sigma
1 118 ALA 3 2 13 1 7.7 0.4 .
1 119 THR 4 2 18 2 11.1 1.0 >sigma
1 120 LEU 7 2 15 2 13.3 1.4 >sigma
1 121 ALA 3 2 17 2 11.8 1.2 >sigma
1 122 LEU 7 0 13 0 0.0 -0.9 .
1 123 GLY 3 0 14 0 0.0 -0.9 .
1 124 TRP 10 0 7 0 0.0 -0.9 .
1 125 THR 4 0 16 0 0.0 -0.9 .
1 126 PRO 5 0 17 0 0.0 -0.9 .
1 127 CYS 4 1 18 1 5.6 0.0 .
1 128 ILE 6 0 27 0 0.0 -0.9 .
1 129 GLY 3 1 12 1 8.3 0.5 .
1 130 PRO 5 0 15 0 0.0 -0.9 .
1 131 ILE 6 1 27 0 0.0 -0.9 .
1 132 LEU 7 0 29 0 0.0 -0.9 .
1 133 GLY 3 3 13 1 7.7 0.4 .
1 134 ALA 3 2 13 2 15.4 1.8 >sigma
1 135 ILE 6 2 25 1 4.0 -0.2 .
1 136 LEU 7 0 27 0 0.0 -0.9 .
1 137 THR 4 0 12 0 0.0 -0.9 .
1 138 LEU 7 0 17 0 0.0 -0.9 .
1 139 THR 4 0 17 0 0.0 -0.9 .
1 140 ALA 3 0 16 0 0.0 -0.9 .
1 141 VAL 5 0 14 0 0.0 -0.9 .
1 142 GLY 3 0 9 0 0.0 -0.9 .
1 143 GLY 3 0 9 0 0.0 -0.9 .
1 144 GLY 3 0 11 0 0.0 -0.9 .
1 145 VAL 5 0 14 0 0.0 -0.9 .
1 146 GLY 3 1 15 1 6.7 0.2 .
1 147 PHE 7 2 18 1 5.6 0.0 .
1 148 LEU 7 2 18 1 5.6 0.0 .
1 149 LEU 7 3 20 1 5.0 -0.1 .
1 150 ALA 3 2 21 1 4.8 -0.1 .
1 151 TYR 6 4 26 2 7.7 0.4 .
1 152 ILE 6 3 22 2 9.1 0.7 .
1 153 LEU 7 4 20 2 10.0 0.8 .
1 154 GLY 3 3 18 2 11.1 1.0 >sigma
1 155 LEU 7 4 25 2 8.0 0.5 .
1 156 ALA 3 2 25 2 8.0 0.5 .
1 157 VAL 5 3 22 1 4.5 -0.1 .
1 158 PRO 5 0 26 0 0.0 -0.9 .
1 159 PHE 7 3 22 1 4.5 -0.1 .
1 160 PHE 7 2 23 2 8.7 0.6 .
1 161 VAL 5 3 24 2 8.3 0.5 .
1 162 VAL 5 3 29 2 6.9 0.3 .
1 163 ALA 3 3 20 2 10.0 0.8 .
1 164 LEU 7 3 13 2 15.4 1.8 >sigma
1 165 PHE 7 2 17 1 5.9 0.1 .
1 166 ALA 3 0 21 0 0.0 -0.9 .
1 167 ASP 4 0 15 0 0.0 -0.9 .
1 168 ARG 7 0 12 0 0.0 -0.9 .
1 169 ILE 6 2 21 1 4.8 -0.1 .
1 170 LYS 7 1 17 1 5.9 0.1 .
1 171 GLY 3 3 10 1 10.0 0.8 .
1 172 TRP 10 2 13 2 15.4 1.8 >sigma
1 173 LEU 7 3 16 2 12.5 1.3 >sigma
1 174 ARG 7 2 12 2 16.7 2.0 >sigma
1 175 ARG 7 1 10 1 10.0 0.8 .
1 176 ALA 3 0 14 0 0.0 -0.9 .
1 177 GLY 3 0 6 0 0.0 -0.9 .
1 178 ARG 7 0 11 0 0.0 -0.9 .
1 179 ILE 6 0 20 0 0.0 -0.9 .
1 180 SER 4 0 14 0 0.0 -0.9 .
1 181 HIS 6 0 13 0 0.0 -0.9 .
1 182 TYR 6 2 21 2 9.5 0.8 .
1 183 VAL 5 1 21 1 4.8 -0.1 .
1 184 GLU 5 3 19 3 15.8 1.9 >sigma
1 185 VAL 5 3 19 2 10.5 0.9 .
1 186 LEU 7 3 21 3 14.3 1.6 >sigma
1 187 ALA 3 3 15 2 13.3 1.4 >sigma
1 188 GLY 3 2 14 2 14.3 1.6 >sigma
1 189 VAL 5 3 23 2 8.7 0.6 .
1 190 VAL 5 2 30 2 6.7 0.2 .
1 191 LEU 7 2 20 1 5.0 -0.1 .
1 192 VAL 5 1 23 1 4.3 -0.2 .
1 193 LEU 7 3 28 2 7.1 0.3 .
1 194 VAL 5 3 27 2 7.4 0.4 .
1 195 GLY 3 3 20 2 10.0 0.8 .
1 196 VAL 5 3 20 2 10.0 0.8 .
1 197 LEU 7 2 20 2 10.0 0.8 .
1 198 LEU 7 1 22 1 4.5 -0.1 .
1 199 PHE 7 0 21 0 0.0 -0.9 .
1 200 THR 4 1 12 1 8.3 0.5 .
1 201 GLY 3 1 11 1 9.1 0.7 .
1 202 THR 4 0 8 0 0.0 -0.9 .
1 203 PHE 7 0 9 0 0.0 -0.9 .
1 204 THR 4 0 12 0 0.0 -0.9 .
1 205 ALA 3 0 11 0 0.0 -0.9 .
1 206 LEU 7 1 17 1 5.9 0.1 .
1 207 ASN 6 2 14 1 7.1 0.3 .
1 208 THR 4 0 13 0 0.0 -0.9 .
1 209 PHE 7 1 18 0 0.0 -0.9 .
1 210 PHE 7 0 20 0 0.0 -0.9 .
1 211 LEU 7 2 17 2 11.8 1.2 >sigma
1 212 ARG 7 3 16 3 18.8 2.4 >sigma
1 213 ILE 6 3 28 3 10.7 1.0 .
1 214 THR 4 2 15 2 13.3 1.4 >sigma
1 215 PRO 5 0 24 0 0.0 -0.9 .
1 216 GLU 5 0 11 0 0.0 -0.9 .
1 217 TRP 10 0 15 0 0.0 -0.9 .
1 218 LEU 7 2 31 2 6.5 0.2 .
1 219 GLN 7 3 19 3 15.8 1.9 >sigma
1 220 ARG 7 3 13 3 23.1 3.2 >sigma
1 221 TYR 6 3 14 3 21.4 2.9 >sigma
1 222 LEU 7 1 15 1 6.7 0.2 .
1 223 PRO 5 0 10 0 0.0 -0.9 .
1 224 SER 4 0 4 0 0.0 -0.9 .
stop_
save_
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