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 |
|
|
619205 |
5lgf   |
25770 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5lgf
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 159
_NOE_completeness_stats.Total_atom_count 2580
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 904
_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 34.4
_NOE_completeness_stats.Constraint_unexpanded_count 1195
_NOE_completeness_stats.Constraint_count 1195
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1973
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 402
_NOE_completeness_stats.Constraint_surplus_count 10
_NOE_completeness_stats.Constraint_observed_count 783
_NOE_completeness_stats.Constraint_expected_count 1963
_NOE_completeness_stats.Constraint_matched_count 675
_NOE_completeness_stats.Constraint_unmatched_count 108
_NOE_completeness_stats.Constraint_exp_nonobs_count 1288
_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 335 740 301 40.7 1.0 >sigma
medium-range 185 505 156 30.9 -0.5 .
long-range 263 718 218 30.4 -0.6 .
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 24 18 0 11 5 1 0 1 0 0 . 0 75.0 75.0
shell 2.00 2.50 188 106 0 18 31 38 12 4 1 1 . 1 56.4 58.5
shell 2.50 3.00 375 178 0 7 72 54 29 9 3 3 . 1 47.5 51.4
shell 3.00 3.50 508 178 0 1 36 70 44 13 10 2 . 2 35.0 43.8
shell 3.50 4.00 868 195 0 0 2 99 55 21 16 2 . 0 22.5 34.4
shell 4.00 4.50 1217 61 0 0 0 4 20 17 12 2 . 6 5.0 23.1
shell 4.50 5.00 1798 35 0 0 0 0 2 13 13 5 . 2 1.9 15.5
shell 5.00 5.50 2323 9 0 0 0 0 0 1 5 1 . 2 0.4 10.7
shell 5.50 6.00 2635 3 0 0 0 0 0 0 1 1 . 1 0.1 7.9
shell 6.00 6.50 2792 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 6.50 7.00 3124 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 7.00 7.50 3402 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 7.50 8.00 3733 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.00 8.50 3791 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
shell 8.50 9.00 4082 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
sums . . 30860 783 0 37 146 266 162 79 61 17 . 15 . .
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 20 5 25.0 -0.3 .
1 2 ARG 7 12 32 11 34.4 0.2 .
1 3 PHE 7 26 52 22 42.3 0.6 .
1 4 ASP 4 17 19 15 78.9 2.4 >sigma
1 5 GLN 7 9 20 9 45.0 0.7 .
1 6 TYR 6 24 60 22 36.7 0.3 .
1 7 VAL 5 29 57 26 45.6 0.7 .
1 8 ASP 4 15 30 15 50.0 0.9 .
1 9 GLU 5 11 26 9 34.6 0.2 .
1 10 ASN 6 15 41 13 31.7 0.0 .
1 11 LYS 7 13 41 11 26.8 -0.2 .
1 12 SER 4 14 13 11 84.6 2.6 >sigma
1 13 SER 4 13 21 11 52.4 1.1 >sigma
1 14 ASP 4 0 16 0 0.0 -1.5 >sigma
1 15 ASP 4 7 16 6 37.5 0.3 .
1 16 PHE 7 28 57 22 38.6 0.4 .
1 17 GLU 5 11 19 10 52.6 1.1 >sigma
1 18 PRO 5 11 21 10 47.6 0.8 .
1 19 LEU 7 29 52 21 40.4 0.5 .
1 20 ILE 6 35 64 29 45.3 0.7 .
1 21 HIS 6 10 16 10 62.5 1.6 >sigma
1 22 ASP 4 12 14 9 64.3 1.6 >sigma
1 23 LEU 7 31 53 25 47.2 0.8 .
1 24 PHE 7 23 43 18 41.9 0.5 .
1 25 GLU 5 8 13 8 61.5 1.5 >sigma
1 26 THR 4 6 16 5 31.3 0.0 .
1 27 ARG 7 3 15 3 20.0 -0.5 .
1 28 TRP 10 0 11 0 0.0 -1.5 >sigma
1 29 HIS 6 0 7 0 0.0 -1.5 >sigma
1 30 GLY 3 0 5 0 0.0 -1.5 >sigma
1 31 THR 4 2 18 2 11.1 -1.0 .
1 32 GLY 3 2 11 2 18.2 -0.6 .
1 33 ARG 7 6 19 5 26.3 -0.2 .
1 34 GLU 5 4 16 2 12.5 -0.9 .
1 35 ILE 6 28 54 22 40.7 0.5 .
1 36 TRP 10 14 30 13 43.3 0.6 .
1 37 ILE 6 29 44 21 47.7 0.8 .
1 38 GLU 5 14 14 9 64.3 1.6 >sigma
1 39 ARG 7 8 23 8 34.8 0.2 .
1 40 VAL 5 14 21 13 61.9 1.5 >sigma
1 41 LYS 7 10 21 10 47.6 0.8 .
1 42 ASP 4 2 6 2 33.3 0.1 .
1 43 ARG 7 0 8 0 0.0 -1.5 >sigma
1 44 LYS 7 2 9 2 22.2 -0.4 .
1 45 ILE 6 11 40 11 27.5 -0.2 .
1 46 PRO 5 8 40 8 20.0 -0.5 .
1 47 SER 4 4 12 4 33.3 0.1 .
1 48 THR 4 6 20 6 30.0 -0.0 .
1 49 LEU 7 25 68 21 30.9 0.0 .
1 50 VAL 5 21 40 16 40.0 0.5 .
1 51 LYS 7 7 19 7 36.8 0.3 .
1 52 PRO 5 7 25 6 24.0 -0.3 .
1 53 ASN 6 3 5 3 60.0 1.4 >sigma
1 54 TYR 6 15 30 12 40.0 0.5 .
1 55 SER 4 12 21 11 52.4 1.1 >sigma
1 56 HIS 6 11 24 10 41.7 0.5 .
1 57 GLU 5 14 26 13 50.0 0.9 .
1 58 GLU 5 14 24 14 58.3 1.4 >sigma
1 59 LEU 7 23 67 17 25.4 -0.3 .
1 60 ILE 6 20 56 18 32.1 0.1 .
1 61 ASP 4 8 19 8 42.1 0.6 .
1 62 MET 6 12 34 12 35.3 0.2 .
1 63 LEU 7 24 76 19 25.0 -0.3 .
1 64 ILE 6 20 33 16 48.5 0.9 .
1 65 GLY 3 10 12 8 66.7 1.8 >sigma
1 66 TYR 6 22 36 16 44.4 0.7 .
1 67 LEU 7 7 28 6 21.4 -0.5 .
1 68 ALA 3 7 14 5 35.7 0.2 .
1 69 ASP 4 0 7 0 0.0 -1.5 >sigma
1 70 ASN 6 0 8 0 0.0 -1.5 >sigma
1 71 ARG 7 0 8 0 0.0 -1.5 >sigma
1 72 TYR 6 0 9 0 0.0 -1.5 >sigma
1 73 GLU 5 0 10 0 0.0 -1.5 >sigma
1 74 ASN 6 0 8 0 0.0 -1.5 >sigma
1 75 ALA 3 0 6 0 0.0 -1.5 >sigma
1 76 LEU 7 0 7 0 0.0 -1.5 >sigma
1 77 ILE 6 0 12 0 0.0 -1.5 >sigma
1 78 ASN 6 1 9 1 11.1 -1.0 .
1 79 GLY 3 1 10 1 10.0 -1.0 >sigma
1 80 LEU 7 2 7 1 14.3 -0.8 .
1 81 VAL 5 4 7 2 28.6 -0.1 .
1 82 THR 4 2 8 1 12.5 -0.9 .
1 83 GLY 3 0 12 0 0.0 -1.5 >sigma
1 84 ASP 4 2 11 2 18.2 -0.6 .
1 85 ASP 4 7 14 7 50.0 0.9 .
1 86 LEU 7 8 19 4 21.1 -0.5 .
1 87 GLU 5 7 17 7 41.2 0.5 .
1 88 ILE 6 13 30 13 43.3 0.6 .
1 89 ALA 3 8 25 8 32.0 0.1 .
1 90 ASN 6 7 16 3 18.8 -0.6 .
1 91 SER 4 0 11 0 0.0 -1.5 >sigma
1 92 TYR 6 2 20 2 10.0 -1.0 >sigma
1 93 GLY 3 0 9 0 0.0 -1.5 >sigma
1 94 PHE 7 2 17 2 11.8 -0.9 .
1 95 LYS 7 2 9 2 22.2 -0.4 .
1 96 GLY 3 2 8 2 25.0 -0.3 .
1 97 ARG 7 0 8 0 0.0 -1.5 >sigma
1 98 ASN 6 0 18 0 0.0 -1.5 >sigma
1 99 ALA 3 0 13 0 0.0 -1.5 >sigma
1 100 VAL 5 8 38 7 18.4 -0.6 .
1 101 THR 4 9 35 8 22.9 -0.4 .
1 102 ASN 6 8 16 8 50.0 0.9 .
1 103 LEU 7 12 38 11 28.9 -0.1 .
1 104 LEU 7 21 64 21 32.8 0.1 .
1 105 LYS 7 12 30 9 30.0 -0.0 .
1 106 SER 4 10 14 9 64.3 1.6 >sigma
1 107 PRO 5 4 16 4 25.0 -0.3 .
1 108 GLU 5 6 21 5 23.8 -0.3 .
1 109 PHE 7 12 41 11 26.8 -0.2 .
1 110 ARG 7 11 20 10 50.0 0.9 .
1 111 LEU 7 22 51 18 35.3 0.2 .
1 112 VAL 5 22 53 20 37.7 0.3 .
1 113 HIS 6 16 35 15 42.9 0.6 .
1 114 THR 4 10 23 8 34.8 0.2 .
1 115 ILE 6 42 76 31 40.8 0.5 .
1 116 ILE 6 38 70 31 44.3 0.7 .
1 117 GLY 3 10 17 7 41.2 0.5 .
1 118 THR 4 15 33 15 45.5 0.7 .
1 119 GLU 5 21 28 17 60.7 1.5 >sigma
1 120 THR 4 20 36 19 52.8 1.1 >sigma
1 121 PHE 7 23 72 20 27.8 -0.1 .
1 122 LEU 7 25 83 22 26.5 -0.2 .
1 123 ASP 4 17 28 16 57.1 1.3 >sigma
1 124 LEU 7 21 57 19 33.3 0.1 .
1 125 LEU 7 17 54 14 25.9 -0.2 .
1 126 ILE 6 17 54 17 31.5 0.0 .
1 127 ASN 6 12 26 12 46.2 0.8 .
1 128 TYR 6 20 43 18 41.9 0.5 .
1 129 SER 4 12 22 12 54.5 1.2 >sigma
1 130 ALA 3 20 35 18 51.4 1.0 >sigma
1 131 ARG 7 13 29 11 37.9 0.3 .
1 132 MET 6 20 45 18 40.0 0.5 .
1 133 GLY 3 2 9 2 22.2 -0.4 .
1 134 ASN 6 1 6 1 16.7 -0.7 .
1 135 VAL 5 7 14 6 42.9 0.6 .
1 136 TYR 6 12 17 9 52.9 1.1 >sigma
1 137 LEU 7 13 51 10 19.6 -0.6 .
1 138 TRP 10 10 54 9 16.7 -0.7 .
1 139 GLY 3 0 7 0 0.0 -1.5 >sigma
1 140 GLU 5 1 7 1 14.3 -0.8 .
1 141 LEU 7 5 8 5 62.5 1.6 >sigma
1 142 ASN 6 6 7 6 85.7 2.7 >sigma
1 143 GLU 5 3 8 3 37.5 0.3 .
1 144 SER 4 1 8 1 12.5 -0.9 .
1 145 ASN 6 1 6 1 16.7 -0.7 .
1 146 TYR 6 3 8 3 37.5 0.3 .
1 147 LYS 7 2 10 2 20.0 -0.5 .
1 148 THR 4 0 7 0 0.0 -1.5 >sigma
1 149 GLN 7 0 7 0 0.0 -1.5 >sigma
1 150 CYS 4 0 9 0 0.0 -1.5 >sigma
1 151 LYS 7 0 9 0 0.0 -1.5 >sigma
1 152 SER 4 0 8 0 0.0 -1.5 >sigma
1 153 SER 4 0 7 0 0.0 -1.5 >sigma
1 154 GLU 5 0 9 0 0.0 -1.5 >sigma
1 155 ASN 6 2 9 2 22.2 -0.4 .
1 156 LEU 7 4 8 3 37.5 0.3 .
1 157 TYR 6 5 9 4 44.4 0.7 .
1 158 PHE 7 6 10 6 60.0 1.4 >sigma
1 159 GLN 7 3 5 3 60.0 1.4 >sigma
stop_
save_
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