Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424825 | 2g7h RC | 7122 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2g7h
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2807
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 975
_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 24.6
_NOE_completeness_stats.Constraint_unexpanded_count 1062
_NOE_completeness_stats.Constraint_count 1062
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1927
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 103
_NOE_completeness_stats.Constraint_intraresidue_count 211
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 748
_NOE_completeness_stats.Constraint_expected_count 1927
_NOE_completeness_stats.Constraint_matched_count 474
_NOE_completeness_stats.Constraint_unmatched_count 274
_NOE_completeness_stats.Constraint_exp_nonobs_count 1453
_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 348 785 271 34.5 1.0 >sigma
medium-range 147 453 78 17.2 -0.6 .
long-range 253 689 125 18.1 -0.5 .
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 19 8 0 0 1 1 2 0 4 0 . 0 42.1 42.1
shell 2.00 2.50 143 76 0 23 19 3 9 3 18 1 . 0 53.1 51.9
shell 2.50 3.00 315 123 0 25 26 9 16 9 37 1 . 0 39.0 43.4
shell 3.00 3.50 529 137 0 1 18 16 19 16 67 0 . 0 25.9 34.2
shell 3.50 4.00 921 130 0 0 2 5 16 19 88 0 . 0 14.1 24.6
shell 4.00 4.50 1451 113 0 0 0 0 8 12 90 3 . 0 7.8 17.4
shell 4.50 5.00 2157 106 0 0 0 0 0 4 96 5 . 1 4.9 12.5
shell 5.00 5.50 2702 46 0 0 0 0 0 2 43 1 . 0 1.7 9.0
shell 5.50 6.00 3281 7 0 0 0 0 0 0 6 1 . 0 0.2 6.5
shell 6.00 6.50 3643 1 0 0 0 0 0 0 1 0 . 0 0.0 4.9
shell 6.50 7.00 3909 1 0 0 0 0 0 0 0 0 . 1 0.0 3.9
shell 7.00 7.50 4183 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 7.50 8.00 4735 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
shell 8.00 8.50 4954 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3
shell 8.50 9.00 5342 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0
sums . . 38284 748 0 49 66 34 70 65 450 12 . 2 . .
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 2 5 2 40.0 0.9 .
1 2 ILE 6 15 39 11 28.2 0.1 .
1 3 ILE 6 7 23 7 30.4 0.3 .
1 4 GLN 7 8 18 8 44.4 1.2 >sigma
1 5 ILE 6 13 35 9 25.7 -0.0 .
1 6 GLU 5 6 16 6 37.5 0.8 .
1 7 GLU 5 4 11 4 36.4 0.7 .
1 8 TYR 6 18 46 11 23.9 -0.1 .
1 9 PHE 7 16 29 10 34.5 0.6 .
1 10 ILE 6 17 43 8 18.6 -0.5 .
1 11 GLY 3 6 17 4 23.5 -0.2 .
1 12 MET 6 7 26 4 15.4 -0.7 .
1 13 ILE 6 12 17 6 35.3 0.6 .
1 14 PHE 7 19 34 9 26.5 0.0 .
1 15 LYS 7 14 18 8 44.4 1.2 >sigma
1 16 GLY 3 2 11 2 18.2 -0.5 .
1 17 ASN 6 4 5 2 40.0 0.9 .
1 18 GLN 7 11 20 6 30.0 0.3 .
1 19 LEU 7 22 65 13 20.0 -0.4 .
1 20 VAL 5 30 44 20 45.5 1.3 >sigma
1 21 ARG 7 18 33 12 36.4 0.7 .
1 22 ASN 6 13 31 7 22.6 -0.2 .
1 23 THR 4 9 28 2 7.1 -1.3 >sigma
1 24 ILE 6 0 15 0 0.0 -1.7 >sigma
1 25 PRO 5 5 35 2 5.7 -1.4 >sigma
1 26 LEU 7 11 20 6 30.0 0.3 .
1 27 ARG 7 7 13 3 23.1 -0.2 .
1 28 ARG 7 10 17 5 29.4 0.2 .
1 29 GLU 5 7 13 6 46.2 1.3 >sigma
1 30 GLU 5 5 13 4 30.8 0.3 .
1 31 ILE 6 15 16 8 50.0 1.6 >sigma
1 32 PHE 7 11 14 7 50.0 1.6 >sigma
1 33 ASN 6 5 8 2 25.0 -0.1 .
1 34 PHE 7 8 10 6 60.0 2.3 >sigma
1 35 MET 6 12 13 8 61.5 2.4 >sigma
1 36 ASP 4 6 5 3 60.0 2.3 >sigma
1 37 GLY 3 6 5 3 60.0 2.3 >sigma
1 38 GLU 5 9 23 6 26.1 0.0 .
1 39 VAL 5 9 15 6 40.0 0.9 .
1 40 VAL 5 14 23 9 39.1 0.9 .
1 41 SER 4 6 9 6 66.7 2.7 >sigma
1 42 ASN 6 3 10 2 20.0 -0.4 .
1 43 PRO 5 4 8 2 25.0 -0.1 .
1 44 GLU 5 6 11 5 45.5 1.3 >sigma
1 45 ASP 4 9 14 5 35.7 0.6 .
1 46 GLU 5 6 11 4 36.4 0.7 .
1 47 HIS 6 5 14 4 28.6 0.2 .
1 48 LEU 7 12 19 7 36.8 0.7 .
1 49 LYS 7 6 15 5 33.3 0.5 .
1 50 VAL 5 13 29 9 31.0 0.3 .
1 51 ALA 3 15 28 11 39.3 0.9 .
1 52 GLU 5 9 15 5 33.3 0.5 .
1 53 ILE 6 11 42 8 19.0 -0.5 .
1 54 ILE 6 21 44 13 29.5 0.2 .
1 55 LEU 7 14 31 7 22.6 -0.2 .
1 56 LYS 7 6 29 4 13.8 -0.8 .
1 57 LEU 7 18 60 14 23.3 -0.2 .
1 58 TYR 6 12 41 10 24.4 -0.1 .
1 59 PHE 7 7 21 3 14.3 -0.8 .
1 60 ALA 3 5 19 5 26.3 0.0 .
1 61 GLU 5 5 8 2 25.0 -0.1 .
1 62 ILE 6 13 47 10 21.3 -0.3 .
1 63 ASP 4 5 10 3 30.0 0.3 .
1 64 ASP 4 2 8 2 25.0 -0.1 .
1 65 LYS 7 3 9 2 22.2 -0.3 .
1 66 LYS 7 15 51 8 15.7 -0.7 .
1 67 VAL 5 10 21 6 28.6 0.2 .
1 68 ARG 7 3 17 2 11.8 -1.0 .
1 69 GLU 5 5 22 5 22.7 -0.2 .
1 70 LEU 7 12 34 7 20.6 -0.4 .
1 71 ILE 6 12 31 6 19.4 -0.4 .
1 72 SER 4 7 9 3 33.3 0.5 .
1 73 TYR 6 20 29 7 24.1 -0.1 .
1 74 LYS 7 9 20 8 40.0 0.9 .
1 75 LEU 7 7 8 4 50.0 1.6 >sigma
1 76 GLU 5 15 14 6 42.9 1.1 >sigma
1 77 VAL 5 11 26 5 19.2 -0.5 .
1 78 PRO 5 2 8 1 12.5 -0.9 .
1 79 GLU 5 4 7 3 42.9 1.1 >sigma
1 80 PHE 7 9 18 6 33.3 0.5 .
1 81 THR 4 9 35 6 17.1 -0.6 .
1 82 LYS 7 16 29 9 31.0 0.3 .
1 83 LYS 7 11 35 8 22.9 -0.2 .
1 84 VAL 5 25 58 10 17.2 -0.6 .
1 85 LEU 7 15 43 12 27.9 0.1 .
1 86 ASP 4 5 16 4 25.0 -0.1 .
1 87 ILE 6 13 60 4 6.7 -1.3 >sigma
1 88 VAL 5 15 43 11 25.6 -0.0 .
1 89 LYS 7 9 19 8 42.1 1.1 >sigma
1 90 ASP 4 6 13 5 38.5 0.8 .
1 91 ILE 6 13 44 4 9.1 -1.1 >sigma
1 92 GLU 5 4 9 4 44.4 1.2 >sigma
1 93 PHE 7 6 11 3 27.3 0.1 .
1 94 GLY 3 2 7 2 28.6 0.2 .
1 95 LYS 7 3 23 3 13.0 -0.9 .
1 96 THR 4 10 20 4 20.0 -0.4 .
1 97 LEU 7 14 29 7 24.1 -0.1 .
1 98 THR 4 19 25 13 52.0 1.7 >sigma
1 99 TYR 6 22 50 18 36.0 0.7 .
1 100 GLY 3 5 19 4 21.1 -0.3 .
1 101 ASP 4 4 17 4 23.5 -0.2 .
1 102 ILE 6 23 65 16 24.6 -0.1 .
1 103 ALA 3 21 40 18 45.0 1.3 >sigma
1 104 LYS 7 8 18 6 33.3 0.5 .
1 105 LYS 7 9 21 7 33.3 0.5 .
1 106 LEU 7 16 49 10 20.4 -0.4 .
1 107 ASN 6 7 10 6 60.0 2.3 >sigma
1 108 THR 4 10 25 10 40.0 0.9 .
1 109 SER 4 7 18 6 33.3 0.5 .
1 110 PRO 5 9 30 6 20.0 -0.4 .
1 111 ARG 7 5 15 3 20.0 -0.4 .
1 112 ALA 3 9 19 7 36.8 0.7 .
1 113 VAL 5 25 52 19 36.5 0.7 .
1 114 GLY 3 8 18 8 44.4 1.2 >sigma
1 115 MET 6 5 14 3 21.4 -0.3 .
1 116 ALA 3 13 25 9 36.0 0.7 .
1 117 LEU 7 20 65 10 15.4 -0.7 .
1 118 LYS 7 8 31 5 16.1 -0.7 .
1 119 ARG 7 4 7 2 28.6 0.2 .
1 120 ASN 6 4 30 2 6.7 -1.3 >sigma
1 121 PRO 5 7 30 3 10.0 -1.1 >sigma
1 122 LEU 7 16 57 9 15.8 -0.7 .
1 123 PRO 5 3 26 3 11.5 -1.0 .
1 124 LEU 7 9 32 4 12.5 -0.9 .
1 125 ILE 6 17 51 9 17.6 -0.6 .
1 126 ILE 6 11 55 6 10.9 -1.0 >sigma
1 127 PRO 5 2 42 2 4.8 -1.4 >sigma
1 128 CYS 4 7 25 4 16.0 -0.7 .
1 129 HIS 6 13 25 5 20.0 -0.4 .
1 130 ARG 7 6 35 3 8.6 -1.2 >sigma
1 131 VAL 5 28 42 14 33.3 0.5 .
1 132 VAL 5 15 31 9 29.0 0.2 .
1 133 ALA 3 14 21 13 61.9 2.4 >sigma
1 134 LYS 7 6 10 6 60.0 2.3 >sigma
1 135 ASN 6 6 10 5 50.0 1.6 >sigma
1 136 SER 4 7 12 6 50.0 1.6 >sigma
1 137 LEU 7 11 23 7 30.4 0.3 .
1 138 GLY 3 4 8 2 25.0 -0.1 .
1 139 GLY 3 1 6 0 0.0 -1.7 >sigma
1 140 TYR 6 0 8 0 0.0 -1.7 >sigma
1 141 SER 4 2 14 1 7.1 -1.3 >sigma
1 142 TYR 6 5 20 3 15.0 -0.7 .
1 143 GLY 3 4 8 1 12.5 -0.9 .
1 144 LEU 7 6 12 2 16.7 -0.6 .
1 145 ASP 4 4 14 3 21.4 -0.3 .
1 146 LYS 7 4 27 2 7.4 -1.2 >sigma
1 147 LYS 7 9 31 7 22.6 -0.2 .
1 148 LYS 7 9 25 6 24.0 -0.1 .
1 149 PHE 7 9 19 4 21.1 -0.3 .
1 150 ILE 6 20 44 13 29.5 0.2 .
1 151 LEU 7 7 25 4 16.0 -0.7 .
1 152 GLU 5 4 14 3 21.4 -0.3 .
1 153 ARG 7 9 21 5 23.8 -0.1 .
1 154 GLU 5 5 20 4 20.0 -0.4 .
1 155 ARG 7 3 11 2 18.2 -0.5 .
1 156 LEU 7 4 12 2 16.7 -0.6 .
1 157 ASN 6 1 7 0 0.0 -1.7 >sigma
1 158 MET 6 1 8 0 0.0 -1.7 >sigma
1 159 VAL 5 0 10 0 0.0 -1.7 >sigma
1 160 SER 4 0 9 0 0.0 -1.7 >sigma
1 161 PHE 7 0 9 0 0.0 -1.7 >sigma
1 162 LYS 7 0 10 0 0.0 -1.7 >sigma
1 163 PHE 7 0 10 0 0.0 -1.7 >sigma
1 164 ASN 6 0 7 0 0.0 -1.7 >sigma
1 165 LYS 7 0 8 0 0.0 -1.7 >sigma
1 166 VAL 5 0 10 0 0.0 -1.7 >sigma
1 167 TYR 6 0 4 0 0.0 -1.7 >sigma
stop_
save_