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 |
|
|
428423 |
2i83   |
5903 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2i83
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 160
_NOE_completeness_stats.Total_atom_count 2212
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 647
_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 35.4
_NOE_completeness_stats.Constraint_unexpanded_count 787
_NOE_completeness_stats.Constraint_count 787
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1139
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 97
_NOE_completeness_stats.Constraint_intraresidue_count 175
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 513
_NOE_completeness_stats.Constraint_expected_count 1137
_NOE_completeness_stats.Constraint_matched_count 403
_NOE_completeness_stats.Constraint_unmatched_count 110
_NOE_completeness_stats.Constraint_exp_nonobs_count 734
_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 210 448 171 38.2 1.0 >sigma
medium-range 67 144 49 34.0 -0.4 .
long-range 236 545 183 33.6 -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 4 4 0 0 0 3 1 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 139 87 0 1 47 27 9 3 0 0 . 0 62.6 63.6
shell 2.50 3.00 226 104 0 0 25 42 30 7 0 0 . 0 46.0 52.8
shell 3.00 3.50 285 99 0 0 3 24 51 21 0 0 . 0 34.7 45.0
shell 3.50 4.00 483 109 0 0 0 17 57 32 3 0 . 0 22.6 35.4
shell 4.00 4.50 809 70 0 0 0 0 11 43 14 2 . 0 8.7 24.3
shell 4.50 5.00 1107 29 0 0 0 0 2 10 12 5 . 0 2.6 16.4
shell 5.00 5.50 1265 9 0 0 0 0 0 0 4 5 . 0 0.7 11.8
shell 5.50 6.00 1418 2 0 0 0 0 0 0 1 1 . 0 0.1 8.9
shell 6.00 6.50 1640 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 6.50 7.00 1857 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 7.00 7.50 2042 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 7.50 8.00 2279 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 8.00 8.50 2373 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.50 9.00 2497 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 18424 513 0 1 75 113 161 116 34 13 . 0 . .
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 3 GLN 7 1 2 1 50.0 0.8 .
1 4 ILE 6 11 19 8 42.1 0.5 .
1 5 ASP 4 7 16 5 31.3 -0.1 .
1 6 LEU 7 14 36 9 25.0 -0.4 .
1 7 ASN 6 10 14 7 50.0 0.8 .
1 8 ILE 6 15 35 10 28.6 -0.2 .
1 9 THR 4 10 17 7 41.2 0.4 .
1 10 CYS 4 3 10 3 30.0 -0.1 .
1 11 ARG 7 4 24 4 16.7 -0.8 .
1 12 PHE 7 6 31 5 16.1 -0.8 .
1 13 ALA 3 12 25 11 44.0 0.5 .
1 14 GLY 3 9 18 8 44.4 0.6 .
1 15 VAL 5 24 38 18 47.4 0.7 .
1 16 PHE 7 16 41 10 24.4 -0.4 .
1 17 HIS 6 17 20 11 55.0 1.1 >sigma
1 18 VAL 5 20 44 18 40.9 0.4 .
1 19 GLU 5 8 11 5 45.5 0.6 .
1 20 LYS 7 4 13 4 30.8 -0.1 .
1 21 ASN 6 6 16 5 31.3 -0.1 .
1 22 GLY 3 1 8 1 12.5 -1.0 >sigma
1 23 ARG 7 0 5 0 0.0 -1.6 >sigma
1 24 TYR 6 4 15 3 20.0 -0.6 .
1 25 SER 4 1 8 1 12.5 -1.0 >sigma
1 26 ILE 6 13 37 12 32.4 -0.0 .
1 27 SER 4 8 14 6 42.9 0.5 .
1 28 ARG 7 4 12 3 25.0 -0.4 .
1 29 THR 4 1 9 1 11.1 -1.1 >sigma
1 30 GLU 5 6 16 5 31.3 -0.1 .
1 31 ALA 3 16 26 12 46.2 0.7 .
1 32 ALA 3 10 19 10 52.6 1.0 .
1 33 ASP 4 5 11 5 45.5 0.6 .
1 34 LEU 7 5 36 5 13.9 -0.9 .
1 35 CYS 4 5 18 3 16.7 -0.8 .
1 36 LYS 7 6 11 6 54.5 1.1 >sigma
1 37 ALA 3 3 11 2 18.2 -0.7 .
1 38 PHE 7 11 27 9 33.3 0.0 .
1 39 ASN 6 4 9 4 44.4 0.6 .
1 40 SER 4 12 14 9 64.3 1.6 >sigma
1 41 THR 4 6 11 5 45.5 0.6 .
1 42 LEU 7 16 24 14 58.3 1.3 >sigma
1 43 PRO 5 8 9 7 77.8 2.2 >sigma
1 44 THR 4 8 16 7 43.8 0.5 .
1 45 MET 6 8 14 6 42.9 0.5 .
1 46 ALA 3 4 9 4 44.4 0.6 .
1 47 GLN 7 8 23 6 26.1 -0.3 .
1 48 MET 6 12 23 10 43.5 0.5 .
1 49 GLU 5 11 16 9 56.3 1.2 >sigma
1 50 LYS 7 3 11 3 27.3 -0.3 .
1 51 ALA 3 18 26 13 50.0 0.8 .
1 52 LEU 7 20 42 16 38.1 0.3 .
1 53 SER 4 4 11 4 36.4 0.2 .
1 54 ILE 6 7 31 6 19.4 -0.7 .
1 55 GLY 3 8 14 6 42.9 0.5 .
1 56 PHE 7 8 32 6 18.8 -0.7 .
1 57 GLU 5 5 13 4 30.8 -0.1 .
1 58 THR 4 9 12 7 58.3 1.3 >sigma
1 59 CYS 4 4 8 4 50.0 0.8 .
1 60 ARG 7 7 12 6 50.0 0.8 .
1 61 TYR 6 7 23 7 30.4 -0.1 .
1 62 GLY 3 11 13 8 61.5 1.4 >sigma
1 63 PHE 7 18 34 15 44.1 0.6 .
1 64 ILE 6 18 32 15 46.9 0.7 .
1 65 GLU 5 7 16 5 31.3 -0.1 .
1 66 GLY 3 1 8 1 12.5 -1.0 >sigma
1 67 HIS 6 7 11 7 63.6 1.5 >sigma
1 68 VAL 5 15 30 15 50.0 0.8 .
1 69 VAL 5 15 37 11 29.7 -0.2 .
1 70 ILE 6 17 35 14 40.0 0.4 .
1 71 PRO 5 4 15 4 26.7 -0.3 .
1 72 ARG 7 7 26 7 26.9 -0.3 .
1 73 ILE 6 11 26 11 42.3 0.5 .
1 74 HIS 6 5 8 4 50.0 0.8 .
1 75 PRO 5 1 4 1 25.0 -0.4 .
1 76 ASN 6 5 7 3 42.9 0.5 .
1 77 SER 4 4 11 2 18.2 -0.7 .
1 78 ILE 6 3 8 3 37.5 0.2 .
1 79 CYS 4 6 13 5 38.5 0.3 .
1 80 ALA 3 2 12 2 16.7 -0.8 .
1 81 ALA 3 3 11 3 27.3 -0.3 .
1 82 ASN 6 5 13 4 30.8 -0.1 .
1 83 ASN 6 8 10 6 60.0 1.3 >sigma
1 84 THR 4 9 8 4 50.0 0.8 .
1 85 GLY 3 14 12 9 75.0 2.1 >sigma
1 86 VAL 5 15 29 11 37.9 0.2 .
1 87 TYR 6 16 15 11 73.3 2.0 >sigma
1 88 ILE 6 10 16 6 37.5 0.2 .
1 89 LEU 7 6 18 5 27.8 -0.3 .
1 90 THR 4 0 10 0 0.0 -1.6 >sigma
1 91 SER 4 0 6 0 0.0 -1.6 >sigma
1 92 ASN 6 0 5 0 0.0 -1.6 >sigma
1 93 THR 4 0 7 0 0.0 -1.6 >sigma
1 94 SER 4 1 7 1 14.3 -0.9 .
1 95 GLN 7 3 9 3 33.3 0.0 .
1 96 TYR 6 8 19 7 36.8 0.2 .
1 97 ASP 4 5 14 4 28.6 -0.2 .
1 98 THR 4 19 32 15 46.9 0.7 .
1 99 TYR 6 21 33 16 48.5 0.8 .
1 100 CYS 4 15 17 11 64.7 1.6 >sigma
1 101 PHE 7 22 31 18 58.1 1.2 >sigma
1 102 ASN 6 11 20 9 45.0 0.6 .
1 103 ALA 3 6 10 5 50.0 0.8 .
1 104 SER 4 4 9 4 44.4 0.6 .
1 105 ALA 3 6 15 4 26.7 -0.3 .
1 106 PRO 5 1 0 0 . . .
1 107 PRO 5 3 3 2 66.7 1.7 >sigma
1 108 GLU 5 7 10 7 70.0 1.8 >sigma
1 109 GLU 5 4 10 3 30.0 -0.1 .
1 110 ASP 4 4 6 3 50.0 0.8 .
1 111 CYS 4 0 8 0 0.0 -1.6 >sigma
1 112 THR 4 2 13 2 15.4 -0.9 .
1 113 SER 4 6 10 5 50.0 0.8 .
1 114 VAL 5 4 9 3 33.3 0.0 .
1 115 THR 4 4 18 3 16.7 -0.8 .
1 116 ASP 4 3 5 2 40.0 0.4 .
1 117 LEU 7 7 20 2 10.0 -1.1 >sigma
1 118 PRO 5 0 2 0 0.0 -1.6 >sigma
1 119 ASN 6 2 4 1 25.0 -0.4 .
1 120 ALA 3 4 13 3 23.1 -0.5 .
1 121 PHE 7 6 9 4 44.4 0.6 .
1 122 ASP 4 3 6 3 50.0 0.8 .
1 123 GLY 3 1 2 1 50.0 0.8 .
1 124 PRO 5 2 1 1 100.0 3.3 >sigma
1 125 ILE 6 10 14 6 42.9 0.5 .
1 126 THR 4 13 10 8 80.0 2.3 >sigma
1 127 ILE 6 16 32 14 43.8 0.5 .
1 128 THR 4 7 17 7 41.2 0.4 .
1 129 ILE 6 5 21 4 19.0 -0.7 .
1 130 VAL 5 13 24 9 37.5 0.2 .
1 131 ASN 6 4 12 3 25.0 -0.4 .
1 132 ARG 7 0 10 0 0.0 -1.6 >sigma
1 133 ASP 4 1 6 1 16.7 -0.8 .
1 134 GLY 3 7 11 4 36.4 0.2 .
1 135 THR 4 1 7 1 14.3 -0.9 .
1 136 ARG 7 1 6 1 16.7 -0.8 .
1 137 TYR 6 7 12 3 25.0 -0.4 .
1 138 VAL 5 6 10 3 30.0 -0.1 .
1 139 GLN 7 2 8 2 25.0 -0.4 .
1 140 LYS 7 1 6 0 0.0 -1.6 >sigma
1 141 GLY 3 1 5 1 20.0 -0.6 .
1 142 GLU 5 1 4 1 25.0 -0.4 .
1 143 TYR 6 0 5 0 0.0 -1.6 >sigma
1 144 ARG 7 0 6 0 0.0 -1.6 >sigma
1 145 THR 4 0 6 0 0.0 -1.6 >sigma
1 146 ASN 6 0 3 0 0.0 -1.6 >sigma
1 147 PRO 5 1 2 1 50.0 0.8 .
1 148 GLU 5 2 4 2 50.0 0.8 .
1 149 ASP 4 2 4 2 50.0 0.8 .
1 150 ILE 6 3 6 2 33.3 0.0 .
1 151 TYR 6 2 4 1 25.0 -0.4 .
1 152 PRO 5 0 2 0 0.0 -1.6 >sigma
1 153 SER 4 0 4 0 0.0 -1.6 >sigma
1 154 ASN 6 0 2 0 0.0 -1.6 >sigma
1 155 PRO 5 0 3 0 0.0 -1.6 >sigma
1 156 THR 4 0 6 0 0.0 -1.6 >sigma
1 157 ASP 4 0 5 0 0.0 -1.6 >sigma
1 158 ASP 4 0 4 0 0.0 -1.6 >sigma
1 159 ASP 4 0 4 0 0.0 -1.6 >sigma
1 160 VAL 5 0 2 0 0.0 -1.6 >sigma
stop_
save_
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