NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
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528340 |
2l8b   |
16971 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l8b
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 189
_NOE_completeness_stats.Total_atom_count 2884
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1017
_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 38.9
_NOE_completeness_stats.Constraint_unexpanded_count 1693
_NOE_completeness_stats.Constraint_count 1693
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2088
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 2
_NOE_completeness_stats.Constraint_intraresidue_count 195
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1496
_NOE_completeness_stats.Constraint_expected_count 2088
_NOE_completeness_stats.Constraint_matched_count 812
_NOE_completeness_stats.Constraint_unmatched_count 684
_NOE_completeness_stats.Constraint_exp_nonobs_count 1276
_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 577 836 423 50.6 1.0 >sigma
medium-range 466 492 162 32.9 -0.4 .
long-range 453 760 227 29.9 -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 22 14 0 0 0 2 6 0 5 0 . 1 63.6 63.6
shell 2.00 2.50 174 105 0 7 0 30 29 0 22 0 . 17 60.3 60.7
shell 2.50 3.00 372 209 0 0 0 42 77 0 49 0 . 41 56.2 57.7
shell 3.00 3.50 562 197 0 0 0 16 69 0 63 0 . 49 35.1 46.5
shell 3.50 4.00 958 287 0 0 0 13 74 0 96 0 . 104 30.0 38.9
shell 4.00 4.50 1465 281 0 0 0 0 34 0 82 0 . 165 19.2 30.8
shell 4.50 5.00 2176 173 0 0 0 0 3 0 59 0 . 111 8.0 22.1
shell 5.00 5.50 2729 110 0 0 0 0 0 0 32 0 . 78 4.0 16.3
shell 5.50 6.00 3230 64 0 0 0 0 0 0 6 0 . 58 2.0 12.3
shell 6.00 6.50 3584 42 0 0 0 0 0 0 0 0 . 42 1.2 9.7
shell 6.50 7.00 4024 12 0 0 0 0 0 0 0 0 . 12 0.3 7.7
shell 7.00 7.50 4169 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 7.50 8.00 4576 1 0 0 0 0 0 0 0 0 . 1 0.0 5.3
shell 8.00 8.50 4942 1 0 0 0 0 0 0 0 0 . 1 0.0 4.5
shell 8.50 9.00 5312 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
sums . . 38295 1496 0 7 0 103 292 0 414 0 . 680 . .
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 THR 4 1 3 0 0.0 -2.2 >sigma
1 2 SER 4 0 7 0 0.0 -2.2 >sigma
1 3 GLY 3 1 7 1 14.3 -1.4 >sigma
1 4 ILE 6 2 8 1 12.5 -1.5 >sigma
1 5 HIS 6 1 9 1 11.1 -1.6 >sigma
1 6 VAL 5 3 7 2 28.6 -0.6 .
1 7 LEU 7 2 6 1 16.7 -1.3 >sigma
1 8 ASP 4 0 7 0 0.0 -2.2 >sigma
1 9 GLU 5 2 14 2 14.3 -1.4 >sigma
1 10 LEU 7 7 11 4 36.4 -0.2 .
1 11 SER 4 12 15 6 40.0 -0.0 .
1 12 VAL 5 17 49 10 20.4 -1.1 >sigma
1 13 ARG 7 12 18 7 38.9 -0.1 .
1 14 ALA 3 17 15 11 73.3 1.8 >sigma
1 15 LEU 7 35 53 17 32.1 -0.4 .
1 16 SER 4 17 22 9 40.9 0.0 .
1 17 ARG 7 17 14 10 71.4 1.7 >sigma
1 18 ASP 4 17 19 10 52.6 0.7 .
1 19 ILE 6 41 62 25 40.3 0.0 .
1 20 MET 6 22 28 12 42.9 0.1 .
1 21 LYS 7 12 15 8 53.3 0.7 .
1 22 GLN 7 18 24 12 50.0 0.5 .
1 23 ASN 6 15 22 9 40.9 0.0 .
1 24 ARG 7 13 11 6 54.5 0.8 .
1 25 VAL 5 17 30 13 43.3 0.2 .
1 26 THR 4 1 4 1 25.0 -0.8 .
1 27 VAL 5 16 26 12 46.2 0.3 .
1 28 HIS 6 9 24 5 20.8 -1.0 >sigma
1 29 PRO 5 5 12 4 33.3 -0.4 .
1 30 GLU 5 20 18 11 61.1 1.1 >sigma
1 31 LYS 7 23 25 9 36.0 -0.2 .
1 32 SER 4 12 11 6 54.5 0.8 .
1 33 VAL 5 19 23 12 52.2 0.6 .
1 34 PRO 5 13 11 7 63.6 1.3 >sigma
1 35 ARG 7 18 17 5 29.4 -0.6 .
1 36 THR 4 12 13 8 61.5 1.1 >sigma
1 37 ALA 3 11 12 6 50.0 0.5 .
1 38 GLY 3 7 9 5 55.6 0.8 .
1 39 TYR 6 10 32 7 21.9 -1.0 .
1 40 SER 4 12 16 7 43.8 0.2 .
1 41 ASP 4 9 11 6 54.5 0.8 .
1 42 ALA 3 26 25 16 64.0 1.3 >sigma
1 43 VAL 5 45 53 26 49.1 0.5 .
1 44 SER 4 22 18 13 72.2 1.7 >sigma
1 45 VAL 5 20 16 11 68.8 1.5 >sigma
1 46 LEU 7 50 63 27 42.9 0.1 .
1 47 ALA 3 20 26 12 46.2 0.3 .
1 48 GLN 7 18 16 9 56.3 0.9 .
1 49 ASP 4 12 15 8 53.3 0.7 .
1 50 ARG 7 11 14 4 28.6 -0.6 .
1 51 PRO 5 12 22 4 18.2 -1.2 >sigma
1 52 SER 4 11 23 5 21.7 -1.0 .
1 53 LEU 7 30 34 17 50.0 0.5 .
1 54 ALA 3 28 35 17 48.6 0.4 .
1 55 ILE 6 24 43 11 25.6 -0.8 .
1 56 VAL 5 29 43 20 46.5 0.3 .
1 57 SER 4 9 16 6 37.5 -0.1 .
1 58 GLY 3 4 10 3 30.0 -0.6 .
1 59 GLN 7 3 7 1 14.3 -1.4 >sigma
1 60 GLY 3 2 7 1 14.3 -1.4 >sigma
1 61 GLY 3 0 6 0 0.0 -2.2 >sigma
1 62 ALA 3 3 16 1 6.3 -1.8 >sigma
1 63 ALA 3 10 13 5 38.5 -0.1 .
1 64 GLY 3 12 10 7 70.0 1.6 >sigma
1 65 GLN 7 16 27 8 29.6 -0.6 .
1 66 ARG 7 20 35 8 22.9 -0.9 .
1 67 GLU 5 24 18 12 66.7 1.4 >sigma
1 68 ARG 7 21 22 13 59.1 1.0 >sigma
1 69 VAL 5 25 45 17 37.8 -0.1 .
1 70 ALA 3 25 34 15 44.1 0.2 .
1 71 GLU 5 17 18 13 72.2 1.7 >sigma
1 72 LEU 7 25 42 14 33.3 -0.4 .
1 73 VAL 5 32 47 22 46.8 0.4 .
1 74 MET 6 18 24 12 50.0 0.5 .
1 75 MET 6 22 22 10 45.5 0.3 .
1 76 ALA 3 17 28 14 50.0 0.5 .
1 77 ARG 7 14 18 10 55.6 0.8 .
1 78 GLU 5 11 12 9 75.0 1.9 >sigma
1 79 GLN 7 10 17 8 47.1 0.4 .
1 80 GLY 3 2 8 2 25.0 -0.8 .
1 81 ARG 7 7 19 3 15.8 -1.3 >sigma
1 82 GLU 5 7 19 2 10.5 -1.6 >sigma
1 83 VAL 5 31 41 19 46.3 0.3 .
1 84 GLN 7 14 48 8 16.7 -1.3 >sigma
1 85 ILE 6 43 55 25 45.5 0.3 .
1 86 ILE 6 19 50 9 18.0 -1.2 >sigma
1 87 ALA 3 9 34 4 11.8 -1.5 >sigma
1 88 ALA 3 9 25 4 16.0 -1.3 >sigma
1 89 ASP 4 7 15 3 20.0 -1.1 >sigma
1 90 ARG 7 20 23 8 34.8 -0.3 .
1 91 ARG 7 21 37 12 32.4 -0.4 .
1 92 SER 4 17 15 10 66.7 1.4 >sigma
1 93 GLN 7 22 14 10 71.4 1.7 >sigma
1 94 MET 6 28 38 15 39.5 -0.0 .
1 95 ASN 6 17 12 8 66.7 1.4 >sigma
1 96 MET 6 14 14 6 42.9 0.1 .
1 97 LYS 7 10 21 2 9.5 -1.7 >sigma
1 98 GLN 7 14 21 5 23.8 -0.9 .
1 99 ASP 4 13 11 5 45.5 0.3 .
1 100 GLU 5 15 15 5 33.3 -0.4 .
1 101 ARG 7 20 30 9 30.0 -0.6 .
1 102 LEU 7 34 31 12 38.7 -0.1 .
1 103 SER 4 17 10 5 50.0 0.5 .
1 104 GLY 3 10 7 6 85.7 2.5 >sigma
1 105 GLU 5 12 11 5 45.5 0.3 .
1 106 LEU 7 9 31 3 9.7 -1.7 >sigma
1 107 ILE 6 16 46 7 15.2 -1.4 >sigma
1 108 THR 4 17 22 5 22.7 -0.9 .
1 109 GLY 3 6 15 2 13.3 -1.5 >sigma
1 110 ARG 7 20 25 8 32.0 -0.4 .
1 111 ARG 7 11 33 8 24.2 -0.9 .
1 112 GLN 7 23 25 12 48.0 0.4 .
1 113 LEU 7 18 29 10 34.5 -0.3 .
1 114 LEU 7 18 18 8 44.4 0.2 .
1 115 GLU 5 22 25 8 32.0 -0.4 .
1 116 GLY 3 7 9 5 55.6 0.8 .
1 117 MET 6 15 20 8 40.0 -0.0 .
1 118 ALA 3 12 8 5 62.5 1.2 >sigma
1 119 PHE 7 20 26 6 23.1 -0.9 .
1 120 THR 4 11 8 3 37.5 -0.1 .
1 121 PRO 5 14 19 3 15.8 -1.3 >sigma
1 122 GLY 3 9 11 5 45.5 0.3 .
1 123 SER 4 16 23 6 26.1 -0.8 .
1 124 THR 4 23 30 15 50.0 0.5 .
1 125 VAL 5 21 52 15 28.8 -0.6 .
1 126 ILE 6 43 61 25 41.0 0.0 .
1 127 VAL 5 32 50 19 38.0 -0.1 .
1 128 ASP 4 11 16 6 37.5 -0.1 .
1 129 GLN 7 21 28 7 25.0 -0.8 .
1 130 GLY 3 10 18 6 33.3 -0.4 .
1 131 GLU 5 16 17 6 35.3 -0.3 .
1 132 LYS 7 25 25 14 56.0 0.8 .
1 133 LEU 7 20 11 7 63.6 1.3 >sigma
1 134 SER 4 17 18 10 55.6 0.8 .
1 135 LEU 7 28 55 16 29.1 -0.6 .
1 136 LYS 7 28 37 14 37.8 -0.1 .
1 137 GLU 5 20 18 12 66.7 1.4 >sigma
1 138 THR 4 18 38 10 26.3 -0.8 .
1 139 LEU 7 32 55 19 34.5 -0.3 .
1 140 THR 4 18 14 10 71.4 1.7 >sigma
1 141 LEU 7 18 22 9 40.9 0.0 .
1 142 LEU 7 28 43 19 44.2 0.2 .
1 143 ASP 4 19 13 10 76.9 2.0 >sigma
1 144 GLY 3 15 9 6 66.7 1.4 >sigma
1 145 ALA 3 19 19 12 63.2 1.2 >sigma
1 146 ALA 3 19 23 11 47.8 0.4 .
1 147 ARG 7 14 12 9 75.0 1.9 >sigma
1 148 HIS 6 15 20 7 35.0 -0.3 .
1 149 ASN 6 12 11 5 45.5 0.3 .
1 150 VAL 5 23 25 11 44.0 0.2 .
1 151 GLN 7 17 32 12 37.5 -0.1 .
1 152 VAL 5 40 49 22 44.9 0.3 .
1 153 LEU 7 41 48 24 50.0 0.5 .
1 154 ILE 6 36 49 15 30.6 -0.5 .
1 155 THR 4 26 30 18 60.0 1.1 >sigma
1 156 ASP 4 18 19 10 52.6 0.7 .
1 157 SER 4 11 15 6 40.0 -0.0 .
1 158 GLY 3 7 9 3 33.3 -0.4 .
1 159 GLN 7 3 22 2 9.1 -1.7 >sigma
1 160 ARG 7 2 11 0 0.0 -2.2 >sigma
1 161 THR 4 5 11 3 27.3 -0.7 .
1 162 GLY 3 5 10 4 40.0 -0.0 .
1 163 THR 4 6 18 2 11.1 -1.6 >sigma
1 164 GLY 3 6 15 2 13.3 -1.5 >sigma
1 165 SER 4 16 12 6 50.0 0.5 .
1 166 ALA 3 23 25 15 60.0 1.1 >sigma
1 167 LEU 7 25 27 12 44.4 0.2 .
1 168 MET 6 19 19 12 63.2 1.2 >sigma
1 169 ALA 3 21 27 14 51.9 0.6 .
1 170 MET 6 26 50 18 36.0 -0.2 .
1 171 LYS 7 17 23 12 52.2 0.6 .
1 172 ASP 4 14 17 10 58.8 1.0 >sigma
1 173 ALA 3 14 30 9 30.0 -0.6 .
1 174 GLY 3 5 7 5 71.4 1.7 >sigma
1 175 VAL 5 7 19 5 26.3 -0.8 .
1 176 ASN 6 7 5 4 80.0 2.1 >sigma
1 177 THR 4 9 7 5 71.4 1.7 >sigma
1 178 TYR 6 8 9 6 66.7 1.4 >sigma
1 179 ARG 7 8 11 6 54.5 0.8 .
1 180 TRP 10 5 9 4 44.4 0.2 .
1 181 GLN 7 7 8 2 25.0 -0.8 .
1 182 GLY 3 7 9 3 33.3 -0.4 .
1 183 GLY 3 5 9 4 44.4 0.2 .
1 184 GLU 5 12 9 4 44.4 0.2 .
1 185 GLN 7 9 15 5 33.3 -0.4 .
1 186 ARG 7 15 19 5 26.3 -0.8 .
1 187 PRO 5 13 12 4 33.3 -0.4 .
1 188 ALA 3 10 13 5 38.5 -0.1 .
1 189 THR 4 10 10 5 50.0 0.5 .
stop_
save_
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