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 |
|
|
428556 |
2i94   |
7293 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2i94
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 229
_NOE_completeness_stats.Total_atom_count 3174
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1105
_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 36.3
_NOE_completeness_stats.Constraint_unexpanded_count 1508
_NOE_completeness_stats.Constraint_count 1508
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2573
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 144
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1364
_NOE_completeness_stats.Constraint_expected_count 2573
_NOE_completeness_stats.Constraint_matched_count 933
_NOE_completeness_stats.Constraint_unmatched_count 431
_NOE_completeness_stats.Constraint_exp_nonobs_count 1640
_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 470 973 378 38.8 0.8 .
medium-range 400 717 273 38.1 0.7 .
long-range 439 759 246 32.4 -0.4 .
intermolecular 55 124 36 29.0 -1.1 >sigma
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 11 8 0 0 0 1 2 0 0 4 . 1 72.7 72.7
shell 2.00 2.50 179 113 0 16 1 18 9 13 13 9 . 34 63.1 63.7
shell 2.50 3.00 492 289 0 32 7 62 22 24 46 14 . 82 58.7 60.1
shell 3.00 3.50 716 251 0 1 4 43 19 22 42 13 . 107 35.1 47.3
shell 3.50 4.00 1175 272 0 0 1 48 11 21 54 22 . 115 23.1 36.3
shell 4.00 4.50 1698 171 0 0 0 1 2 4 32 6 . 126 10.1 25.8
shell 4.50 5.00 2525 124 0 0 0 0 0 5 25 4 . 90 4.9 18.1
shell 5.00 5.50 3281 98 0 0 0 0 0 0 11 1 . 86 3.0 13.2
shell 5.50 6.00 3762 22 0 0 0 0 0 0 0 0 . 22 0.6 9.7
shell 6.00 6.50 4131 12 0 0 0 0 0 0 0 0 . 12 0.3 7.6
shell 6.50 7.00 4451 3 0 0 0 0 0 0 0 0 . 3 0.1 6.1
shell 7.00 7.50 4902 1 0 0 0 0 0 0 0 0 . 1 0.0 5.0
shell 7.50 8.00 5431 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.00 8.50 5819 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 8.50 9.00 6079 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 44652 1364 0 49 13 173 65 89 223 73 . 679 . .
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 8 ALA 3 1 8 0 0.0 -2.2 >sigma
1 9 LEU 7 27 49 18 36.7 0.0 .
1 10 SER 4 15 25 7 28.0 -0.5 .
1 11 LYS 7 8 18 5 27.8 -0.5 .
1 12 GLU 5 13 21 9 42.9 0.4 .
1 13 ILE 6 37 68 23 33.8 -0.1 .
1 14 LEU 7 17 40 10 25.0 -0.7 .
1 15 GLU 5 8 16 6 37.5 0.1 .
1 16 GLU 5 14 24 9 37.5 0.1 .
1 17 LEU 7 8 25 6 24.0 -0.7 .
1 18 GLN 7 1 13 1 7.7 -1.7 >sigma
1 19 LEU 7 1 9 0 0.0 -2.2 >sigma
1 20 ASN 6 4 12 0 0.0 -2.2 >sigma
1 21 THR 4 2 9 0 0.0 -2.2 >sigma
1 22 LYS 7 4 17 0 0.0 -2.2 >sigma
1 23 PHE 7 7 13 2 15.4 -1.2 >sigma
1 24 THR 4 10 17 4 23.5 -0.7 .
1 25 GLU 5 7 21 4 19.0 -1.0 >sigma
1 26 GLU 5 7 18 5 27.8 -0.5 .
1 27 GLU 5 11 24 6 25.0 -0.7 .
1 28 LEU 7 22 56 12 21.4 -0.9 .
1 29 SER 4 12 19 11 57.9 1.3 >sigma
1 30 SER 4 8 13 8 61.5 1.5 >sigma
1 31 TRP 10 22 64 15 23.4 -0.8 .
1 32 TYR 6 17 46 11 23.9 -0.7 .
1 33 GLN 7 12 19 9 47.4 0.7 .
1 34 SER 4 9 19 8 42.1 0.4 .
1 35 PHE 7 23 49 14 28.6 -0.4 .
1 36 LEU 7 24 31 17 54.8 1.1 >sigma
1 37 LYS 7 12 13 8 61.5 1.5 >sigma
1 38 GLU 5 9 15 6 40.0 0.2 .
1 39 CYS 4 6 13 4 30.8 -0.3 .
1 40 PRO 5 7 10 5 50.0 0.8 .
1 41 SER 4 4 11 3 27.3 -0.5 .
1 42 GLY 3 6 10 5 50.0 0.8 .
1 43 ARG 7 19 18 12 66.7 1.8 >sigma
1 44 ILE 6 27 44 20 45.5 0.6 .
1 45 THR 4 13 17 7 41.2 0.3 .
1 46 ARG 7 10 28 8 28.6 -0.4 .
1 47 GLN 7 5 18 5 27.8 -0.5 .
1 48 GLU 5 11 27 10 37.0 0.1 .
1 49 PHE 7 28 67 20 29.9 -0.4 .
1 50 GLN 7 15 27 13 48.1 0.7 .
1 51 THR 4 14 24 13 54.2 1.1 >sigma
1 52 ILE 6 42 64 27 42.2 0.4 .
1 53 TYR 6 29 56 20 35.7 -0.0 .
1 54 SER 4 6 13 6 46.2 0.6 .
1 55 LYS 7 7 22 6 27.3 -0.5 .
1 56 PHE 7 18 44 14 31.8 -0.2 .
1 57 PHE 7 18 47 12 25.5 -0.6 .
1 58 PRO 5 4 11 4 36.4 0.0 .
1 59 GLU 5 6 11 5 45.5 0.6 .
1 60 ALA 3 18 19 8 42.1 0.4 .
1 61 ASP 4 12 9 5 55.6 1.2 >sigma
1 62 PRO 5 15 44 9 20.5 -0.9 .
1 63 LYS 7 12 14 8 57.1 1.3 >sigma
1 64 ALA 3 17 17 9 52.9 1.0 >sigma
1 65 TYR 6 26 48 17 35.4 -0.0 .
1 66 ALA 3 23 31 19 61.3 1.5 >sigma
1 67 GLN 7 18 22 12 54.5 1.1 >sigma
1 68 HIS 6 26 33 19 57.6 1.3 >sigma
1 69 VAL 5 18 32 12 37.5 0.1 .
1 70 PHE 7 23 60 16 26.7 -0.6 .
1 71 ARG 7 11 22 9 40.9 0.3 .
1 72 SER 4 8 27 6 22.2 -0.8 .
1 73 PHE 7 13 44 8 18.2 -1.1 >sigma
1 74 ASP 4 11 29 9 31.0 -0.3 .
1 75 ALA 3 13 17 7 41.2 0.3 .
1 76 ASN 6 8 11 5 45.5 0.6 .
1 77 SER 4 6 6 4 66.7 1.8 >sigma
1 78 ASP 4 6 9 4 44.4 0.5 .
1 79 GLY 3 5 8 4 50.0 0.8 .
1 80 THR 4 24 23 16 69.6 2.0 >sigma
1 81 LEU 7 34 45 19 42.2 0.4 .
1 82 ASP 4 11 19 5 26.3 -0.6 .
1 83 PHE 7 16 64 12 18.8 -1.0 >sigma
1 84 LYS 7 25 53 16 30.2 -0.3 .
1 85 GLU 5 10 35 9 25.7 -0.6 .
1 86 TYR 6 24 58 18 31.0 -0.3 .
1 87 VAL 5 25 51 16 31.4 -0.3 .
1 88 ILE 6 24 35 16 45.7 0.6 .
1 89 ALA 3 15 22 12 54.5 1.1 >sigma
1 90 LEU 7 29 57 15 26.3 -0.6 .
1 91 HIS 6 6 23 6 26.1 -0.6 .
1 92 MET 6 15 26 10 38.5 0.2 .
1 93 THR 4 5 20 2 10.0 -1.6 >sigma
1 94 SER 4 2 10 2 20.0 -1.0 .
1 95 ALA 3 10 16 6 37.5 0.1 .
1 96 GLY 3 2 7 1 14.3 -1.3 >sigma
1 97 LYS 7 0 8 0 0.0 -2.2 >sigma
1 98 THR 4 0 9 0 0.0 -2.2 >sigma
1 99 ASN 6 0 7 0 0.0 -2.2 >sigma
1 100 GLN 7 0 9 0 0.0 -2.2 >sigma
1 101 LYS 7 4 27 3 11.1 -1.5 >sigma
1 102 LEU 7 6 37 5 13.5 -1.3 >sigma
1 103 GLU 5 4 16 4 25.0 -0.7 .
1 104 TRP 10 12 23 6 26.1 -0.6 .
1 105 ALA 3 15 23 10 43.5 0.5 .
1 106 PHE 7 28 63 21 33.3 -0.2 .
1 107 SER 4 11 17 10 58.8 1.4 >sigma
1 108 LEU 7 27 46 19 41.3 0.3 .
1 109 TYR 6 34 52 25 48.1 0.7 .
1 110 ASP 4 14 20 11 55.0 1.1 >sigma
1 111 VAL 5 19 33 14 42.4 0.4 .
1 112 ASP 4 6 14 6 42.9 0.4 .
1 113 GLY 3 5 7 4 57.1 1.3 >sigma
1 114 ASN 6 4 7 4 57.1 1.3 >sigma
1 115 GLY 3 5 11 5 45.5 0.6 .
1 116 THR 4 28 27 16 59.3 1.4 >sigma
1 117 ILE 6 44 55 27 49.1 0.8 .
1 118 SER 4 11 26 9 34.6 -0.1 .
1 119 LYS 7 11 20 8 40.0 0.2 .
1 120 ASN 6 9 19 7 36.8 0.1 .
1 121 GLU 5 10 39 8 20.5 -0.9 .
1 122 VAL 5 31 55 22 40.0 0.2 .
1 123 LEU 7 25 40 17 42.5 0.4 .
1 124 GLU 5 18 28 15 53.6 1.1 >sigma
1 125 ILE 6 36 55 28 50.9 0.9 .
1 126 VAL 5 24 55 15 27.3 -0.5 .
1 127 THR 4 23 30 18 60.0 1.4 >sigma
1 128 ALA 3 25 27 19 70.4 2.1 >sigma
1 129 ILE 6 31 39 17 43.6 0.5 .
1 130 PHE 7 34 40 21 52.5 1.0 .
1 131 LYS 7 16 21 9 42.9 0.4 .
1 132 MET 6 27 46 18 39.1 0.2 .
1 133 ILE 6 30 33 19 57.6 1.3 >sigma
1 134 SER 4 9 10 4 40.0 0.2 .
1 135 PRO 5 8 15 5 33.3 -0.2 .
1 136 GLU 5 6 12 4 33.3 -0.2 .
1 137 ASP 4 15 17 11 64.7 1.7 >sigma
1 138 THR 4 28 28 21 75.0 2.3 >sigma
1 139 LYS 7 6 11 5 45.5 0.6 .
1 140 HIS 6 4 13 3 23.1 -0.8 .
1 141 LEU 7 16 33 12 36.4 0.0 .
1 142 PRO 5 2 8 2 25.0 -0.7 .
1 143 GLU 5 8 8 5 62.5 1.6 >sigma
1 144 ASP 4 6 8 4 50.0 0.8 .
1 145 GLU 5 4 13 3 23.1 -0.8 .
1 146 ASN 6 10 16 6 37.5 0.1 .
1 147 THR 4 15 22 11 50.0 0.8 .
1 148 PRO 5 19 33 13 39.4 0.2 .
1 149 GLU 5 12 19 10 52.6 1.0 >sigma
1 150 LYS 7 11 29 10 34.5 -0.1 .
1 151 ARG 7 14 28 8 28.6 -0.4 .
1 152 ALA 3 21 37 15 40.5 0.3 .
1 153 GLU 5 11 17 9 52.9 1.0 >sigma
1 154 LYS 7 8 22 5 22.7 -0.8 .
1 155 ILE 6 34 50 20 40.0 0.2 .
1 156 TRP 10 25 51 19 37.3 0.1 .
1 157 GLY 3 5 13 5 38.5 0.2 .
1 158 PHE 7 18 25 12 48.0 0.7 .
1 159 PHE 7 25 40 17 42.5 0.4 .
1 160 GLY 3 6 10 6 60.0 1.4 >sigma
1 161 LYS 7 18 38 14 36.8 0.1 .
1 162 LYS 7 5 10 3 30.0 -0.4 .
1 163 ASP 4 2 9 1 11.1 -1.5 >sigma
1 164 ASP 4 6 6 3 50.0 0.8 .
1 165 ASP 4 19 16 9 56.3 1.2 >sigma
1 166 LYS 7 20 22 11 50.0 0.8 .
1 167 LEU 7 47 61 23 37.7 0.1 .
1 168 THR 4 17 18 8 44.4 0.5 .
1 169 GLU 5 9 25 7 28.0 -0.5 .
1 170 LYS 7 7 17 6 35.3 -0.0 .
1 171 GLU 5 15 23 9 39.1 0.2 .
1 172 PHE 7 29 58 23 39.7 0.2 .
1 173 ILE 6 28 42 17 40.5 0.3 .
1 174 GLU 5 15 26 9 34.6 -0.1 .
1 175 GLY 3 8 20 6 30.0 -0.4 .
1 176 THR 4 21 29 17 58.6 1.4 >sigma
1 177 LEU 7 10 18 8 44.4 0.5 .
1 178 ALA 3 9 13 8 61.5 1.5 >sigma
1 179 ASN 6 10 15 5 33.3 -0.2 .
1 180 LYS 7 1 9 0 0.0 -2.2 >sigma
1 181 GLU 5 6 11 4 36.4 0.0 .
1 182 ILE 6 44 49 29 59.2 1.4 >sigma
1 183 LEU 7 12 16 9 56.3 1.2 >sigma
1 184 ARG 7 6 12 5 41.7 0.3 .
1 185 LEU 7 6 25 4 16.0 -1.2 >sigma
1 186 ILE 6 20 35 12 34.3 -0.1 .
1 187 GLN 7 6 13 3 23.1 -0.8 .
1 188 PHE 7 11 17 8 47.1 0.7 .
1 189 GLU 5 2 4 2 50.0 0.8 .
2 1 MET 6 0 4 0 0.0 -2.2 >sigma
2 2 ASP 4 0 8 0 0.0 -2.2 >sigma
2 3 PHE 7 0 11 0 0.0 -2.2 >sigma
2 4 GLY 3 3 12 3 25.0 -0.7 .
2 5 SER 4 4 12 4 33.3 -0.2 .
2 6 LEU 7 4 19 4 21.1 -0.9 .
2 7 GLU 5 8 32 7 21.9 -0.8 .
2 8 THR 4 6 21 6 28.6 -0.4 .
2 9 VAL 5 20 48 14 29.2 -0.4 .
2 10 VAL 5 19 50 15 30.0 -0.4 .
2 11 ALA 3 12 37 12 32.4 -0.2 .
2 12 ASN 6 6 22 6 27.3 -0.5 .
2 13 SER 4 10 33 9 27.3 -0.5 .
2 14 ALA 3 17 28 11 39.3 0.2 .
2 15 PHE 7 4 33 3 9.1 -1.6 >sigma
2 16 ILE 6 0 8 0 0.0 -2.2 >sigma
stop_
save_
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