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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417988 |
2do8   |
7121 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2do8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 188
_NOE_completeness_stats.Total_atom_count 2931
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1021
_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 36.7
_NOE_completeness_stats.Constraint_unexpanded_count 1606
_NOE_completeness_stats.Constraint_count 1606
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2022
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 473
_NOE_completeness_stats.Constraint_surplus_count 84
_NOE_completeness_stats.Constraint_observed_count 1049
_NOE_completeness_stats.Constraint_expected_count 1955
_NOE_completeness_stats.Constraint_matched_count 718
_NOE_completeness_stats.Constraint_unmatched_count 331
_NOE_completeness_stats.Constraint_exp_nonobs_count 1237
_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 512 788 365 46.3 1.0 >sigma
medium-range 124 286 80 28.0 -0.6 .
long-range 413 881 273 31.0 -0.4 .
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 3 0 2 0 0 1 0 0 0 . 0 25.0 25.0
shell 2.00 2.50 180 119 1 50 31 11 6 2 6 3 . 9 66.1 63.5
shell 2.50 3.00 363 180 0 16 46 42 17 14 14 6 . 25 49.6 54.4
shell 3.00 3.50 579 225 0 0 29 59 45 31 24 16 . 21 38.9 46.5
shell 3.50 4.00 821 191 0 0 0 42 33 46 23 19 . 28 23.3 36.7
shell 4.00 4.50 1330 185 0 0 0 1 19 58 43 25 . 39 13.9 27.5
shell 4.50 5.00 2002 84 0 0 0 0 1 9 16 27 . 31 4.2 18.7
shell 5.00 5.50 2563 43 0 0 0 0 0 1 3 12 . 27 1.7 13.1
shell 5.50 6.00 2940 16 0 0 0 0 0 0 0 2 . 14 0.5 9.7
shell 6.00 6.50 3261 1 0 0 0 0 0 0 0 0 . 1 0.0 7.5
shell 6.50 7.00 3601 1 0 0 0 0 0 0 0 0 . 1 0.0 5.9
shell 7.00 7.50 3996 1 0 0 0 0 0 0 0 0 . 1 0.0 4.8
shell 7.50 8.00 4602 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 8.00 8.50 4904 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.50 9.00 5279 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 36433 1049 1 68 106 155 122 161 129 110 . 197 . .
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 4 0 0.0 -1.7 >sigma
1 2 PHE 7 10 28 7 25.0 -0.5 .
1 3 GLY 3 0 7 0 0.0 -1.7 >sigma
1 4 ASN 6 0 9 0 0.0 -1.7 >sigma
1 5 LEU 7 18 46 10 21.7 -0.6 .
1 6 GLN 7 19 22 11 50.0 0.8 .
1 7 GLY 3 11 18 9 50.0 0.8 .
1 8 LYS 7 23 46 15 32.6 -0.1 .
1 9 PHE 7 23 53 15 28.3 -0.3 .
1 10 ILE 6 25 59 23 39.0 0.2 .
1 11 ILE 6 19 46 17 37.0 0.1 .
1 12 ALA 3 0 15 0 0.0 -1.7 >sigma
1 13 THR 4 0 8 0 0.0 -1.7 >sigma
1 14 PRO 5 0 11 0 0.0 -1.7 >sigma
1 15 GLU 5 0 10 0 0.0 -1.7 >sigma
1 16 MET 6 0 10 0 0.0 -1.7 >sigma
1 17 ASP 4 0 9 0 0.0 -1.7 >sigma
1 18 ASP 4 0 8 0 0.0 -1.7 >sigma
1 19 GLU 5 1 9 1 11.1 -1.1 >sigma
1 20 TYR 6 8 11 5 45.5 0.5 .
1 21 PHE 7 10 8 7 87.5 2.6 >sigma
1 22 ASP 4 11 6 4 66.7 1.6 >sigma
1 23 ARG 7 6 6 3 50.0 0.8 .
1 24 THR 4 2 9 1 11.1 -1.1 >sigma
1 25 VAL 5 4 34 2 5.9 -1.4 >sigma
1 26 ILE 6 9 34 5 14.7 -1.0 .
1 27 TYR 6 23 57 17 29.8 -0.2 .
1 28 ILE 6 41 59 31 52.5 0.9 .
1 29 CYS 4 18 20 11 55.0 1.0 >sigma
1 30 GLU 5 16 25 10 40.0 0.3 .
1 31 HIS 6 12 24 8 33.3 -0.0 .
1 32 ASN 6 7 10 3 30.0 -0.2 .
1 33 ASP 4 3 8 2 25.0 -0.5 .
1 34 ASN 6 5 10 5 50.0 0.8 .
1 35 GLY 3 10 15 6 40.0 0.3 .
1 36 THR 4 15 26 11 42.3 0.4 .
1 37 ILE 6 25 39 14 35.9 0.1 .
1 38 GLY 3 18 23 12 52.2 0.9 .
1 39 VAL 5 17 37 11 29.7 -0.2 .
1 40 ILE 6 24 52 14 26.9 -0.4 .
1 41 ILE 6 12 26 9 34.6 0.0 .
1 42 ASN 6 8 11 5 45.5 0.5 .
1 43 THR 4 12 18 7 38.9 0.2 .
1 44 PRO 5 6 22 6 27.3 -0.3 .
1 45 THR 4 24 23 15 65.2 1.5 >sigma
1 46 ASP 4 6 8 5 62.5 1.4 >sigma
1 47 LEU 7 24 35 16 45.7 0.6 .
1 48 SER 4 14 30 13 43.3 0.4 .
1 49 VAL 5 23 51 17 33.3 -0.0 .
1 50 LEU 7 18 34 9 26.5 -0.4 .
1 51 GLU 5 20 30 14 46.7 0.6 .
1 52 LEU 7 16 43 13 30.2 -0.2 .
1 53 LEU 7 31 38 16 42.1 0.4 .
1 54 THR 4 14 11 7 63.6 1.4 >sigma
1 55 ARG 7 9 15 6 40.0 0.3 .
1 56 MET 6 7 13 6 46.2 0.6 .
1 57 ASP 4 6 8 6 75.0 2.0 >sigma
1 58 PHE 7 10 18 7 38.9 0.2 .
1 59 GLN 7 0 10 0 0.0 -1.7 >sigma
1 60 MET 6 2 8 2 25.0 -0.5 .
1 61 ALA 3 4 7 4 57.1 1.1 >sigma
1 62 LYS 7 5 10 2 20.0 -0.7 .
1 63 PRO 5 0 9 0 0.0 -1.7 >sigma
1 64 ARG 7 0 8 0 0.0 -1.7 >sigma
1 65 ILE 6 0 10 0 0.0 -1.7 >sigma
1 66 TYR 6 0 10 0 0.0 -1.7 >sigma
1 67 THR 4 0 9 0 0.0 -1.7 >sigma
1 68 GLN 7 2 7 1 14.3 -1.0 .
1 69 ASP 4 5 10 1 10.0 -1.2 >sigma
1 70 GLN 7 12 14 2 14.3 -1.0 .
1 71 MET 6 12 12 7 58.3 1.2 >sigma
1 72 VAL 5 28 53 21 39.6 0.3 .
1 73 LEU 7 22 30 15 50.0 0.8 .
1 74 ASN 6 21 24 15 62.5 1.4 >sigma
1 75 GLY 3 5 20 3 15.0 -0.9 .
1 76 GLY 3 4 19 2 10.5 -1.2 >sigma
1 77 PRO 5 6 17 5 29.4 -0.2 .
1 78 VAL 5 27 26 15 57.7 1.1 >sigma
1 79 ASN 6 16 20 8 40.0 0.3 .
1 80 GLN 7 11 20 8 40.0 0.3 .
1 81 ASP 4 11 13 8 61.5 1.3 >sigma
1 82 ARG 7 13 19 8 42.1 0.4 .
1 83 GLY 3 12 13 7 53.8 0.9 .
1 84 PHE 7 18 30 15 50.0 0.8 .
1 85 ILE 6 38 49 26 53.1 0.9 .
1 86 VAL 5 20 44 11 25.0 -0.5 .
1 87 HIS 6 16 30 12 40.0 0.3 .
1 88 SER 4 12 17 11 64.7 1.5 >sigma
1 89 LYS 7 13 13 9 69.2 1.7 >sigma
1 90 THR 4 10 16 7 43.8 0.5 .
1 91 ASP 4 3 8 3 37.5 0.2 .
1 92 HIS 6 5 7 5 71.4 1.8 >sigma
1 93 GLU 5 6 7 6 85.7 2.5 >sigma
1 94 PHE 7 5 8 5 62.5 1.4 >sigma
1 95 THR 4 5 11 5 45.5 0.5 .
1 96 HIS 6 8 12 6 50.0 0.8 .
1 97 SER 4 10 12 8 66.7 1.6 >sigma
1 98 TYR 6 14 22 10 45.5 0.5 .
1 99 LYS 7 8 14 4 28.6 -0.3 .
1 100 VAL 5 23 41 18 43.9 0.5 .
1 101 THR 4 11 22 10 45.5 0.5 .
1 102 ASP 4 3 14 3 21.4 -0.6 .
1 103 ASP 4 8 18 6 33.3 -0.0 .
1 104 ILE 6 21 52 16 30.8 -0.2 .
1 105 THR 4 13 21 9 42.9 0.4 .
1 106 LEU 7 27 49 21 42.9 0.4 .
1 107 THR 4 20 31 15 48.4 0.7 .
1 108 THR 4 9 15 6 40.0 0.3 .
1 109 SER 4 5 13 3 23.1 -0.5 .
1 110 GLY 3 3 10 2 20.0 -0.7 .
1 111 ASP 4 9 20 7 35.0 0.0 .
1 112 VAL 5 31 36 22 61.1 1.3 >sigma
1 113 LEU 7 23 27 14 51.9 0.8 .
1 114 ASP 4 15 11 10 90.9 2.7 >sigma
1 115 SER 4 8 19 8 42.1 0.4 .
1 116 PHE 7 12 20 5 25.0 -0.5 .
1 117 GLY 3 0 8 0 0.0 -1.7 >sigma
1 118 THR 4 7 15 4 26.7 -0.4 .
1 119 GLN 7 3 10 2 20.0 -0.7 .
1 120 THR 4 11 14 8 57.1 1.1 >sigma
1 121 ALA 3 12 16 5 31.3 -0.2 .
1 122 PRO 5 8 32 7 21.9 -0.6 .
1 123 GLU 5 12 19 10 52.6 0.9 .
1 124 LYS 7 19 32 11 34.4 0.0 .
1 125 PHE 7 32 31 14 45.2 0.5 .
1 126 ILE 6 22 36 14 38.9 0.2 .
1 127 VAL 5 23 40 14 35.0 0.0 .
1 128 CYS 4 18 25 13 52.0 0.9 .
1 129 LEU 7 24 39 17 43.6 0.4 .
1 130 GLY 3 15 22 11 50.0 0.8 .
1 131 CYS 4 14 23 8 34.8 0.0 .
1 132 SER 4 15 25 12 48.0 0.7 .
1 133 THR 4 13 24 6 25.0 -0.5 .
1 134 TRP 10 21 42 14 33.3 -0.0 .
1 135 LYS 7 7 17 4 23.5 -0.5 .
1 136 PRO 5 2 12 1 8.3 -1.3 >sigma
1 137 HIS 6 4 8 4 50.0 0.8 .
1 138 GLN 7 8 24 7 29.2 -0.3 .
1 139 LEU 7 33 57 27 47.4 0.6 .
1 140 GLU 5 12 23 11 47.8 0.7 .
1 141 GLN 7 9 16 8 50.0 0.8 .
1 142 GLU 5 11 33 8 24.2 -0.5 .
1 143 ILE 6 29 62 23 37.1 0.1 .
1 144 ALA 3 14 15 10 66.7 1.6 >sigma
1 145 GLN 7 16 22 12 54.5 1.0 .
1 146 ASN 6 14 15 8 53.3 0.9 .
1 147 TYR 6 8 19 7 36.8 0.1 .
1 148 TRP 10 26 56 21 37.5 0.2 .
1 149 LEU 7 15 29 12 41.4 0.3 .
1 150 LEU 7 28 35 15 42.9 0.4 .
1 151 SER 4 19 18 9 50.0 0.8 .
1 152 GLU 5 7 21 6 28.6 -0.3 .
1 153 ALA 3 15 28 12 42.9 0.4 .
1 154 ASN 6 2 7 2 28.6 -0.3 .
1 155 ASN 6 0 9 0 0.0 -1.7 >sigma
1 156 GLN 7 14 18 9 50.0 0.8 .
1 157 THR 4 12 20 10 50.0 0.8 .
1 158 LEU 7 29 42 22 52.4 0.9 .
1 159 PHE 7 21 48 15 31.3 -0.2 .
1 160 GLU 5 17 18 9 50.0 0.8 .
1 161 THR 4 7 14 5 35.7 0.1 .
1 162 SER 4 0 8 0 0.0 -1.7 >sigma
1 163 TYR 6 1 8 0 0.0 -1.7 >sigma
1 164 LEU 7 5 12 5 41.7 0.4 .
1 165 ASP 4 5 12 5 41.7 0.4 .
1 166 ARG 7 0 9 0 0.0 -1.7 >sigma
1 167 TRP 10 0 9 0 0.0 -1.7 >sigma
1 168 VAL 5 0 9 0 0.0 -1.7 >sigma
1 169 GLU 5 3 12 3 25.0 -0.5 .
1 170 ALA 3 11 22 6 27.3 -0.3 .
1 171 ASN 6 1 16 1 6.3 -1.4 >sigma
1 172 GLU 5 9 20 6 30.0 -0.2 .
1 173 MET 6 7 18 5 27.8 -0.3 .
1 174 LEU 7 14 20 9 45.0 0.5 .
1 175 GLY 3 5 10 4 40.0 0.3 .
1 176 ILE 6 9 16 5 31.3 -0.2 .
1 177 SER 4 3 9 1 11.1 -1.1 >sigma
1 178 GLY 3 2 7 2 28.6 -0.3 .
1 179 ILE 6 8 7 5 71.4 1.8 >sigma
1 180 LEU 7 13 12 5 41.7 0.4 .
1 181 ALA 3 5 7 2 28.6 -0.3 .
1 182 PRO 5 0 7 0 0.0 -1.7 >sigma
1 183 ALA 3 0 6 0 0.0 -1.7 >sigma
1 184 GLY 3 0 6 0 0.0 -1.7 >sigma
1 185 ARG 7 0 8 0 0.0 -1.7 >sigma
1 186 ALA 3 3 8 3 37.5 0.2 .
1 187 LEU 7 3 7 3 42.9 0.4 .
1 188 GLU 5 0 4 0 0.0 -1.7 >sigma
stop_
save_
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