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 |
|
|
644816 |
6ne8   |
30551 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6ne8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 146
_NOE_completeness_stats.Total_atom_count 2343
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 813
_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 70.1
_NOE_completeness_stats.Constraint_unexpanded_count 6336
_NOE_completeness_stats.Constraint_count 6336
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2875
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 130
_NOE_completeness_stats.Constraint_intraresidue_count 546
_NOE_completeness_stats.Constraint_surplus_count 693
_NOE_completeness_stats.Constraint_observed_count 4967
_NOE_completeness_stats.Constraint_expected_count 2434
_NOE_completeness_stats.Constraint_matched_count 1706
_NOE_completeness_stats.Constraint_unmatched_count 3261
_NOE_completeness_stats.Constraint_exp_nonobs_count 728
_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 1276 687 437 63.6 -0.9 .
medium-range 1297 484 380 78.5 0.9 .
long-range 2394 1263 889 70.4 -0.1 .
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 44 39 0 1 3 23 6 2 3 0 . 1 88.6 88.6
shell 2.00 2.50 298 220 0 3 28 50 65 28 29 12 . 5 73.8 75.7
shell 2.50 3.00 439 353 0 0 8 76 119 70 54 14 . 12 80.4 78.4
shell 3.00 3.50 591 422 0 0 4 42 118 116 88 37 . 17 71.4 75.4
shell 3.50 4.00 1062 672 0 0 1 17 110 206 173 101 . 64 63.3 70.1
shell 4.00 4.50 1622 907 0 0 0 1 54 204 295 189 . 164 55.9 64.4
shell 4.50 5.00 2095 826 0 0 0 0 4 91 245 241 . 245 39.4 55.9
shell 5.00 5.50 2460 661 0 0 0 0 1 8 139 251 . 262 26.9 47.6
shell 5.50 6.00 2878 459 0 0 0 0 0 3 18 115 . 323 15.9 39.7
shell 6.00 6.50 3313 248 0 0 0 0 0 0 0 16 . 232 7.5 32.5
shell 6.50 7.00 3759 122 0 0 0 0 0 0 0 0 . 122 3.2 26.6
shell 7.00 7.50 4042 33 0 0 0 0 0 0 0 0 . 33 0.8 22.0
shell 7.50 8.00 4324 4 0 0 0 0 0 0 0 0 . 4 0.1 18.4
shell 8.00 8.50 4824 1 0 0 0 0 0 0 0 0 . 1 0.0 15.6
shell 8.50 9.00 5054 0 0 0 0 0 0 0 0 0 . 0 0.0 13.5
sums . . 36805 4967 0 4 44 209 477 728 1,044 976 . 1,485 . .
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 2 HIS 6 0 4 0 0.0 -3.3 >sigma
1 3 MET 6 0 9 0 0.0 -3.3 >sigma
1 4 ASP 4 3 8 0 0.0 -3.3 >sigma
1 5 ASN 6 4 8 1 12.5 -2.7 >sigma
1 6 TYR 6 50 17 8 47.1 -1.0 >sigma
1 7 ILE 6 77 36 15 41.7 -1.3 >sigma
1 8 ARG 7 35 11 10 90.9 1.1 >sigma
1 9 PRO 5 43 13 10 76.9 0.4 .
1 10 ILE 6 89 47 33 70.2 0.1 .
1 11 LYS 7 50 16 14 87.5 1.0 .
1 12 ASP 4 35 10 8 80.0 0.6 .
1 13 LEU 7 119 58 46 79.3 0.6 .
1 14 THR 4 58 21 18 85.7 0.9 .
1 15 THR 4 84 31 24 77.4 0.5 .
1 16 ALA 3 36 17 12 70.6 0.1 .
1 17 GLU 5 51 19 15 78.9 0.5 .
1 18 TRP 10 189 83 76 91.6 1.2 >sigma
1 19 GLU 5 67 33 25 75.8 0.4 .
1 20 GLU 5 50 37 26 70.3 0.1 .
1 21 ALA 3 61 27 25 92.6 1.2 >sigma
1 22 VAL 5 118 53 42 79.2 0.6 .
1 23 PHE 7 85 42 27 64.3 -0.2 .
1 24 LYS 7 56 30 17 56.7 -0.6 .
1 25 ASP 4 41 18 12 66.7 -0.1 .
1 26 ILE 6 47 22 17 77.3 0.5 .
1 27 SER 4 19 12 7 58.3 -0.5 .
1 28 PRO 5 46 41 25 61.0 -0.3 .
1 29 LEU 7 112 44 34 77.3 0.5 .
1 30 MET 6 104 56 46 82.1 0.7 .
1 31 VAL 5 91 56 35 62.5 -0.3 .
1 32 LEU 7 130 62 49 79.0 0.5 .
1 33 VAL 5 128 50 34 68.0 0.0 .
1 34 HIS 6 90 33 28 84.8 0.8 .
1 35 ASN 6 79 38 25 65.8 -0.1 .
1 36 ARG 7 60 29 21 72.4 0.2 .
1 37 TYR 6 56 31 25 80.6 0.6 .
1 38 LYS 7 79 33 21 63.6 -0.2 .
1 39 ARG 7 44 33 17 51.5 -0.8 .
1 40 PRO 5 33 14 9 64.3 -0.2 .
1 41 LYS 7 36 21 10 47.6 -1.0 >sigma
1 42 GLU 5 56 39 24 61.5 -0.3 .
1 43 ASN 6 63 30 20 66.7 -0.1 .
1 44 GLU 5 49 18 13 72.2 0.2 .
1 45 LYS 7 63 38 23 60.5 -0.4 .
1 46 PHE 7 114 65 45 69.2 0.1 .
1 47 ARG 7 76 37 29 78.4 0.5 .
1 48 GLU 5 57 21 17 81.0 0.6 .
1 49 GLU 5 76 31 26 83.9 0.8 .
1 50 LEU 7 89 59 31 52.5 -0.8 .
1 51 GLU 5 69 27 22 81.5 0.7 .
1 52 LYS 7 68 34 27 79.4 0.6 .
1 53 ALA 3 91 37 32 86.5 0.9 .
1 54 ILE 6 93 53 36 67.9 -0.0 .
1 55 GLN 7 89 30 22 73.3 0.3 .
1 56 VAL 5 92 37 26 70.3 0.1 .
1 57 ILE 6 137 71 52 73.2 0.3 .
1 58 TRP 10 121 50 27 54.0 -0.7 .
1 59 ASN 6 55 16 13 81.3 0.7 .
1 60 CYS 4 48 21 17 81.0 0.6 .
1 61 GLY 3 23 11 8 72.7 0.2 .
1 62 LEU 7 91 42 36 85.7 0.9 .
1 63 PRO 5 31 14 8 57.1 -0.5 .
1 64 SER 4 60 35 20 57.1 -0.5 .
1 65 PRO 5 80 45 35 77.8 0.5 .
1 66 ARG 7 40 29 18 62.1 -0.3 .
1 67 CYS 4 76 26 23 88.5 1.0 >sigma
1 68 VAL 5 124 56 47 83.9 0.8 .
1 69 ALA 3 81 27 26 96.3 1.4 >sigma
1 70 VAL 5 100 45 33 73.3 0.3 .
1 71 ASP 4 62 28 24 85.7 0.9 .
1 72 ALA 3 76 33 22 66.7 -0.1 .
1 73 VAL 5 65 45 31 68.9 0.0 .
1 74 VAL 5 60 26 21 80.8 0.6 .
1 75 GLU 5 97 38 30 78.9 0.5 .
1 76 THR 4 57 12 9 75.0 0.3 .
1 77 ASP 4 57 16 13 81.3 0.7 .
1 78 LEU 7 162 74 61 82.4 0.7 .
1 79 VAL 5 131 50 40 80.0 0.6 .
1 80 SER 4 52 16 13 81.3 0.7 .
1 81 ALA 3 51 27 15 55.6 -0.6 .
1 82 LEU 7 111 56 39 69.6 0.1 .
1 83 LYS 7 33 12 10 83.3 0.8 .
1 84 VAL 5 91 41 30 73.2 0.3 .
1 85 SER 4 24 15 7 46.7 -1.0 >sigma
1 86 VAL 5 59 37 19 51.4 -0.8 .
1 87 PHE 7 120 56 41 73.2 0.3 .
1 88 PRO 5 71 50 34 68.0 0.0 .
1 89 GLU 5 78 39 28 71.8 0.2 .
1 90 ILE 6 128 66 48 72.7 0.2 .
1 91 ILE 6 109 61 43 70.5 0.1 .
1 92 PHE 7 141 70 52 74.3 0.3 .
1 93 THR 4 99 36 32 88.9 1.0 >sigma
1 94 LYS 7 92 61 39 63.9 -0.2 .
1 95 ALA 3 39 23 16 69.6 0.1 .
1 96 GLY 3 32 24 14 58.3 -0.5 .
1 97 LYS 7 79 53 32 60.4 -0.4 .
1 98 ILE 6 111 60 44 73.3 0.3 .
1 99 LEU 7 112 54 37 68.5 0.0 .
1 100 TYR 6 96 57 34 59.6 -0.4 .
1 101 ARG 7 63 31 24 77.4 0.5 .
1 102 GLU 5 58 42 30 71.4 0.2 .
1 103 LYS 7 53 31 15 48.4 -1.0 .
1 104 GLY 3 28 10 5 50.0 -0.9 .
1 105 ILE 6 79 36 29 80.6 0.6 .
1 106 ARG 7 72 37 26 70.3 0.1 .
1 107 THR 4 65 19 18 94.7 1.3 >sigma
1 108 ALA 3 75 36 34 94.4 1.3 >sigma
1 109 ASP 4 47 19 14 73.7 0.3 .
1 110 GLU 5 71 33 22 66.7 -0.1 .
1 111 LEU 7 137 64 47 73.4 0.3 .
1 112 SER 4 73 32 25 78.1 0.5 .
1 113 LYS 7 74 41 20 48.8 -0.9 .
1 114 ILE 6 125 68 50 73.5 0.3 .
1 115 MET 6 127 59 45 76.3 0.4 .
1 116 ALA 3 75 38 32 84.2 0.8 .
1 117 PHE 7 72 42 28 66.7 -0.1 .
1 118 PHE 7 91 45 28 62.2 -0.3 .
1 119 TYR 6 101 61 43 70.5 0.1 .
1 120 TYR 6 105 41 36 87.8 1.0 .
1 121 GLY 3 16 14 8 57.1 -0.5 .
1 122 ALA 3 44 25 17 68.0 0.0 .
1 123 ALA 3 28 12 5 41.7 -1.3 >sigma
1 124 LYS 7 67 52 28 53.8 -0.7 .
1 125 PRO 5 60 46 18 39.1 -1.4 >sigma
1 126 PRO 5 20 16 5 31.3 -1.8 >sigma
1 127 CYS 4 15 18 1 5.6 -3.1 >sigma
1 128 LEU 7 99 66 35 53.0 -0.7 .
1 129 ASN 6 21 19 8 42.1 -1.3 >sigma
1 130 GLY 3 7 9 0 0.0 -3.3 >sigma
1 131 VAL 5 46 19 13 68.4 0.0 .
1 132 VAL 5 21 10 4 40.0 -1.4 >sigma
1 133 ASN 6 33 25 8 32.0 -1.8 >sigma
1 134 SER 4 16 9 0 0.0 -3.3 >sigma
1 135 GLN 7 35 16 11 68.8 0.0 .
1 136 GLU 5 41 17 14 82.4 0.7 .
1 137 GLN 7 43 17 11 64.7 -0.2 .
1 138 ILE 6 116 66 54 81.8 0.7 .
1 139 PRO 5 67 24 19 79.2 0.6 .
1 140 LEU 7 78 34 25 73.5 0.3 .
1 141 VAL 5 88 34 25 73.5 0.3 .
1 142 ASP 4 39 7 7 100.0 1.6 >sigma
1 143 VAL 5 37 10 9 90.0 1.1 >sigma
1 144 SER 4 24 5 5 100.0 1.6 >sigma
1 145 VAL 5 13 6 6 100.0 1.6 >sigma
1 146 ASN 6 7 4 4 100.0 1.6 >sigma
stop_
save_
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