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 |
|
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579641 |
2mhl   |
19637 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mhl
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 192
_NOE_completeness_stats.Total_atom_count 2697
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 826
_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 9.1
_NOE_completeness_stats.Constraint_unexpanded_count 224
_NOE_completeness_stats.Constraint_count 224
_NOE_completeness_stats.Constraint_exp_unfiltered_count 892
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 3
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 221
_NOE_completeness_stats.Constraint_expected_count 892
_NOE_completeness_stats.Constraint_matched_count 81
_NOE_completeness_stats.Constraint_unmatched_count 140
_NOE_completeness_stats.Constraint_exp_nonobs_count 811
_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 92 520 41 7.9 -0.7 .
medium-range 34 56 9 16.1 1.0 .
long-range 95 316 31 9.8 -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 2 1 0 0 0 1 0 0 0 0 . 0 50.0 50.0
shell 2.00 2.50 136 6 0 0 2 2 2 0 0 0 . 0 4.4 5.1
shell 2.50 3.00 152 17 0 0 0 12 4 1 0 0 . 0 11.2 8.3
shell 3.00 3.50 253 33 0 0 3 13 11 3 0 3 . 0 13.0 10.5
shell 3.50 4.00 349 24 0 0 0 10 4 5 2 2 . 1 6.9 9.1
shell 4.00 4.50 864 72 0 0 0 0 8 14 29 20 . 1 8.3 8.7
shell 4.50 5.00 1137 38 0 0 0 0 2 6 11 13 . 6 3.3 6.6
shell 5.00 5.50 1460 18 0 0 0 0 1 0 8 5 . 4 1.2 4.8
shell 5.50 6.00 1635 6 0 0 0 0 0 0 0 2 . 4 0.4 3.6
shell 6.00 6.50 1960 4 0 0 0 0 0 0 0 1 . 3 0.2 2.8
shell 6.50 7.00 2196 2 0 0 0 0 0 0 0 0 . 2 0.1 2.2
shell 7.00 7.50 2470 0 0 0 0 0 0 0 0 0 . 0 0.0 1.8
shell 7.50 8.00 2648 0 0 0 0 0 0 0 0 0 . 0 0.0 1.4
shell 8.00 8.50 2803 0 0 0 0 0 0 0 0 0 . 0 0.0 1.2
shell 8.50 9.00 3142 0 0 0 0 0 0 0 0 0 . 0 0.0 1.0
sums . . 21207 221 0 0 5 38 32 29 50 46 . 21 . .
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 2 0 0.0 -1.0 .
1 2 HIS 6 1 4 1 25.0 1.5 >sigma
1 3 GLU 5 3 4 1 25.0 1.5 >sigma
1 4 ALA 3 5 15 1 6.7 -0.3 .
1 5 GLY 3 3 8 2 25.0 1.5 >sigma
1 6 GLU 5 4 8 2 25.0 1.5 >sigma
1 7 PHE 7 1 9 0 0.0 -1.0 .
1 8 PHE 7 1 16 1 6.3 -0.3 .
1 9 MET 6 2 11 1 9.1 -0.1 .
1 10 ARG 7 1 9 1 11.1 0.1 .
1 11 ALA 3 2 9 1 11.1 0.1 .
1 12 GLY 3 2 7 1 14.3 0.5 .
1 13 SER 4 1 6 0 0.0 -1.0 .
1 14 ALA 3 0 9 0 0.0 -1.0 .
1 15 THR 4 1 9 1 11.1 0.1 .
1 16 VAL 5 1 18 0 0.0 -1.0 .
1 17 ARG 7 1 5 0 0.0 -1.0 .
1 18 PRO 5 0 2 0 0.0 -1.0 .
1 19 THR 4 1 6 1 16.7 0.7 .
1 20 GLU 5 1 6 1 16.7 0.7 .
1 21 GLY 3 1 5 1 20.0 1.0 >sigma
1 22 ALA 3 2 6 2 33.3 2.3 >sigma
1 23 GLY 3 2 6 2 33.3 2.3 >sigma
1 24 GLY 3 1 5 1 20.0 1.0 >sigma
1 25 THR 4 1 6 1 16.7 0.7 .
1 26 LEU 7 2 7 2 28.6 1.9 >sigma
1 27 GLY 3 1 6 1 16.7 0.7 .
1 28 SER 4 1 6 1 16.7 0.7 .
1 29 LEU 7 1 7 1 14.3 0.5 .
1 30 GLY 3 0 6 0 0.0 -1.0 .
1 31 GLY 3 1 7 0 0.0 -1.0 .
1 32 PHE 7 1 6 0 0.0 -1.0 .
1 33 SER 4 1 5 0 0.0 -1.0 .
1 34 VAL 5 0 6 0 0.0 -1.0 .
1 35 THR 4 2 7 0 0.0 -1.0 .
1 36 ASN 6 1 6 0 0.0 -1.0 .
1 37 ASN 6 2 7 0 0.0 -1.0 .
1 38 THR 4 1 5 0 0.0 -1.0 .
1 39 GLN 7 0 6 0 0.0 -1.0 .
1 40 LEU 7 2 6 1 16.7 0.7 .
1 41 GLY 3 2 12 2 16.7 0.7 .
1 42 LEU 7 2 14 1 7.1 -0.3 .
1 43 THR 4 2 16 1 6.3 -0.3 .
1 44 PHE 7 3 15 1 6.7 -0.3 .
1 45 THR 4 4 14 1 7.1 -0.3 .
1 46 TYR 6 3 12 1 8.3 -0.1 .
1 47 MET 6 3 17 1 5.9 -0.4 .
1 48 ALA 3 1 14 1 7.1 -0.3 .
1 49 THR 4 4 13 3 23.1 1.3 >sigma
1 50 ASP 4 4 7 3 42.9 3.3 >sigma
1 51 ASN 6 4 5 2 40.0 3.0 >sigma
1 52 ILE 6 4 12 3 25.0 1.5 >sigma
1 53 GLY 3 2 14 1 7.1 -0.3 .
1 54 VAL 5 2 19 1 5.3 -0.4 .
1 55 GLU 5 2 14 1 7.1 -0.3 .
1 56 LEU 7 3 20 1 5.0 -0.5 .
1 57 LEU 7 4 25 1 4.0 -0.6 .
1 58 ALA 3 6 19 1 5.3 -0.4 .
1 59 ALA 3 4 15 0 0.0 -1.0 .
1 60 THR 4 2 3 0 0.0 -1.0 .
1 61 PRO 5 0 2 0 0.0 -1.0 .
1 62 PHE 7 2 6 0 0.0 -1.0 .
1 63 ARG 7 3 5 0 0.0 -1.0 .
1 64 HIS 6 1 4 0 0.0 -1.0 .
1 65 LYS 7 1 5 0 0.0 -1.0 .
1 66 ILE 6 2 7 0 0.0 -1.0 .
1 67 GLY 3 1 7 1 14.3 0.5 .
1 68 THR 4 2 8 2 25.0 1.5 >sigma
1 69 ARG 7 4 6 1 16.7 0.7 .
1 70 ALA 3 2 9 2 22.2 1.2 >sigma
1 71 THR 4 4 9 2 22.2 1.2 >sigma
1 72 GLY 3 4 10 3 30.0 2.0 >sigma
1 73 ASP 4 2 6 1 16.7 0.7 .
1 74 ILE 6 2 7 1 14.3 0.5 .
1 75 ALA 3 2 6 1 16.7 0.7 .
1 76 THR 4 1 6 1 16.7 0.7 .
1 77 VAL 5 1 7 0 0.0 -1.0 .
1 78 HIS 6 3 6 0 0.0 -1.0 .
1 79 HIS 6 2 5 0 0.0 -1.0 .
1 80 LEU 7 1 6 0 0.0 -1.0 .
1 81 PRO 5 0 0 0 . . .
1 82 PRO 5 0 4 0 0.0 -1.0 .
1 83 THR 4 5 17 1 5.9 -0.4 .
1 84 LEU 7 4 21 0 0.0 -1.0 .
1 85 MET 6 6 12 1 8.3 -0.1 .
1 86 ALA 3 2 16 0 0.0 -1.0 .
1 87 GLN 7 1 10 1 10.0 0.0 .
1 88 TRP 10 3 12 1 8.3 -0.1 .
1 89 TYR 6 0 8 0 0.0 -1.0 .
1 90 PHE 7 3 7 0 0.0 -1.0 .
1 91 GLY 3 1 8 1 12.5 0.3 .
1 92 ASP 4 1 6 1 16.7 0.7 .
1 93 ALA 3 2 7 1 14.3 0.5 .
1 94 SER 4 2 6 2 33.3 2.3 >sigma
1 95 SER 4 3 7 1 14.3 0.5 .
1 96 LYS 7 1 7 1 14.3 0.5 .
1 97 PHE 7 4 10 1 10.0 0.0 .
1 98 ARG 7 4 5 1 20.0 1.0 >sigma
1 99 PRO 5 0 6 0 0.0 -1.0 .
1 100 TYR 6 3 8 2 25.0 1.5 >sigma
1 101 VAL 5 5 16 2 12.5 0.3 .
1 102 GLY 3 1 13 1 7.7 -0.2 .
1 103 ALA 3 2 16 0 0.0 -1.0 .
1 104 GLY 3 4 10 1 10.0 0.0 .
1 105 ILE 6 5 16 0 0.0 -1.0 .
1 106 ASN 6 5 14 1 7.1 -0.3 .
1 107 TYR 6 3 11 0 0.0 -1.0 .
1 108 THR 4 2 13 1 7.7 -0.2 .
1 109 THR 4 3 13 0 0.0 -1.0 .
1 110 PHE 7 0 6 0 0.0 -1.0 .
1 111 PHE 7 0 7 0 0.0 -1.0 .
1 112 ASP 4 2 7 1 14.3 0.5 .
1 113 ASN 6 2 6 1 16.7 0.7 .
1 114 GLY 3 1 6 1 16.7 0.7 .
1 115 PHE 7 1 8 0 0.0 -1.0 .
1 116 ASN 6 3 15 2 13.3 0.4 .
1 117 ASP 4 2 7 0 0.0 -1.0 .
1 118 HIS 6 0 10 0 0.0 -1.0 .
1 119 GLY 3 3 13 1 7.7 -0.2 .
1 120 LYS 7 6 16 3 18.8 0.9 .
1 121 GLU 5 4 9 2 22.2 1.2 >sigma
1 122 ALA 3 6 15 4 26.7 1.7 >sigma
1 123 GLY 3 4 8 2 25.0 1.5 >sigma
1 124 LEU 7 6 15 2 13.3 0.4 .
1 125 SER 4 7 9 2 22.2 1.2 >sigma
1 126 ASP 4 2 6 2 33.3 2.3 >sigma
1 127 LEU 7 5 6 2 33.3 2.3 >sigma
1 128 SER 4 4 7 2 28.6 1.9 >sigma
1 129 LEU 7 3 16 0 0.0 -1.0 .
1 130 LYS 7 4 8 1 12.5 0.3 .
1 131 ASP 4 2 8 0 0.0 -1.0 .
1 132 SER 4 3 11 1 9.1 -0.1 .
1 133 TRP 10 4 8 0 0.0 -1.0 .
1 134 GLY 3 2 9 1 11.1 0.1 .
1 135 ALA 3 1 12 0 0.0 -1.0 .
1 136 ALA 3 5 10 1 10.0 0.0 .
1 137 GLY 3 0 9 0 0.0 -1.0 .
1 138 GLN 7 1 7 1 14.3 0.5 .
1 139 VAL 5 0 13 0 0.0 -1.0 .
1 140 GLY 3 2 12 1 8.3 -0.1 .
1 141 VAL 5 3 12 1 8.3 -0.1 .
1 142 ASP 4 5 10 1 10.0 0.0 .
1 143 TYR 6 5 12 1 8.3 -0.1 .
1 144 LEU 7 4 15 0 0.0 -1.0 .
1 145 ILE 6 1 9 1 11.1 0.1 .
1 146 ASN 6 5 12 3 25.0 1.5 >sigma
1 147 ARG 7 3 7 2 28.6 1.9 >sigma
1 148 ASP 4 3 7 1 14.3 0.5 .
1 149 TRP 10 3 11 1 9.1 -0.1 .
1 150 LEU 7 2 25 1 4.0 -0.6 .
1 151 VAL 5 3 20 1 5.0 -0.5 .
1 152 ASN 6 3 10 1 10.0 0.0 .
1 153 MET 6 5 9 1 11.1 0.1 .
1 154 SER 4 3 12 0 0.0 -1.0 .
1 155 VAL 5 0 9 0 0.0 -1.0 .
1 156 TRP 10 1 6 0 0.0 -1.0 .
1 157 TYR 6 0 6 0 0.0 -1.0 .
1 158 MET 6 0 6 0 0.0 -1.0 .
1 159 ASP 4 0 5 0 0.0 -1.0 .
1 160 ILE 6 0 7 0 0.0 -1.0 .
1 161 ASP 4 1 6 0 0.0 -1.0 .
1 162 THR 4 2 14 1 7.1 -0.3 .
1 163 THR 4 3 11 1 9.1 -0.1 .
1 164 ALA 3 5 19 1 5.3 -0.4 .
1 165 ASN 6 3 8 1 12.5 0.3 .
1 166 TYR 6 4 8 1 12.5 0.3 .
1 167 LYS 7 4 10 1 10.0 0.0 .
1 168 LEU 7 5 11 2 18.2 0.8 .
1 169 GLY 3 5 6 2 33.3 2.3 >sigma
1 170 GLY 3 3 9 2 22.2 1.2 >sigma
1 171 ALA 3 5 11 2 18.2 0.8 .
1 172 GLN 7 1 3 0 0.0 -1.0 .
1 173 GLN 7 4 6 1 16.7 0.7 .
1 174 HIS 6 3 5 1 20.0 1.0 >sigma
1 175 ASP 4 4 7 2 28.6 1.9 >sigma
1 176 SER 4 2 8 0 0.0 -1.0 .
1 177 VAL 5 4 13 1 7.7 -0.2 .
1 178 ARG 7 0 3 0 0.0 -1.0 .
1 179 LEU 7 0 5 0 0.0 -1.0 .
1 180 ASP 4 0 4 0 0.0 -1.0 .
1 181 PRO 5 0 2 0 0.0 -1.0 .
1 182 TRP 10 1 4 0 0.0 -1.0 .
1 183 VAL 5 1 18 0 0.0 -1.0 .
1 184 PHE 7 1 16 1 6.3 -0.3 .
1 185 MET 6 1 13 0 0.0 -1.0 .
1 186 PHE 7 2 12 0 0.0 -1.0 .
1 187 SER 4 3 8 1 12.5 0.3 .
1 188 ALA 3 3 14 1 7.1 -0.3 .
1 189 GLY 3 1 10 1 10.0 0.0 .
1 190 TYR 6 2 9 1 11.1 0.1 .
1 191 ARG 7 3 8 0 0.0 -1.0 .
1 192 PHE 7 2 4 0 0.0 -1.0 .
stop_
save_
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