Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520377 | 2ldy RC | 17686 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ldy
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 2966
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1051
_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 21.4
_NOE_completeness_stats.Constraint_unexpanded_count 900
_NOE_completeness_stats.Constraint_count 900
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2455
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 95
_NOE_completeness_stats.Constraint_intraresidue_count 133
_NOE_completeness_stats.Constraint_surplus_count 17
_NOE_completeness_stats.Constraint_observed_count 655
_NOE_completeness_stats.Constraint_expected_count 2445
_NOE_completeness_stats.Constraint_matched_count 523
_NOE_completeness_stats.Constraint_unmatched_count 132
_NOE_completeness_stats.Constraint_exp_nonobs_count 1922
_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 264 807 213 26.4 1.0 >sigma
medium-range 151 570 110 19.3 -0.5 .
long-range 240 1068 200 18.7 -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 35 15 0 1 2 2 9 0 1 0 . 0 42.9 42.9
shell 2.00 2.50 249 96 1 55 4 10 19 5 1 1 . 0 38.6 39.1
shell 2.50 3.00 451 135 0 61 9 15 38 7 1 1 . 3 29.9 33.5
shell 3.00 3.50 619 100 0 0 4 27 30 19 2 1 . 17 16.2 25.6
shell 3.50 4.00 1091 177 0 0 0 36 39 26 5 5 . 66 16.2 21.4
shell 4.00 4.50 1685 99 0 0 0 0 8 42 10 1 . 38 5.9 15.1
shell 4.50 5.00 2230 27 0 0 0 0 0 4 4 5 . 14 1.2 10.2
shell 5.00 5.50 2835 5 0 0 0 0 0 1 1 1 . 2 0.2 7.1
shell 5.50 6.00 3351 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 6.00 6.50 3707 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 6.50 7.00 4160 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 7.00 7.50 4396 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
shell 7.50 8.00 4722 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
shell 8.00 8.50 5152 1 0 0 0 0 0 0 0 0 . 1 0.0 1.9
shell 8.50 9.00 5379 0 0 0 0 0 0 0 0 0 . 0 0.0 1.6
sums . . 40062 655 1 117 19 90 143 104 25 15 . 141 . .
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 7 0 0.0 -1.6 >sigma
1 2 GLY 3 0 19 0 0.0 -1.6 >sigma
1 3 ASN 6 4 17 3 17.6 -0.3 .
1 4 LEU 7 9 69 7 10.1 -0.9 .
1 5 ARG 7 8 38 4 10.5 -0.8 .
1 6 LEU 7 9 64 7 10.9 -0.8 .
1 7 ILE 6 11 39 7 17.9 -0.3 .
1 8 GLY 3 9 14 7 50.0 2.1 >sigma
1 9 VAL 5 8 36 7 19.4 -0.2 .
1 10 PRO 5 4 9 2 22.2 0.0 .
1 11 GLU 5 5 14 3 21.4 -0.0 .
1 12 SER 4 6 13 3 23.1 0.1 .
1 13 ASP 4 2 9 1 11.1 -0.8 .
1 14 VAL 5 5 19 4 21.1 -0.1 .
1 15 GLU 5 3 18 2 11.1 -0.8 .
1 16 ASN 6 4 24 3 12.5 -0.7 .
1 17 GLY 3 2 12 2 16.7 -0.4 .
1 18 THR 4 4 19 3 15.8 -0.4 .
1 19 LYS 7 5 35 5 14.3 -0.6 .
1 20 LEU 7 7 49 7 14.3 -0.6 .
1 21 GLU 5 8 31 7 22.6 0.1 .
1 22 ASN 6 9 17 7 41.2 1.4 >sigma
1 23 THR 4 5 27 5 18.5 -0.2 .
1 24 LEU 7 10 67 9 13.4 -0.6 .
1 25 GLN 7 9 23 6 26.1 0.3 .
1 26 ASP 4 8 19 6 31.6 0.7 .
1 27 ILE 6 12 66 11 16.7 -0.4 .
1 28 ILE 6 16 60 13 21.7 -0.0 .
1 29 GLN 7 10 25 7 28.0 0.5 .
1 30 GLU 5 7 17 5 29.4 0.6 .
1 31 ASN 6 12 38 9 23.7 0.1 .
1 32 PHE 7 22 62 20 32.3 0.8 .
1 33 PRO 5 2 12 2 16.7 -0.4 .
1 34 ASN 6 2 12 2 16.7 -0.4 .
1 35 LEU 7 9 48 6 12.5 -0.7 .
1 36 ALA 3 10 23 9 39.1 1.3 >sigma
1 37 ARG 7 4 13 4 30.8 0.7 .
1 38 GLN 7 2 20 2 10.0 -0.9 .
1 39 ALA 3 1 13 1 7.7 -1.0 >sigma
1 40 ASN 6 1 10 1 10.0 -0.9 .
1 41 VAL 5 9 31 8 25.8 0.3 .
1 42 GLN 7 6 15 4 26.7 0.4 .
1 43 ILE 6 12 43 8 18.6 -0.2 .
1 44 GLN 7 7 15 5 33.3 0.9 .
1 45 GLU 5 7 16 6 37.5 1.2 >sigma
1 46 ILE 6 11 57 9 15.8 -0.4 .
1 47 GLN 7 7 12 5 41.7 1.5 >sigma
1 48 ARG 7 6 57 4 7.0 -1.1 >sigma
1 49 THR 4 8 23 5 21.7 -0.0 .
1 50 PRO 5 1 27 0 0.0 -1.6 >sigma
1 51 GLN 7 1 13 1 7.7 -1.0 >sigma
1 52 ARG 7 1 12 1 8.3 -1.0 .
1 53 TYR 6 0 18 0 0.0 -1.6 >sigma
1 54 SER 4 0 7 0 0.0 -1.6 >sigma
1 55 SER 4 0 7 0 0.0 -1.6 >sigma
1 56 ARG 7 0 7 0 0.0 -1.6 >sigma
1 57 ARG 7 1 14 1 7.1 -1.1 >sigma
1 58 ALA 3 2 10 2 20.0 -0.1 .
1 59 THR 4 4 11 3 27.3 0.4 .
1 60 PRO 5 3 14 2 14.3 -0.6 .
1 61 ARG 7 4 32 3 9.4 -0.9 .
1 62 HIS 6 11 27 6 22.2 0.0 .
1 63 ILE 6 13 59 11 18.6 -0.2 .
1 64 ILE 6 10 34 8 23.5 0.1 .
1 65 VAL 5 18 53 14 26.4 0.3 .
1 66 ARG 7 8 18 6 33.3 0.9 .
1 67 PHE 7 17 60 15 25.0 0.2 .
1 68 THR 4 7 21 4 19.0 -0.2 .
1 69 LYS 7 4 28 4 14.3 -0.6 .
1 70 VAL 5 2 25 2 8.0 -1.0 >sigma
1 71 GLU 5 5 19 5 26.3 0.3 .
1 72 MET 6 7 39 7 17.9 -0.3 .
1 73 LYS 7 8 67 8 11.9 -0.7 .
1 74 GLU 5 6 21 6 28.6 0.5 .
1 75 LYS 7 6 27 6 22.2 0.0 .
1 76 MET 6 10 51 8 15.7 -0.4 .
1 77 LEU 7 9 41 8 19.5 -0.2 .
1 78 ARG 7 7 18 6 33.3 0.9 .
1 79 ALA 3 8 25 7 28.0 0.5 .
1 80 ALA 3 13 29 12 41.4 1.5 >sigma
1 81 ARG 7 6 16 6 37.5 1.2 >sigma
1 82 GLU 5 6 14 5 35.7 1.0 >sigma
1 83 LYS 7 9 29 8 27.6 0.4 .
1 84 GLY 3 6 9 6 66.7 3.3 >sigma
1 85 ARG 7 8 16 7 43.8 1.6 >sigma
1 86 VAL 5 11 41 9 22.0 0.0 .
1 87 THR 4 15 30 10 33.3 0.9 .
1 88 LEU 7 14 53 10 18.9 -0.2 .
1 89 LYS 7 4 9 2 22.2 0.0 .
1 90 GLY 3 8 11 7 63.6 3.1 >sigma
1 91 LYS 7 9 14 6 42.9 1.6 >sigma
1 92 PRO 5 4 16 3 18.8 -0.2 .
1 93 ILE 6 10 59 8 13.6 -0.6 .
1 94 ARG 7 9 23 5 21.7 -0.0 .
1 95 LEU 7 8 51 6 11.8 -0.7 .
1 96 THR 4 5 18 3 16.7 -0.4 .
1 97 VAL 5 5 32 2 6.3 -1.1 >sigma
1 98 ASP 4 0 15 0 0.0 -1.6 >sigma
1 99 LEU 7 0 4 0 0.0 -1.6 >sigma
1 100 SER 4 0 10 0 0.0 -1.6 >sigma
1 101 ALA 3 0 12 0 0.0 -1.6 >sigma
1 102 GLU 5 1 15 1 6.7 -1.1 >sigma
1 103 THR 4 6 29 5 17.2 -0.3 .
1 104 LEU 7 2 26 2 7.7 -1.0 >sigma
1 105 GLN 7 4 18 4 22.2 0.0 .
1 106 ALA 3 7 22 7 31.8 0.7 .
1 107 ARG 7 11 34 10 29.4 0.6 .
1 108 ARG 7 5 14 5 35.7 1.0 >sigma
1 109 GLU 5 6 22 6 27.3 0.4 .
1 110 TRP 10 22 67 19 28.4 0.5 .
1 111 GLY 3 6 12 6 50.0 2.1 >sigma
1 112 PRO 5 7 26 6 23.1 0.1 .
1 113 ILE 6 24 78 24 30.8 0.7 .
1 114 PHE 7 11 42 9 21.4 -0.0 .
1 115 ASN 6 7 17 6 35.3 1.0 >sigma
1 116 ILE 6 13 47 11 23.4 0.1 .
1 117 LEU 7 31 73 26 35.6 1.0 >sigma
1 118 LYS 7 6 29 6 20.7 -0.1 .
1 119 GLU 5 7 16 6 37.5 1.2 >sigma
1 120 LYS 7 7 35 5 14.3 -0.6 .
1 121 ASN 6 6 10 5 50.0 2.1 >sigma
1 122 PHE 7 20 56 18 32.1 0.8 .
1 123 GLN 7 6 16 5 31.3 0.7 .
1 124 PRO 5 13 47 8 17.0 -0.3 .
1 125 ARG 7 9 16 5 31.3 0.7 .
1 126 ILE 6 14 39 11 28.2 0.5 .
1 127 SER 4 6 13 4 30.8 0.7 .
1 128 TYR 6 6 13 4 30.8 0.7 .
1 129 PRO 5 11 22 10 45.5 1.8 >sigma
1 130 ALA 3 14 22 13 59.1 2.8 >sigma
1 131 LYS 7 10 37 8 21.6 -0.0 .
1 132 LEU 7 14 58 11 19.0 -0.2 .
1 133 SER 4 15 20 8 40.0 1.4 >sigma
1 134 PHE 7 24 60 17 28.3 0.5 .
1 135 ILE 6 13 32 10 31.3 0.7 .
1 136 SER 4 8 22 5 22.7 0.1 .
1 137 GLU 5 2 7 1 14.3 -0.6 .
1 138 GLY 3 5 10 5 50.0 2.1 >sigma
1 139 GLU 5 6 15 5 33.3 0.9 .
1 140 ILE 6 11 27 8 29.6 0.6 .
1 141 LYS 7 8 30 4 13.3 -0.6 .
1 142 TYR 6 8 19 6 31.6 0.7 .
1 143 PHE 7 12 54 6 11.1 -0.8 .
1 144 ILE 6 5 37 4 10.8 -0.8 .
1 145 ASP 4 8 24 5 20.8 -0.1 .
1 146 LYS 7 15 51 12 23.5 0.1 .
1 147 GLN 7 8 17 6 35.3 1.0 >sigma
1 148 MET 6 7 34 6 17.6 -0.3 .
1 149 LEU 7 17 78 16 20.5 -0.1 .
1 150 ARG 7 10 31 8 25.8 0.3 .
1 151 ASP 4 8 13 7 53.8 2.4 >sigma
1 152 PHE 7 14 49 10 20.4 -0.1 .
1 153 VAL 5 11 59 10 16.9 -0.4 .
1 154 THR 4 7 14 5 35.7 1.0 >sigma
1 155 THR 4 4 7 3 42.9 1.6 >sigma
1 156 ARG 7 9 29 7 24.1 0.2 .
1 157 PRO 5 2 13 1 7.7 -1.0 >sigma
1 158 ALA 3 2 14 1 7.1 -1.1 >sigma
1 159 LEU 7 13 63 9 14.3 -0.6 .
1 160 LYS 7 9 33 8 24.2 0.2 .
1 161 GLU 5 8 16 6 37.5 1.2 >sigma
1 162 LEU 7 12 45 10 22.2 0.0 .
1 163 LEU 7 15 64 14 21.9 0.0 .
1 164 LYS 7 9 24 6 25.0 0.2 .
1 165 GLU 5 6 16 4 25.0 0.2 .
1 166 ALA 3 11 34 10 29.4 0.6 .
1 167 LEU 7 15 60 14 23.3 0.1 .
1 168 ASN 6 1 9 1 11.1 -0.8 .
1 169 MET 6 0 18 0 0.0 -1.6 >sigma
1 170 GLU 5 0 10 0 0.0 -1.6 >sigma
1 171 ARG 7 0 10 0 0.0 -1.6 >sigma
1 172 ASN 6 0 8 0 0.0 -1.6 >sigma
1 173 ASN 6 0 7 0 0.0 -1.6 >sigma
1 174 ARG 7 0 9 0 0.0 -1.6 >sigma
1 175 TYR 6 0 10 0 0.0 -1.6 >sigma
1 176 GLN 7 0 5 0 0.0 -1.6 >sigma
stop_
save_