Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386709 | 1ls4 RC | 4814 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ls4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 180
_NOE_completeness_stats.Total_atom_count 2443
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 869
_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 34.3
_NOE_completeness_stats.Constraint_unexpanded_count 2739
_NOE_completeness_stats.Constraint_count 2784
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2217
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 48
_NOE_completeness_stats.Constraint_intraresidue_count 528
_NOE_completeness_stats.Constraint_surplus_count 31
_NOE_completeness_stats.Constraint_observed_count 2177
_NOE_completeness_stats.Constraint_expected_count 2198
_NOE_completeness_stats.Constraint_matched_count 754
_NOE_completeness_stats.Constraint_unmatched_count 1423
_NOE_completeness_stats.Constraint_exp_nonobs_count 1444
_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 761 832 518 62.3 0.9 .
medium-range 1184 729 216 29.6 -0.1 .
long-range 232 637 20 3.1 -0.9 .
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 28 5 0 0 0 0 0 3 2 0 . 0 17.9 17.9
shell 2.00 2.50 124 38 0 0 1 8 12 10 5 1 . 1 30.6 28.3
shell 2.50 3.00 438 242 0 7 9 71 80 39 19 9 . 8 55.3 48.3
shell 3.00 3.50 566 145 0 0 0 6 20 24 19 56 . 20 25.6 37.2
shell 3.50 4.00 1042 324 0 0 0 44 53 52 41 77 . 57 31.1 34.3
shell 4.00 4.50 1589 376 0 0 0 0 21 54 81 123 . 97 23.7 29.8
shell 4.50 5.00 2158 387 0 0 0 0 0 15 53 123 . 196 17.9 25.5
shell 5.00 5.50 2709 312 0 0 0 1 0 0 12 116 . 183 11.5 21.1
shell 5.50 6.00 3163 224 0 0 0 1 0 0 0 55 . 168 7.1 17.4
shell 6.00 6.50 3432 78 0 0 0 0 0 0 0 1 . 77 2.3 14.0
shell 6.50 7.00 3616 38 0 0 0 0 0 0 0 0 . 38 1.1 11.5
shell 7.00 7.50 3916 7 0 0 0 0 0 0 0 0 . 7 0.2 9.6
shell 7.50 8.00 4337 1 0 0 0 0 0 0 0 0 . 1 0.0 8.0
shell 8.00 8.50 4737 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.50 9.00 4997 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
sums . . 36852 2177 0 7 10 131 186 197 232 561 . 853 . .
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 17 ARG 7 3 9 1 11.1 -1.8 >sigma
1 18 PRO 5 4 10 1 10.0 -1.9 >sigma
1 19 ASP 4 4 9 2 22.2 -1.1 >sigma
1 20 ALA 3 7 14 3 21.4 -1.2 >sigma
1 21 ALA 3 7 7 3 42.9 0.2 .
1 22 GLY 3 4 8 3 37.5 -0.1 .
1 23 HIS 6 4 7 2 28.6 -0.7 .
1 24 VAL 5 7 18 4 22.2 -1.1 >sigma
1 25 ASN 6 13 17 6 35.3 -0.3 .
1 26 ILE 6 26 54 11 20.4 -1.2 >sigma
1 27 ALA 3 20 30 8 26.7 -0.8 .
1 28 GLU 5 19 17 6 35.3 -0.3 .
1 29 ALA 3 25 16 7 43.8 0.3 .
1 30 VAL 5 27 38 12 31.6 -0.5 .
1 31 GLN 7 21 18 10 55.6 1.0 >sigma
1 32 GLN 7 20 15 8 53.3 0.9 .
1 33 LEU 7 34 46 8 17.4 -1.4 >sigma
1 34 ASN 6 22 19 7 36.8 -0.2 .
1 35 HIS 6 19 13 6 46.2 0.4 .
1 36 THR 4 35 35 13 37.1 -0.2 .
1 37 ILE 6 40 46 14 30.4 -0.6 .
1 38 VAL 5 23 19 9 47.4 0.5 .
1 39 ASN 6 25 16 8 50.0 0.7 .
1 40 ALA 3 31 36 9 25.0 -0.9 .
1 41 ALA 3 28 31 10 32.3 -0.5 .
1 42 HIS 6 18 13 8 61.5 1.4 >sigma
1 43 GLU 5 26 27 8 29.6 -0.6 .
1 44 LEU 7 33 58 10 17.2 -1.4 >sigma
1 45 HIS 6 17 19 8 42.1 0.2 .
1 46 GLU 5 22 12 7 58.3 1.2 >sigma
1 47 THR 4 23 32 9 28.1 -0.7 .
1 48 LEU 7 23 35 9 25.7 -0.9 .
1 49 GLY 3 13 15 9 60.0 1.3 >sigma
1 50 LEU 7 19 37 4 10.8 -1.8 >sigma
1 51 PRO 5 6 36 5 13.9 -1.6 >sigma
1 52 THR 4 14 12 5 41.7 0.1 .
1 53 PRO 5 9 8 2 25.0 -0.9 .
1 54 ASP 4 17 12 7 58.3 1.2 >sigma
1 55 GLU 5 20 16 8 50.0 0.7 .
1 56 ALA 3 22 35 9 25.7 -0.9 .
1 57 LEU 7 34 24 11 45.8 0.4 .
1 58 ASN 6 23 18 11 61.1 1.4 >sigma
1 59 LEU 7 37 34 9 26.5 -0.8 .
1 60 LEU 7 23 47 7 14.9 -1.6 >sigma
1 61 THR 4 24 24 7 29.2 -0.7 .
1 62 GLU 5 23 18 9 50.0 0.7 .
1 63 GLN 7 29 34 11 32.4 -0.5 .
1 64 ALA 3 24 26 9 34.6 -0.3 .
1 65 ASN 6 24 26 10 38.5 -0.1 .
1 66 ALA 3 22 12 8 66.7 1.7 >sigma
1 67 PHE 7 28 51 11 21.6 -1.1 >sigma
1 68 LYS 7 43 49 14 28.6 -0.7 .
1 69 THR 4 25 18 11 61.1 1.4 >sigma
1 70 LYS 7 38 29 8 27.6 -0.8 .
1 71 ILE 6 42 55 9 16.4 -1.5 >sigma
1 72 ALA 3 30 24 10 41.7 0.1 .
1 73 GLU 5 32 19 10 52.6 0.8 .
1 74 VAL 5 30 56 11 19.6 -1.3 >sigma
1 75 THR 4 34 37 14 37.8 -0.1 .
1 76 THR 4 27 26 11 42.3 0.2 .
1 77 SER 4 25 23 8 34.8 -0.3 .
1 78 LEU 7 49 57 12 21.1 -1.2 >sigma
1 79 LYS 7 39 44 11 25.0 -0.9 .
1 80 GLN 7 26 26 11 42.3 0.2 .
1 81 GLU 5 31 21 11 52.4 0.8 .
1 82 ALA 3 28 29 11 37.9 -0.1 .
1 83 GLU 5 26 14 8 57.1 1.1 >sigma
1 84 LYS 7 24 12 9 75.0 2.3 >sigma
1 85 HIS 6 20 13 8 61.5 1.4 >sigma
1 86 GLN 7 17 26 9 34.6 -0.3 .
1 87 GLY 3 11 20 10 50.0 0.7 .
1 88 SER 4 11 12 6 50.0 0.7 .
1 89 VAL 5 19 18 8 44.4 0.3 .
1 90 ALA 3 30 36 17 47.2 0.5 .
1 91 GLU 5 31 16 10 62.5 1.5 >sigma
1 92 GLN 7 23 23 9 39.1 -0.0 .
1 93 LEU 7 35 47 13 27.7 -0.8 .
1 94 ASN 6 31 35 14 40.0 0.0 .
1 95 ALA 3 32 20 10 50.0 0.7 .
1 96 PHE 7 29 28 9 32.1 -0.5 .
1 97 ALA 3 33 38 12 31.6 -0.5 .
1 98 ARG 7 31 25 11 44.0 0.3 .
1 99 ASN 6 35 24 11 45.8 0.4 .
1 100 LEU 7 33 49 7 14.3 -1.6 >sigma
1 101 ASN 6 32 24 8 33.3 -0.4 .
1 102 ASN 6 30 16 8 50.0 0.7 .
1 103 SER 4 27 18 9 50.0 0.7 .
1 104 ILE 6 42 56 13 23.2 -1.0 >sigma
1 105 HIS 6 24 19 10 52.6 0.8 .
1 106 ASP 4 17 11 7 63.6 1.5 >sigma
1 107 ALA 3 33 25 11 44.0 0.3 .
1 108 ALA 3 23 29 11 37.9 -0.1 .
1 109 THR 4 20 15 9 60.0 1.3 >sigma
1 110 SER 4 22 12 8 66.7 1.7 >sigma
1 111 LEU 7 19 9 6 66.7 1.7 >sigma
1 112 ASN 6 28 16 11 68.8 1.9 >sigma
1 113 LEU 7 23 14 4 28.6 -0.7 .
1 114 GLN 7 32 12 8 66.7 1.7 >sigma
1 115 ASP 4 35 24 12 50.0 0.7 .
1 116 GLN 7 42 23 11 47.8 0.5 .
1 117 LEU 7 41 41 12 29.3 -0.7 .
1 118 ASN 6 33 17 10 58.8 1.2 >sigma
1 119 SER 4 35 20 10 50.0 0.7 .
1 120 LEU 7 43 49 11 22.4 -1.1 >sigma
1 121 GLN 7 30 24 11 45.8 0.4 .
1 122 SER 4 26 17 10 58.8 1.2 >sigma
1 123 ALA 3 31 25 10 40.0 0.0 .
1 124 LEU 7 38 49 10 20.4 -1.2 >sigma
1 125 THR 4 26 22 12 54.5 1.0 .
1 126 ASN 6 26 27 10 37.0 -0.2 .
1 127 VAL 5 27 37 9 24.3 -1.0 .
1 128 GLY 3 18 15 9 60.0 1.3 >sigma
1 129 HIS 6 21 19 8 42.1 0.2 .
1 130 GLN 7 26 40 9 22.5 -1.1 >sigma
1 131 TRP 10 20 53 7 13.2 -1.7 >sigma
1 132 GLN 7 29 26 8 30.8 -0.6 .
1 133 ASP 4 24 19 10 52.6 0.8 .
1 134 ILE 6 39 53 10 18.9 -1.3 >sigma
1 135 ALA 3 27 35 11 31.4 -0.5 .
1 136 THR 4 28 20 8 40.0 0.0 .
1 137 LYS 7 35 36 12 33.3 -0.4 .
1 138 THR 4 29 36 12 33.3 -0.4 .
1 139 GLN 7 23 18 9 50.0 0.7 .
1 140 ALA 3 20 11 7 63.6 1.5 >sigma
1 141 SER 4 18 25 10 40.0 0.0 .
1 142 ALA 3 12 17 6 35.3 -0.3 .
1 143 GLN 7 14 17 9 52.9 0.9 .
1 144 GLU 5 22 24 11 45.8 0.4 .
1 145 ALA 3 24 35 10 28.6 -0.7 .
1 146 TRP 10 28 48 10 20.8 -1.2 >sigma
1 147 ALA 3 23 21 5 23.8 -1.0 >sigma
1 148 PRO 5 14 22 7 31.8 -0.5 .
1 149 VAL 5 32 55 12 21.8 -1.1 >sigma
1 150 GLN 7 31 34 12 35.3 -0.3 .
1 151 SER 4 20 16 8 50.0 0.7 .
1 152 ALA 3 31 29 8 27.6 -0.8 .
1 153 LEU 7 46 56 11 19.6 -1.3 >sigma
1 154 GLN 7 40 21 10 47.6 0.5 .
1 155 GLU 5 35 21 11 52.4 0.8 .
1 156 ALA 3 38 38 13 34.2 -0.3 .
1 157 ALA 3 34 32 14 43.8 0.3 .
1 158 GLU 5 34 24 15 62.5 1.5 >sigma
1 159 LYS 7 35 36 13 36.1 -0.2 .
1 160 THR 4 37 43 16 37.2 -0.2 .
1 161 LYS 7 50 50 15 30.0 -0.6 .
1 162 GLU 5 37 20 12 60.0 1.3 >sigma
1 163 ALA 3 40 28 9 32.1 -0.5 .
1 164 ALA 3 36 35 9 25.7 -0.9 .
1 165 ALA 3 29 23 10 43.5 0.2 .
1 166 ASN 6 28 14 8 57.1 1.1 >sigma
1 167 LEU 7 51 50 11 22.0 -1.1 >sigma
1 168 GLN 7 39 39 12 30.8 -0.6 .
1 169 ASN 6 26 17 9 52.9 0.9 .
1 170 SER 4 32 20 9 45.0 0.3 .
1 171 ILE 6 54 75 14 18.7 -1.3 >sigma
1 172 GLN 7 38 26 12 46.2 0.4 .
1 173 SER 4 30 18 10 55.6 1.0 >sigma
1 174 ALA 3 35 25 9 36.0 -0.2 .
1 175 VAL 5 32 27 10 37.0 -0.2 .
1 176 GLN 7 30 25 11 44.0 0.3 .
1 177 LYS 7 21 20 6 30.0 -0.6 .
1 178 PRO 5 6 27 4 14.8 -1.6 >sigma
1 179 ALA 3 12 10 8 80.0 2.6 >sigma
1 180 ASN 6 5 3 3 100.0 3.9 >sigma
stop_
save_