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 |
|
|
469706 |
2aga   |
6742 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2aga
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 190
_NOE_completeness_stats.Total_atom_count 3017
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1079
_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 33.5
_NOE_completeness_stats.Constraint_unexpanded_count 2529
_NOE_completeness_stats.Constraint_count 2529
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3181
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 428
_NOE_completeness_stats.Constraint_surplus_count 54
_NOE_completeness_stats.Constraint_observed_count 2047
_NOE_completeness_stats.Constraint_expected_count 3134
_NOE_completeness_stats.Constraint_matched_count 1051
_NOE_completeness_stats.Constraint_unmatched_count 996
_NOE_completeness_stats.Constraint_exp_nonobs_count 2083
_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 741 972 416 42.8 1.0 >sigma
medium-range 536 726 219 30.2 -0.4 .
long-range 770 1436 416 29.0 -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 64 41 0 0 6 11 13 4 5 2 . 0 64.1 64.1
shell 2.00 2.50 353 155 0 2 19 30 54 34 10 6 . 0 43.9 47.0
shell 2.50 3.00 514 273 0 1 18 54 88 59 47 6 . 0 53.1 50.4
shell 3.00 3.50 854 271 0 0 13 48 67 85 47 11 . 0 31.7 41.5
shell 3.50 4.00 1349 311 0 0 3 42 75 91 83 17 . 0 23.1 33.5
shell 4.00 4.50 2014 345 0 0 0 3 74 146 84 38 . 0 17.1 27.1
shell 4.50 5.00 2748 281 0 0 0 1 14 125 116 20 . 5 10.2 21.2
shell 5.00 5.50 3317 200 0 0 0 0 6 20 108 58 . 8 6.0 16.7
shell 5.50 6.00 3887 97 0 0 0 0 0 2 23 60 . 12 2.5 13.1
shell 6.00 6.50 4339 50 0 0 0 0 0 0 5 11 . 34 1.2 10.4
shell 6.50 7.00 4764 19 0 0 0 0 0 0 0 1 . 18 0.4 8.4
shell 7.00 7.50 5337 4 0 0 0 0 0 0 0 1 . 3 0.1 6.9
shell 7.50 8.00 5986 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.00 8.50 6270 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.50 9.00 6798 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
sums . . 48594 2047 0 3 59 189 391 566 528 231 . 80 . .
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 GLY 3 0 4 0 0.0 -2.1 >sigma
1 2 PRO 5 15 21 9 42.9 0.6 .
1 3 LEU 7 11 9 5 55.6 1.4 >sigma
1 4 GLY 3 6 11 1 9.1 -1.5 >sigma
1 5 SER 4 6 28 4 14.3 -1.2 >sigma
1 6 MET 6 15 42 12 28.6 -0.3 .
1 7 GLU 5 11 15 5 33.3 -0.0 .
1 8 SER 4 15 17 8 47.1 0.9 .
1 9 ILE 6 44 66 25 37.9 0.3 .
1 10 PHE 7 17 14 8 57.1 1.5 >sigma
1 11 HIS 6 20 27 9 33.3 -0.0 .
1 12 GLU 5 7 16 3 18.8 -0.9 .
1 13 LYS 7 7 15 5 33.3 -0.0 .
1 14 GLN 7 11 24 6 25.0 -0.5 .
1 15 GLU 5 7 9 4 44.4 0.7 .
1 16 GLY 3 6 9 4 44.4 0.7 .
1 17 SER 4 3 9 1 11.1 -1.4 >sigma
1 18 LEU 7 24 26 13 50.0 1.0 >sigma
1 19 CYS 4 7 29 4 13.8 -1.2 >sigma
1 20 ALA 3 20 27 8 29.6 -0.2 .
1 21 GLN 7 17 43 11 25.6 -0.5 .
1 22 HIS 6 7 19 4 21.1 -0.8 .
1 23 CYS 4 5 23 4 17.4 -1.0 >sigma
1 24 LEU 7 34 66 22 33.3 -0.0 .
1 25 ASN 6 18 37 7 18.9 -0.9 .
1 26 ASN 6 8 23 2 8.7 -1.6 >sigma
1 27 LEU 7 22 55 13 23.6 -0.6 .
1 28 LEU 7 49 65 25 38.5 0.3 .
1 29 GLN 7 5 26 4 15.4 -1.1 >sigma
1 30 GLY 3 12 17 6 35.3 0.1 .
1 31 GLU 5 25 33 17 51.5 1.1 >sigma
1 32 TYR 6 32 20 7 35.0 0.1 .
1 33 PHE 7 17 41 7 17.1 -1.0 >sigma
1 34 SER 4 8 19 3 15.8 -1.1 >sigma
1 35 PRO 5 20 30 15 50.0 1.0 >sigma
1 36 VAL 5 9 25 9 36.0 0.2 .
1 37 GLU 5 10 35 8 22.9 -0.7 .
1 38 LEU 7 57 69 30 43.5 0.6 .
1 39 SER 4 21 29 14 48.3 0.9 .
1 40 SER 4 14 15 7 46.7 0.8 .
1 41 ILE 6 50 50 19 38.0 0.3 .
1 42 ALA 3 39 37 20 54.1 1.3 >sigma
1 43 HIS 6 26 17 10 58.8 1.6 >sigma
1 44 GLN 7 10 18 4 22.2 -0.7 .
1 45 LEU 7 26 60 11 18.3 -1.0 .
1 46 ASP 4 9 21 7 33.3 -0.0 .
1 47 GLU 5 3 17 3 17.6 -1.0 >sigma
1 48 GLU 5 0 21 0 0.0 -2.1 >sigma
1 49 GLU 5 0 26 0 0.0 -2.1 >sigma
1 50 ARG 7 9 25 2 8.0 -1.6 >sigma
1 51 MET 6 11 29 5 17.2 -1.0 >sigma
1 52 ARG 7 12 29 6 20.7 -0.8 .
1 53 MET 6 28 54 18 33.3 -0.0 .
1 54 ALA 3 31 25 14 56.0 1.4 >sigma
1 55 GLU 5 11 20 7 35.0 0.1 .
1 56 GLY 3 5 13 3 23.1 -0.7 .
1 57 GLY 3 11 13 4 30.8 -0.2 .
1 58 VAL 5 42 56 24 42.9 0.6 .
1 59 THR 4 21 17 9 52.9 1.2 >sigma
1 60 SER 4 18 22 11 50.0 1.0 >sigma
1 61 GLU 5 13 20 9 45.0 0.7 .
1 62 ASP 4 28 28 15 53.6 1.3 >sigma
1 63 TYR 6 55 56 28 50.0 1.0 >sigma
1 64 ARG 7 27 28 10 35.7 0.1 .
1 65 THR 4 33 19 11 57.9 1.5 >sigma
1 66 PHE 7 55 45 28 62.2 1.8 >sigma
1 67 LEU 7 38 40 21 52.5 1.2 >sigma
1 68 GLN 7 21 23 11 47.8 0.9 .
1 69 GLN 7 29 54 16 29.6 -0.2 .
1 70 PRO 5 8 26 6 23.1 -0.7 .
1 71 SER 4 10 8 7 87.5 3.4 >sigma
1 72 GLY 3 8 7 4 57.1 1.5 >sigma
1 73 ASN 6 11 10 5 50.0 1.0 >sigma
1 74 MET 6 34 45 18 40.0 0.4 .
1 75 ASP 4 10 19 4 21.1 -0.8 .
1 76 ASP 4 10 8 4 50.0 1.0 >sigma
1 77 SER 4 10 8 6 75.0 2.6 >sigma
1 78 GLY 3 12 11 4 36.4 0.2 .
1 79 PHE 7 21 34 7 20.6 -0.8 .
1 80 PHE 7 40 79 25 31.6 -0.1 .
1 81 SER 4 14 33 9 27.3 -0.4 .
1 82 ILE 6 55 74 36 48.6 1.0 .
1 83 GLN 7 35 47 19 40.4 0.4 .
1 84 VAL 5 53 73 29 39.7 0.4 .
1 85 ILE 6 81 86 43 50.0 1.0 >sigma
1 86 SER 4 44 35 15 42.9 0.6 .
1 87 ASN 6 39 42 16 38.1 0.3 .
1 88 ALA 3 42 37 18 48.6 1.0 .
1 89 LEU 7 28 76 19 25.0 -0.5 .
1 90 LYS 7 23 37 10 27.0 -0.4 .
1 91 VAL 5 23 33 12 36.4 0.2 .
1 92 TRP 10 38 60 25 41.7 0.5 .
1 93 GLY 3 13 10 5 50.0 1.0 >sigma
1 94 LEU 7 40 61 20 32.8 -0.0 .
1 95 GLU 5 26 26 14 53.8 1.3 >sigma
1 96 LEU 7 43 82 21 25.6 -0.5 .
1 97 ILE 6 23 45 10 22.2 -0.7 .
1 98 LEU 7 36 64 18 28.1 -0.3 .
1 99 PHE 7 28 81 16 19.8 -0.9 .
1 100 ASN 6 18 55 8 14.5 -1.2 >sigma
1 101 SER 4 16 17 6 35.3 0.1 .
1 102 PRO 5 11 17 7 41.2 0.5 .
1 103 GLU 5 9 18 5 27.8 -0.4 .
1 104 TYR 6 19 42 14 33.3 -0.0 .
1 105 GLN 7 20 46 10 21.7 -0.7 .
1 106 ARG 7 9 18 5 27.8 -0.4 .
1 107 LEU 7 13 21 4 19.0 -0.9 .
1 108 ARG 7 11 13 4 30.8 -0.2 .
1 109 ILE 6 23 50 10 20.0 -0.9 .
1 110 ASP 4 15 28 10 35.7 0.1 .
1 111 PRO 5 34 50 21 42.0 0.5 .
1 112 ILE 6 49 59 31 52.5 1.2 >sigma
1 113 ASN 6 16 26 11 42.3 0.6 .
1 114 GLU 5 5 12 2 16.7 -1.1 >sigma
1 115 ARG 7 6 28 4 14.3 -1.2 >sigma
1 116 SER 4 16 29 7 24.1 -0.6 .
1 117 PHE 7 36 45 17 37.8 0.3 .
1 118 ILE 6 63 76 35 46.1 0.8 .
1 119 CYS 4 15 30 9 30.0 -0.2 .
1 120 ASN 6 15 38 6 15.8 -1.1 >sigma
1 121 TYR 6 26 25 12 48.0 0.9 .
1 122 LYS 7 22 18 13 72.2 2.4 >sigma
1 123 GLU 5 12 12 7 58.3 1.6 >sigma
1 124 HIS 6 12 15 5 33.3 -0.0 .
1 125 TRP 10 47 71 25 35.2 0.1 .
1 126 PHE 7 8 50 5 10.0 -1.5 >sigma
1 127 THR 4 21 41 11 26.8 -0.4 .
1 128 VAL 5 44 50 17 34.0 0.0 .
1 129 ARG 7 4 26 2 7.7 -1.6 >sigma
1 130 LYS 7 1 24 1 4.2 -1.9 >sigma
1 131 LEU 7 22 39 12 30.8 -0.2 .
1 132 GLY 3 9 18 4 22.2 -0.7 .
1 133 LYS 7 5 6 3 50.0 1.0 >sigma
1 134 GLN 7 8 29 6 20.7 -0.8 .
1 135 TRP 10 26 45 13 28.9 -0.3 .
1 136 PHE 7 18 64 11 17.2 -1.0 >sigma
1 137 ASN 6 14 34 6 17.6 -1.0 >sigma
1 138 LEU 7 13 31 6 19.4 -0.9 .
1 139 ASN 6 11 37 6 16.2 -1.1 >sigma
1 140 SER 4 1 20 1 5.0 -1.8 >sigma
1 141 LEU 7 12 39 7 17.9 -1.0 .
1 142 LEU 7 36 66 19 28.8 -0.3 .
1 143 THR 4 15 14 5 35.7 0.1 .
1 144 GLY 3 14 12 5 41.7 0.5 .
1 145 PRO 5 10 27 7 25.9 -0.5 .
1 146 GLU 5 3 20 2 10.0 -1.5 >sigma
1 147 LEU 7 13 31 10 32.3 -0.1 .
1 148 ILE 6 55 49 27 55.1 1.4 >sigma
1 149 SER 4 25 22 13 59.1 1.6 >sigma
1 150 ASP 4 17 22 9 40.9 0.5 .
1 151 THR 4 19 15 5 33.3 -0.0 .
1 152 TYR 6 40 45 21 46.7 0.8 .
1 153 LEU 7 65 88 41 46.6 0.8 .
1 154 ALA 3 30 36 19 52.8 1.2 >sigma
1 155 LEU 7 45 31 17 54.8 1.3 >sigma
1 156 PHE 7 59 59 28 47.5 0.9 .
1 157 LEU 7 62 80 32 40.0 0.4 .
1 158 ALA 3 30 22 10 45.5 0.8 .
1 159 GLN 7 32 28 16 57.1 1.5 >sigma
1 160 LEU 7 74 63 26 41.3 0.5 .
1 161 GLN 7 33 66 16 24.2 -0.6 .
1 162 GLN 7 10 13 5 38.5 0.3 .
1 163 GLU 5 22 17 8 47.1 0.9 .
1 164 GLY 3 12 13 5 38.5 0.3 .
1 165 TYR 6 30 35 10 28.6 -0.3 .
1 166 SER 4 21 29 11 37.9 0.3 .
1 167 ILE 6 68 83 37 44.6 0.7 .
1 168 PHE 7 45 83 27 32.5 -0.1 .
1 169 VAL 5 22 48 13 27.1 -0.4 .
1 170 VAL 5 31 54 13 24.1 -0.6 .
1 171 LYS 7 30 37 17 45.9 0.8 .
1 172 GLY 3 15 15 8 53.3 1.2 >sigma
1 173 ASP 4 14 11 6 54.5 1.3 >sigma
1 174 LEU 7 27 39 10 25.6 -0.5 .
1 175 PRO 5 22 31 12 38.7 0.3 .
1 176 ASP 4 5 12 3 25.0 -0.5 .
1 177 CYS 4 13 22 6 27.3 -0.4 .
1 178 GLU 5 13 22 7 31.8 -0.1 .
1 179 ALA 3 24 34 11 32.4 -0.1 .
1 180 ASP 4 6 19 4 21.1 -0.8 .
1 181 GLN 7 3 18 1 5.6 -1.8 >sigma
1 182 LEU 7 17 51 8 15.7 -1.1 >sigma
1 183 LEU 7 13 33 7 21.2 -0.8 .
1 184 GLN 7 5 21 5 23.8 -0.6 .
1 185 MET 6 6 14 3 21.4 -0.8 .
1 186 ILE 6 15 21 10 47.6 0.9 .
1 187 ARG 7 7 12 7 58.3 1.6 >sigma
1 188 VAL 5 1 10 1 10.0 -1.5 >sigma
1 189 GLN 7 2 10 0 0.0 -2.1 >sigma
1 190 GLN 7 2 5 0 0.0 -2.1 >sigma
stop_
save_
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