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 |
|
|
600757 |
5hvc   |
30007 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5hvc
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 95
_NOE_completeness_stats.Total_atom_count 1447
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 502
_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 31.0
_NOE_completeness_stats.Constraint_unexpanded_count 1557
_NOE_completeness_stats.Constraint_count 6575
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1833
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 809
_NOE_completeness_stats.Constraint_surplus_count 651
_NOE_completeness_stats.Constraint_observed_count 5115
_NOE_completeness_stats.Constraint_expected_count 1603
_NOE_completeness_stats.Constraint_matched_count 497
_NOE_completeness_stats.Constraint_unmatched_count 4618
_NOE_completeness_stats.Constraint_exp_nonobs_count 1106
_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 444 492 259 52.6 0.8 .
medium-range 539 459 163 35.5 0.1 .
long-range 4132 652 75 11.5 -0.9 .
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 31 7 0 0 4 2 1 0 0 0 . 0 22.6 22.6
shell 2.00 2.50 171 67 0 12 24 21 6 4 0 0 . 0 39.2 36.6
shell 2.50 3.00 279 106 0 4 39 36 22 4 1 0 . 0 38.0 37.4
shell 3.00 3.50 407 132 2 8 26 50 28 11 7 0 . 0 32.4 35.1
shell 3.50 4.00 715 185 0 2 32 60 48 37 6 0 . 0 25.9 31.0
shell 4.00 4.50 930 137 2 2 8 21 46 41 14 3 . 0 14.7 25.0
shell 4.50 5.00 1289 110 3 7 22 22 20 26 8 0 . 1 8.5 19.5
shell 5.00 5.50 1604 94 1 7 23 22 16 13 10 1 . 0 5.9 15.4
shell 5.50 6.00 1759 78 0 9 23 14 12 15 5 0 . 0 4.4 12.7
shell 6.00 6.50 1940 66 3 4 17 25 8 5 2 0 . 0 3.4 10.8
shell 6.50 7.00 2101 59 1 10 9 19 11 6 3 0 . 0 2.8 9.3
shell 7.00 7.50 2293 70 0 7 19 22 10 7 4 0 . 0 3.1 8.2
shell 7.50 8.00 2479 101 1 10 32 27 21 7 3 0 . 0 4.1 7.6
shell 8.00 8.50 2662 91 2 7 21 36 10 11 4 0 . 0 3.4 7.0
shell 8.50 9.00 2788 76 1 8 20 18 12 14 3 0 . 0 2.7 6.4
sums . . 21448 1379 16 97 319 395 271 201 70 4 . 1 . .
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 2 0 0.0 -1.9 >sigma
1 2 SER 4 21 6 0 0.0 -1.9 >sigma
1 3 HIS 6 46 14 3 21.4 -0.7 .
1 4 MET 6 119 45 8 17.8 -0.9 .
1 5 ARG 7 122 11 4 36.4 0.1 .
1 6 LEU 7 95 35 5 14.3 -1.1 >sigma
1 7 ASN 6 70 8 3 37.5 0.1 .
1 8 GLY 3 40 7 2 28.6 -0.4 .
1 9 LEU 7 112 34 18 52.9 1.0 .
1 10 SER 4 115 18 15 83.3 2.6 >sigma
1 11 PRO 5 189 18 14 77.8 2.3 >sigma
1 12 GLN 7 136 25 16 64.0 1.6 >sigma
1 13 GLN 7 141 35 19 54.3 1.0 >sigma
1 14 GLN 7 248 46 25 54.3 1.0 >sigma
1 15 GLN 7 290 34 19 55.9 1.1 >sigma
1 16 GLN 7 189 25 11 44.0 0.5 .
1 17 THR 4 147 26 12 46.2 0.6 .
1 18 LEU 7 143 65 13 20.0 -0.8 .
1 19 ALA 3 82 29 11 37.9 0.1 .
1 20 THR 4 129 23 8 34.8 -0.0 .
1 21 LEU 7 218 55 12 21.8 -0.7 .
1 22 VAL 5 96 66 12 18.2 -0.9 .
1 23 ALA 3 77 37 9 24.3 -0.6 .
1 24 ALA 3 37 32 9 28.1 -0.4 .
1 25 ALA 3 49 33 4 12.1 -1.2 >sigma
1 26 THR 4 58 53 8 15.1 -1.1 >sigma
1 27 ALA 3 44 38 9 23.7 -0.6 .
1 28 THR 4 41 23 7 30.4 -0.3 .
1 29 VAL 5 91 55 7 12.7 -1.2 >sigma
1 30 LEU 7 50 54 10 18.5 -0.9 .
1 31 GLY 3 71 12 4 33.3 -0.1 .
1 32 HIS 6 9 24 4 16.7 -1.0 >sigma
1 33 HIS 6 46 16 0 0.0 -1.9 >sigma
1 34 THR 4 38 22 4 18.2 -0.9 .
1 35 PRO 5 165 43 14 32.6 -0.1 .
1 36 GLU 5 68 19 11 57.9 1.2 >sigma
1 37 SER 4 98 18 9 50.0 0.8 .
1 38 ILE 6 102 54 7 13.0 -1.2 >sigma
1 39 SER 4 49 19 4 21.1 -0.8 .
1 40 PRO 5 134 31 18 58.1 1.2 >sigma
1 41 ALA 3 54 17 7 41.2 0.3 .
1 42 THR 4 64 30 6 20.0 -0.8 .
1 43 ALA 3 30 27 6 22.2 -0.7 .
1 44 PHE 7 59 84 20 23.8 -0.6 .
1 45 LYS 7 169 21 12 57.1 1.2 >sigma
1 46 ASP 4 52 19 9 47.4 0.7 .
1 47 LEU 7 168 53 12 22.6 -0.7 .
1 48 GLY 3 83 14 8 57.1 1.2 >sigma
1 49 ILE 6 134 73 14 19.2 -0.9 .
1 50 ASP 4 90 17 8 47.1 0.6 .
1 51 SER 4 109 14 8 57.1 1.2 >sigma
1 52 LEU 7 139 18 13 72.2 2.0 >sigma
1 53 THR 4 135 42 15 35.7 0.0 .
1 54 ALA 3 86 33 12 36.4 0.1 .
1 55 LEU 7 171 44 19 43.2 0.4 .
1 56 GLU 5 136 42 17 40.5 0.3 .
1 57 LEU 7 164 77 15 19.5 -0.8 .
1 58 ARG 7 275 55 20 36.4 0.1 .
1 59 ASN 6 112 32 18 56.3 1.1 >sigma
1 60 THR 4 54 27 11 40.7 0.3 .
1 61 LEU 7 114 72 13 18.1 -0.9 .
1 62 THR 4 40 35 10 28.6 -0.4 .
1 63 HIS 6 95 22 10 45.5 0.6 .
1 64 ASN 6 63 35 12 34.3 -0.0 .
1 65 THR 4 55 53 15 28.3 -0.4 .
1 66 GLY 3 43 14 7 50.0 0.8 .
1 67 LEU 7 43 57 10 17.5 -1.0 .
1 68 ASP 4 56 12 3 25.0 -0.6 .
1 69 LEU 7 54 55 2 3.6 -1.7 >sigma
1 70 PRO 5 138 24 8 33.3 -0.1 .
1 71 PRO 5 165 29 12 41.4 0.3 .
1 72 THR 4 89 24 11 45.8 0.6 .
1 73 LEU 7 94 67 14 20.9 -0.8 .
1 74 ILE 6 124 70 10 14.3 -1.1 >sigma
1 75 PHE 7 141 29 11 37.9 0.1 .
1 76 ASP 4 134 16 13 81.3 2.5 >sigma
1 77 HIS 6 102 28 14 50.0 0.8 .
1 78 PRO 5 185 23 5 21.7 -0.7 .
1 79 THR 4 35 36 9 25.0 -0.6 .
1 80 PRO 5 161 49 19 38.8 0.2 .
1 81 HIS 6 75 30 24 80.0 2.4 >sigma
1 82 ALA 3 72 29 12 41.4 0.3 .
1 83 LEU 7 127 75 14 18.7 -0.9 .
1 84 THR 4 103 37 10 27.0 -0.4 .
1 85 GLN 7 188 24 12 50.0 0.8 .
1 86 HIS 6 163 37 16 43.2 0.4 .
1 87 LEU 7 152 68 13 19.1 -0.9 .
1 88 HIS 6 219 39 17 43.6 0.5 .
1 89 THR 4 164 24 12 50.0 0.8 .
1 90 ARG 7 206 47 15 31.9 -0.2 .
1 91 LEU 7 117 53 5 9.4 -1.4 >sigma
1 92 THR 4 108 16 6 37.5 0.1 .
1 93 GLN 7 168 18 7 38.9 0.2 .
1 94 SER 4 75 7 3 42.9 0.4 .
1 95 HIS 6 103 3 2 66.7 1.7 >sigma
stop_
save_
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