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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518843 |
2lhf   |
17842 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lhf
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 179
_NOE_completeness_stats.Total_atom_count 2694
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 964
_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 5.5
_NOE_completeness_stats.Constraint_unexpanded_count 333
_NOE_completeness_stats.Constraint_count 333
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1317
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 134
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 199
_NOE_completeness_stats.Constraint_expected_count 1317
_NOE_completeness_stats.Constraint_matched_count 73
_NOE_completeness_stats.Constraint_unmatched_count 126
_NOE_completeness_stats.Constraint_exp_nonobs_count 1244
_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 93 636 26 4.1 -0.7 .
medium-range 11 37 5 13.5 1.0 .
long-range 95 644 42 6.5 -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 8 1 0 0 0 1 0 0 0 0 . 0 12.5 12.5
shell 2.00 2.50 155 6 0 0 3 3 0 0 0 0 . 0 3.9 4.3
shell 2.50 3.00 179 18 0 0 12 5 0 1 0 0 . 0 10.1 7.3
shell 3.00 3.50 378 31 0 0 17 9 4 1 0 0 . 0 8.2 7.8
shell 3.50 4.00 597 17 0 0 0 7 6 4 0 0 . 0 2.8 5.5
shell 4.00 4.50 1134 78 0 0 0 0 38 31 6 3 . 0 6.9 6.2
shell 4.50 5.00 1614 42 0 0 0 0 0 23 17 2 . 0 2.6 4.7
shell 5.00 5.50 2084 6 0 0 0 0 0 0 6 0 . 0 0.3 3.2
shell 5.50 6.00 2396 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3
shell 6.00 6.50 2820 0 0 0 0 0 0 0 0 0 . 0 0.0 1.8
shell 6.50 7.00 3088 0 0 0 0 0 0 0 0 0 . 0 0.0 1.4
shell 7.00 7.50 3393 0 0 0 0 0 0 0 0 0 . 0 0.0 1.1
shell 7.50 8.00 3576 0 0 0 0 0 0 0 0 0 . 0 0.0 0.9
shell 8.00 8.50 3913 0 0 0 0 0 0 0 0 0 . 0 0.0 0.8
shell 8.50 9.00 4173 0 0 0 0 0 0 0 0 0 . 0 0.0 0.7
sums . . 29508 199 0 0 32 25 48 60 29 5 . 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 ALA 3 0 7 0 0.0 -0.9 .
1 2 ASP 4 2 11 1 9.1 0.4 .
1 3 ASN 6 2 14 1 7.1 0.2 .
1 4 PHE 7 4 32 1 3.1 -0.4 .
1 5 VAL 5 6 22 1 4.5 -0.2 .
1 6 GLY 3 5 22 1 4.5 -0.2 .
1 7 LEU 7 3 28 1 3.6 -0.3 .
1 8 THR 4 4 22 1 4.5 -0.2 .
1 9 TRP 10 3 10 1 10.0 0.6 .
1 10 GLY 3 3 12 1 8.3 0.3 .
1 11 GLU 5 2 13 1 7.7 0.2 .
1 12 THR 4 1 10 0 0.0 -0.9 .
1 13 SER 4 1 5 1 20.0 2.0 >sigma
1 14 ASN 6 1 6 1 16.7 1.5 >sigma
1 15 ASN 6 0 7 0 0.0 -0.9 .
1 16 ILE 6 0 8 0 0.0 -0.9 .
1 17 GLN 7 0 10 0 0.0 -0.9 .
1 18 LYS 7 0 10 0 0.0 -0.9 .
1 19 SER 4 0 9 0 0.0 -0.9 .
1 20 LYS 7 0 9 0 0.0 -0.9 .
1 21 SER 4 0 7 0 0.0 -0.9 .
1 22 LEU 7 0 7 0 0.0 -0.9 .
1 23 ASN 6 0 9 0 0.0 -0.9 .
1 24 ARG 7 0 9 0 0.0 -0.9 .
1 25 ASN 6 0 9 0 0.0 -0.9 .
1 26 LEU 7 0 8 0 0.0 -0.9 .
1 27 ASN 6 0 8 0 0.0 -0.9 .
1 28 SER 4 0 8 0 0.0 -0.9 .
1 29 PRO 5 0 8 0 0.0 -0.9 .
1 30 ASN 6 0 8 0 0.0 -0.9 .
1 31 LEU 7 1 7 1 14.3 1.2 >sigma
1 32 ASP 4 2 7 2 28.6 3.2 >sigma
1 33 LYS 7 2 9 2 22.2 2.3 >sigma
1 34 VAL 5 2 10 2 20.0 2.0 >sigma
1 35 ILE 6 2 9 2 22.2 2.3 >sigma
1 36 ASP 4 2 8 2 25.0 2.7 >sigma
1 37 ASN 6 2 8 2 25.0 2.7 >sigma
1 38 THR 4 2 8 2 25.0 2.7 >sigma
1 39 GLY 3 4 10 1 10.0 0.6 .
1 40 THR 4 3 13 1 7.7 0.2 .
1 41 TRP 10 4 8 0 0.0 -0.9 .
1 42 GLY 3 3 11 1 9.1 0.4 .
1 43 ILE 6 4 27 1 3.7 -0.3 .
1 44 ARG 7 3 47 1 2.1 -0.6 .
1 45 ALA 3 4 22 2 9.1 0.4 .
1 46 GLY 3 5 14 2 14.3 1.2 >sigma
1 47 GLN 7 3 15 1 6.7 0.1 .
1 48 GLN 7 6 37 1 2.7 -0.5 .
1 49 PHE 7 4 24 1 4.2 -0.3 .
1 50 GLU 5 2 8 1 12.5 0.9 .
1 51 GLN 7 3 9 2 22.2 2.3 >sigma
1 52 GLY 3 5 15 2 13.3 1.0 >sigma
1 53 ARG 7 4 31 1 3.2 -0.4 .
1 54 TYR 6 4 24 1 4.2 -0.3 .
1 55 TYR 6 3 26 2 7.7 0.2 .
1 56 ALA 3 4 17 2 11.8 0.8 .
1 57 THR 4 3 16 1 6.3 0.0 .
1 58 TYR 6 3 23 1 4.3 -0.2 .
1 59 GLU 5 3 20 1 5.0 -0.1 .
1 60 ASN 6 1 11 0 0.0 -0.9 .
1 61 ILE 6 0 9 0 0.0 -0.9 .
1 62 SER 4 2 8 1 12.5 0.9 .
1 63 ASP 4 1 8 1 12.5 0.9 .
1 64 THR 4 0 10 0 0.0 -0.9 .
1 65 SER 4 0 9 0 0.0 -0.9 .
1 66 SER 4 0 8 0 0.0 -0.9 .
1 67 GLY 3 0 10 0 0.0 -0.9 .
1 68 ASN 6 0 5 0 0.0 -0.9 .
1 69 LYS 7 0 7 0 0.0 -0.9 .
1 70 LEU 7 0 9 0 0.0 -0.9 .
1 71 ARG 7 0 9 0 0.0 -0.9 .
1 72 GLN 7 0 16 0 0.0 -0.9 .
1 73 GLN 7 1 11 1 9.1 0.4 .
1 74 ASN 6 2 22 1 4.5 -0.2 .
1 75 LEU 7 3 15 1 6.7 0.1 .
1 76 LEU 7 3 26 1 3.8 -0.3 .
1 77 GLY 3 4 13 1 7.7 0.2 .
1 78 SER 4 3 15 1 6.7 0.1 .
1 79 TYR 6 2 16 1 6.3 0.0 .
1 80 ASP 4 2 22 1 4.5 -0.2 .
1 81 ALA 3 5 15 1 6.7 0.1 .
1 82 PHE 7 4 51 0 0.0 -0.9 .
1 83 LEU 7 4 20 1 5.0 -0.1 .
1 84 PRO 5 0 18 0 0.0 -0.9 .
1 85 ILE 6 6 22 1 4.5 -0.2 .
1 86 GLY 3 2 6 1 16.7 1.5 >sigma
1 87 ASP 4 4 10 3 30.0 3.4 >sigma
1 88 ASN 6 2 10 2 20.0 2.0 >sigma
1 89 ASN 6 1 13 1 7.7 0.2 .
1 90 THR 4 6 23 3 13.0 1.0 >sigma
1 91 LYS 7 6 54 2 3.7 -0.3 .
1 92 LEU 7 5 30 3 10.0 0.6 .
1 93 PHE 7 5 44 1 2.3 -0.5 .
1 94 GLY 3 5 18 1 5.6 -0.1 .
1 95 GLY 3 5 12 1 8.3 0.3 .
1 96 ALA 3 4 16 1 6.3 0.0 .
1 97 THR 4 4 27 1 3.7 -0.3 .
1 98 LEU 7 5 15 1 6.7 0.1 .
1 99 GLY 3 5 18 1 5.6 -0.1 .
1 100 LEU 7 4 11 1 9.1 0.4 .
1 101 VAL 5 3 20 1 5.0 -0.1 .
1 102 LYS 7 3 12 1 8.3 0.3 .
1 103 LEU 7 2 15 1 6.7 0.1 .
1 104 GLU 5 0 9 0 0.0 -0.9 .
1 105 GLN 7 0 8 0 0.0 -0.9 .
1 106 ASP 4 1 8 1 12.5 0.9 .
1 107 GLY 3 1 7 1 14.3 1.2 >sigma
1 108 LYS 7 0 7 0 0.0 -0.9 .
1 109 GLY 3 0 7 0 0.0 -0.9 .
1 110 PHE 7 0 7 0 0.0 -0.9 .
1 111 LYS 7 0 8 0 0.0 -0.9 .
1 112 ARG 7 0 9 0 0.0 -0.9 .
1 113 ASP 4 0 8 0 0.0 -0.9 .
1 114 SER 4 1 7 1 14.3 1.2 >sigma
1 115 ASP 4 3 9 3 33.3 3.9 >sigma
1 116 VAL 5 2 11 1 9.1 0.4 .
1 117 GLY 3 3 8 1 12.5 0.9 .
1 118 TYR 6 3 9 1 11.1 0.7 .
1 119 ALA 3 1 27 1 3.7 -0.3 .
1 120 ALA 3 3 16 1 6.3 0.0 .
1 121 GLY 3 4 13 1 7.7 0.2 .
1 122 LEU 7 3 24 1 4.2 -0.3 .
1 123 GLN 7 5 25 1 4.0 -0.3 .
1 124 ALA 3 5 18 1 5.6 -0.1 .
1 125 GLY 3 5 20 2 10.0 0.6 .
1 126 ILE 6 6 42 3 7.1 0.2 .
1 127 LEU 7 5 60 2 3.3 -0.4 .
1 128 GLN 7 5 19 1 5.3 -0.1 .
1 129 GLU 5 3 18 0 0.0 -0.9 .
1 130 LEU 7 4 11 1 9.1 0.4 .
1 131 SER 4 3 12 3 25.0 2.7 >sigma
1 132 LYS 7 0 5 0 0.0 -0.9 .
1 133 ASN 6 3 9 2 22.2 2.3 >sigma
1 134 ALA 3 4 14 2 14.3 1.2 >sigma
1 135 SER 4 3 24 1 4.2 -0.3 .
1 136 ILE 6 5 20 1 5.0 -0.1 .
1 137 GLU 5 4 30 1 3.3 -0.4 .
1 138 GLY 3 5 20 1 5.0 -0.1 .
1 139 GLY 3 5 15 1 6.7 0.1 .
1 140 TYR 6 4 17 1 5.9 -0.0 .
1 141 ARG 7 5 41 1 2.4 -0.5 .
1 142 TYR 6 4 19 1 5.3 -0.1 .
1 143 LEU 7 3 25 1 4.0 -0.3 .
1 144 ARG 7 2 13 1 7.7 0.2 .
1 145 THR 4 0 11 0 0.0 -0.9 .
1 146 ASN 6 2 8 1 12.5 0.9 .
1 147 ALA 3 2 8 0 0.0 -0.9 .
1 148 SER 4 0 7 0 0.0 -0.9 .
1 149 THR 4 0 8 0 0.0 -0.9 .
1 150 GLU 5 0 9 0 0.0 -0.9 .
1 151 MET 6 0 10 0 0.0 -0.9 .
1 152 THR 4 0 9 0 0.0 -0.9 .
1 153 PRO 5 0 7 0 0.0 -0.9 .
1 154 HIS 6 0 7 0 0.0 -0.9 .
1 155 GLY 3 0 7 0 0.0 -0.9 .
1 156 GLY 3 0 6 0 0.0 -0.9 .
1 157 ASN 6 0 7 0 0.0 -0.9 .
1 158 LYS 7 0 9 0 0.0 -0.9 .
1 159 LEU 7 0 9 0 0.0 -0.9 .
1 160 GLY 3 0 7 0 0.0 -0.9 .
1 161 SER 4 0 6 0 0.0 -0.9 .
1 162 LEU 7 0 7 0 0.0 -0.9 .
1 163 ASP 4 0 7 0 0.0 -0.9 .
1 164 LEU 7 0 10 0 0.0 -0.9 .
1 165 HIS 6 0 11 0 0.0 -0.9 .
1 166 SER 4 0 9 0 0.0 -0.9 .
1 167 SER 4 1 8 1 12.5 0.9 .
1 168 SER 4 0 7 0 0.0 -0.9 .
1 169 GLN 7 2 11 1 9.1 0.4 .
1 170 PHE 7 4 21 1 4.8 -0.2 .
1 171 TYR 6 4 33 1 3.0 -0.4 .
1 172 LEU 7 4 17 1 5.9 -0.0 .
1 173 GLY 3 4 13 1 7.7 0.2 .
1 174 ALA 3 3 21 1 4.8 -0.2 .
1 175 ASN 6 4 31 2 6.5 0.1 .
1 176 TYR 6 5 16 2 12.5 0.9 .
1 177 LYS 7 3 15 0 0.0 -0.9 .
1 178 PHE 7 4 13 1 7.7 0.2 .
stop_
save_
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