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 |
|
|
637571 |
6h8c   |
34307 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6h8c
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 135
_NOE_completeness_stats.Total_atom_count 2185
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 758
_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 56.0
_NOE_completeness_stats.Constraint_unexpanded_count 2660
_NOE_completeness_stats.Constraint_count 2660
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2082
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 108
_NOE_completeness_stats.Constraint_intraresidue_count 385
_NOE_completeness_stats.Constraint_surplus_count 221
_NOE_completeness_stats.Constraint_observed_count 1946
_NOE_completeness_stats.Constraint_expected_count 1894
_NOE_completeness_stats.Constraint_matched_count 1060
_NOE_completeness_stats.Constraint_unmatched_count 886
_NOE_completeness_stats.Constraint_exp_nonobs_count 834
_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 606 559 361 64.6 1.3 >sigma
medium-range 440 450 225 50.0 -0.6 .
long-range 681 679 371 54.6 -0.0 .
intermolecular 219 206 103 50.0 -0.6 .
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 4 3 0 0 0 1 0 0 0 2 . 0 75.0 75.0
shell 2.00 2.50 188 162 0 16 42 18 25 19 20 10 . 12 86.2 85.9
shell 2.50 3.00 348 267 0 3 50 54 49 25 25 21 . 40 76.7 80.0
shell 3.00 3.50 492 266 0 0 5 33 34 47 40 29 . 78 54.1 67.6
shell 3.50 4.00 862 362 0 0 0 19 88 63 64 42 . 86 42.0 56.0
shell 4.00 4.50 1266 425 0 0 0 0 67 122 75 60 . 101 33.6 47.0
shell 4.50 5.00 1823 268 0 0 0 0 1 61 61 43 . 102 14.7 35.2
shell 5.00 5.50 2055 133 0 0 0 0 0 2 26 35 . 70 6.5 26.8
shell 5.50 6.00 2545 41 0 0 0 0 0 0 1 4 . 36 1.6 20.1
shell 6.00 6.50 2815 13 0 0 0 0 0 0 0 1 . 12 0.5 15.6
shell 6.50 7.00 3040 6 0 0 0 0 0 0 0 0 . 6 0.2 12.6
shell 7.00 7.50 3286 0 0 0 0 0 0 0 0 0 . 0 0.0 10.4
shell 7.50 8.00 3605 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 8.00 8.50 3971 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 8.50 9.00 4228 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
sums . . 30528 1946 0 19 97 125 264 339 312 247 . 543 . .
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 5 4 2 50.0 -0.2 .
1 2 GLY 3 6 7 3 42.9 -0.5 .
1 3 TRP 10 26 42 12 28.6 -1.3 >sigma
1 4 MET 6 17 22 9 40.9 -0.6 .
1 5 PHE 7 11 59 11 18.6 -1.8 >sigma
1 6 LYS 7 7 26 4 15.4 -1.9 >sigma
1 7 GLU 5 7 12 4 33.3 -1.0 >sigma
1 8 ASP 4 6 13 5 38.5 -0.8 .
1 9 HIS 6 6 13 4 30.8 -1.2 >sigma
1 10 SER 4 5 20 3 15.0 -1.9 >sigma
1 11 LEU 7 11 13 7 53.8 0.0 .
1 12 GLU 5 20 16 11 68.8 0.8 .
1 13 HIS 6 12 32 11 34.4 -1.0 .
1 14 ARG 7 25 54 14 25.9 -1.4 >sigma
1 15 CYS 4 13 16 9 56.3 0.1 .
1 16 VAL 5 25 22 14 63.6 0.5 .
1 17 GLU 5 33 34 17 50.0 -0.2 .
1 18 SER 4 14 19 9 47.4 -0.3 .
1 19 ALA 3 23 14 10 71.4 0.9 .
1 20 LYS 7 26 21 15 71.4 0.9 .
1 21 ILE 6 62 61 42 68.9 0.8 .
1 22 ARG 7 23 23 15 65.2 0.6 .
1 23 ALA 3 14 11 7 63.6 0.5 .
1 24 LYS 7 19 17 13 76.5 1.1 >sigma
1 25 TYR 6 46 42 30 71.4 0.9 .
1 26 PRO 5 13 13 5 38.5 -0.8 .
1 27 ASP 4 9 10 4 40.0 -0.7 .
1 28 ARG 7 49 63 30 47.6 -0.3 .
1 29 VAL 5 53 40 30 75.0 1.1 >sigma
1 30 PRO 5 25 32 17 53.1 -0.0 .
1 31 VAL 5 51 46 23 50.0 -0.2 .
1 32 ILE 6 40 47 20 42.6 -0.6 .
1 33 VAL 5 53 37 24 64.9 0.6 .
1 34 GLU 5 37 24 18 75.0 1.1 >sigma
1 35 LYS 7 39 45 24 53.3 -0.0 .
1 36 VAL 5 45 27 23 85.2 1.6 >sigma
1 37 SER 4 9 9 3 33.3 -1.0 >sigma
1 38 GLY 3 3 9 1 11.1 -2.1 >sigma
1 39 SER 4 17 24 10 41.7 -0.6 .
1 40 GLN 7 6 12 4 33.3 -1.0 >sigma
1 41 ILE 6 70 57 43 75.4 1.1 >sigma
1 42 VAL 5 35 21 19 90.5 1.8 >sigma
1 43 ASP 4 14 19 7 36.8 -0.8 .
1 44 ILE 6 41 35 22 62.9 0.5 .
1 45 ASP 4 11 12 7 58.3 0.2 .
1 46 LYS 7 27 41 12 29.3 -1.2 >sigma
1 47 ARG 7 30 40 15 37.5 -0.8 .
1 48 LYS 7 52 61 27 44.3 -0.5 .
1 49 TYR 6 63 41 22 53.7 -0.0 .
1 50 LEU 7 70 56 36 64.3 0.5 .
1 51 VAL 5 56 46 27 58.7 0.3 .
1 52 PRO 5 34 43 21 48.8 -0.2 .
1 53 SER 4 27 25 19 76.0 1.1 >sigma
1 54 ASP 4 12 14 7 50.0 -0.2 .
1 55 ILE 6 72 58 45 77.6 1.2 >sigma
1 56 THR 4 39 27 23 85.2 1.6 >sigma
1 57 VAL 5 76 52 39 75.0 1.1 >sigma
1 58 ALA 3 36 26 20 76.9 1.2 >sigma
1 59 GLN 7 36 31 24 77.4 1.2 >sigma
1 60 PHE 7 65 63 42 66.7 0.7 .
1 61 MET 6 49 41 30 73.2 1.0 .
1 62 TRP 10 34 30 16 53.3 -0.0 .
1 63 ILE 6 58 53 32 60.4 0.3 .
1 64 ILE 6 56 53 33 62.3 0.4 .
1 65 ARG 7 55 49 31 63.3 0.5 .
1 66 LYS 7 29 26 14 53.8 0.0 .
1 67 ARG 7 37 26 16 61.5 0.4 .
1 68 ILE 6 57 44 33 75.0 1.1 >sigma
1 69 GLN 7 20 9 8 88.9 1.8 >sigma
1 70 LEU 7 41 60 22 36.7 -0.9 .
1 71 PRO 5 27 23 16 69.6 0.8 .
1 72 SER 4 8 7 4 57.1 0.2 .
1 73 GLU 5 21 18 11 61.1 0.4 .
1 74 LYS 7 31 40 20 50.0 -0.2 .
1 75 ALA 3 18 20 10 50.0 -0.2 .
1 76 ILE 6 57 57 32 56.1 0.1 .
1 77 PHE 7 41 29 20 69.0 0.8 .
1 78 LEU 7 53 45 26 57.8 0.2 .
1 79 PHE 7 44 26 22 84.6 1.6 >sigma
1 80 VAL 5 55 43 31 72.1 0.9 .
1 81 ASP 4 13 11 4 36.4 -0.9 .
1 82 LYS 7 12 8 3 37.5 -0.8 .
1 83 THR 4 24 8 6 75.0 1.1 >sigma
1 84 VAL 5 8 8 3 37.5 -0.8 .
1 85 PRO 5 36 32 24 75.0 1.1 >sigma
1 86 GLN 7 35 21 15 71.4 0.9 .
1 87 SER 4 30 18 15 83.3 1.5 >sigma
1 88 SER 4 18 15 9 60.0 0.3 .
1 89 LEU 7 68 50 36 72.0 0.9 .
1 90 THR 4 33 22 17 77.3 1.2 >sigma
1 91 MET 6 61 47 29 61.7 0.4 .
1 92 GLY 3 22 24 14 58.3 0.2 .
1 93 GLN 7 34 21 14 66.7 0.7 .
1 94 LEU 7 69 63 38 60.3 0.3 .
1 95 TYR 6 37 42 18 42.9 -0.5 .
1 96 GLU 5 22 19 10 52.6 -0.1 .
1 97 LYS 7 30 24 13 54.2 0.0 .
1 98 GLU 5 28 28 19 67.9 0.7 .
1 99 LYS 7 19 16 10 62.5 0.4 .
1 100 ASP 4 19 20 12 60.0 0.3 .
1 101 GLU 5 10 10 8 80.0 1.3 >sigma
1 102 ASP 4 10 25 7 28.0 -1.3 >sigma
1 103 GLY 3 9 14 5 35.7 -0.9 .
1 104 PHE 7 25 57 14 24.6 -1.5 >sigma
1 105 LEU 7 47 49 27 55.1 0.1 .
1 106 TYR 6 21 35 13 37.1 -0.8 .
1 107 VAL 5 49 41 25 61.0 0.4 .
1 108 ALA 3 38 21 19 90.5 1.8 >sigma
1 109 TYR 6 63 56 47 83.9 1.5 >sigma
1 110 SER 4 39 28 22 78.6 1.3 >sigma
1 111 GLY 3 22 25 11 44.0 -0.5 .
1 112 GLU 5 12 17 6 35.3 -0.9 .
1 113 ASN 6 17 16 10 62.5 0.4 .
1 114 THR 4 14 14 6 42.9 -0.5 .
1 115 PHE 7 10 6 4 66.7 0.7 .
1 116 GLY 3 3 5 1 20.0 -1.7 >sigma
2 1 GLY 3 0 2 0 0.0 -2.7 >sigma
2 2 ALA 3 0 7 0 0.0 -2.7 >sigma
2 3 MET 6 1 7 1 14.3 -2.0 >sigma
2 4 GLU 5 6 6 3 50.0 -0.2 .
2 5 ILE 6 8 14 5 35.7 -0.9 .
2 6 ILE 6 4 10 4 40.0 -0.7 .
2 7 HIS 6 1 11 1 9.1 -2.2 >sigma
2 8 GLU 5 4 7 4 57.1 0.2 .
2 9 ASP 4 6 9 6 66.7 0.7 .
2 10 ASN 6 2 19 2 10.5 -2.2 >sigma
2 11 GLU 5 2 14 2 14.3 -2.0 >sigma
2 12 TRP 10 54 68 35 51.5 -0.1 .
2 13 GLY 3 15 17 9 52.9 -0.0 .
2 14 ILE 6 51 36 21 58.3 0.2 .
2 15 GLU 5 40 24 16 66.7 0.7 .
2 16 LEU 7 31 30 16 53.3 -0.0 .
2 17 VAL 5 53 37 23 62.2 0.4 .
2 18 SER 4 22 23 10 43.5 -0.5 .
2 19 GLU 5 17 13 7 53.8 0.0 .
stop_
save_
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