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 |
|
|
563286 |
2lud   |
18517 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lud
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 224
_NOE_completeness_stats.Total_atom_count 3505
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1216
_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 27.4
_NOE_completeness_stats.Constraint_unexpanded_count 1802
_NOE_completeness_stats.Constraint_count 1802
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3005
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 602
_NOE_completeness_stats.Constraint_surplus_count 70
_NOE_completeness_stats.Constraint_observed_count 1130
_NOE_completeness_stats.Constraint_expected_count 2939
_NOE_completeness_stats.Constraint_matched_count 805
_NOE_completeness_stats.Constraint_unmatched_count 325
_NOE_completeness_stats.Constraint_exp_nonobs_count 2134
_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 592 1092 445 40.8 1.0 >sigma
medium-range 311 973 195 20.0 -0.5 .
long-range 227 874 165 18.9 -0.6 .
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 12 9 0 3 4 2 0 0 0 0 . 0 75.0 75.0
shell 2.00 2.50 207 118 2 18 59 28 8 1 1 1 . 0 57.0 58.0
shell 2.50 3.00 564 276 0 11 125 106 25 3 2 3 . 1 48.9 51.5
shell 3.00 3.50 762 173 0 6 34 80 45 5 1 2 . 0 22.7 37.3
shell 3.50 4.00 1394 229 0 0 7 114 93 13 1 0 . 1 16.4 27.4
shell 4.00 4.50 2066 183 0 0 0 24 120 36 2 1 . 0 8.9 19.7
shell 4.50 5.00 2976 110 0 0 0 6 31 68 4 1 . 0 3.7 13.8
shell 5.00 5.50 3878 27 0 0 0 1 1 21 4 0 . 0 0.7 9.5
shell 5.50 6.00 4746 4 0 0 0 0 0 3 1 0 . 0 0.1 6.8
shell 6.00 6.50 4833 1 0 0 0 0 0 0 1 0 . 0 0.0 5.3
shell 6.50 7.00 5136 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 7.00 7.50 5548 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 7.50 8.00 6430 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
shell 8.00 8.50 6837 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
shell 8.50 9.00 7227 0 0 0 0 0 0 0 0 0 . 0 0.0 2.1
sums . . 52616 1130 2 38 229 361 323 150 17 8 . 2 . .
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 VAL 5 3 4 3 75.0 3.2 >sigma
1 2 LYS 7 11 25 10 40.0 0.9 .
1 3 THR 4 10 22 9 40.9 0.9 .
1 4 LEU 7 3 14 0 0.0 -1.8 >sigma
1 5 ASP 4 11 18 4 22.2 -0.3 .
1 6 VAL 5 22 38 18 47.4 1.4 >sigma
1 7 LEU 7 15 44 11 25.0 -0.1 .
1 8 ARG 7 9 23 7 30.4 0.2 .
1 9 GLY 3 9 17 4 23.5 -0.2 .
1 10 GLU 5 14 19 9 47.4 1.4 >sigma
1 11 LEU 7 15 33 7 21.2 -0.4 .
1 12 ARG 7 7 21 3 14.3 -0.8 .
1 13 GLY 3 1 15 1 6.7 -1.3 >sigma
1 14 GLN 7 0 14 0 0.0 -1.8 >sigma
1 15 ARG 7 8 41 7 17.1 -0.6 .
1 16 GLU 5 4 21 3 14.3 -0.8 .
1 17 ALA 3 5 16 4 25.0 -0.1 .
1 18 PHE 7 20 45 11 24.4 -0.2 .
1 19 LEU 7 10 59 7 11.9 -1.0 .
1 20 SER 4 7 18 7 38.9 0.8 .
1 21 GLU 5 9 20 6 30.0 0.2 .
1 22 ILE 6 33 62 20 32.3 0.4 .
1 23 ILE 6 22 43 15 34.9 0.5 .
1 24 LYS 7 4 16 4 25.0 -0.1 .
1 25 SER 4 11 16 7 43.8 1.1 >sigma
1 26 ASP 4 8 12 5 41.7 1.0 .
1 27 GLY 3 6 11 4 36.4 0.6 .
1 28 PRO 5 0 13 0 0.0 -1.8 >sigma
1 29 PHE 7 21 48 16 33.3 0.4 .
1 30 THR 4 6 21 5 23.8 -0.2 .
1 31 ILE 6 28 74 20 27.0 0.0 .
1 32 LEU 7 5 39 4 10.3 -1.1 >sigma
1 33 GLN 7 4 32 3 9.4 -1.1 >sigma
1 34 LEU 7 6 53 4 7.5 -1.3 >sigma
1 35 VAL 5 12 40 10 25.0 -0.1 .
1 36 GLY 3 6 20 5 25.0 -0.1 .
1 37 TYR 6 32 60 18 30.0 0.2 .
1 38 LEU 7 19 40 12 30.0 0.2 .
1 39 ARG 7 5 26 4 15.4 -0.7 .
1 40 VAL 5 17 60 9 15.0 -0.8 .
1 41 VAL 5 18 36 11 30.6 0.3 .
1 42 ASP 4 6 17 6 35.3 0.6 .
1 43 THR 4 8 27 7 25.9 -0.1 .
1 44 ASP 4 6 27 5 18.5 -0.5 .
1 45 LEU 7 17 30 12 40.0 0.9 .
1 46 LEU 7 12 41 10 24.4 -0.2 .
1 47 LEU 7 6 24 3 12.5 -0.9 .
1 48 LYS 7 8 14 5 35.7 0.6 .
1 49 VAL 5 13 24 8 33.3 0.4 .
1 50 ASP 4 12 17 6 35.3 0.6 .
1 51 SER 4 8 10 4 40.0 0.9 .
1 52 THR 4 9 17 6 35.3 0.6 .
1 53 LYS 7 9 28 8 28.6 0.1 .
1 54 VAL 5 16 36 13 36.1 0.6 .
1 55 ASP 4 11 21 8 38.1 0.7 .
1 56 GLU 5 12 28 9 32.1 0.4 .
1 57 ALA 3 17 37 15 40.5 0.9 .
1 58 GLY 3 14 28 11 39.3 0.8 .
1 59 LYS 7 8 29 6 20.7 -0.4 .
1 60 LYS 7 11 36 9 25.0 -0.1 .
1 61 VAL 5 22 50 14 28.0 0.1 .
1 62 LYS 7 11 34 10 29.4 0.2 .
1 63 ALA 3 14 19 8 42.1 1.0 >sigma
1 64 TYR 6 21 48 15 31.3 0.3 .
1 65 LEU 7 15 51 8 15.7 -0.7 .
1 66 GLU 5 13 23 10 43.5 1.1 >sigma
1 67 LYS 7 5 18 5 27.8 0.1 .
1 68 ILE 6 13 45 10 22.2 -0.3 .
1 69 GLY 3 13 15 10 66.7 2.6 >sigma
1 70 ILE 6 20 51 15 29.4 0.2 .
1 71 ARG 7 6 14 4 28.6 0.1 .
1 72 GLY 3 1 10 1 10.0 -1.1 >sigma
1 73 ASP 4 0 9 0 0.0 -1.8 >sigma
1 74 SER 4 7 18 5 27.8 0.1 .
1 75 VAL 5 12 37 7 18.9 -0.5 .
1 76 GLU 5 6 24 6 25.0 -0.1 .
1 77 ALA 3 15 25 11 44.0 1.1 >sigma
1 78 ALA 3 14 30 7 23.3 -0.2 .
1 79 LEU 7 15 46 10 21.7 -0.3 .
1 80 ASP 4 14 23 11 47.8 1.4 >sigma
1 81 ASN 6 14 23 8 34.8 0.5 .
1 82 LEU 7 16 51 9 17.6 -0.6 .
1 83 MET 6 17 38 14 36.8 0.7 .
1 84 ILE 6 6 26 6 23.1 -0.2 .
1 85 LYS 7 5 31 5 16.1 -0.7 .
1 86 VAL 5 15 43 13 30.2 0.2 .
1 87 TYR 6 20 39 14 35.9 0.6 .
1 88 GLU 5 5 30 4 13.3 -0.9 .
1 89 ILE 6 11 35 7 20.0 -0.4 .
1 90 THR 4 16 20 12 60.0 2.2 >sigma
1 91 LYS 7 4 15 4 26.7 -0.0 .
1 92 GLY 3 1 10 1 10.0 -1.1 >sigma
1 93 THR 4 4 8 3 37.5 0.7 .
1 94 VAL 5 6 10 5 50.0 1.5 >sigma
1 95 GLU 5 2 11 2 18.2 -0.6 .
1 96 SER 4 0 9 0 0.0 -1.8 >sigma
1 97 SER 4 0 8 0 0.0 -1.8 >sigma
1 98 ALA 3 0 7 0 0.0 -1.8 >sigma
1 99 GLN 7 0 8 0 0.0 -1.8 >sigma
1 100 GLY 3 2 8 0 0.0 -1.8 >sigma
1 101 THR 4 2 7 0 0.0 -1.8 >sigma
1 102 ASP 4 8 23 6 26.1 -0.0 .
1 103 SER 4 3 16 2 12.5 -0.9 .
1 104 GLU 5 5 16 4 25.0 -0.1 .
1 105 GLU 5 5 14 5 35.7 0.6 .
1 106 LEU 7 15 52 14 26.9 0.0 .
1 107 LYS 7 5 26 4 15.4 -0.7 .
1 108 THR 4 5 21 4 19.0 -0.5 .
1 109 LEU 7 9 37 6 16.2 -0.7 .
1 110 LEU 7 8 52 5 9.6 -1.1 >sigma
1 111 LEU 7 10 31 4 12.9 -0.9 .
1 112 LYS 7 18 27 9 33.3 0.4 .
1 113 PHE 7 36 61 25 41.0 0.9 .
1 114 SER 4 14 21 6 28.6 0.1 .
1 115 GLU 5 5 20 5 25.0 -0.1 .
1 116 ASP 4 19 24 14 58.3 2.1 >sigma
1 117 LEU 7 9 48 9 18.8 -0.5 .
1 118 LYS 7 5 22 5 22.7 -0.3 .
1 119 ALA 3 6 17 5 29.4 0.2 .
1 120 GLU 5 5 21 5 23.8 -0.2 .
1 121 GLN 7 4 33 3 9.1 -1.2 >sigma
1 122 GLU 5 5 20 3 15.0 -0.8 .
1 123 LEU 7 9 23 7 30.4 0.2 .
1 124 HIS 6 4 15 3 20.0 -0.4 .
1 125 SER 4 2 20 1 5.0 -1.4 >sigma
1 126 GLU 5 0 14 0 0.0 -1.8 >sigma
1 127 ALA 3 1 12 1 8.3 -1.2 >sigma
1 128 LYS 7 2 14 1 7.1 -1.3 >sigma
1 129 GLY 3 1 10 0 0.0 -1.8 >sigma
1 130 GLY 3 2 19 2 10.5 -1.1 >sigma
1 131 GLU 5 3 14 3 21.4 -0.3 .
1 132 ALA 3 6 15 6 40.0 0.9 .
1 133 LEU 7 10 28 9 32.1 0.4 .
1 134 LEU 7 9 35 7 20.0 -0.4 .
1 135 SER 4 9 17 8 47.1 1.3 >sigma
1 136 SER 4 8 14 5 35.7 0.6 .
1 137 MET 6 10 50 9 18.0 -0.6 .
1 138 LYS 7 12 26 11 42.3 1.0 >sigma
1 139 THR 4 14 21 11 52.4 1.7 >sigma
1 140 GLN 7 12 25 10 40.0 0.9 .
1 141 HIS 6 23 33 17 51.5 1.6 >sigma
1 142 ASP 4 22 18 14 77.8 3.4 >sigma
1 143 GLU 5 13 25 9 36.0 0.6 .
1 144 LEU 7 28 57 18 31.6 0.3 .
1 145 LEU 7 15 29 8 27.6 0.1 .
1 146 LYS 7 12 19 9 47.4 1.4 >sigma
1 147 LYS 7 21 36 15 41.7 1.0 .
1 148 PHE 7 33 68 24 35.3 0.6 .
1 149 ALA 3 9 15 9 60.0 2.2 >sigma
1 150 ALA 3 12 16 8 50.0 1.5 >sigma
1 151 LEU 7 20 34 14 41.2 0.9 .
1 152 THR 4 12 13 8 61.5 2.3 >sigma
1 153 PRO 5 4 8 3 37.5 0.7 .
1 154 THR 4 4 14 3 21.4 -0.3 .
1 155 PHE 7 15 45 11 24.4 -0.2 .
1 156 LEU 7 19 37 12 32.4 0.4 .
1 157 THR 4 5 17 2 11.8 -1.0 .
1 158 SER 4 0 10 0 0.0 -1.8 >sigma
1 159 GLU 5 3 11 2 18.2 -0.6 .
1 160 ASP 4 8 14 6 42.9 1.1 >sigma
1 161 ILE 6 11 31 9 29.0 0.2 .
1 162 SER 4 8 21 6 28.6 0.1 .
1 163 GLY 3 0 8 0 0.0 -1.8 >sigma
1 164 TYR 6 16 41 11 26.8 0.0 .
1 165 LEU 7 10 22 8 36.4 0.6 .
1 166 THR 4 17 27 12 44.4 1.2 >sigma
1 167 VAL 5 9 38 9 23.7 -0.2 .
1 168 PRO 5 9 37 9 24.3 -0.2 .
1 169 GLU 5 17 25 12 48.0 1.4 >sigma
1 170 TYR 6 13 29 11 37.9 0.7 .
1 171 GLY 3 3 10 2 20.0 -0.4 .
1 172 ALA 3 12 21 9 42.9 1.1 >sigma
1 173 PRO 5 3 17 2 11.8 -1.0 .
1 174 MET 6 6 30 5 16.7 -0.7 .
1 175 ASN 6 7 22 6 27.3 0.0 .
1 176 ALA 3 4 18 3 16.7 -0.7 .
1 177 ALA 3 4 15 4 26.7 -0.0 .
1 178 LYS 7 10 39 8 20.5 -0.4 .
1 179 TRP 10 24 45 14 31.1 0.3 .
1 180 ALA 3 7 17 6 35.3 0.6 .
1 181 LYS 7 5 19 4 21.1 -0.4 .
1 182 VAL 5 19 38 15 39.5 0.8 .
1 183 GLU 5 13 27 11 40.7 0.9 .
1 184 GLY 3 11 19 6 31.6 0.3 .
1 185 MET 6 19 31 15 48.4 1.4 >sigma
1 186 ILE 6 30 56 22 39.3 0.8 .
1 187 HIS 6 22 33 16 48.5 1.4 >sigma
1 188 GLY 3 9 15 5 33.3 0.4 .
1 189 LYS 7 11 28 6 21.4 -0.3 .
1 190 LEU 7 12 27 6 22.2 -0.3 .
1 191 GLU 5 7 13 6 46.2 1.3 >sigma
1 192 SER 4 2 12 2 16.7 -0.7 .
1 193 SER 4 0 7 0 0.0 -1.8 >sigma
1 194 GLU 5 5 8 3 37.5 0.7 .
1 195 VAL 5 8 8 5 62.5 2.3 >sigma
1 196 PRO 5 3 8 2 25.0 -0.1 .
1 197 ALA 3 0 11 0 0.0 -1.8 >sigma
1 198 ASN 6 0 18 0 0.0 -1.8 >sigma
1 199 LEU 7 9 35 7 20.0 -0.4 .
1 200 LYS 7 6 22 5 22.7 -0.3 .
1 201 ALA 3 9 20 5 25.0 -0.1 .
1 202 LEU 7 26 54 17 31.5 0.3 .
1 203 VAL 5 22 46 12 26.1 -0.0 .
1 204 ALA 3 11 24 10 41.7 1.0 .
1 205 GLU 5 15 25 7 28.0 0.1 .
1 206 LEU 7 13 54 10 18.5 -0.5 .
1 207 ILE 6 15 50 11 22.0 -0.3 .
1 208 GLU 5 7 25 5 20.0 -0.4 .
1 209 LEU 7 5 33 4 12.1 -1.0 .
1 210 ARG 7 4 36 3 8.3 -1.2 >sigma
1 211 ALA 3 7 22 5 22.7 -0.3 .
1 212 GLN 7 7 31 5 16.1 -0.7 .
1 213 MET 6 11 43 9 20.9 -0.4 .
1 214 MET 6 17 40 11 27.5 0.0 .
1 215 ALA 3 11 19 7 36.8 0.7 .
1 216 LEU 7 11 25 7 28.0 0.1 .
1 217 LEU 7 24 35 16 45.7 1.2 >sigma
1 218 TYR 6 25 38 19 50.0 1.5 >sigma
1 219 GLY 3 4 9 2 22.2 -0.3 .
1 220 PRO 5 0 7 0 0.0 -1.8 >sigma
1 221 ILE 6 2 13 2 15.4 -0.7 .
1 222 GLY 3 0 10 0 0.0 -1.8 >sigma
1 223 HIS 6 0 7 0 0.0 -1.8 >sigma
1 224 HIS 6 0 4 0 0.0 -1.8 >sigma
stop_
save_
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