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 |
|
|
554530 |
2lr1   |
18340 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lr1
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 213
_NOE_completeness_stats.Total_atom_count 3376
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1200
_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 1.5
_NOE_completeness_stats.Constraint_unexpanded_count 487
_NOE_completeness_stats.Constraint_count 494
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2642
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 293
_NOE_completeness_stats.Constraint_intraresidue_count 70
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 130
_NOE_completeness_stats.Constraint_expected_count 2642
_NOE_completeness_stats.Constraint_matched_count 39
_NOE_completeness_stats.Constraint_unmatched_count 91
_NOE_completeness_stats.Constraint_exp_nonobs_count 2603
_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 42 1072 35 3.3 1.0 >sigma
medium-range 34 833 4 0.5 -0.4 .
long-range 0 737 0 0.0 -0.6 .
intermolecular 54 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 35 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 217 2 0 0 0 0 1 1 0 0 . 0 0.9 0.8
shell 2.50 3.00 490 11 0 0 0 0 6 4 1 0 . 0 2.2 1.8
shell 3.00 3.50 716 11 0 0 0 0 5 2 4 0 . 0 1.5 1.6
shell 3.50 4.00 1184 15 0 0 0 0 6 1 4 3 . 1 1.3 1.5
shell 4.00 4.50 1735 8 0 0 0 0 3 1 1 3 . 0 0.5 1.1
shell 4.50 5.00 2474 5 0 0 0 0 2 0 1 1 . 1 0.2 0.8
shell 5.00 5.50 3128 6 0 0 0 0 1 2 2 0 . 1 0.2 0.6
shell 5.50 6.00 3834 6 0 0 0 0 1 2 1 1 . 1 0.2 0.5
shell 6.00 6.50 4072 3 0 0 0 0 0 1 1 0 . 1 0.1 0.4
shell 6.50 7.00 4396 2 0 0 0 0 0 0 1 0 . 1 0.0 0.3
shell 7.00 7.50 4828 5 0 0 0 0 2 0 1 1 . 1 0.1 0.3
shell 7.50 8.00 5379 0 0 0 0 0 0 0 0 0 . 0 0.0 0.2
shell 8.00 8.50 5946 1 0 0 0 0 0 0 1 0 . 0 0.0 0.2
shell 8.50 9.00 6340 0 0 0 0 0 0 0 0 0 . 0 0.0 0.2
sums . . 44774 75 0 0 0 0 27 14 18 9 . 7 . .
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 5 0 0.0 -0.3 .
1 2 ASP 4 0 12 0 0.0 -0.3 .
1 3 GLY 3 0 7 0 0.0 -0.3 .
1 4 SER 4 0 8 0 0.0 -0.3 .
1 5 GLY 3 0 8 0 0.0 -0.3 .
1 6 GLU 5 0 7 0 0.0 -0.3 .
1 7 GLN 7 0 7 0 0.0 -0.3 .
1 8 PRO 5 0 7 0 0.0 -0.3 .
1 9 ARG 7 0 6 0 0.0 -0.3 .
1 10 GLY 3 0 6 0 0.0 -0.3 .
1 11 GLY 3 0 6 0 0.0 -0.3 .
1 12 GLY 3 0 6 0 0.0 -0.3 .
1 13 PRO 5 0 12 0 0.0 -0.3 .
1 14 THR 4 0 11 0 0.0 -0.3 .
1 15 SER 4 0 7 0 0.0 -0.3 .
1 16 SER 4 0 16 0 0.0 -0.3 .
1 17 GLU 5 0 14 0 0.0 -0.3 .
1 18 GLN 7 0 12 0 0.0 -0.3 .
1 19 ILE 6 0 52 0 0.0 -0.3 .
1 20 MET 6 0 26 0 0.0 -0.3 .
1 21 LYS 7 0 18 0 0.0 -0.3 .
1 22 THR 4 0 26 0 0.0 -0.3 .
1 23 GLY 3 0 19 0 0.0 -0.3 .
1 24 ALA 3 0 19 0 0.0 -0.3 .
1 25 LEU 7 0 26 0 0.0 -0.3 .
1 26 LEU 7 0 47 0 0.0 -0.3 .
1 27 LEU 7 0 38 0 0.0 -0.3 .
1 28 GLN 7 1 29 0 0.0 -0.3 .
1 29 GLY 3 1 15 0 0.0 -0.3 .
1 30 PHE 7 1 49 0 0.0 -0.3 .
1 31 ILE 6 1 57 0 0.0 -0.3 .
1 32 GLN 7 1 28 0 0.0 -0.3 .
1 33 ASP 4 1 18 0 0.0 -0.3 .
1 34 ARG 7 1 45 0 0.0 -0.3 .
1 35 ALA 3 1 22 0 0.0 -0.3 .
1 36 GLY 3 1 14 0 0.0 -0.3 .
1 37 ARG 7 1 8 0 0.0 -0.3 .
1 38 MET 6 1 10 0 0.0 -0.3 .
1 39 GLY 3 1 8 0 0.0 -0.3 .
1 40 GLY 3 1 6 0 0.0 -0.3 .
1 41 GLU 5 1 11 0 0.0 -0.3 .
1 42 ALA 3 1 10 0 0.0 -0.3 .
1 43 PRO 5 0 10 0 0.0 -0.3 .
1 44 GLU 5 1 16 0 0.0 -0.3 .
1 45 LEU 7 1 35 0 0.0 -0.3 .
1 46 ALA 3 1 5 0 0.0 -0.3 .
1 47 LEU 7 1 20 0 0.0 -0.3 .
1 48 ASP 4 1 10 0 0.0 -0.3 .
1 49 PRO 5 0 7 0 0.0 -0.3 .
1 50 VAL 5 0 8 0 0.0 -0.3 .
1 51 PRO 5 0 8 0 0.0 -0.3 .
1 52 GLN 7 0 8 0 0.0 -0.3 .
1 53 ASP 4 0 11 0 0.0 -0.3 .
1 54 ALA 3 0 17 0 0.0 -0.3 .
1 55 SER 4 0 11 0 0.0 -0.3 .
1 56 THR 4 0 23 0 0.0 -0.3 .
1 57 LYS 7 0 22 0 0.0 -0.3 .
1 58 LYS 7 0 23 0 0.0 -0.3 .
1 59 LEU 7 0 50 0 0.0 -0.3 .
1 60 SER 4 0 22 0 0.0 -0.3 .
1 61 GLU 5 0 22 0 0.0 -0.3 .
1 62 CYS 4 0 21 0 0.0 -0.3 .
1 63 LEU 7 0 45 0 0.0 -0.3 .
1 64 LYS 7 0 27 0 0.0 -0.3 .
1 65 ARG 7 0 24 0 0.0 -0.3 .
1 66 ILE 6 0 42 0 0.0 -0.3 .
1 67 GLY 3 0 28 0 0.0 -0.3 .
1 68 ASP 4 0 12 0 0.0 -0.3 .
1 69 GLU 5 0 17 0 0.0 -0.3 .
1 70 LEU 7 0 47 0 0.0 -0.3 .
1 71 ASP 4 1 20 0 0.0 -0.3 .
1 72 SER 4 1 13 0 0.0 -0.3 .
1 73 ASN 6 0 25 0 0.0 -0.3 .
1 74 MET 6 0 9 0 0.0 -0.3 .
1 75 GLU 5 0 21 0 0.0 -0.3 .
1 76 LEU 7 0 52 0 0.0 -0.3 .
1 77 GLN 7 0 24 0 0.0 -0.3 .
1 78 ARG 7 1 22 0 0.0 -0.3 .
1 79 MET 6 1 37 0 0.0 -0.3 .
1 80 ILE 6 1 50 0 0.0 -0.3 .
1 81 ALA 3 1 18 0 0.0 -0.3 .
1 82 ALA 3 1 16 0 0.0 -0.3 .
1 83 VAL 5 1 30 0 0.0 -0.3 .
1 84 ASP 4 1 8 0 0.0 -0.3 .
1 85 THR 4 1 13 0 0.0 -0.3 .
1 86 ASP 4 1 6 0 0.0 -0.3 .
1 87 SER 4 1 18 0 0.0 -0.3 .
1 88 PRO 5 0 24 0 0.0 -0.3 .
1 89 ARG 7 1 28 0 0.0 -0.3 .
1 90 GLU 5 1 24 0 0.0 -0.3 .
1 91 VAL 5 0 47 0 0.0 -0.3 .
1 92 PHE 7 1 58 0 0.0 -0.3 .
1 93 PHE 7 0 20 0 0.0 -0.3 .
1 94 ARG 7 0 32 0 0.0 -0.3 .
1 95 VAL 5 0 51 0 0.0 -0.3 .
1 96 ALA 3 0 32 0 0.0 -0.3 .
1 97 ALA 3 0 17 0 0.0 -0.3 .
1 98 ASP 4 0 19 0 0.0 -0.3 .
1 99 MET 6 0 61 0 0.0 -0.3 .
1 100 PHE 7 0 46 0 0.0 -0.3 .
1 101 SER 4 0 9 0 0.0 -0.3 .
1 102 ASP 4 0 7 0 0.0 -0.3 .
1 103 GLY 3 0 9 0 0.0 -0.3 .
1 104 ASN 6 0 14 0 0.0 -0.3 .
1 105 PHE 7 0 14 0 0.0 -0.3 .
1 106 ASN 6 0 24 0 0.0 -0.3 .
1 107 TRP 10 0 59 0 0.0 -0.3 .
1 108 GLY 3 0 18 0 0.0 -0.3 .
1 109 ARG 7 0 74 0 0.0 -0.3 .
1 110 VAL 5 0 48 0 0.0 -0.3 .
1 111 VAL 5 0 46 0 0.0 -0.3 .
1 112 ALA 3 0 36 0 0.0 -0.3 .
1 113 LEU 7 0 54 0 0.0 -0.3 .
1 114 PHE 7 0 40 0 0.0 -0.3 .
1 115 TYR 6 0 43 0 0.0 -0.3 .
1 116 PHE 7 1 64 0 0.0 -0.3 .
1 117 ALA 3 1 31 0 0.0 -0.3 .
1 118 SER 4 1 24 0 0.0 -0.3 .
1 119 LYS 7 0 51 0 0.0 -0.3 .
1 120 LEU 7 1 54 0 0.0 -0.3 .
1 121 VAL 5 1 57 0 0.0 -0.3 .
1 122 LEU 7 0 43 0 0.0 -0.3 .
1 123 LYS 7 0 30 0 0.0 -0.3 .
1 124 ALA 3 0 31 0 0.0 -0.3 .
1 125 LEU 7 1 37 0 0.0 -0.3 .
1 126 CYS 4 1 12 0 0.0 -0.3 .
1 127 THR 4 1 16 0 0.0 -0.3 .
1 128 LYS 7 1 9 0 0.0 -0.3 .
1 129 VAL 5 0 28 0 0.0 -0.3 .
1 130 PRO 5 0 23 0 0.0 -0.3 .
1 131 GLU 5 0 18 0 0.0 -0.3 .
1 132 LEU 7 1 42 0 0.0 -0.3 .
1 133 ILE 6 1 57 0 0.0 -0.3 .
1 134 ARG 7 1 17 0 0.0 -0.3 .
1 135 THR 4 1 20 0 0.0 -0.3 .
1 136 ILE 6 1 61 0 0.0 -0.3 .
1 137 MET 6 0 27 0 0.0 -0.3 .
1 138 GLY 3 1 18 0 0.0 -0.3 .
1 139 TRP 10 1 35 0 0.0 -0.3 .
1 140 THR 4 1 29 0 0.0 -0.3 .
1 141 LEU 7 1 30 0 0.0 -0.3 .
1 142 ASP 4 0 19 0 0.0 -0.3 .
1 143 PHE 7 1 40 0 0.0 -0.3 .
1 144 LEU 7 0 59 0 0.0 -0.3 .
1 145 ARG 7 0 33 0 0.0 -0.3 .
1 146 GLU 5 0 18 0 0.0 -0.3 .
1 147 ARG 7 0 46 0 0.0 -0.3 .
1 148 LEU 7 0 73 0 0.0 -0.3 .
1 149 LEU 7 0 45 0 0.0 -0.3 .
1 150 GLY 3 0 14 0 0.0 -0.3 .
1 151 TRP 10 0 26 0 0.0 -0.3 .
1 152 ILE 6 0 65 0 0.0 -0.3 .
1 153 GLN 7 0 28 0 0.0 -0.3 .
1 154 ASP 4 0 14 0 0.0 -0.3 .
1 155 GLN 7 0 29 0 0.0 -0.3 .
1 156 GLY 3 0 9 0 0.0 -0.3 .
1 157 GLY 3 0 18 0 0.0 -0.3 .
1 158 TRP 10 0 55 0 0.0 -0.3 .
1 159 ASP 4 0 12 0 0.0 -0.3 .
1 160 GLY 3 0 12 0 0.0 -0.3 .
1 161 LEU 7 0 59 0 0.0 -0.3 .
1 162 LEU 7 0 39 0 0.0 -0.3 .
1 163 SER 4 0 13 0 0.0 -0.3 .
1 164 TYR 6 0 25 0 0.0 -0.3 .
1 165 PHE 7 0 40 0 0.0 -0.3 .
1 166 GLY 3 0 7 0 0.0 -0.3 .
1 167 THR 4 0 11 0 0.0 -0.3 .
1 168 PRO 5 0 10 0 0.0 -0.3 .
1 169 THR 4 0 18 0 0.0 -0.3 .
1 170 TRP 10 0 18 0 0.0 -0.3 .
1 171 GLN 7 0 24 0 0.0 -0.3 .
1 172 THR 4 0 25 0 0.0 -0.3 .
1 173 VAL 5 0 45 0 0.0 -0.3 .
1 174 THR 4 0 31 0 0.0 -0.3 .
1 175 ILE 6 0 24 0 0.0 -0.3 .
1 176 PHE 7 0 37 0 0.0 -0.3 .
1 177 VAL 5 0 50 0 0.0 -0.3 .
1 178 ALA 3 0 30 0 0.0 -0.3 .
1 179 GLY 3 0 13 0 0.0 -0.3 .
1 180 VAL 5 0 39 0 0.0 -0.3 .
1 181 LEU 7 0 62 0 0.0 -0.3 .
1 182 THR 4 0 32 0 0.0 -0.3 .
1 183 ALA 3 0 16 0 0.0 -0.3 .
1 184 SER 4 0 28 0 0.0 -0.3 .
1 185 LEU 7 0 52 0 0.0 -0.3 .
1 186 THR 4 0 22 0 0.0 -0.3 .
1 187 ILE 6 0 19 0 0.0 -0.3 .
1 188 TRP 10 0 48 0 0.0 -0.3 .
1 189 LYS 7 0 26 0 0.0 -0.3 .
1 190 LYS 7 0 14 0 0.0 -0.3 .
1 191 MET 6 0 17 0 0.0 -0.3 .
1 192 GLY 3 0 4 0 0.0 -0.3 .
2 1 CYS 4 0 3 0 0.0 -0.3 .
2 2 GLU 5 4 8 3 37.5 2.8 >sigma
2 3 ALA 3 7 7 5 71.4 5.5 >sigma
2 4 LEU 7 8 6 3 50.0 3.8 >sigma
2 5 LYS 7 8 9 2 22.2 1.5 >sigma
2 6 LYS 7 7 10 4 40.0 3.0 >sigma
2 7 ALA 3 9 8 5 62.5 4.8 >sigma
2 8 LEU 7 10 9 2 22.2 1.5 >sigma
2 9 ARG 7 2 14 0 0.0 -0.3 .
2 10 ARG 7 7 14 4 28.6 2.0 >sigma
2 11 HIS 6 11 15 6 40.0 3.0 >sigma
2 12 ARG 7 9 14 5 35.7 2.6 >sigma
2 13 PHE 7 71 22 10 45.5 3.4 >sigma
2 14 LEU 7 10 12 6 50.0 3.8 >sigma
2 15 TRP 10 11 12 6 50.0 3.8 >sigma
2 16 GLN 7 10 15 3 20.0 1.3 >sigma
2 17 ARG 7 1 11 0 0.0 -0.3 .
2 18 ARG 7 5 10 3 30.0 2.2 >sigma
2 19 GLN 7 9 10 5 50.0 3.8 >sigma
2 20 ARG 7 4 9 4 44.4 3.3 >sigma
2 21 ALA 3 3 4 2 50.0 3.8 >sigma
stop_
save_
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