Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552116 | 2lvv RC | 18011 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lvv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 226
_NOE_completeness_stats.Total_atom_count 3391
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1190
_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 39.1
_NOE_completeness_stats.Constraint_unexpanded_count 2073
_NOE_completeness_stats.Constraint_count 2078
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2615
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 161
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 1914
_NOE_completeness_stats.Constraint_expected_count 2613
_NOE_completeness_stats.Constraint_matched_count 1022
_NOE_completeness_stats.Constraint_unmatched_count 892
_NOE_completeness_stats.Constraint_exp_nonobs_count 1591
_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 484 1043 409 39.2 0.1 .
medium-range 536 660 225 34.1 -0.9 .
long-range 894 910 388 42.6 0.8 .
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 12 9 0 0 0 2 0 0 3 0 . 4 75.0 75.0
shell 2.00 2.50 154 108 0 7 3 19 4 10 12 2 . 51 70.1 70.5
shell 2.50 3.00 498 296 0 3 6 80 14 10 45 5 . 133 59.4 62.2
shell 3.00 3.50 764 297 0 0 3 32 17 12 48 9 . 176 38.9 49.7
shell 3.50 4.00 1185 312 0 0 0 16 7 5 103 3 . 178 26.3 39.1
shell 4.00 4.50 1734 321 0 0 1 2 1 3 119 0 . 195 18.5 30.9
shell 4.50 5.00 2638 269 0 0 0 0 0 0 82 0 . 187 10.2 23.1
shell 5.00 5.50 3463 181 0 0 1 0 0 2 26 0 . 152 5.2 17.2
shell 5.50 6.00 4015 58 0 0 0 0 0 0 3 0 . 55 1.4 12.8
shell 6.00 6.50 4190 35 0 0 0 0 0 0 7 0 . 28 0.8 10.1
shell 6.50 7.00 4511 13 0 0 0 0 0 0 4 0 . 9 0.3 8.2
shell 7.00 7.50 4957 7 0 0 0 0 0 0 0 0 . 7 0.1 6.8
shell 7.50 8.00 5479 1 0 0 0 0 0 0 0 0 . 1 0.0 5.7
shell 8.00 8.50 5939 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 6472 1 0 0 0 0 0 0 0 0 . 1 0.0 4.1
sums . . 46011 1908 0 10 14 151 43 42 452 19 . 1,177 . .
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 -2.1 >sigma
1 2 GLY 3 0 7 0 0.0 -2.1 >sigma
1 3 CYS 4 0 7 0 0.0 -2.1 >sigma
1 4 SER 4 0 7 0 0.0 -2.1 >sigma
1 5 GLY 3 0 6 0 0.0 -2.1 >sigma
1 6 SER 4 2 6 2 33.3 -0.2 .
1 7 LYS 7 3 8 3 37.5 -0.0 .
1 8 ASP 4 2 9 2 22.2 -0.9 .
1 9 THR 4 3 8 3 37.5 -0.0 .
1 10 THR 4 3 8 3 37.5 -0.0 .
1 11 ASN 6 1 8 1 12.5 -1.4 >sigma
1 12 SER 4 0 8 0 0.0 -2.1 >sigma
1 13 LYS 7 1 9 1 11.1 -1.5 >sigma
1 14 ASP 4 3 9 3 33.3 -0.2 .
1 15 GLY 3 3 7 3 42.9 0.3 .
1 16 ALA 3 1 7 1 14.3 -1.3 >sigma
1 17 ALA 3 0 8 0 0.0 -2.1 >sigma
1 18 SER 4 0 8 0 0.0 -2.1 >sigma
1 19 LYS 7 1 9 1 11.1 -1.5 >sigma
1 20 GLY 3 1 8 1 12.5 -1.4 >sigma
1 21 GLY 3 0 6 0 0.0 -2.1 >sigma
1 22 LYS 7 0 8 0 0.0 -2.1 >sigma
1 23 ASP 4 0 9 0 0.0 -2.1 >sigma
1 24 GLY 3 4 7 2 28.6 -0.5 .
1 25 LYS 7 8 9 4 44.4 0.4 .
1 26 THR 4 11 13 7 53.8 0.9 .
1 27 THR 4 9 19 5 26.3 -0.6 .
1 28 ALA 3 11 15 8 53.3 0.9 .
1 29 ASP 4 10 14 9 64.3 1.5 >sigma
1 30 ARG 7 10 33 4 12.1 -1.4 >sigma
1 31 LYS 7 11 23 9 39.1 0.1 .
1 32 VAL 5 22 21 13 61.9 1.3 >sigma
1 33 ALA 3 24 27 18 66.7 1.6 >sigma
1 34 TRP 10 63 73 37 50.7 0.7 .
1 35 GLU 5 18 20 11 55.0 1.0 .
1 36 ARG 7 17 18 8 44.4 0.4 .
1 37 ILE 6 44 47 23 48.9 0.6 .
1 38 ARG 7 34 37 21 56.8 1.1 >sigma
1 39 CYS 4 16 13 8 61.5 1.3 >sigma
1 40 ALA 3 16 17 8 47.1 0.5 .
1 41 ILE 6 43 51 23 45.1 0.4 .
1 42 PRO 5 9 29 5 17.2 -1.1 >sigma
1 43 ARG 7 20 18 6 33.3 -0.2 .
1 44 ASP 4 8 10 4 40.0 0.1 .
1 45 LYS 7 8 5 3 60.0 1.2 >sigma
1 46 ASP 4 8 14 3 21.4 -0.9 .
1 47 ALA 3 5 10 4 40.0 0.1 .
1 48 GLU 5 7 14 4 28.6 -0.5 .
1 49 SER 4 6 23 0 0.0 -2.1 >sigma
1 50 LYS 7 10 22 5 22.7 -0.8 .
1 51 SER 4 13 15 7 46.7 0.5 .
1 52 ARG 7 1 24 1 4.2 -1.9 >sigma
1 53 ARG 7 6 42 3 7.1 -1.7 >sigma
1 54 ILE 6 29 32 16 50.0 0.7 .
1 55 GLU 5 7 17 6 35.3 -0.1 .
1 56 LEU 7 19 43 14 32.6 -0.3 .
1 57 PHE 7 32 43 15 34.9 -0.2 .
1 58 LYS 7 9 20 6 30.0 -0.4 .
1 59 GLN 7 17 25 10 40.0 0.1 .
1 60 PHE 7 51 52 23 44.2 0.4 .
1 61 ASP 4 18 18 9 50.0 0.7 .
1 62 THR 4 9 6 5 83.3 2.5 >sigma
1 63 ASN 6 9 9 7 77.8 2.2 >sigma
1 64 GLY 3 8 8 5 62.5 1.4 >sigma
1 65 THR 4 10 11 6 54.5 0.9 .
1 66 GLY 3 14 12 6 50.0 0.7 .
1 67 LYS 7 16 20 6 30.0 -0.4 .
1 68 LEU 7 33 37 13 35.1 -0.1 .
1 69 GLY 3 22 18 10 55.6 1.0 .
1 70 PHE 7 59 50 32 64.0 1.5 >sigma
1 71 ARG 7 15 17 7 41.2 0.2 .
1 72 GLU 5 17 20 4 20.0 -1.0 .
1 73 VAL 5 33 51 22 43.1 0.3 .
1 74 LEU 7 37 38 16 42.1 0.2 .
1 75 ASP 4 18 16 7 43.8 0.3 .
1 76 GLY 3 20 17 10 58.8 1.2 >sigma
1 77 CYS 4 31 30 12 40.0 0.1 .
1 78 TYR 6 37 27 15 55.6 1.0 .
1 79 GLY 3 11 14 7 50.0 0.7 .
1 80 ILE 6 32 34 19 55.9 1.0 >sigma
1 81 LEU 7 19 49 8 16.3 -1.2 >sigma
1 82 LYS 7 16 13 7 53.8 0.9 .
1 83 LEU 7 31 53 15 28.3 -0.5 .
1 84 ASP 4 18 15 7 46.7 0.5 .
1 85 GLU 5 11 13 5 38.5 0.0 .
1 86 PHE 7 48 54 21 38.9 0.1 .
1 87 THR 4 21 20 9 45.0 0.4 .
1 88 THR 4 10 8 3 37.5 -0.0 .
1 89 HIS 6 7 11 3 27.3 -0.6 .
1 90 LEU 7 25 40 12 30.0 -0.4 .
1 91 PRO 5 15 24 8 33.3 -0.2 .
1 92 ASP 4 16 15 8 53.3 0.9 .
1 93 ILE 6 30 44 18 40.9 0.2 .
1 94 VAL 5 40 46 18 39.1 0.1 .
1 95 GLN 7 23 33 13 39.4 0.1 .
1 96 ARG 7 15 24 8 33.3 -0.2 .
1 97 ALA 3 22 34 16 47.1 0.5 .
1 98 PHE 7 59 58 35 60.3 1.3 >sigma
1 99 ASP 4 13 18 9 50.0 0.7 .
1 100 LYS 7 7 23 5 21.7 -0.9 .
1 101 ALA 3 11 33 9 27.3 -0.6 .
1 102 LYS 7 17 31 13 41.9 0.2 .
1 103 ASP 4 10 13 9 69.2 1.8 >sigma
1 104 LEU 7 18 29 12 41.4 0.2 .
1 105 GLY 3 15 15 6 40.0 0.1 .
1 106 ASN 6 11 13 5 38.5 0.0 .
1 107 LYS 7 9 19 6 31.6 -0.3 .
1 108 VAL 5 10 16 7 43.8 0.3 .
1 109 LYS 7 14 18 9 50.0 0.7 .
1 110 GLY 3 7 10 6 60.0 1.2 >sigma
1 111 VAL 5 10 12 6 50.0 0.7 .
1 112 GLY 3 5 8 4 50.0 0.7 .
1 113 GLU 5 5 6 2 33.3 -0.2 .
1 114 GLU 5 7 12 5 41.7 0.2 .
1 115 ASP 4 14 16 7 43.8 0.3 .
1 116 LEU 7 21 28 10 35.7 -0.1 .
1 117 VAL 5 29 44 18 40.9 0.2 .
1 118 GLU 5 6 23 1 4.3 -1.9 >sigma
1 119 PHE 7 20 26 11 42.3 0.3 .
1 120 LEU 7 8 21 3 14.3 -1.3 >sigma
1 121 GLU 5 17 36 11 30.6 -0.4 .
1 122 PHE 7 29 61 18 29.5 -0.5 .
1 123 ARG 7 5 27 4 14.8 -1.3 >sigma
1 124 LEU 7 17 36 10 27.8 -0.6 .
1 125 MET 6 35 47 19 40.4 0.1 .
1 126 LEU 7 41 40 17 42.5 0.3 .
1 127 CYS 4 18 17 6 35.3 -0.1 .
1 128 TYR 6 53 58 28 48.3 0.6 .
1 129 ILE 6 45 53 22 41.5 0.2 .
1 130 TYR 6 47 47 23 48.9 0.6 .
1 131 ASP 4 29 29 15 51.7 0.8 .
1 132 ILE 6 34 51 22 43.1 0.3 .
1 133 PHE 7 59 58 25 43.1 0.3 .
1 134 GLU 5 16 37 7 18.9 -1.1 >sigma
1 135 LEU 7 53 61 24 39.3 0.1 .
1 136 THR 4 23 24 11 45.8 0.5 .
1 137 VAL 5 25 34 13 38.2 0.0 .
1 138 MET 6 21 40 12 30.0 -0.4 .
1 139 PHE 7 34 60 24 40.0 0.1 .
1 140 ASP 4 17 19 9 47.4 0.5 .
1 141 THR 4 5 20 5 25.0 -0.7 .
1 142 MET 6 27 35 14 40.0 0.1 .
1 143 ASP 4 6 7 3 42.9 0.3 .
1 144 LYS 7 4 8 4 50.0 0.7 .
1 145 ASP 4 5 9 4 44.4 0.4 .
1 146 GLY 3 3 7 3 42.9 0.3 .
1 147 SER 4 5 10 4 40.0 0.1 .
1 148 LEU 7 23 18 12 66.7 1.6 >sigma
1 149 LEU 7 20 22 8 36.4 -0.1 .
1 150 LEU 7 42 51 20 39.2 0.1 .
1 151 GLU 5 18 24 8 33.3 -0.2 .
1 152 LEU 7 15 23 5 21.7 -0.9 .
1 153 GLN 7 11 18 7 38.9 0.1 .
1 154 GLU 5 23 34 9 26.5 -0.6 .
1 155 PHE 7 45 64 25 39.1 0.1 .
1 156 LYS 7 17 31 9 29.0 -0.5 .
1 157 GLU 5 11 18 7 38.9 0.1 .
1 158 ALA 3 23 33 13 39.4 0.1 .
1 159 LEU 7 34 34 17 50.0 0.7 .
1 160 PRO 5 6 24 4 16.7 -1.2 >sigma
1 161 LYS 7 9 24 4 16.7 -1.2 >sigma
1 162 LEU 7 24 45 15 33.3 -0.2 .
1 163 LYS 7 18 18 5 27.8 -0.6 .
1 164 GLU 5 2 10 2 20.0 -1.0 .
1 165 TRP 10 62 73 34 46.6 0.5 .
1 166 GLY 3 16 15 11 73.3 2.0 >sigma
1 167 VAL 5 24 45 15 33.3 -0.2 .
1 168 ASP 4 21 11 9 81.8 2.5 >sigma
1 169 ILE 6 38 47 24 51.1 0.7 .
1 170 THR 4 7 9 6 66.7 1.6 >sigma
1 171 ASP 4 16 16 9 56.3 1.0 >sigma
1 172 ALA 3 27 26 16 61.5 1.3 >sigma
1 173 THR 4 23 16 9 56.3 1.0 >sigma
1 174 THR 4 16 19 7 36.8 -0.1 .
1 175 VAL 5 36 47 15 31.9 -0.3 .
1 176 PHE 7 42 44 20 45.5 0.4 .
1 177 ASN 6 14 17 9 52.9 0.8 .
1 178 GLU 5 17 22 11 50.0 0.7 .
1 179 ILE 6 47 52 23 44.2 0.4 .
1 180 ASP 4 24 17 11 64.7 1.5 >sigma
1 181 THR 4 10 8 6 75.0 2.1 >sigma
1 182 ASN 6 10 9 8 88.9 2.9 >sigma
1 183 GLY 3 8 8 5 62.5 1.4 >sigma
1 184 SER 4 5 8 4 50.0 0.7 .
1 185 GLY 3 13 11 6 54.5 0.9 .
1 186 VAL 5 35 30 17 56.7 1.1 >sigma
1 187 VAL 5 47 45 22 48.9 0.6 .
1 188 THR 4 20 19 8 42.1 0.2 .
1 189 PHE 7 49 48 24 50.0 0.7 .
1 190 ASP 4 9 14 6 42.9 0.3 .
1 191 GLU 5 20 26 10 38.5 0.0 .
1 192 PHE 7 42 55 25 45.5 0.4 .
1 193 SER 4 21 30 12 40.0 0.1 .
1 194 CYS 4 16 19 8 42.1 0.2 .
1 195 TRP 10 69 58 36 62.1 1.4 >sigma
1 196 ALA 3 26 35 17 48.6 0.6 .
1 197 VAL 5 34 53 22 41.5 0.2 .
1 198 THR 4 16 30 9 30.0 -0.4 .
1 199 LYS 7 14 30 3 10.0 -1.6 >sigma
1 200 LYS 7 21 43 9 20.9 -0.9 .
1 201 LEU 7 18 41 11 26.8 -0.6 .
1 202 GLN 7 9 21 4 19.0 -1.0 >sigma
1 203 VAL 5 5 19 3 15.8 -1.2 >sigma
1 204 CYS 4 10 13 7 53.8 0.9 .
1 205 GLY 3 9 10 4 40.0 0.1 .
1 206 ASP 4 1 6 1 16.7 -1.2 >sigma
1 207 PRO 5 4 7 1 14.3 -1.3 >sigma
1 208 ASP 4 5 7 3 42.9 0.3 .
1 209 GLY 3 7 8 4 50.0 0.7 .
1 210 GLU 5 2 7 1 14.3 -1.3 >sigma
1 211 GLU 5 5 8 2 25.0 -0.7 .
1 212 ASN 6 4 8 4 50.0 0.7 .
1 213 GLY 3 5 7 3 42.9 0.3 .
1 214 ALA 3 1 6 1 16.7 -1.2 >sigma
1 215 ASN 6 0 7 0 0.0 -2.1 >sigma
1 216 GLU 5 1 9 1 11.1 -1.5 >sigma
1 217 GLY 3 3 8 2 25.0 -0.7 .
1 218 ASN 6 4 8 3 37.5 -0.0 .
1 219 LEU 7 3 12 3 25.0 -0.7 .
1 220 GLU 5 1 7 1 14.3 -1.3 >sigma
stop_
save_