Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561882 | 4bhp RC | 19145 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_4bhp
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 209
_NOE_completeness_stats.Total_atom_count 3181
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1113
_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 16.6
_NOE_completeness_stats.Constraint_unexpanded_count 1508
_NOE_completeness_stats.Constraint_count 1508
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2483
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1508
_NOE_completeness_stats.Constraint_expected_count 2483
_NOE_completeness_stats.Constraint_matched_count 411
_NOE_completeness_stats.Constraint_unmatched_count 1097
_NOE_completeness_stats.Constraint_exp_nonobs_count 2072
_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 303 839 155 18.5 0.9 .
medium-range 476 514 73 14.2 -0.9 .
long-range 729 1130 183 16.2 -0.0 .
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 32 11 3 2 1 0 1 0 0 0 . 0 34.4 34.4
shell 2.00 2.50 304 63 19 17 4 9 9 4 0 0 . 0 20.7 22.0
shell 2.50 3.00 435 105 2 58 12 7 15 6 2 3 . 0 24.1 23.2
shell 3.00 3.50 659 89 0 0 22 10 12 20 14 11 . 0 13.5 18.7
shell 3.50 4.00 1053 143 0 0 2 33 37 30 14 14 . 13 13.6 16.6
shell 4.00 4.50 1739 232 0 0 2 3 94 48 39 23 . 23 13.3 15.2
shell 4.50 5.00 2518 243 0 0 0 0 0 72 43 57 . 71 9.7 13.1
shell 5.00 5.50 3170 233 0 0 0 0 0 4 56 42 . 131 7.4 11.3
shell 5.50 6.00 3710 170 0 0 0 0 0 0 1 42 . 127 4.6 9.5
shell 6.00 6.50 4111 126 0 0 0 0 0 0 0 0 . 126 3.1 8.0
shell 6.50 7.00 4606 76 0 0 0 0 0 1 0 2 . 73 1.7 6.7
shell 7.00 7.50 5036 11 0 0 0 0 0 0 0 0 . 11 0.2 5.5
shell 7.50 8.00 5561 1 0 0 0 0 0 0 0 1 . 0 0.0 4.6
shell 8.00 8.50 6000 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.50 9.00 6547 1 0 0 0 0 0 1 0 0 . 0 0.0 3.3
sums . . 45481 1504 24 77 43 62 168 186 169 195 . 575 . .
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 VAL 5 0 2 0 0.0 -1.6 >sigma
1 2 LEU 7 0 7 0 0.0 -1.6 >sigma
1 3 GLY 3 0 8 0 0.0 -1.6 >sigma
1 4 LYS 7 0 9 0 0.0 -1.6 >sigma
1 5 PRO 5 0 10 0 0.0 -1.6 >sigma
1 6 GLN 7 0 9 0 0.0 -1.6 >sigma
1 7 THR 4 1 14 0 0.0 -1.6 >sigma
1 8 ASP 4 7 24 3 12.5 -0.3 .
1 9 PRO 5 0 11 0 0.0 -1.6 >sigma
1 10 THR 4 1 36 0 0.0 -1.6 >sigma
1 11 LEU 7 26 43 10 23.3 0.7 .
1 12 GLU 5 11 20 4 20.0 0.4 .
1 13 TRP 10 31 48 7 14.6 -0.1 .
1 14 PHE 7 32 69 14 20.3 0.4 .
1 15 LEU 7 43 42 9 21.4 0.6 .
1 16 SER 4 11 13 3 23.1 0.7 .
1 17 HIS 6 11 28 2 7.1 -0.9 .
1 18 CYS 4 12 21 2 9.5 -0.6 .
1 19 HIS 6 9 12 1 8.3 -0.7 .
1 20 ILE 6 13 13 2 15.4 -0.0 .
1 21 HIS 6 11 10 0 0.0 -1.6 >sigma
1 22 LYS 7 3 14 0 0.0 -1.6 >sigma
1 23 TYR 6 16 36 3 8.3 -0.7 .
1 24 PRO 5 0 16 0 0.0 -1.6 >sigma
1 25 SER 4 5 18 1 5.6 -1.0 >sigma
1 26 LYS 7 8 9 1 11.1 -0.5 .
1 27 SER 4 9 17 3 17.6 0.2 .
1 28 THR 4 3 26 1 3.8 -1.2 >sigma
1 29 LEU 7 36 45 9 20.0 0.4 .
1 30 ILE 6 26 24 6 25.0 0.9 .
1 31 HIS 6 11 10 2 20.0 0.4 .
1 32 GLN 7 12 21 4 19.0 0.3 .
1 33 GLY 3 10 9 3 33.3 1.7 >sigma
1 34 GLU 5 5 7 1 14.3 -0.1 .
1 35 LYS 7 3 8 1 12.5 -0.3 .
1 36 ALA 3 11 18 4 22.2 0.6 .
1 37 GLU 5 9 12 2 16.7 0.1 .
1 38 THR 4 6 22 1 4.5 -1.1 >sigma
1 39 LEU 7 47 63 18 28.6 1.3 >sigma
1 40 TYR 6 26 41 4 9.8 -0.6 .
1 41 TYR 6 28 55 10 18.2 0.2 .
1 42 ILE 6 33 31 9 29.0 1.3 >sigma
1 43 VAL 5 16 14 3 21.4 0.6 .
1 44 LYS 7 14 30 2 6.7 -0.9 .
1 45 GLY 3 7 18 0 0.0 -1.6 >sigma
1 46 SER 4 10 21 1 4.8 -1.1 >sigma
1 47 VAL 5 13 21 2 9.5 -0.6 .
1 48 ALA 3 18 26 1 3.8 -1.2 >sigma
1 49 VAL 5 14 18 3 16.7 0.1 .
1 50 LEU 7 41 42 9 21.4 0.6 .
1 51 ILE 6 26 26 7 26.9 1.1 >sigma
1 52 LYS 7 12 22 4 18.2 0.2 .
1 53 ASP 4 11 18 4 22.2 0.6 .
1 54 GLU 5 3 8 2 25.0 0.9 .
1 55 GLU 5 4 12 4 33.3 1.7 >sigma
1 56 GLY 3 8 13 4 30.8 1.5 >sigma
1 57 LYS 7 8 15 4 26.7 1.1 >sigma
1 58 GLU 5 7 15 2 13.3 -0.2 .
1 59 MET 6 26 28 8 28.6 1.3 >sigma
1 60 ILE 6 25 31 6 19.4 0.4 .
1 61 LEU 7 27 32 9 28.1 1.2 >sigma
1 62 SER 4 15 22 3 13.6 -0.2 .
1 63 TYR 6 17 47 4 8.5 -0.7 .
1 64 LEU 7 30 36 5 13.9 -0.2 .
1 65 ASN 6 10 28 2 7.1 -0.9 .
1 66 GLN 7 8 17 0 0.0 -1.6 >sigma
1 67 GLY 3 16 10 2 20.0 0.4 .
1 68 ASP 4 13 29 4 13.8 -0.2 .
1 69 PHE 7 29 62 9 14.5 -0.1 .
1 70 ILE 6 33 33 9 27.3 1.1 >sigma
1 71 GLY 3 12 15 3 20.0 0.4 .
1 72 GLU 5 17 49 6 12.2 -0.4 .
1 73 LEU 7 26 19 4 21.1 0.5 .
1 74 GLY 3 12 14 2 14.3 -0.1 .
1 75 LEU 7 45 55 15 27.3 1.1 >sigma
1 76 PHE 7 22 22 6 27.3 1.1 >sigma
1 77 GLU 5 10 10 2 20.0 0.4 .
1 78 GLU 5 4 9 2 22.2 0.6 .
1 79 GLY 3 5 8 2 25.0 0.9 .
1 80 GLN 7 8 12 3 25.0 0.9 .
1 81 GLU 5 5 12 3 25.0 0.9 .
1 82 ARG 7 11 12 2 16.7 0.1 .
1 83 SER 4 11 12 2 16.7 0.1 .
1 84 ALA 3 14 14 4 28.6 1.3 >sigma
1 85 TRP 10 37 41 6 14.6 -0.1 .
1 86 VAL 5 13 20 2 10.0 -0.6 .
1 87 ARG 7 12 29 3 10.3 -0.5 .
1 88 ALA 3 13 29 3 10.3 -0.5 .
1 89 LYS 7 13 28 0 0.0 -1.6 >sigma
1 90 THR 4 8 23 1 4.3 -1.1 >sigma
1 91 ALA 3 5 13 1 7.7 -0.8 .
1 92 CYS 4 11 22 1 4.5 -1.1 >sigma
1 93 GLU 5 11 29 3 10.3 -0.5 .
1 94 VAL 5 13 18 3 16.7 0.1 .
1 95 ALA 3 21 26 2 7.7 -0.8 .
1 96 GLU 5 10 24 1 4.2 -1.2 >sigma
1 97 ILE 6 27 35 6 17.1 0.1 .
1 98 SER 4 8 14 0 0.0 -1.6 >sigma
1 99 TYR 6 26 52 8 15.4 -0.0 .
1 100 LYS 7 9 13 2 15.4 -0.0 .
1 101 LYS 7 10 34 3 8.8 -0.7 .
1 102 PHE 7 34 63 14 22.2 0.6 .
1 103 ARG 7 16 25 4 16.0 0.0 .
1 104 GLN 7 12 15 2 13.3 -0.2 .
1 105 LEU 7 38 53 9 17.0 0.1 .
1 106 ILE 6 27 28 7 25.0 0.9 .
1 107 GLN 7 12 12 4 33.3 1.7 >sigma
1 108 VAL 5 10 13 3 23.1 0.7 .
1 109 ASN 6 9 31 2 6.5 -0.9 .
1 110 PRO 5 0 5 0 0.0 -1.6 >sigma
1 111 ASP 4 12 22 3 13.6 -0.2 .
1 112 ILE 6 29 37 9 24.3 0.9 .
1 113 LEU 7 34 40 11 27.5 1.2 >sigma
1 114 MET 6 14 19 4 21.1 0.5 .
1 115 ARG 7 12 17 2 11.8 -0.4 .
1 116 LEU 7 47 68 21 30.9 1.5 >sigma
1 117 SER 4 16 30 6 20.0 0.4 .
1 118 ALA 3 12 14 3 21.4 0.6 .
1 119 GLN 7 12 20 3 15.0 -0.1 .
1 120 MET 6 22 44 10 22.7 0.7 .
1 121 ALA 3 9 18 4 22.2 0.6 .
1 122 ARG 7 9 21 3 14.3 -0.1 .
1 123 ARG 7 9 22 5 22.7 0.7 .
1 124 LEU 7 15 16 5 31.3 1.5 >sigma
1 125 GLN 7 10 14 4 28.6 1.3 >sigma
1 126 VAL 5 9 16 3 18.8 0.3 .
1 127 LEU 7 9 13 5 38.5 2.3 >sigma
1 128 ILE 6 5 12 4 33.3 1.7 >sigma
1 129 GLU 5 10 9 3 33.3 1.7 >sigma
1 130 LYS 7 10 49 2 4.1 -1.2 >sigma
1 131 VAL 5 10 15 2 13.3 -0.2 .
1 132 GLY 3 10 7 2 28.6 1.3 >sigma
1 133 ASN 6 9 15 5 33.3 1.7 >sigma
1 134 LEU 7 22 33 9 27.3 1.1 >sigma
1 135 ALA 3 7 14 5 35.7 2.0 >sigma
1 136 PHE 7 9 14 2 14.3 -0.1 .
1 137 LEU 7 7 13 3 23.1 0.7 .
1 138 ASP 4 10 22 3 13.6 -0.2 .
1 139 VAL 5 7 12 2 16.7 0.1 .
1 140 THR 4 9 13 3 23.1 0.7 .
1 141 GLY 3 10 13 3 23.1 0.7 .
1 142 ARG 7 11 35 4 11.4 -0.4 .
1 143 ILE 6 25 29 13 44.8 2.9 >sigma
1 144 ALA 3 13 28 5 17.9 0.2 .
1 145 GLN 7 11 26 3 11.5 -0.4 .
1 146 THR 4 15 34 3 8.8 -0.7 .
1 147 LEU 7 51 51 19 37.3 2.1 >sigma
1 148 LEU 7 32 41 4 9.8 -0.6 .
1 149 ASN 6 13 48 2 4.2 -1.2 >sigma
1 150 LEU 7 39 52 15 28.8 1.3 >sigma
1 151 ALA 3 15 29 3 10.3 -0.5 .
1 152 LYS 7 9 20 3 15.0 -0.1 .
1 153 GLN 7 8 22 1 4.5 -1.1 >sigma
1 154 PRO 5 0 16 0 0.0 -1.6 >sigma
1 155 ASP 4 3 12 1 8.3 -0.7 .
1 156 ALA 3 9 26 1 3.8 -1.2 >sigma
1 157 MET 6 10 21 2 9.5 -0.6 .
1 158 THR 4 3 13 1 7.7 -0.8 .
1 159 HIS 6 8 22 1 4.5 -1.1 >sigma
1 160 PRO 5 0 9 0 0.0 -1.6 >sigma
1 161 ASP 4 5 12 1 8.3 -0.7 .
1 162 GLY 3 9 17 3 17.6 0.2 .
1 163 MET 6 21 39 4 10.3 -0.5 .
1 164 GLN 7 11 33 2 6.1 -1.0 .
1 165 ILE 6 34 38 10 26.3 1.0 >sigma
1 166 LYS 7 10 17 2 11.8 -0.4 .
1 167 ILE 6 27 29 10 34.5 1.9 >sigma
1 168 THR 4 8 32 2 6.3 -0.9 .
1 169 ARG 7 11 39 1 2.6 -1.3 >sigma
1 170 GLN 7 7 20 3 15.0 -0.1 .
1 171 GLU 5 10 28 2 7.1 -0.9 .
1 172 ILE 6 35 32 13 40.6 2.5 >sigma
1 173 GLY 3 15 15 2 13.3 -0.2 .
1 174 GLN 7 13 16 2 12.5 -0.3 .
1 175 ILE 6 31 39 9 23.1 0.7 .
1 176 VAL 5 12 13 1 7.7 -0.8 .
1 177 GLY 3 9 13 2 15.4 -0.0 .
1 178 CYS 4 10 16 1 6.3 -0.9 .
1 179 SER 4 7 16 1 6.3 -0.9 .
1 180 ARG 7 8 36 1 2.8 -1.3 >sigma
1 181 GLU 5 5 16 2 12.5 -0.3 .
1 182 THR 4 3 20 1 5.0 -1.1 >sigma
1 183 VAL 5 12 18 4 22.2 0.6 .
1 184 GLY 3 11 24 2 8.3 -0.7 .
1 185 ARG 7 9 17 3 17.6 0.2 .
1 186 ILE 6 22 25 6 24.0 0.8 .
1 187 LEU 7 46 48 16 33.3 1.7 >sigma
1 188 LYS 7 13 24 3 12.5 -0.3 .
1 189 MET 6 16 28 5 17.9 0.2 .
1 190 LEU 7 53 76 19 25.0 0.9 .
1 191 GLU 5 16 41 7 17.1 0.1 .
1 192 ASP 4 11 15 4 26.7 1.1 >sigma
1 193 GLN 7 9 8 2 25.0 0.9 .
1 194 ASN 6 10 16 4 25.0 0.9 .
1 195 LEU 7 20 27 4 14.8 -0.1 .
1 196 ILE 6 27 35 8 22.9 0.7 .
1 197 SER 4 14 13 2 15.4 -0.0 .
1 198 ALA 3 16 32 3 9.4 -0.6 .
1 199 HIS 6 10 10 3 30.0 1.4 >sigma
1 200 GLY 3 11 14 2 14.3 -0.1 .
1 201 LYS 7 7 15 0 0.0 -1.6 >sigma
1 202 THR 4 4 18 0 0.0 -1.6 >sigma
1 203 ILE 6 31 29 11 37.9 2.2 >sigma
1 204 VAL 5 14 11 2 18.2 0.2 .
1 205 VAL 5 13 18 2 11.1 -0.5 .
1 206 TYR 6 16 13 1 7.7 -0.8 .
1 207 GLY 3 8 10 2 20.0 0.4 .
1 208 THR 4 5 20 2 10.0 -0.6 .
1 209 ARG 7 7 16 1 6.3 -0.9 .
stop_
save_