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 |
|
|
451185 |
2ro5   |
11034 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ro5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 110
_NOE_completeness_stats.Total_atom_count 1866
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 642
_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 43.2
_NOE_completeness_stats.Constraint_unexpanded_count 3249
_NOE_completeness_stats.Constraint_count 9089
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2777
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 81
_NOE_completeness_stats.Constraint_intraresidue_count 1282
_NOE_completeness_stats.Constraint_surplus_count 1788
_NOE_completeness_stats.Constraint_observed_count 5938
_NOE_completeness_stats.Constraint_expected_count 2188
_NOE_completeness_stats.Constraint_matched_count 945
_NOE_completeness_stats.Constraint_unmatched_count 4993
_NOE_completeness_stats.Constraint_exp_nonobs_count 1243
_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 861 537 354 65.9 1.4 >sigma
medium-range 716 503 199 39.6 -0.2 .
long-range 1284 482 158 32.8 -0.6 .
intermolecular 3077 666 234 35.1 -0.5 .
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 2.00 107 69 12 18 19 5 2 1 0 0 . 12 64.5 64.5
shell 2.00 2.50 251 158 10 58 29 25 22 1 0 1 . 12 62.9 63.4
shell 2.50 3.00 338 168 2 42 48 28 27 11 2 2 . 6 49.7 56.8
shell 3.00 3.50 602 259 2 20 98 45 33 14 13 3 . 31 43.0 50.4
shell 3.50 4.00 890 291 2 5 45 67 58 31 12 4 . 67 32.7 43.2
shell 4.00 4.50 1518 431 1 4 27 52 107 63 35 8 . 134 28.4 37.1
shell 4.50 5.00 1712 370 1 1 10 25 57 64 27 8 . 177 21.6 32.2
shell 5.00 5.50 2118 322 0 9 7 21 39 33 23 4 . 186 15.2 27.4
shell 5.50 6.00 2499 260 0 9 3 11 19 15 14 2 . 187 10.4 23.2
shell 6.00 6.50 2881 200 0 4 5 1 8 9 3 0 . 170 6.9 19.6
shell 6.50 7.00 3175 159 0 1 3 4 8 5 5 0 . 133 5.0 16.7
shell 7.00 7.50 3365 135 2 1 4 4 5 8 3 0 . 108 4.0 14.5
shell 7.50 8.00 3557 115 0 9 4 5 5 2 0 0 . 90 3.2 12.8
shell 8.00 8.50 3953 87 2 10 3 10 2 2 1 0 . 57 2.2 11.2
shell 8.50 9.00 4300 84 0 6 5 4 0 3 0 0 . 66 2.0 9.9
sums . . 31266 3108 34 197 310 307 392 262 138 32 . 1,436 . .
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 -3.2 >sigma
1 2 LYS 7 62 24 5 20.8 -1.7 >sigma
1 3 ALA 3 43 24 10 41.7 -0.3 .
1 4 THR 4 94 24 13 54.2 0.6 .
1 5 GLY 3 79 20 9 45.0 -0.0 .
1 6 ILE 6 149 32 15 46.9 0.1 .
1 7 VAL 5 127 42 25 59.5 1.0 .
1 8 ARG 7 189 50 23 46.0 0.0 .
1 9 ARG 7 134 37 23 62.2 1.2 >sigma
1 10 ILE 6 193 61 34 55.7 0.7 .
1 11 ASP 4 80 16 9 56.3 0.8 .
1 12 ASP 4 31 11 5 45.5 0.0 .
1 13 LEU 7 154 40 17 42.5 -0.2 .
1 14 GLY 3 86 21 15 71.4 1.8 >sigma
1 15 ARG 7 184 70 37 52.9 0.5 .
1 16 VAL 5 107 75 27 36.0 -0.7 .
1 17 VAL 5 142 44 24 54.5 0.6 .
1 18 ILE 6 130 66 13 19.7 -1.8 >sigma
1 19 PRO 5 126 32 18 56.3 0.8 .
1 20 LYS 7 133 29 14 48.3 0.2 .
1 21 GLU 5 90 30 12 40.0 -0.4 .
1 22 ILE 6 153 54 24 44.4 -0.1 .
1 23 ARG 7 126 60 23 38.3 -0.5 .
1 24 ARG 7 114 35 15 42.9 -0.2 .
1 25 THR 4 83 21 14 66.7 1.5 >sigma
1 26 LEU 7 147 59 23 39.0 -0.5 .
1 27 ARG 7 60 14 9 64.3 1.3 >sigma
1 28 ILE 6 135 58 28 48.3 0.2 .
1 29 ARG 7 94 36 12 33.3 -0.9 .
1 30 GLU 5 91 25 14 56.0 0.7 .
1 31 GLY 3 54 27 11 40.7 -0.3 .
1 32 ASP 4 102 36 22 61.1 1.1 >sigma
1 33 PRO 5 171 45 29 64.4 1.3 >sigma
1 34 LEU 7 184 65 22 33.8 -0.8 .
1 35 GLU 5 141 50 14 28.0 -1.2 >sigma
1 36 ILE 6 141 65 15 23.1 -1.6 >sigma
1 37 PHE 7 127 56 15 26.8 -1.3 >sigma
1 38 VAL 5 154 59 33 55.9 0.7 .
1 39 ASP 4 94 29 19 65.5 1.4 >sigma
1 40 ARG 7 85 32 15 46.9 0.1 .
1 41 ASP 4 60 19 12 63.2 1.3 >sigma
1 42 GLY 3 50 21 8 38.1 -0.5 .
1 43 GLU 5 124 49 26 53.1 0.5 .
1 44 VAL 5 138 65 27 41.5 -0.3 .
1 45 ILE 6 193 68 36 52.9 0.5 .
1 46 LEU 7 146 88 24 27.3 -1.3 >sigma
1 47 LYS 7 154 75 19 25.3 -1.4 >sigma
1 48 LYS 7 180 63 20 31.7 -1.0 .
1 49 TYR 6 130 44 23 52.3 0.5 .
1 50 SER 4 46 21 11 52.4 0.5 .
1 51 PRO 5 57 23 7 30.4 -1.1 >sigma
1 52 ILE 6 69 36 16 44.4 -0.1 .
1 53 SER 4 49 20 8 40.0 -0.4 .
1 54 GLU 5 29 8 6 75.0 2.1 >sigma
1 55 LEU 7 27 16 8 50.0 0.3 .
2 1 MET 6 0 4 0 0.0 -3.2 >sigma
2 2 LYS 7 68 22 7 31.8 -1.0 .
2 3 ALA 3 43 25 8 32.0 -0.9 .
2 4 THR 4 89 24 11 45.8 0.0 .
2 5 GLY 3 78 18 7 38.9 -0.5 .
2 6 ILE 6 137 31 14 45.2 -0.0 .
2 7 VAL 5 124 41 21 51.2 0.4 .
2 8 ARG 7 191 45 21 46.7 0.1 .
2 9 ARG 7 144 38 24 63.2 1.3 >sigma
2 10 ILE 6 188 61 34 55.7 0.7 .
2 11 ASP 4 82 15 9 60.0 1.0 >sigma
2 12 ASP 4 31 9 5 55.6 0.7 .
2 13 LEU 7 148 41 20 48.8 0.2 .
2 14 GLY 3 91 20 14 70.0 1.7 >sigma
2 15 ARG 7 175 66 36 54.5 0.6 .
2 16 VAL 5 99 72 25 34.7 -0.8 .
2 17 VAL 5 117 46 23 50.0 0.3 .
2 18 ILE 6 115 65 13 20.0 -1.8 >sigma
2 19 PRO 5 128 33 17 51.5 0.4 .
2 20 LYS 7 131 30 16 53.3 0.6 .
2 21 GLU 5 91 27 13 48.1 0.2 .
2 22 ILE 6 139 57 24 42.1 -0.2 .
2 23 ARG 7 126 62 24 38.7 -0.5 .
2 24 ARG 7 116 32 15 46.9 0.1 .
2 25 THR 4 73 21 14 66.7 1.5 >sigma
2 26 LEU 7 121 58 19 32.8 -0.9 .
2 27 ARG 7 59 14 8 57.1 0.8 .
2 28 ILE 6 120 61 25 41.0 -0.3 .
2 29 ARG 7 94 38 12 31.6 -1.0 .
2 30 GLU 5 93 25 13 52.0 0.5 .
2 31 GLY 3 53 27 11 40.7 -0.3 .
2 32 ASP 4 103 34 18 52.9 0.5 .
2 33 PRO 5 165 46 26 56.5 0.8 .
2 34 LEU 7 167 65 20 30.8 -1.0 >sigma
2 35 GLU 5 132 50 17 34.0 -0.8 .
2 36 ILE 6 132 68 14 20.6 -1.8 >sigma
2 37 PHE 7 128 55 18 32.7 -0.9 .
2 38 VAL 5 136 63 32 50.8 0.4 .
2 39 ASP 4 82 28 20 71.4 1.8 >sigma
2 40 ARG 7 82 31 15 48.4 0.2 .
2 41 ASP 4 65 21 12 57.1 0.8 .
2 42 GLY 3 54 24 10 41.7 -0.3 .
2 43 GLU 5 128 45 24 53.3 0.6 .
2 44 VAL 5 135 65 25 38.5 -0.5 .
2 45 ILE 6 184 64 34 53.1 0.5 .
2 46 LEU 7 143 88 23 26.1 -1.4 >sigma
2 47 LYS 7 149 78 23 29.5 -1.1 >sigma
2 48 LYS 7 170 59 19 32.2 -0.9 .
2 49 TYR 6 133 47 23 48.9 0.2 .
2 50 SER 4 44 22 11 50.0 0.3 .
2 51 PRO 5 61 23 8 34.8 -0.8 .
2 52 ILE 6 69 33 16 48.5 0.2 .
2 53 SER 4 54 20 9 45.0 -0.0 .
2 54 GLU 5 28 9 7 77.8 2.3 >sigma
2 55 LEU 7 27 16 7 43.8 -0.1 .
stop_
save_
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