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 |
|
|
630108 |
6g5s   |
34256 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6g5s
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 2241
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 783
_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 45.4
_NOE_completeness_stats.Constraint_unexpanded_count 2838
_NOE_completeness_stats.Constraint_count 3637
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2624
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 724
_NOE_completeness_stats.Constraint_surplus_count 303
_NOE_completeness_stats.Constraint_observed_count 2610
_NOE_completeness_stats.Constraint_expected_count 2457
_NOE_completeness_stats.Constraint_matched_count 1116
_NOE_completeness_stats.Constraint_unmatched_count 1494
_NOE_completeness_stats.Constraint_exp_nonobs_count 1341
_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 736 791 461 58.3 0.8 .
medium-range 1069 757 371 49.0 0.2 .
long-range 805 909 284 31.2 -1.0 .
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 89 56 12 7 15 3 3 1 1 0 . 8 62.9 62.9
shell 2.00 2.50 257 170 35 29 41 16 10 5 2 2 . 26 66.1 65.3
shell 2.50 3.00 443 245 11 54 76 39 18 11 5 3 . 28 55.3 59.7
shell 3.00 3.50 648 284 0 30 84 45 39 23 12 5 . 46 43.8 52.5
shell 3.50 4.00 1020 361 0 6 44 90 52 48 40 16 . 65 35.4 45.4
shell 4.00 4.50 1418 375 0 6 13 48 73 55 47 36 . 97 26.4 38.5
shell 4.50 5.00 1952 350 0 2 8 25 33 53 58 55 . 116 17.9 31.6
shell 5.00 5.50 2389 289 0 1 1 8 10 29 65 42 . 133 12.1 25.9
shell 5.50 6.00 2690 194 0 0 1 3 8 8 31 29 . 114 7.2 21.3
shell 6.00 6.50 2922 78 0 0 0 1 1 2 13 10 . 51 2.7 17.4
shell 6.50 7.00 3275 82 0 0 0 0 0 4 9 4 . 65 2.5 14.5
shell 7.00 7.50 3493 46 0 0 0 1 0 0 0 3 . 42 1.3 12.3
shell 7.50 8.00 4045 26 0 0 0 0 0 0 1 2 . 23 0.6 10.4
shell 8.00 8.50 3935 21 0 0 0 0 0 0 0 2 . 19 0.5 9.0
shell 8.50 9.00 4217 10 0 0 0 0 0 0 1 0 . 9 0.2 7.9
sums . . 32793 2587 58 135 283 279 247 239 285 209 . 842 . .
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 -2.1 >sigma
1 2 GLY 3 0 7 0 0.0 -2.1 >sigma
1 3 SER 4 0 6 0 0.0 -2.1 >sigma
1 4 SER 4 0 7 0 0.0 -2.1 >sigma
1 5 HIS 6 0 8 0 0.0 -2.1 >sigma
1 6 HIS 6 0 7 0 0.0 -2.1 >sigma
1 7 HIS 6 0 7 0 0.0 -2.1 >sigma
1 8 HIS 6 0 8 0 0.0 -2.1 >sigma
1 9 HIS 6 0 8 0 0.0 -2.1 >sigma
1 10 HIS 6 0 8 0 0.0 -2.1 >sigma
1 11 SER 4 0 8 0 0.0 -2.1 >sigma
1 12 SER 4 0 6 0 0.0 -2.1 >sigma
1 13 GLY 3 1 5 1 20.0 -1.1 >sigma
1 14 LEU 7 8 8 4 50.0 0.3 .
1 15 VAL 5 4 9 2 22.2 -1.0 >sigma
1 16 PRO 5 8 11 4 36.4 -0.4 .
1 17 ARG 7 3 8 2 25.0 -0.9 .
1 18 GLY 3 0 8 0 0.0 -2.1 >sigma
1 19 SER 4 0 7 0 0.0 -2.1 >sigma
1 20 HIS 6 0 8 0 0.0 -2.1 >sigma
1 21 MET 6 12 16 6 37.5 -0.3 .
1 22 SER 4 6 7 4 57.1 0.6 .
1 23 GLY 3 14 5 3 60.0 0.7 .
1 24 ASN 6 21 18 10 55.6 0.5 .
1 25 ALA 3 25 32 9 28.1 -0.8 .
1 26 ASN 6 29 23 16 69.6 1.2 >sigma
1 27 THR 4 36 23 14 60.9 0.8 .
1 28 ASP 4 25 18 9 50.0 0.3 .
1 29 TYR 6 78 78 33 42.3 -0.1 .
1 30 ASN 6 46 28 20 71.4 1.3 >sigma
1 31 ALA 3 30 18 13 72.2 1.3 >sigma
1 32 ALA 3 60 36 30 83.3 1.8 >sigma
1 33 ILE 6 99 88 42 47.7 0.2 .
1 34 ALA 3 32 25 15 60.0 0.7 .
1 35 LEU 7 68 64 33 51.6 0.3 .
1 36 VAL 5 57 49 19 38.8 -0.3 .
1 37 GLN 7 29 33 16 48.5 0.2 .
1 38 ASP 4 37 24 16 66.7 1.0 >sigma
1 39 LYS 7 14 11 9 81.8 1.8 >sigma
1 40 SER 4 16 13 9 69.2 1.2 >sigma
1 41 ARG 7 42 46 20 43.5 -0.0 .
1 42 GLN 7 22 19 9 47.4 0.1 .
1 43 ASP 4 23 18 10 55.6 0.5 .
1 44 ASP 4 32 33 15 45.5 0.1 .
1 45 ALA 3 62 48 35 72.9 1.3 >sigma
1 46 MET 6 31 32 14 43.8 -0.0 .
1 47 VAL 5 45 29 21 72.4 1.3 >sigma
1 48 ALA 3 41 29 20 69.0 1.2 >sigma
1 49 PHE 7 66 76 30 39.5 -0.2 .
1 50 GLN 7 34 28 13 46.4 0.1 .
1 51 ASN 6 31 16 8 50.0 0.3 .
1 52 PHE 7 66 72 26 36.1 -0.4 .
1 53 ILE 6 51 70 25 35.7 -0.4 .
1 54 LYS 7 35 23 12 52.2 0.4 .
1 55 ASN 6 24 13 9 69.2 1.2 >sigma
1 56 TYR 6 25 17 8 47.1 0.1 .
1 57 PRO 5 21 15 9 60.0 0.7 .
1 58 ASP 4 11 11 9 81.8 1.8 >sigma
1 59 SER 4 15 21 6 28.6 -0.7 .
1 60 THR 4 10 16 5 31.3 -0.6 .
1 61 TYR 6 50 70 27 38.6 -0.3 .
1 62 LEU 7 17 34 6 17.6 -1.2 >sigma
1 63 PRO 5 27 52 17 32.7 -0.5 .
1 64 ASN 6 50 58 22 37.9 -0.3 .
1 65 ALA 3 63 50 30 60.0 0.7 .
1 66 ASN 6 37 40 10 25.0 -0.9 .
1 67 TYR 6 83 78 43 55.1 0.5 .
1 68 TRP 10 97 76 35 46.1 0.1 .
1 69 LEU 7 49 58 13 22.4 -1.0 >sigma
1 70 GLY 3 46 33 17 51.5 0.3 .
1 71 GLN 7 36 36 12 33.3 -0.5 .
1 72 LEU 7 41 59 14 23.7 -1.0 .
1 73 ASN 6 34 39 17 43.6 -0.0 .
1 74 TYR 6 82 68 35 51.5 0.3 .
1 75 ASN 6 33 21 9 42.9 -0.1 .
1 76 LYS 7 38 33 15 45.5 0.1 .
1 77 GLY 3 32 22 14 63.6 0.9 .
1 78 LYS 7 54 52 25 48.1 0.2 .
1 79 LYS 7 58 59 22 37.3 -0.3 .
1 80 ASP 4 22 13 9 69.2 1.2 >sigma
1 81 ASP 4 36 29 16 55.2 0.5 .
1 82 ALA 3 49 48 22 45.8 0.1 .
1 83 ALA 3 37 29 12 41.4 -0.1 .
1 84 TYR 6 46 24 14 58.3 0.7 .
1 85 TYR 6 52 53 17 32.1 -0.6 .
1 86 PHE 7 71 78 23 29.5 -0.7 .
1 87 ALA 3 35 22 10 45.5 0.1 .
1 88 SER 4 26 16 4 25.0 -0.9 .
1 89 VAL 5 77 73 30 41.1 -0.1 .
1 90 VAL 5 51 55 18 32.7 -0.5 .
1 91 LYS 7 28 19 11 57.9 0.6 .
1 92 ASN 6 34 16 12 75.0 1.4 >sigma
1 93 TYR 6 52 47 19 40.4 -0.2 .
1 94 PRO 5 23 22 14 63.6 0.9 .
1 95 LYS 7 18 26 13 50.0 0.3 .
1 96 SER 4 15 38 6 15.8 -1.3 >sigma
1 97 PRO 5 19 33 6 18.2 -1.2 >sigma
1 98 LYS 7 69 119 37 31.1 -0.6 .
1 99 ALA 3 44 25 13 52.0 0.4 .
1 100 ALA 3 48 41 24 58.5 0.7 .
1 101 ASP 4 44 35 24 68.6 1.1 >sigma
1 102 ALA 3 68 45 30 66.7 1.0 >sigma
1 103 MET 6 57 51 17 33.3 -0.5 .
1 104 PHE 7 51 82 25 30.5 -0.6 .
1 105 LYS 7 32 41 11 26.8 -0.8 .
1 106 VAL 5 67 58 23 39.7 -0.2 .
1 107 GLY 3 37 22 12 54.5 0.5 .
1 108 VAL 5 42 35 16 45.7 0.1 .
1 109 ILE 6 65 67 30 44.8 0.0 .
1 110 MET 6 70 64 33 51.6 0.3 .
1 111 GLN 7 46 37 17 45.9 0.1 .
1 112 ASP 4 31 20 13 65.0 1.0 .
1 113 LYS 7 34 29 19 65.5 1.0 .
1 114 GLY 3 23 14 11 78.6 1.6 >sigma
1 115 ASP 4 50 44 23 52.3 0.4 .
1 116 THR 4 47 39 21 53.8 0.5 .
1 117 ALA 3 28 18 11 61.1 0.8 .
1 118 LYS 7 40 33 13 39.4 -0.2 .
1 119 ALA 3 44 37 21 56.8 0.6 .
1 120 LYS 7 50 44 22 50.0 0.3 .
1 121 ALA 3 34 18 12 66.7 1.0 >sigma
1 122 VAL 5 54 38 19 50.0 0.3 .
1 123 TYR 6 93 68 40 58.8 0.7 .
1 124 GLN 7 40 34 20 58.8 0.7 .
1 125 GLN 7 47 37 18 48.6 0.2 .
1 126 VAL 5 82 79 40 50.6 0.3 .
1 127 ILE 6 73 68 44 64.7 1.0 .
1 128 SER 4 29 17 13 76.5 1.5 >sigma
1 129 LYS 7 49 35 21 60.0 0.7 .
1 130 TYR 6 70 56 28 50.0 0.3 .
1 131 PRO 5 18 14 8 57.1 0.6 .
1 132 GLY 3 24 17 14 82.4 1.8 >sigma
1 133 THR 4 27 29 9 31.0 -0.6 .
1 134 ASP 4 15 24 7 29.2 -0.7 .
1 135 GLY 3 49 37 18 48.6 0.2 .
1 136 ALA 3 54 45 31 68.9 1.2 >sigma
1 137 LYS 7 35 34 19 55.9 0.5 .
1 138 GLN 7 17 25 5 20.0 -1.1 >sigma
1 139 ALA 3 54 47 27 57.4 0.6 .
1 140 GLN 7 34 33 18 54.5 0.5 .
1 141 LYS 7 30 29 12 41.4 -0.1 .
1 142 ARG 7 32 68 15 22.1 -1.0 >sigma
1 143 LEU 7 40 44 18 40.9 -0.2 .
1 144 ASN 6 21 11 8 72.7 1.3 >sigma
1 145 ALA 3 31 18 14 77.8 1.6 >sigma
1 146 MET 6 18 21 6 28.6 -0.7 .
stop_
save_
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