Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429834 | 2jmr RC | 15032 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jmr
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 179
_NOE_completeness_stats.Total_atom_count 2669
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 930
_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 55.0
_NOE_completeness_stats.Constraint_unexpanded_count 3137
_NOE_completeness_stats.Constraint_count 3137
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2247
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 4
_NOE_completeness_stats.Constraint_intraresidue_count 251
_NOE_completeness_stats.Constraint_surplus_count 69
_NOE_completeness_stats.Constraint_observed_count 2813
_NOE_completeness_stats.Constraint_expected_count 2196
_NOE_completeness_stats.Constraint_matched_count 1208
_NOE_completeness_stats.Constraint_unmatched_count 1605
_NOE_completeness_stats.Constraint_exp_nonobs_count 988
_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 934 651 384 59.0 1.0 .
medium-range 386 285 145 50.9 -0.8 .
long-range 1493 1260 679 53.9 -0.2 .
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 0 1 1 0 1 0 0 . 1 100.0 100.0
shell 2.00 2.50 243 177 0 1 29 59 35 29 10 7 . 7 72.8 73.3
shell 2.50 3.00 394 244 0 1 11 30 71 55 45 22 . 9 61.9 66.3
shell 3.00 3.50 572 322 0 0 8 19 65 81 68 46 . 35 56.3 61.6
shell 3.50 4.00 983 461 0 1 1 21 41 103 116 86 . 92 46.9 55.0
shell 4.00 4.50 1615 635 0 0 0 0 37 111 145 181 . 161 39.3 48.4
shell 4.50 5.00 2152 505 0 0 0 0 5 52 111 158 . 179 23.5 39.4
shell 5.00 5.50 2621 293 0 0 0 0 0 4 45 84 . 160 11.2 30.8
shell 5.50 6.00 2982 153 0 0 0 0 0 1 1 36 . 115 5.1 24.2
shell 6.00 6.50 3364 18 0 0 0 0 0 0 1 4 . 13 0.5 18.8
shell 6.50 7.00 3672 1 0 0 0 0 0 0 0 1 . 0 0.0 15.1
shell 7.00 7.50 3985 0 0 0 0 0 0 0 0 0 . 0 0.0 12.5
shell 7.50 8.00 4534 0 0 0 0 0 0 0 0 0 . 0 0.0 10.4
shell 8.00 8.50 4882 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8
shell 8.50 9.00 5409 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
sums . . 37412 2813 0 3 50 130 254 437 542 625 . 772 . .
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 -2.4 >sigma
1 2 ALA 3 0 6 0 0.0 -2.4 >sigma
1 3 ASP 4 0 6 0 0.0 -2.4 >sigma
1 4 SER 4 4 7 0 0.0 -2.4 >sigma
1 5 THR 4 9 6 1 16.7 -1.7 >sigma
1 6 ILE 6 21 17 5 29.4 -1.1 >sigma
1 7 THR 4 9 10 3 30.0 -1.1 >sigma
1 8 ILE 6 18 10 4 40.0 -0.6 .
1 9 ARG 7 10 9 3 33.3 -0.9 .
1 10 GLY 3 7 9 0 0.0 -2.4 >sigma
1 11 TYR 6 18 10 4 40.0 -0.6 .
1 12 VAL 5 23 13 8 61.5 0.4 .
1 13 ARG 7 26 13 6 46.2 -0.3 .
1 14 ASP 4 24 21 13 61.9 0.4 .
1 15 ASN 6 20 13 9 69.2 0.7 .
1 16 GLY 3 16 11 5 45.5 -0.4 .
1 17 CYS 4 21 20 13 65.0 0.5 .
1 18 SER 4 19 11 8 72.7 0.9 .
1 19 VAL 5 41 34 19 55.9 0.1 .
1 20 ALA 3 26 23 13 56.5 0.1 .
1 21 ALA 3 15 10 5 50.0 -0.2 .
1 22 GLU 5 22 14 10 71.4 0.8 .
1 23 SER 4 19 29 8 27.6 -1.2 >sigma
1 24 THR 4 30 24 17 70.8 0.8 .
1 25 ASN 6 31 17 14 82.4 1.3 >sigma
1 26 PHE 7 37 29 10 34.5 -0.9 .
1 27 THR 4 45 22 20 90.9 1.7 >sigma
1 28 VAL 5 73 45 33 73.3 0.9 .
1 29 ASP 4 33 8 7 87.5 1.5 >sigma
1 30 LEU 7 50 50 18 36.0 -0.8 .
1 31 MET 6 30 21 10 47.6 -0.3 .
1 32 GLU 5 32 21 16 76.2 1.0 >sigma
1 33 ASN 6 46 36 20 55.6 0.1 .
1 34 ALA 3 39 25 17 68.0 0.7 .
1 35 ALA 3 47 30 20 66.7 0.6 .
1 36 LYS 7 29 16 10 62.5 0.4 .
1 37 GLN 7 48 32 25 78.1 1.1 >sigma
1 38 PHE 7 70 63 39 61.9 0.4 .
1 39 ASN 6 17 14 7 50.0 -0.2 .
1 40 ASN 6 44 21 15 71.4 0.8 .
1 41 ILE 6 61 28 21 75.0 1.0 .
1 42 GLY 3 12 11 5 45.5 -0.4 .
1 43 ALA 3 46 22 17 77.3 1.1 >sigma
1 44 THR 4 31 14 11 78.6 1.1 >sigma
1 45 THR 4 40 31 22 71.0 0.8 .
1 46 PRO 5 12 13 5 38.5 -0.7 .
1 47 VAL 5 44 28 14 50.0 -0.2 .
1 48 VAL 5 38 34 18 52.9 -0.0 .
1 49 PRO 5 21 14 11 78.6 1.1 >sigma
1 50 PHE 7 33 48 17 35.4 -0.8 .
1 51 ARG 7 39 33 20 60.6 0.3 .
1 52 ILE 6 58 50 26 52.0 -0.1 .
1 53 LEU 7 47 39 16 41.0 -0.6 .
1 54 LEU 7 61 49 28 57.1 0.2 .
1 55 SER 4 26 20 9 45.0 -0.4 .
1 56 PRO 5 11 14 6 42.9 -0.5 .
1 57 CYS 4 21 19 10 52.6 -0.0 .
1 58 GLY 3 15 12 7 58.3 0.2 .
1 59 ASN 6 18 15 9 60.0 0.3 .
1 60 ALA 3 24 18 14 77.8 1.1 >sigma
1 61 VAL 5 43 27 15 55.6 0.1 .
1 62 SER 4 15 11 7 63.6 0.5 .
1 63 ALA 3 34 18 12 66.7 0.6 .
1 64 VAL 5 38 36 14 38.9 -0.7 .
1 65 LYS 7 27 19 9 47.4 -0.3 .
1 66 VAL 5 36 36 16 44.4 -0.4 .
1 67 GLY 3 13 14 6 42.9 -0.5 .
1 68 PHE 7 48 48 24 50.0 -0.2 .
1 69 THR 4 38 24 19 79.2 1.2 >sigma
1 70 GLY 3 25 19 11 57.9 0.2 .
1 71 VAL 5 29 13 9 69.2 0.7 .
1 72 ALA 3 35 21 14 66.7 0.6 .
1 73 ASP 4 38 23 19 82.6 1.3 >sigma
1 74 SER 4 17 8 6 75.0 1.0 .
1 75 HIS 6 31 18 10 55.6 0.1 .
1 76 ASN 6 35 22 13 59.1 0.2 .
1 77 ALA 3 21 11 6 54.5 0.0 .
1 78 ASN 6 25 30 16 53.3 -0.0 .
1 79 LEU 7 53 51 26 51.0 -0.1 .
1 80 LEU 7 62 56 28 50.0 -0.2 .
1 81 ALA 3 39 26 18 69.2 0.7 .
1 82 LEU 7 53 46 23 50.0 -0.2 .
1 83 GLU 5 43 29 18 62.1 0.4 .
1 84 ASN 6 26 14 7 50.0 -0.2 .
1 85 THR 4 35 22 13 59.1 0.2 .
1 86 VAL 5 20 12 7 58.3 0.2 .
1 87 SER 4 15 14 7 50.0 -0.2 .
1 88 ALA 3 32 25 16 64.0 0.5 .
1 89 ALA 3 45 26 17 65.4 0.5 .
1 90 SER 4 33 20 11 55.0 0.1 .
1 91 GLY 3 27 22 13 59.1 0.2 .
1 92 LEU 7 72 55 26 47.3 -0.3 .
1 93 GLY 3 28 20 14 70.0 0.7 .
1 94 ILE 6 52 64 31 48.4 -0.2 .
1 95 GLN 7 31 43 17 39.5 -0.6 .
1 96 LEU 7 54 38 22 57.9 0.2 .
1 97 LEU 7 74 46 28 60.9 0.3 .
1 98 ASN 6 47 42 24 57.1 0.2 .
1 99 GLU 5 34 24 15 62.5 0.4 .
1 100 GLN 7 32 24 15 62.5 0.4 .
1 101 GLN 7 39 26 17 65.4 0.5 .
1 102 ASN 6 27 17 13 76.5 1.0 >sigma
1 103 GLN 7 32 24 9 37.5 -0.7 .
1 104 ILE 6 58 33 23 69.7 0.7 .
1 105 PRO 5 25 23 15 65.2 0.5 .
1 106 LEU 7 50 51 26 51.0 -0.1 .
1 107 ASN 6 38 20 16 80.0 1.2 >sigma
1 108 ALA 3 33 14 13 92.9 1.8 >sigma
1 109 PRO 5 16 14 8 57.1 0.2 .
1 110 SER 4 8 12 1 8.3 -2.1 >sigma
1 111 SER 4 7 10 4 40.0 -0.6 .
1 112 ALA 3 25 18 13 72.2 0.8 .
1 113 LEU 7 37 30 16 53.3 -0.0 .
1 114 SER 4 15 6 6 100.0 2.1 >sigma
1 115 TRP 10 34 50 17 34.0 -0.9 .
1 116 THR 4 16 18 7 38.9 -0.7 .
1 117 THR 4 16 8 7 87.5 1.5 >sigma
1 118 LEU 7 48 41 16 39.0 -0.7 .
1 119 THR 4 18 21 9 42.9 -0.5 .
1 120 PRO 5 21 20 8 40.0 -0.6 .
1 121 GLY 3 13 14 4 28.6 -1.1 >sigma
1 122 LYS 7 28 27 15 55.6 0.1 .
1 123 PRO 5 14 22 9 40.9 -0.6 .
1 124 ASN 6 25 26 11 42.3 -0.5 .
1 125 THR 4 30 13 11 84.6 1.4 >sigma
1 126 LEU 7 32 34 18 52.9 -0.0 .
1 127 ASN 6 22 15 8 53.3 -0.0 .
1 128 PHE 7 40 51 24 47.1 -0.3 .
1 129 TYR 6 63 45 33 73.3 0.9 .
1 130 ALA 3 48 32 20 62.5 0.4 .
1 131 ARG 7 42 67 24 35.8 -0.8 .
1 132 LEU 7 45 62 25 40.3 -0.6 .
1 133 MET 6 60 48 24 50.0 -0.2 .
1 134 ALA 3 57 29 25 86.2 1.5 >sigma
1 135 THR 4 56 33 26 78.8 1.1 >sigma
1 136 GLN 7 53 33 22 66.7 0.6 .
1 137 VAL 5 37 23 14 60.9 0.3 .
1 138 PRO 5 15 34 4 11.8 -1.9 >sigma
1 139 VAL 5 41 27 19 70.4 0.8 .
1 140 THR 4 40 17 12 70.6 0.8 .
1 141 ALA 3 38 19 16 84.2 1.4 >sigma
1 142 GLY 3 19 14 8 57.1 0.2 .
1 143 HIS 6 40 24 14 58.3 0.2 .
1 144 ILE 6 60 47 25 53.2 -0.0 .
1 145 ASN 6 33 20 13 65.0 0.5 .
1 146 ALA 3 44 32 24 75.0 1.0 .
1 147 THR 4 28 12 10 83.3 1.3 >sigma
1 148 ALA 3 41 24 17 70.8 0.8 .
1 149 THR 4 31 21 12 57.1 0.2 .
1 150 PHE 7 51 58 26 44.8 -0.4 .
1 151 THR 4 30 24 12 50.0 -0.2 .
1 152 LEU 7 31 54 17 31.5 -1.0 >sigma
1 153 GLU 5 22 13 6 46.2 -0.3 .
1 154 TYR 6 39 31 19 61.3 0.3 .
1 155 GLN 7 9 7 3 42.9 -0.5 .
1 156 ASP 4 0 6 0 0.0 -2.4 >sigma
1 157 ASN 6 0 7 0 0.0 -2.4 >sigma
1 158 HIS 6 0 8 0 0.0 -2.4 >sigma
1 159 HIS 6 0 7 0 0.0 -2.4 >sigma
1 160 HIS 6 0 7 0 0.0 -2.4 >sigma
1 161 HIS 6 0 8 0 0.0 -2.4 >sigma
1 162 HIS 6 0 8 0 0.0 -2.4 >sigma
1 163 HIS 6 0 8 0 0.0 -2.4 >sigma
1 164 LYS 7 5 10 3 30.0 -1.1 >sigma
1 165 GLN 7 24 39 13 33.3 -0.9 .
1 166 ALA 3 18 17 10 58.8 0.2 .
1 167 ASP 4 13 8 6 75.0 1.0 .
1 168 SER 4 33 24 13 54.2 0.0 .
1 169 THR 4 25 12 5 41.7 -0.5 .
1 170 ILE 6 76 56 34 60.7 0.3 .
1 171 THR 4 43 22 19 86.4 1.5 >sigma
1 172 ILE 6 72 61 35 57.4 0.2 .
1 173 ARG 7 43 26 20 76.9 1.1 >sigma
1 174 GLY 3 24 17 9 52.9 -0.0 .
1 175 TYR 6 56 31 21 67.7 0.6 .
1 176 VAL 5 64 40 26 65.0 0.5 .
1 177 ARG 7 52 32 27 84.4 1.4 >sigma
1 178 ASP 4 34 12 12 100.0 2.1 >sigma
1 179 ASN 6 22 9 6 66.7 0.6 .
stop_
save_