Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428305 | 2i3b RC | 7119 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2i3b
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 189
_NOE_completeness_stats.Total_atom_count 2954
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1038
_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 49.5
_NOE_completeness_stats.Constraint_unexpanded_count 2558
_NOE_completeness_stats.Constraint_count 2558
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2514
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 556
_NOE_completeness_stats.Constraint_surplus_count 42
_NOE_completeness_stats.Constraint_observed_count 1960
_NOE_completeness_stats.Constraint_expected_count 2475
_NOE_completeness_stats.Constraint_matched_count 1225
_NOE_completeness_stats.Constraint_unmatched_count 735
_NOE_completeness_stats.Constraint_exp_nonobs_count 1250
_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 722 811 453 55.9 0.6 .
medium-range 502 507 279 55.0 0.5 .
long-range 736 1157 493 42.6 -1.0 >sigma
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 1 1 1 1 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 213 164 0 17 79 41 18 7 1 1 . 0 77.0 77.4
shell 2.50 3.00 455 279 0 10 47 114 66 36 5 1 . 0 61.3 66.5
shell 3.00 3.50 653 338 0 1 20 87 125 70 32 3 . 0 51.8 59.2
shell 3.50 4.00 1150 440 0 0 6 54 160 154 60 6 . 0 38.3 49.5
shell 4.00 4.50 1695 388 0 0 0 4 87 169 113 15 . 0 22.9 38.7
shell 4.50 5.00 2403 258 0 0 0 0 18 125 100 15 . 0 10.7 28.5
shell 5.00 5.50 2968 81 0 0 0 0 1 20 42 18 . 0 2.7 20.5
shell 5.50 6.00 3587 8 0 0 0 0 0 2 6 0 . 0 0.2 14.9
shell 6.00 6.50 3940 0 0 0 0 0 0 0 0 0 . 0 0.0 11.5
shell 6.50 7.00 4253 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 7.00 7.50 4635 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 7.50 8.00 5250 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.00 8.50 5752 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 8.50 9.00 5978 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
sums . . 42936 1960 0 29 153 301 476 583 359 59 . 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 1 ALA 3 0 4 0 0.0 -2.5 >sigma
1 2 ARG 7 10 14 6 42.9 -0.3 .
1 3 HIS 6 27 32 18 56.3 0.4 .
1 4 VAL 5 39 54 26 48.1 -0.0 .
1 5 PHE 7 62 65 45 69.2 1.0 >sigma
1 6 LEU 7 37 52 27 51.9 0.2 .
1 7 THR 4 37 33 25 75.8 1.4 >sigma
1 8 GLY 3 8 22 7 31.8 -0.8 .
1 9 PRO 5 0 10 0 0.0 -2.5 >sigma
1 10 PRO 5 3 8 1 12.5 -1.8 >sigma
1 11 GLY 3 6 7 2 28.6 -1.0 >sigma
1 12 VAL 5 10 10 6 60.0 0.6 .
1 13 GLY 3 7 11 4 36.4 -0.6 .
1 14 LYS 7 15 27 10 37.0 -0.6 .
1 15 THR 4 24 25 15 60.0 0.6 .
1 16 THR 4 23 24 15 62.5 0.7 .
1 17 LEU 7 35 48 25 52.1 0.2 .
1 18 ILE 6 43 47 22 46.8 -0.1 .
1 19 HIS 6 21 19 13 68.4 1.0 >sigma
1 20 LYS 7 19 31 10 32.3 -0.8 .
1 21 ALA 3 34 30 19 63.3 0.7 .
1 22 SER 4 18 27 11 40.7 -0.4 .
1 23 GLU 5 19 23 12 52.2 0.2 .
1 24 VAL 5 33 32 16 50.0 0.1 .
1 25 LEU 7 47 58 26 44.8 -0.2 .
1 26 LYS 7 34 38 18 47.4 -0.1 .
1 27 SER 4 17 13 9 69.2 1.0 >sigma
1 28 SER 4 19 19 12 63.2 0.7 .
1 29 GLY 3 10 8 5 62.5 0.7 .
1 30 VAL 5 23 37 12 32.4 -0.8 .
1 31 PRO 5 5 8 3 37.5 -0.6 .
1 32 VAL 5 22 48 13 27.1 -1.1 >sigma
1 33 ASP 4 23 16 11 68.8 1.0 >sigma
1 34 GLY 3 28 25 19 76.0 1.4 >sigma
1 35 PHE 7 54 60 38 63.3 0.7 .
1 36 TYR 6 41 42 27 64.3 0.8 .
1 37 THR 4 17 29 12 41.4 -0.4 .
1 38 GLU 5 22 22 19 86.4 1.9 >sigma
1 39 GLU 5 17 19 12 63.2 0.7 .
1 40 VAL 5 22 27 16 59.3 0.5 .
1 41 ARG 7 17 22 11 50.0 0.1 .
1 42 GLN 7 18 22 13 59.1 0.5 .
1 43 GLY 3 2 10 0 0.0 -2.5 >sigma
1 44 GLY 3 1 10 0 0.0 -2.5 >sigma
1 45 ARG 7 14 19 7 36.8 -0.6 .
1 46 ARG 7 11 10 6 60.0 0.6 .
1 47 ILE 6 34 35 21 60.0 0.6 .
1 48 GLY 3 22 19 11 57.9 0.5 .
1 49 PHE 7 22 31 16 51.6 0.2 .
1 50 ASP 4 19 20 14 70.0 1.1 >sigma
1 51 VAL 5 36 47 22 46.8 -0.1 .
1 52 VAL 5 35 32 22 68.8 1.0 >sigma
1 53 THR 4 52 41 26 63.4 0.8 .
1 54 LEU 7 37 50 24 48.0 -0.0 .
1 55 SER 4 11 13 7 53.8 0.3 .
1 56 GLY 3 12 9 5 55.6 0.4 .
1 57 THR 4 17 18 10 55.6 0.4 .
1 58 ARG 7 21 23 17 73.9 1.3 >sigma
1 59 GLY 3 18 21 14 66.7 0.9 .
1 60 PRO 5 17 19 9 47.4 -0.1 .
1 61 LEU 7 33 47 19 40.4 -0.4 .
1 62 SER 4 27 25 13 52.0 0.2 .
1 63 ARG 7 11 15 8 53.3 0.2 .
1 64 VAL 5 23 26 12 46.2 -0.1 .
1 65 GLY 3 12 11 6 54.5 0.3 .
1 66 LEU 7 9 9 6 66.7 0.9 .
1 67 GLU 5 13 10 8 80.0 1.6 >sigma
1 68 PRO 5 10 21 8 38.1 -0.5 .
1 69 PRO 5 11 18 11 61.1 0.6 .
1 70 PRO 5 4 7 3 42.9 -0.3 .
1 71 GLY 3 1 5 1 20.0 -1.4 >sigma
1 72 LYS 7 15 22 10 45.5 -0.2 .
1 73 ARG 7 12 16 7 43.8 -0.2 .
1 74 GLU 5 10 17 7 41.2 -0.4 .
1 75 CYS 4 11 16 7 43.8 -0.2 .
1 76 ARG 7 19 27 13 48.1 -0.0 .
1 77 VAL 5 18 34 11 32.4 -0.8 .
1 78 GLY 3 0 10 0 0.0 -2.5 >sigma
1 79 GLN 7 11 14 6 42.9 -0.3 .
1 80 TYR 6 41 43 25 58.1 0.5 .
1 81 VAL 5 27 19 12 63.2 0.7 .
1 82 VAL 5 25 42 16 38.1 -0.5 .
1 83 ASP 4 26 15 12 80.0 1.6 >sigma
1 84 LEU 7 37 29 17 58.6 0.5 .
1 85 THR 4 22 18 11 61.1 0.6 .
1 86 SER 4 22 26 14 53.8 0.3 .
1 87 PHE 7 40 51 23 45.1 -0.2 .
1 88 GLU 5 20 24 11 45.8 -0.1 .
1 89 GLN 7 29 26 16 61.5 0.7 .
1 90 LEU 7 47 49 31 63.3 0.7 .
1 91 ALA 3 32 38 24 63.2 0.7 .
1 92 LEU 7 26 39 18 46.2 -0.1 .
1 93 PRO 5 12 16 9 56.3 0.4 .
1 94 VAL 5 32 41 21 51.2 0.1 .
1 95 LEU 7 29 41 17 41.5 -0.4 .
1 96 ARG 7 12 10 4 40.0 -0.4 .
1 97 ASN 6 15 9 7 77.8 1.5 >sigma
1 98 ALA 3 12 5 5 100.0 2.6 >sigma
1 99 ASP 4 6 6 3 50.0 0.1 .
1 100 CYS 4 2 7 1 14.3 -1.7 >sigma
1 101 SER 4 0 7 0 0.0 -2.5 >sigma
1 102 SER 4 2 8 2 25.0 -1.2 >sigma
1 103 GLY 3 3 7 2 28.6 -1.0 >sigma
1 104 PRO 5 6 6 2 33.3 -0.8 .
1 105 GLY 3 10 7 5 71.4 1.2 >sigma
1 106 GLN 7 26 22 17 77.3 1.5 >sigma
1 107 ARG 7 22 23 12 52.2 0.2 .
1 108 VAL 5 15 52 12 23.1 -1.3 >sigma
1 109 CYS 4 33 26 21 80.8 1.6 >sigma
1 110 VAL 5 26 44 17 38.6 -0.5 .
1 111 ILE 6 38 52 28 53.8 0.3 .
1 112 ASP 4 19 19 12 63.2 0.7 .
1 113 GLU 5 0 14 0 0.0 -2.5 >sigma
1 114 ILE 6 23 53 19 35.8 -0.6 .
1 115 GLY 3 5 16 4 25.0 -1.2 >sigma
1 116 LYS 7 0 12 0 0.0 -2.5 >sigma
1 117 MET 6 3 31 2 6.5 -2.1 >sigma
1 118 GLU 5 2 23 0 0.0 -2.5 >sigma
1 119 LEU 7 11 17 4 23.5 -1.3 >sigma
1 120 PHE 7 21 37 13 35.1 -0.7 .
1 121 SER 4 20 24 9 37.5 -0.6 .
1 122 GLN 7 18 17 8 47.1 -0.1 .
1 123 LEU 7 25 28 14 50.0 0.1 .
1 124 PHE 7 21 58 13 22.4 -1.3 >sigma
1 125 ILE 6 33 47 19 40.4 -0.4 .
1 126 GLN 7 27 25 19 76.0 1.4 >sigma
1 127 ALA 3 34 28 20 71.4 1.2 >sigma
1 128 VAL 5 37 49 24 49.0 0.0 .
1 129 ARG 7 13 25 11 44.0 -0.2 .
1 130 GLN 7 10 16 7 43.8 -0.2 .
1 131 THR 4 29 28 21 75.0 1.3 >sigma
1 132 LEU 7 29 51 21 41.2 -0.4 .
1 133 SER 4 11 13 7 53.8 0.3 .
1 134 THR 4 25 21 17 81.0 1.6 >sigma
1 135 PRO 5 7 8 4 50.0 0.1 .
1 136 GLY 3 8 16 7 43.8 -0.2 .
1 137 THR 4 33 34 21 61.8 0.7 .
1 138 ILE 6 29 47 22 46.8 -0.1 .
1 139 ILE 6 45 59 30 50.8 0.1 .
1 140 LEU 7 33 50 17 34.0 -0.7 .
1 141 GLY 3 26 21 18 85.7 1.9 >sigma
1 142 THR 4 30 29 16 55.2 0.3 .
1 143 ILE 6 48 53 32 60.4 0.6 .
1 144 PRO 5 15 21 13 61.9 0.7 .
1 145 VAL 5 17 21 12 57.1 0.4 .
1 146 PRO 5 8 10 6 60.0 0.6 .
1 147 LYS 7 4 9 2 22.2 -1.3 >sigma
1 148 GLY 3 3 10 2 20.0 -1.4 >sigma
1 149 LYS 7 8 12 7 58.3 0.5 .
1 150 PRO 5 12 15 11 73.3 1.3 >sigma
1 151 LEU 7 18 34 13 38.2 -0.5 .
1 152 ALA 3 8 15 3 20.0 -1.4 >sigma
1 153 LEU 7 16 60 11 18.3 -1.5 >sigma
1 154 VAL 5 32 53 24 45.3 -0.2 .
1 155 GLU 5 24 25 17 68.0 1.0 .
1 156 GLU 5 15 30 9 30.0 -0.9 .
1 157 ILE 6 52 62 35 56.5 0.4 .
1 158 ARG 7 26 23 14 60.9 0.6 .
1 159 ASN 6 22 19 13 68.4 1.0 >sigma
1 160 ARG 7 25 33 16 48.5 -0.0 .
1 161 LYS 7 8 15 5 33.3 -0.8 .
1 162 ASP 4 11 16 8 50.0 0.1 .
1 163 VAL 5 31 41 20 48.8 0.0 .
1 164 LYS 7 24 33 18 54.5 0.3 .
1 165 VAL 5 23 23 16 69.6 1.1 >sigma
1 166 PHE 7 60 55 41 74.5 1.3 >sigma
1 167 ASN 6 17 15 6 40.0 -0.4 .
1 168 VAL 5 31 36 12 33.3 -0.8 .
1 169 THR 4 33 23 20 87.0 1.9 >sigma
1 170 LYS 7 12 13 7 53.8 0.3 .
1 171 GLU 5 13 15 8 53.3 0.2 .
1 172 ASN 6 20 24 15 62.5 0.7 .
1 173 ARG 7 18 25 10 40.0 -0.4 .
1 174 ASN 6 8 13 6 46.2 -0.1 .
1 175 HIS 6 14 16 9 56.3 0.4 .
1 176 LEU 7 45 59 28 47.5 -0.1 .
1 177 LEU 7 37 52 19 36.5 -0.6 .
1 178 PRO 5 7 22 6 27.3 -1.1 >sigma
1 179 ASP 4 25 21 12 57.1 0.4 .
1 180 ILE 6 63 68 36 52.9 0.2 .
1 181 VAL 5 37 42 24 57.1 0.4 .
1 182 THR 4 22 19 15 78.9 1.5 >sigma
1 183 CYS 4 27 24 17 70.8 1.1 >sigma
1 184 VAL 5 27 42 18 42.9 -0.3 .
1 185 GLN 7 13 19 8 42.1 -0.3 .
1 186 SER 4 8 14 3 21.4 -1.4 >sigma
1 187 SER 4 0 10 0 0.0 -2.5 >sigma
1 188 ARG 7 5 10 5 50.0 0.1 .
1 189 LYS 7 9 11 6 54.5 0.3 .
stop_
save_