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 |
|
|
408765 |
1z0r   |
4281 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1z0r
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 7
_NOE_completeness_stats.Residue_count 106
_NOE_completeness_stats.Total_atom_count 1792
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 610
_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 46.9
_NOE_completeness_stats.Constraint_unexpanded_count 2685
_NOE_completeness_stats.Constraint_count 9128
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2618
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 125
_NOE_completeness_stats.Constraint_intraresidue_count 1033
_NOE_completeness_stats.Constraint_surplus_count 1308
_NOE_completeness_stats.Constraint_observed_count 6662
_NOE_completeness_stats.Constraint_expected_count 2108
_NOE_completeness_stats.Constraint_matched_count 988
_NOE_completeness_stats.Constraint_unmatched_count 5674
_NOE_completeness_stats.Constraint_exp_nonobs_count 1120
_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 1009 532 380 71.4 1.3 >sigma
medium-range 719 430 176 40.9 -0.3 .
long-range 1533 488 160 32.8 -0.7 .
intermolecular 3401 658 272 41.3 -0.3 .
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 77 59 43 7 0 6 1 0 0 0 . 2 76.6 76.6
shell 2.00 2.50 289 197 149 18 5 4 2 3 0 0 . 16 68.2 69.9
shell 2.50 3.00 338 153 20 50 24 19 10 4 0 0 . 26 45.3 58.1
shell 3.00 3.50 510 226 5 39 55 39 20 7 0 0 . 61 44.3 52.3
shell 3.50 4.00 894 353 2 37 59 78 35 15 3 0 . 124 39.5 46.9
shell 4.00 4.50 1351 438 0 26 33 54 67 24 3 0 . 231 32.4 41.2
shell 4.50 5.00 1801 455 5 16 22 40 66 33 3 0 . 270 25.3 35.8
shell 5.00 5.50 2062 305 0 3 14 16 40 30 1 0 . 201 14.8 29.9
shell 5.50 6.00 2341 262 3 10 7 21 31 16 0 0 . 174 11.2 25.3
shell 6.00 6.50 2641 245 5 8 9 16 27 14 0 0 . 166 9.3 21.9
shell 6.50 7.00 2977 175 0 10 11 13 26 7 0 0 . 108 5.9 18.8
shell 7.00 7.50 3350 179 0 12 11 23 19 4 0 0 . 110 5.3 16.4
shell 7.50 8.00 3525 131 8 5 6 8 18 3 0 0 . 83 3.7 14.3
shell 8.00 8.50 3589 114 6 13 5 8 11 4 0 0 . 67 3.2 12.8
shell 8.50 9.00 3900 117 4 7 4 7 14 6 0 0 . 75 3.0 11.5
sums . . 29645 3409 250 261 265 352 387 170 10 0 . 1,714 . .
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 12 0 0.0 -3.2 >sigma
1 2 LYS 7 84 29 10 34.5 -1.0 .
1 3 SER 4 112 34 22 64.7 1.0 .
1 4 THR 4 96 25 10 40.0 -0.6 .
1 5 GLY 3 49 19 11 57.9 0.5 .
1 6 ILE 6 109 46 19 41.3 -0.5 .
1 7 VAL 5 139 41 32 78.0 1.8 >sigma
1 8 ARG 7 219 47 17 36.2 -0.9 .
1 9 LYS 7 159 34 16 47.1 -0.2 .
1 10 VAL 5 186 64 36 56.3 0.4 .
1 11 ASP 4 135 25 10 40.0 -0.6 .
1 12 GLU 5 95 32 18 56.3 0.4 .
1 13 LEU 7 106 30 15 50.0 0.0 .
1 14 GLY 3 106 21 15 71.4 1.4 >sigma
1 15 ARG 7 213 82 41 50.0 0.0 .
1 16 VAL 5 208 67 34 50.7 0.1 .
1 17 VAL 5 131 43 27 62.8 0.8 .
1 18 ILE 6 236 71 33 46.5 -0.2 .
1 19 PRO 5 151 51 25 49.0 -0.0 .
1 20 ILE 6 106 33 19 57.6 0.5 .
1 21 GLU 5 102 34 21 61.8 0.8 .
1 22 LEU 7 178 62 23 37.1 -0.8 .
1 23 ARG 7 239 71 32 45.1 -0.3 .
1 24 ARG 7 114 31 20 64.5 1.0 .
1 25 THR 4 124 37 16 43.2 -0.4 .
1 26 LEU 7 137 59 23 39.0 -0.7 .
1 27 GLY 3 50 13 9 69.2 1.3 >sigma
1 28 ILE 6 164 70 27 38.6 -0.7 .
1 29 ALA 3 91 29 16 55.2 0.4 .
1 30 GLU 5 161 37 22 59.5 0.6 .
1 31 LYS 7 120 29 13 44.8 -0.3 .
1 32 ASP 4 153 28 24 85.7 2.3 >sigma
1 33 ALA 3 123 30 19 63.3 0.9 .
1 34 LEU 7 193 76 29 38.2 -0.7 .
1 35 GLU 5 199 40 24 60.0 0.7 .
1 36 ILE 6 155 63 22 34.9 -1.0 .
1 37 TYR 6 116 55 18 32.7 -1.1 >sigma
1 38 VAL 5 174 59 25 42.4 -0.5 .
1 39 ASP 4 94 23 14 60.9 0.7 .
1 40 ASP 4 55 10 6 60.0 0.7 .
1 41 GLU 5 91 19 9 47.4 -0.2 .
1 42 LYS 7 178 51 22 43.1 -0.4 .
1 43 ILE 6 150 81 29 35.8 -0.9 .
1 44 ILE 6 132 60 32 53.3 0.2 .
1 45 LEU 7 126 82 28 34.1 -1.0 >sigma
1 46 LYS 7 117 40 10 25.0 -1.6 >sigma
1 47 LYS 7 214 30 17 56.7 0.4 .
1 48 TYR 6 115 32 18 56.3 0.4 .
1 49 LYS 7 97 23 9 39.1 -0.7 .
1 50 PRO 5 77 15 7 46.7 -0.2 .
1 51 ASN 6 62 13 5 38.5 -0.7 .
1 52 MET 6 26 5 4 80.0 2.0 >sigma
1 53 THR 4 40 3 3 100.0 3.2 >sigma
2 1 MET 6 0 9 0 0.0 -3.2 >sigma
2 2 LYS 7 83 22 6 27.3 -1.4 >sigma
2 3 SER 4 113 34 18 52.9 0.2 .
2 4 THR 4 93 26 11 42.3 -0.5 .
2 5 GLY 3 49 19 11 57.9 0.5 .
2 6 ILE 6 100 47 17 36.2 -0.9 .
2 7 VAL 5 139 42 30 71.4 1.4 >sigma
2 8 ARG 7 230 47 18 38.3 -0.7 .
2 9 LYS 7 163 34 18 52.9 0.2 .
2 10 VAL 5 153 64 31 48.4 -0.1 .
2 11 ASP 4 125 26 11 42.3 -0.5 .
2 12 GLU 5 90 31 18 58.1 0.5 .
2 13 LEU 7 103 34 14 41.2 -0.5 .
2 14 GLY 3 107 21 13 61.9 0.8 .
2 15 ARG 7 212 86 43 50.0 0.0 .
2 16 VAL 5 182 68 29 42.6 -0.5 .
2 17 VAL 5 113 42 25 59.5 0.6 .
2 18 ILE 6 232 69 31 44.9 -0.3 .
2 19 PRO 5 166 48 25 52.1 0.2 .
2 20 ILE 6 107 31 18 58.1 0.5 .
2 21 GLU 5 101 35 22 62.9 0.8 .
2 22 LEU 7 185 63 23 36.5 -0.9 .
2 23 ARG 7 234 65 32 49.2 -0.0 .
2 24 ARG 7 111 27 19 70.4 1.3 >sigma
2 25 THR 4 122 33 15 45.5 -0.3 .
2 26 LEU 7 128 61 24 39.3 -0.7 .
2 27 GLY 3 48 12 9 75.0 1.6 >sigma
2 28 ILE 6 137 73 28 38.4 -0.7 .
2 29 ALA 3 85 29 15 51.7 0.1 .
2 30 GLU 5 169 38 23 60.5 0.7 .
2 31 LYS 7 101 29 13 44.8 -0.3 .
2 32 ASP 4 144 30 26 86.7 2.4 >sigma
2 33 ALA 3 113 30 17 56.7 0.4 .
2 34 LEU 7 183 75 27 36.0 -0.9 .
2 35 GLU 5 195 38 23 60.5 0.7 .
2 36 ILE 6 145 65 20 30.8 -1.2 >sigma
2 37 TYR 6 116 54 19 35.2 -0.9 .
2 38 VAL 5 172 66 27 40.9 -0.6 .
2 39 ASP 4 98 24 14 58.3 0.6 .
2 40 ASP 4 54 11 6 54.5 0.3 .
2 41 GLU 5 75 18 8 44.4 -0.3 .
2 42 LYS 7 174 47 21 44.7 -0.3 .
2 43 ILE 6 121 77 26 33.8 -1.0 >sigma
2 44 ILE 6 116 60 31 51.7 0.1 .
2 45 LEU 7 97 84 22 26.2 -1.5 >sigma
2 46 LYS 7 112 33 9 27.3 -1.4 >sigma
2 47 LYS 7 209 31 18 58.1 0.5 .
2 48 TYR 6 112 34 18 52.9 0.2 .
2 49 LYS 7 104 21 10 47.6 -0.1 .
2 50 PRO 5 75 16 8 50.0 0.0 .
2 51 ASN 6 62 14 5 35.7 -0.9 .
2 52 MET 6 26 4 3 75.0 1.6 >sigma
2 53 THR 4 33 3 2 66.7 1.1 >sigma
stop_
save_
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