Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
466259 | 2krr RC | 16646 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2krr
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 180
_NOE_completeness_stats.Total_atom_count 2733
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 948
_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 53.9
_NOE_completeness_stats.Constraint_unexpanded_count 3768
_NOE_completeness_stats.Constraint_count 3768
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2921
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 766
_NOE_completeness_stats.Constraint_surplus_count 245
_NOE_completeness_stats.Constraint_observed_count 2757
_NOE_completeness_stats.Constraint_expected_count 2715
_NOE_completeness_stats.Constraint_matched_count 1464
_NOE_completeness_stats.Constraint_unmatched_count 1293
_NOE_completeness_stats.Constraint_exp_nonobs_count 1251
_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 968 817 546 66.8 1.0 >sigma
medium-range 588 571 289 50.6 -0.4 .
long-range 1201 1327 629 47.4 -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 61 47 1 9 17 12 8 0 0 0 . 0 77.0 77.0
shell 2.00 2.50 320 232 2 27 111 53 28 10 1 0 . 0 72.5 73.2
shell 2.50 3.00 496 326 1 23 111 110 57 20 2 2 . 0 65.7 69.0
shell 3.00 3.50 710 370 0 0 46 128 135 51 9 1 . 0 52.1 61.4
shell 3.50 4.00 1128 489 0 1 6 104 234 119 19 6 . 0 43.4 53.9
shell 4.00 4.50 1730 558 0 0 0 8 200 264 79 7 . 0 32.3 45.5
shell 4.50 5.00 2432 440 0 0 0 1 19 203 171 46 . 0 18.1 35.8
shell 5.00 5.50 2786 245 0 0 0 0 1 16 138 90 . 0 8.8 28.0
shell 5.50 6.00 3088 48 0 0 0 0 0 2 15 31 . 0 1.6 21.6
shell 6.00 6.50 3429 2 0 0 0 0 0 0 2 0 . 0 0.1 17.0
shell 6.50 7.00 3990 0 0 0 0 0 0 0 0 0 . 0 0.0 13.7
shell 7.00 7.50 4113 0 0 0 0 0 0 0 0 0 . 0 0.0 11.4
shell 7.50 8.00 4451 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6
shell 8.00 8.50 4835 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 8.50 9.00 5147 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
sums . . 38716 2757 4 60 291 416 682 685 436 183 . 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 GLY 3 0 2 0 0.0 -3.7 >sigma
1 2 THR 4 6 9 5 55.6 -0.0 .
1 3 GLU 5 8 12 6 50.0 -0.4 .
1 4 PRO 5 18 19 13 68.4 0.8 .
1 5 THR 4 20 21 12 57.1 0.1 .
1 6 THR 4 41 27 20 74.1 1.2 >sigma
1 7 ALA 3 18 11 10 90.9 2.3 >sigma
1 8 PHE 7 45 45 28 62.2 0.4 .
1 9 ASN 6 53 35 23 65.7 0.6 .
1 10 LEU 7 58 67 28 41.8 -0.9 .
1 11 PHE 7 49 46 23 50.0 -0.4 .
1 12 VAL 5 71 59 35 59.3 0.2 .
1 13 GLY 3 39 29 21 72.4 1.1 >sigma
1 14 ASN 6 43 34 21 61.8 0.4 .
1 15 LEU 7 72 69 34 49.3 -0.5 .
1 16 ASN 6 34 37 16 43.2 -0.9 .
1 17 PHE 7 28 27 13 48.1 -0.5 .
1 18 ASN 6 18 21 11 52.4 -0.3 .
1 19 LYS 7 22 35 14 40.0 -1.1 >sigma
1 20 SER 4 13 22 9 40.9 -1.0 >sigma
1 21 ALA 3 19 28 13 46.4 -0.6 .
1 22 PRO 5 12 27 10 37.0 -1.3 >sigma
1 23 GLU 5 26 32 13 40.6 -1.0 >sigma
1 24 LEU 7 61 63 28 44.4 -0.8 .
1 25 LYS 7 29 52 19 36.5 -1.3 >sigma
1 26 THR 4 25 14 10 71.4 1.0 .
1 27 GLY 3 25 21 13 61.9 0.4 .
1 28 ILE 6 41 69 23 33.3 -1.5 >sigma
1 29 SER 4 25 25 14 56.0 -0.0 .
1 30 ASP 4 43 19 17 89.5 2.2 >sigma
1 31 VAL 5 51 58 32 55.2 -0.1 .
1 32 PHE 7 95 79 50 63.3 0.5 .
1 33 ALA 3 30 12 9 75.0 1.2 >sigma
1 34 LYS 7 25 25 14 56.0 -0.0 .
1 35 ASN 6 55 47 31 66.0 0.6 .
1 36 ASP 4 16 6 3 50.0 -0.4 .
1 37 LEU 7 50 62 23 37.1 -1.3 >sigma
1 38 ALA 3 21 13 10 76.9 1.4 >sigma
1 39 VAL 5 60 43 36 83.7 1.8 >sigma
1 40 VAL 5 50 42 26 61.9 0.4 .
1 41 ASP 4 22 22 15 68.2 0.8 .
1 42 VAL 5 44 54 31 57.4 0.1 .
1 43 ARG 7 25 28 14 50.0 -0.4 .
1 44 ILE 6 62 61 38 62.3 0.4 .
1 45 GLY 3 25 18 11 61.1 0.3 .
1 46 MET 6 13 15 7 46.7 -0.6 .
1 47 THR 4 9 28 6 21.4 -2.3 >sigma
1 48 ARG 7 22 41 12 29.3 -1.8 >sigma
1 49 LYS 7 30 40 10 25.0 -2.0 >sigma
1 50 PHE 7 66 53 29 54.7 -0.1 .
1 51 GLY 3 38 26 20 76.9 1.4 >sigma
1 52 TYR 6 62 50 29 58.0 0.1 .
1 53 VAL 5 67 60 35 58.3 0.1 .
1 54 ASP 4 43 32 27 84.4 1.8 >sigma
1 55 PHE 7 84 81 43 53.1 -0.2 .
1 56 GLU 5 25 23 13 56.5 0.0 .
1 57 SER 4 25 21 11 52.4 -0.3 .
1 58 ALA 3 35 28 23 82.1 1.7 >sigma
1 59 GLU 5 19 22 13 59.1 0.2 .
1 60 ASP 4 25 29 15 51.7 -0.3 .
1 61 LEU 7 63 69 37 53.6 -0.2 .
1 62 GLU 5 29 25 19 76.0 1.3 >sigma
1 63 LYS 7 18 32 11 34.4 -1.4 >sigma
1 64 ALA 3 44 38 26 68.4 0.8 .
1 65 LEU 7 26 38 16 42.1 -0.9 .
1 66 GLU 5 18 16 10 62.5 0.4 .
1 67 LEU 7 37 43 25 58.1 0.1 .
1 68 THR 4 20 15 11 73.3 1.1 >sigma
1 69 GLY 3 16 14 7 50.0 -0.4 .
1 70 LEU 7 53 62 32 51.6 -0.3 .
1 71 LYS 7 45 37 23 62.2 0.4 .
1 72 VAL 5 59 42 30 71.4 1.0 .
1 73 PHE 7 30 43 12 27.9 -1.9 >sigma
1 74 GLY 3 12 8 5 62.5 0.4 .
1 75 ASN 6 23 23 13 56.5 0.0 .
1 76 GLU 5 41 26 18 69.2 0.8 .
1 77 ILE 6 58 68 37 54.4 -0.1 .
1 78 LYS 7 41 20 16 80.0 1.6 >sigma
1 79 LEU 7 49 53 26 49.1 -0.5 .
1 80 GLU 5 26 24 16 66.7 0.7 .
1 81 LYS 7 9 14 7 50.0 -0.4 .
1 82 PRO 5 22 28 15 53.6 -0.2 .
1 83 LYS 7 11 8 6 75.0 1.2 >sigma
1 84 GLY 3 10 7 4 57.1 0.1 .
1 85 LYS 7 7 6 3 50.0 -0.4 .
1 86 ASP 4 8 13 6 46.2 -0.7 .
1 87 SER 4 5 10 5 50.0 -0.4 .
1 88 LYS 7 9 14 7 50.0 -0.4 .
1 89 LYS 7 14 17 11 64.7 0.6 .
1 90 GLU 5 9 14 6 42.9 -0.9 .
1 91 ARG 7 10 13 5 38.5 -1.2 >sigma
1 92 ASP 4 17 16 11 68.8 0.8 .
1 93 ALA 3 17 18 10 55.6 -0.0 .
1 94 ARG 7 6 15 4 26.7 -1.9 >sigma
1 95 THR 4 25 26 13 50.0 -0.4 .
1 96 LEU 7 49 66 29 43.9 -0.8 .
1 97 LEU 7 66 51 31 60.8 0.3 .
1 98 ALA 3 40 42 19 45.2 -0.7 .
1 99 LYS 7 43 47 26 55.3 -0.1 .
1 100 ASN 6 42 30 19 63.3 0.5 .
1 101 LEU 7 62 64 31 48.4 -0.5 .
1 102 PRO 5 47 45 32 71.1 1.0 .
1 103 TYR 6 28 17 9 52.9 -0.2 .
1 104 LYS 7 22 18 14 77.8 1.4 >sigma
1 105 VAL 5 44 56 24 42.9 -0.9 .
1 106 THR 4 27 23 18 78.3 1.4 >sigma
1 107 GLN 7 45 46 27 58.7 0.2 .
1 108 ASP 4 22 19 10 52.6 -0.2 .
1 109 GLU 5 31 31 16 51.6 -0.3 .
1 110 LEU 7 56 71 27 38.0 -1.2 >sigma
1 111 LYS 7 35 48 24 50.0 -0.4 .
1 112 GLU 5 29 21 15 71.4 1.0 .
1 113 VAL 5 56 48 26 54.2 -0.1 .
1 114 PHE 7 61 73 36 49.3 -0.5 .
1 115 GLU 5 27 23 12 52.2 -0.3 .
1 116 ASP 4 13 10 7 70.0 0.9 .
1 117 ALA 3 31 29 18 62.1 0.4 .
1 118 ALA 3 29 23 17 73.9 1.2 >sigma
1 119 GLU 5 30 23 14 60.9 0.3 .
1 120 ILE 6 46 53 26 49.1 -0.5 .
1 121 ARG 7 28 22 10 45.5 -0.7 .
1 122 LEU 7 66 51 29 56.9 0.0 .
1 123 VAL 5 44 32 21 65.6 0.6 .
1 124 SER 4 21 16 7 43.8 -0.8 .
1 125 LYS 7 18 22 9 40.9 -1.0 >sigma
1 126 ASP 4 21 13 12 92.3 2.4 >sigma
1 127 GLY 3 11 7 5 71.4 1.0 .
1 128 LYS 7 17 14 9 64.3 0.5 .
1 129 SER 4 23 25 9 36.0 -1.3 >sigma
1 130 LYS 7 34 39 17 43.6 -0.8 .
1 131 GLY 3 32 16 11 68.8 0.8 .
1 132 ILE 6 48 47 24 51.1 -0.3 .
1 133 ALA 3 38 35 25 71.4 1.0 .
1 134 TYR 6 55 32 25 78.1 1.4 >sigma
1 135 ILE 6 58 62 27 43.5 -0.8 .
1 136 GLU 5 19 22 8 36.4 -1.3 >sigma
1 137 PHE 7 44 69 26 37.7 -1.2 >sigma
1 138 LYS 7 33 29 19 65.5 0.6 .
1 139 THR 4 28 24 13 54.2 -0.1 .
1 140 GLU 5 14 21 8 38.1 -1.2 >sigma
1 141 ALA 3 22 13 9 69.2 0.8 .
1 142 ASP 4 18 24 13 54.2 -0.1 .
1 143 ALA 3 40 41 24 58.5 0.1 .
1 144 GLU 5 25 26 14 53.8 -0.2 .
1 145 LYS 7 23 27 14 51.9 -0.3 .
1 146 THR 4 31 38 18 47.4 -0.6 .
1 147 PHE 7 30 47 18 38.3 -1.2 >sigma
1 148 GLU 5 17 24 7 29.2 -1.8 >sigma
1 149 GLU 5 21 24 12 50.0 -0.4 .
1 150 LYS 7 12 39 9 23.1 -2.2 >sigma
1 151 GLN 7 30 31 12 38.7 -1.1 >sigma
1 152 GLY 3 10 9 5 55.6 -0.0 .
1 153 THR 4 33 25 14 56.0 -0.0 .
1 154 GLU 5 32 16 11 68.8 0.8 .
1 155 ILE 6 55 53 30 56.6 0.0 .
1 156 ASP 4 30 20 16 80.0 1.6 >sigma
1 157 GLY 3 11 9 6 66.7 0.7 .
1 158 ARG 7 35 38 22 57.9 0.1 .
1 159 SER 4 26 16 15 93.8 2.5 >sigma
1 160 ILE 6 55 61 29 47.5 -0.6 .
1 161 SER 4 27 21 14 66.7 0.7 .
1 162 LEU 7 33 54 17 31.5 -1.6 >sigma
1 163 TYR 6 51 32 22 68.8 0.8 .
1 164 TYR 6 30 28 13 46.4 -0.6 .
1 165 THR 4 34 23 18 78.3 1.4 >sigma
1 166 GLY 3 10 10 6 60.0 0.2 .
1 167 GLU 5 10 7 6 85.7 1.9 >sigma
1 168 PRO 5 10 8 8 100.0 2.9 >sigma
1 169 LYS 7 11 9 5 55.6 -0.0 .
1 170 GLY 3 16 19 9 47.4 -0.6 .
1 171 GLU 5 12 12 6 50.0 -0.4 .
1 172 GLY 3 10 11 6 54.5 -0.1 .
1 173 LEU 7 23 23 14 60.9 0.3 .
1 174 GLU 5 5 6 4 66.7 0.7 .
stop_
save_