Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556614 | 2m04 RC | 18793 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m04
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 205
_NOE_completeness_stats.Total_atom_count 3123
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1106
_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 13.4
_NOE_completeness_stats.Constraint_unexpanded_count 862
_NOE_completeness_stats.Constraint_count 862
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1910
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 163
_NOE_completeness_stats.Constraint_intraresidue_count 45
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 651
_NOE_completeness_stats.Constraint_expected_count 1908
_NOE_completeness_stats.Constraint_matched_count 256
_NOE_completeness_stats.Constraint_unmatched_count 395
_NOE_completeness_stats.Constraint_exp_nonobs_count 1652
_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 233 861 181 21.0 1.3 >sigma
medium-range 241 551 40 7.3 -0.4 .
long-range 114 282 25 8.9 -0.2 .
intermolecular 63 214 10 4.7 -0.7 .
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 2 0 0 0 0 1 0 0 0 . 1 50.0 50.0
shell 2.00 2.50 78 24 0 3 11 3 1 3 0 1 . 2 30.8 31.7
shell 2.50 3.00 359 141 0 26 45 35 12 5 8 4 . 6 39.3 37.9
shell 3.00 3.50 506 26 0 0 1 3 3 8 3 1 . 7 5.1 20.4
shell 3.50 4.00 961 63 0 0 0 18 4 10 4 7 . 20 6.6 13.4
shell 4.00 4.50 1355 115 0 0 0 3 13 48 11 10 . 30 8.5 11.4
shell 4.50 5.00 2263 92 0 0 0 0 1 14 14 15 . 48 4.1 8.4
shell 5.00 5.50 3001 50 0 0 0 0 0 0 8 13 . 29 1.7 6.0
shell 5.50 6.00 3623 43 0 0 0 0 0 0 2 4 . 37 1.2 4.6
shell 6.00 6.50 3831 37 0 0 0 0 0 0 2 0 . 35 1.0 3.7
shell 6.50 7.00 4244 25 0 0 0 0 0 0 0 0 . 25 0.6 3.1
shell 7.00 7.50 4795 23 0 0 0 0 0 0 0 0 . 23 0.5 2.6
shell 7.50 8.00 5184 7 0 0 0 0 0 0 0 0 . 7 0.1 2.1
shell 8.00 8.50 5715 1 0 0 0 0 0 0 0 0 . 1 0.0 1.8
shell 8.50 9.00 6257 2 0 0 0 0 0 0 0 0 . 2 0.0 1.5
sums . . 42176 651 0 29 57 62 35 88 52 55 . 273 . .
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 -1.5 >sigma
1 2 SER 4 0 8 0 0.0 -1.5 >sigma
1 3 ALA 3 0 7 0 0.0 -1.5 >sigma
1 4 MET 6 0 8 0 0.0 -1.5 >sigma
1 5 SER 4 1 14 1 7.1 -0.8 .
1 6 GLN 7 3 11 3 27.3 1.1 >sigma
1 7 SER 4 4 11 2 18.2 0.3 .
1 8 ASN 6 5 23 3 13.0 -0.2 .
1 9 ARG 7 4 20 2 10.0 -0.5 .
1 10 GLU 5 6 15 2 13.3 -0.2 .
1 11 LEU 7 14 32 5 15.6 0.0 .
1 12 VAL 5 12 33 5 15.2 -0.0 .
1 13 VAL 5 20 32 8 25.0 0.9 .
1 14 ASP 4 8 16 4 25.0 0.9 .
1 15 PHE 7 5 23 2 8.7 -0.6 .
1 16 LEU 7 21 34 6 17.6 0.2 .
1 17 SER 4 7 21 2 9.5 -0.6 .
1 18 TYR 6 6 14 2 14.3 -0.1 .
1 19 LYS 7 6 28 3 10.7 -0.4 .
1 20 LEU 7 28 43 8 18.6 0.3 .
1 21 SER 4 7 17 3 17.6 0.2 .
1 22 GLN 7 3 11 2 18.2 0.3 .
1 23 LYS 7 7 18 2 11.1 -0.4 .
1 24 GLY 3 2 9 2 22.2 0.6 .
1 25 TYR 6 5 9 1 11.1 -0.4 .
1 26 SER 4 6 14 0 0.0 -1.5 >sigma
1 27 TRP 10 9 11 3 27.3 1.1 >sigma
1 28 SER 4 6 12 2 16.7 0.1 .
1 29 GLN 7 5 8 3 37.5 2.1 >sigma
1 30 PHE 7 4 5 2 40.0 2.3 >sigma
1 31 SER 4 4 8 3 37.5 2.1 >sigma
1 32 ASP 4 3 7 2 28.6 1.2 >sigma
1 33 VAL 5 7 8 3 37.5 2.1 >sigma
1 34 GLU 5 3 9 3 33.3 1.7 >sigma
1 35 GLU 5 3 9 2 22.2 0.6 .
1 36 ASN 6 2 8 2 25.0 0.9 .
1 37 ARG 7 2 9 2 22.2 0.6 .
1 38 THR 4 2 9 2 22.2 0.6 .
1 39 GLU 5 2 8 2 25.0 0.9 .
1 40 ALA 3 1 7 1 14.3 -0.1 .
1 41 PRO 5 0 7 0 0.0 -1.5 >sigma
1 42 GLU 5 1 8 1 12.5 -0.3 .
1 43 GLY 3 4 12 3 25.0 0.9 .
1 44 THR 4 2 8 2 25.0 0.9 .
1 45 GLU 5 4 16 4 25.0 0.9 .
1 46 SER 4 5 14 3 21.4 0.6 .
1 47 GLU 5 4 21 3 14.3 -0.1 .
1 48 ALA 3 7 22 5 22.7 0.7 .
1 49 VAL 5 20 31 9 29.0 1.3 >sigma
1 50 LYS 7 9 25 5 20.0 0.4 .
1 51 GLN 7 8 17 2 11.8 -0.3 .
1 52 ALA 3 8 29 2 6.9 -0.8 .
1 53 LEU 7 16 33 5 15.2 -0.0 .
1 54 ARG 7 4 17 2 11.8 -0.3 .
1 55 GLU 5 4 15 3 20.0 0.4 .
1 56 ALA 3 5 27 2 7.4 -0.8 .
1 57 GLY 3 5 21 3 14.3 -0.1 .
1 58 ASP 4 4 8 2 25.0 0.9 .
1 59 GLU 5 4 14 2 14.3 -0.1 .
1 60 PHE 7 3 17 2 11.8 -0.3 .
1 61 GLU 5 7 18 2 11.1 -0.4 .
1 62 LEU 7 3 10 2 20.0 0.4 .
1 63 ARG 7 2 9 1 11.1 -0.4 .
1 64 TYR 6 0 8 0 0.0 -1.5 >sigma
1 65 ARG 7 1 10 0 0.0 -1.5 >sigma
1 66 ARG 7 2 8 1 12.5 -0.3 .
1 67 ALA 3 5 11 2 18.2 0.3 .
1 68 PHE 7 2 8 2 25.0 0.9 .
1 69 SER 4 2 9 1 11.1 -0.4 .
1 70 ASP 4 0 8 0 0.0 -1.5 >sigma
1 71 LEU 7 5 14 2 14.3 -0.1 .
1 72 THR 4 5 10 2 20.0 0.4 .
1 73 SER 4 3 8 2 25.0 0.9 .
1 74 GLN 7 2 15 0 0.0 -1.5 >sigma
1 75 LEU 7 19 37 6 16.2 0.1 .
1 76 HIS 6 6 15 2 13.3 -0.2 .
1 77 ILE 6 16 20 3 15.0 -0.0 .
1 78 THR 4 4 12 2 16.7 0.1 .
1 79 PRO 5 0 7 0 0.0 -1.5 >sigma
1 80 GLY 3 2 6 0 0.0 -1.5 >sigma
1 81 THR 4 6 21 2 9.5 -0.6 .
1 82 ALA 3 7 20 2 10.0 -0.5 .
1 83 TYR 6 8 12 2 16.7 0.1 .
1 84 GLN 7 8 27 2 7.4 -0.8 .
1 85 SER 4 6 25 2 8.0 -0.7 .
1 86 PHE 7 6 19 2 10.5 -0.5 .
1 87 GLU 5 9 15 2 13.3 -0.2 .
1 88 GLN 7 7 26 2 7.7 -0.7 .
1 89 VAL 5 22 49 8 16.3 0.1 .
1 90 VAL 5 20 32 6 18.8 0.3 .
1 91 ASN 6 6 16 4 25.0 0.9 .
1 92 GLU 5 12 30 2 6.7 -0.8 .
1 93 LEU 7 10 50 3 6.0 -0.9 .
1 94 PHE 7 5 21 2 9.5 -0.6 .
1 95 ARG 7 10 16 4 25.0 0.9 .
1 96 ASP 4 5 9 2 22.2 0.6 .
1 97 GLY 3 7 9 3 33.3 1.7 >sigma
1 98 VAL 5 25 29 8 27.6 1.2 >sigma
1 99 ASN 6 10 25 4 16.0 0.1 .
1 100 TRP 10 7 13 1 7.7 -0.7 .
1 101 GLY 3 5 27 2 7.4 -0.8 .
1 102 ARG 7 8 46 4 8.7 -0.6 .
1 103 ILE 6 12 37 6 16.2 0.1 .
1 104 VAL 5 10 35 3 8.6 -0.6 .
1 105 ALA 3 9 32 5 15.6 0.0 .
1 106 PHE 7 5 36 2 5.6 -0.9 .
1 107 PHE 7 5 27 3 11.1 -0.4 .
1 108 SER 4 5 15 2 13.3 -0.2 .
1 109 PHE 7 4 43 2 4.7 -1.0 >sigma
1 110 GLY 3 5 17 2 11.8 -0.3 .
1 111 GLY 3 3 25 2 8.0 -0.7 .
1 112 ALA 3 6 16 2 12.5 -0.3 .
1 113 LEU 7 12 39 6 15.4 -0.0 .
1 114 CYS 4 7 27 4 14.8 -0.1 .
1 115 VAL 5 17 35 5 14.3 -0.1 .
1 116 GLU 5 6 21 2 9.5 -0.6 .
1 117 SER 4 11 24 2 8.3 -0.7 .
1 118 VAL 5 19 38 7 18.4 0.3 .
1 119 ASP 4 9 12 4 33.3 1.7 >sigma
1 120 LYS 7 6 14 4 28.6 1.2 >sigma
1 121 GLU 5 8 21 2 9.5 -0.6 .
1 122 MET 6 7 17 2 11.8 -0.3 .
1 123 GLN 7 7 17 1 5.9 -0.9 .
1 124 VAL 5 12 18 3 16.7 0.1 .
1 125 LEU 7 26 47 6 12.8 -0.3 .
1 126 VAL 5 20 44 11 25.0 0.9 .
1 127 SER 4 9 17 4 23.5 0.8 .
1 128 ARG 7 8 21 2 9.5 -0.6 .
1 129 ILE 6 16 45 5 11.1 -0.4 .
1 130 ALA 3 6 20 3 15.0 -0.0 .
1 131 ALA 3 6 13 2 15.4 -0.0 .
1 132 TRP 10 5 22 2 9.1 -0.6 .
1 133 MET 6 4 35 2 5.7 -0.9 .
1 134 ALA 3 5 23 2 8.7 -0.6 .
1 135 THR 4 4 15 2 13.3 -0.2 .
1 136 TYR 6 10 21 2 9.5 -0.6 .
1 137 LEU 7 23 41 5 12.2 -0.3 .
1 138 ASN 6 9 16 2 12.5 -0.3 .
1 139 ASP 4 8 13 2 15.4 -0.0 .
1 140 HIS 6 8 10 2 20.0 0.4 .
1 141 LEU 7 25 46 9 19.6 0.4 .
1 142 GLU 5 9 19 2 10.5 -0.5 .
1 143 PRO 5 0 18 0 0.0 -1.5 >sigma
1 144 TRP 10 9 22 3 13.6 -0.2 .
1 145 ILE 6 14 28 5 17.9 0.2 .
1 146 GLN 7 6 16 3 18.8 0.3 .
1 147 GLU 5 5 13 3 23.1 0.7 .
1 148 ASN 6 4 13 2 15.4 -0.0 .
1 149 GLY 3 4 16 3 18.8 0.3 .
1 150 GLY 3 3 15 2 13.3 -0.2 .
1 151 TRP 10 11 16 4 25.0 0.9 .
1 152 ASP 4 5 17 2 11.8 -0.3 .
1 153 THR 4 5 20 2 10.0 -0.5 .
1 154 PHE 7 5 32 2 6.3 -0.9 .
1 155 VAL 5 14 28 4 14.3 -0.1 .
1 156 GLU 5 3 21 2 9.5 -0.6 .
1 157 LEU 7 13 28 4 14.3 -0.1 .
1 158 TYR 6 2 19 2 10.5 -0.5 .
1 159 GLY 3 4 11 4 36.4 2.0 >sigma
1 160 ASN 6 3 7 2 28.6 1.2 >sigma
1 161 ASN 6 3 9 3 33.3 1.7 >sigma
1 162 ALA 3 2 7 2 28.6 1.2 >sigma
1 163 ALA 3 2 9 2 22.2 0.6 .
1 164 ALA 3 2 7 2 28.6 1.2 >sigma
1 165 GLU 5 3 8 3 37.5 2.1 >sigma
1 166 SER 4 2 7 2 28.6 1.2 >sigma
1 167 ARG 7 4 9 4 44.4 2.8 >sigma
1 168 LYS 7 2 8 2 25.0 0.9 .
1 169 GLY 3 4 9 4 44.4 2.8 >sigma
1 170 GLN 7 2 7 2 28.6 1.2 >sigma
1 171 GLU 5 5 11 5 45.5 2.9 >sigma
1 172 ARG 7 3 9 3 33.3 1.7 >sigma
1 173 LEU 7 4 9 3 33.3 1.7 >sigma
1 174 GLU 5 4 6 3 50.0 3.3 >sigma
2 1 GLU 5 0 3 0 0.0 -1.5 >sigma
2 2 GLU 5 2 24 0 0.0 -1.5 >sigma
2 3 GLN 7 1 8 0 0.0 -1.5 >sigma
2 4 TRP 10 13 44 5 11.4 -0.4 .
2 5 ALA 3 5 30 0 0.0 -1.5 >sigma
2 6 ARG 7 0 12 0 0.0 -1.5 >sigma
2 7 GLU 5 4 26 1 3.8 -1.1 >sigma
2 8 ILE 6 12 52 3 5.8 -0.9 .
2 9 GLY 3 6 29 1 3.4 -1.1 >sigma
2 10 ALA 3 2 20 1 5.0 -1.0 .
2 11 GLN 7 1 24 1 4.2 -1.1 >sigma
2 12 LEU 7 5 46 1 2.2 -1.3 >sigma
2 13 ARG 7 11 49 1 2.0 -1.3 >sigma
2 14 ARG 7 0 25 0 0.0 -1.5 >sigma
2 15 MET 6 3 28 0 0.0 -1.5 >sigma
2 16 ALA 3 7 30 1 3.3 -1.1 >sigma
2 17 ASP 4 8 15 1 6.7 -0.8 .
2 18 ASP 4 1 12 1 8.3 -0.7 .
2 19 LEU 7 3 38 0 0.0 -1.5 >sigma
2 20 ASN 6 2 12 1 8.3 -0.7 .
2 21 ALA 3 4 15 1 6.7 -0.8 .
2 22 GLN 7 7 12 1 8.3 -0.7 .
2 23 TYR 6 11 23 3 13.0 -0.2 .
2 24 GLU 5 7 9 3 33.3 1.7 >sigma
2 25 ARG 7 4 6 2 33.3 1.7 >sigma
stop_
save_