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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432709 |
2jsw   |
15411 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jsw
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 2743
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 956
_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 32.5
_NOE_completeness_stats.Constraint_unexpanded_count 2600
_NOE_completeness_stats.Constraint_count 3044
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2773
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 65
_NOE_completeness_stats.Constraint_intraresidue_count 1315
_NOE_completeness_stats.Constraint_surplus_count 232
_NOE_completeness_stats.Constraint_observed_count 1432
_NOE_completeness_stats.Constraint_expected_count 2574
_NOE_completeness_stats.Constraint_matched_count 837
_NOE_completeness_stats.Constraint_unmatched_count 595
_NOE_completeness_stats.Constraint_exp_nonobs_count 1737
_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 691 906 492 54.3 0.8 .
medium-range 618 757 287 37.9 0.2 .
long-range 123 911 58 6.4 -1.0 .
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 30 3 1 2 0 0 0 0 0 0 . 0 10.0 10.0
shell 2.00 2.50 208 71 4 13 24 19 4 4 3 0 . 0 34.1 31.1
shell 2.50 3.00 550 255 0 14 113 82 31 13 1 0 . 1 46.4 41.8
shell 3.00 3.50 639 206 0 0 22 67 52 35 21 4 . 5 32.2 37.5
shell 3.50 4.00 1147 302 0 0 4 45 75 76 50 19 . 33 26.3 32.5
shell 4.00 4.50 1697 236 0 0 0 1 15 33 72 38 . 77 13.9 25.1
shell 4.50 5.00 2468 184 0 0 0 0 2 12 36 24 . 110 7.5 18.7
shell 5.00 5.50 3037 135 0 0 0 0 0 2 7 11 . 115 4.4 14.2
shell 5.50 6.00 3336 34 0 0 0 0 1 0 1 3 . 29 1.0 10.9
shell 6.00 6.50 3619 5 0 0 0 0 0 0 1 1 . 3 0.1 8.6
shell 6.50 7.00 3971 1 0 0 0 0 0 0 0 0 . 1 0.0 6.9
shell 7.00 7.50 4254 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 7.50 8.00 4824 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.00 8.50 5250 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 5406 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
sums . . 40436 1432 5 29 163 214 180 175 192 100 . 374 . .
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 -2.0 >sigma
1 2 ILE 6 0 7 0 0.0 -2.0 >sigma
1 3 ASP 4 6 14 5 35.7 -0.2 .
1 4 PRO 5 8 12 6 50.0 0.6 .
1 5 PHE 7 11 16 10 62.5 1.2 >sigma
1 6 THR 4 8 11 7 63.6 1.3 >sigma
1 7 ASP 4 19 22 12 54.5 0.8 .
1 8 PRO 5 22 39 15 38.5 -0.0 .
1 9 THR 4 17 35 9 25.7 -0.7 .
1 10 VAL 5 18 30 12 40.0 0.1 .
1 11 ILE 6 19 30 12 40.0 0.1 .
1 12 ALA 3 10 31 6 19.4 -1.0 >sigma
1 13 GLU 5 12 24 8 33.3 -0.3 .
1 14 ASN 6 18 21 9 42.9 0.2 .
1 15 GLU 5 14 24 6 25.0 -0.7 .
1 16 LEU 7 16 52 11 21.2 -0.9 .
1 17 LEU 7 11 23 8 34.8 -0.2 .
1 18 GLY 3 11 13 8 61.5 1.2 >sigma
1 19 ALA 3 10 24 4 16.7 -1.2 >sigma
1 20 ALA 3 6 37 4 10.8 -1.5 >sigma
1 21 ALA 3 6 15 3 20.0 -1.0 .
1 22 ALA 3 4 17 2 11.8 -1.4 >sigma
1 23 ILE 6 16 56 9 16.1 -1.2 >sigma
1 24 GLU 5 16 27 8 29.6 -0.5 .
1 25 ALA 3 12 21 10 47.6 0.5 .
1 26 ALA 3 16 27 8 29.6 -0.5 .
1 27 ALA 3 12 29 8 27.6 -0.6 .
1 28 LYS 7 15 24 11 45.8 0.4 .
1 29 LYS 7 10 21 8 38.1 -0.0 .
1 30 LEU 7 16 54 11 20.4 -1.0 .
1 31 GLU 5 11 23 9 39.1 0.0 .
1 32 GLN 7 13 16 9 56.3 0.9 .
1 33 LEU 7 18 45 11 24.4 -0.7 .
1 34 LYS 7 12 12 7 58.3 1.0 >sigma
1 35 PRO 5 9 20 7 35.0 -0.2 .
1 36 ARG 7 9 7 7 100.0 3.2 >sigma
1 37 ALA 3 9 7 5 71.4 1.7 >sigma
1 38 LYS 7 10 9 4 44.4 0.3 .
1 39 PRO 5 9 7 4 57.1 0.9 .
1 40 LYS 7 8 6 4 66.7 1.4 >sigma
1 41 GLU 5 8 8 6 75.0 1.9 >sigma
1 42 ALA 3 6 6 5 83.3 2.3 >sigma
1 43 ASP 4 5 5 4 80.0 2.1 >sigma
1 44 GLU 5 8 9 7 77.8 2.0 >sigma
1 45 SER 4 9 6 6 100.0 3.2 >sigma
1 46 LEU 7 12 13 9 69.2 1.6 >sigma
1 47 ASN 6 16 17 10 58.8 1.0 >sigma
1 48 PHE 7 24 52 15 28.8 -0.5 .
1 49 GLU 5 25 29 14 48.3 0.5 .
1 50 GLU 5 25 27 12 44.4 0.3 .
1 51 GLN 7 27 28 14 50.0 0.6 .
1 52 ILE 6 30 61 17 27.9 -0.6 .
1 53 LEU 7 20 56 14 25.0 -0.7 .
1 54 GLU 5 23 24 14 58.3 1.0 >sigma
1 55 ALA 3 15 34 10 29.4 -0.5 .
1 56 ALA 3 13 34 8 23.5 -0.8 .
1 57 LYS 7 15 43 10 23.3 -0.8 .
1 58 SER 4 16 17 10 58.8 1.0 >sigma
1 59 ILE 6 20 65 14 21.5 -0.9 .
1 60 ALA 3 11 28 7 25.0 -0.7 .
1 61 ALA 3 9 16 5 31.3 -0.4 .
1 62 ALA 3 7 27 5 18.5 -1.1 >sigma
1 63 THR 4 18 38 11 28.9 -0.5 .
1 64 SER 4 6 24 4 16.7 -1.2 >sigma
1 65 ALA 3 11 18 7 38.9 -0.0 .
1 66 LEU 7 13 77 11 14.3 -1.3 >sigma
1 67 VAL 5 19 49 9 18.4 -1.1 >sigma
1 68 LYS 7 12 28 10 35.7 -0.2 .
1 69 ALA 3 12 28 8 28.6 -0.5 .
1 70 ALA 3 6 35 4 11.4 -1.4 >sigma
1 71 SER 4 15 25 8 32.0 -0.4 .
1 72 ALA 3 11 17 7 41.2 0.1 .
1 73 ALA 3 7 28 5 17.9 -1.1 >sigma
1 74 GLN 7 23 42 14 33.3 -0.3 .
1 75 ARG 7 19 20 12 60.0 1.1 >sigma
1 76 GLU 5 13 23 11 47.8 0.5 .
1 77 LEU 7 11 48 7 14.6 -1.3 >sigma
1 78 VAL 5 11 39 8 20.5 -1.0 .
1 79 ALA 3 10 17 8 47.1 0.4 .
1 80 GLN 7 9 17 7 41.2 0.1 .
1 81 GLY 3 12 14 10 71.4 1.7 >sigma
1 82 LYS 7 5 22 5 22.7 -0.8 .
1 83 VAL 5 13 43 6 14.0 -1.3 >sigma
1 84 GLY 3 7 18 6 33.3 -0.3 .
1 85 ALA 3 7 23 4 17.4 -1.1 >sigma
1 86 ILE 6 9 28 6 21.4 -0.9 .
1 87 PRO 5 9 23 7 30.4 -0.4 .
1 88 ALA 3 4 14 4 28.6 -0.5 .
1 89 ASN 6 11 21 9 42.9 0.2 .
1 90 ALA 3 8 25 6 24.0 -0.8 .
1 91 LEU 7 9 12 5 41.7 0.1 .
1 92 ASP 4 10 15 8 53.3 0.7 .
1 93 ASP 4 17 26 14 53.8 0.8 .
1 94 GLY 3 18 17 11 64.7 1.3 >sigma
1 95 GLN 7 19 14 9 64.3 1.3 >sigma
1 96 TRP 10 54 63 28 44.4 0.3 .
1 97 SER 4 25 27 13 48.1 0.5 .
1 98 GLN 7 21 18 12 66.7 1.4 >sigma
1 99 GLY 3 17 12 8 66.7 1.4 >sigma
1 100 LEU 7 29 49 11 22.4 -0.9 .
1 101 ILE 6 22 48 13 27.1 -0.6 .
1 102 SER 4 18 15 10 66.7 1.4 >sigma
1 103 ALA 3 24 26 11 42.3 0.2 .
1 104 ALA 3 15 32 7 21.9 -0.9 .
1 105 ARG 7 17 24 8 33.3 -0.3 .
1 106 MET 6 30 26 15 57.7 1.0 .
1 107 VAL 5 21 58 12 20.7 -0.9 .
1 108 ALA 3 11 27 5 18.5 -1.1 >sigma
1 109 ALA 3 10 17 8 47.1 0.4 .
1 110 ALA 3 16 26 9 34.6 -0.2 .
1 111 THR 4 13 38 7 18.4 -1.1 >sigma
1 112 ASN 6 16 21 10 47.6 0.5 .
1 113 ASN 6 25 17 13 76.5 1.9 >sigma
1 114 LEU 7 23 60 13 21.7 -0.9 .
1 115 CYS 4 19 23 10 43.5 0.2 .
1 116 GLU 5 16 16 11 68.8 1.5 >sigma
1 117 ALA 3 12 26 4 15.4 -1.2 >sigma
1 118 ALA 3 15 33 6 18.2 -1.1 >sigma
1 119 ASN 6 16 27 11 40.7 0.1 .
1 120 ALA 3 16 21 9 42.9 0.2 .
1 121 ALA 3 9 31 6 19.4 -1.0 >sigma
1 122 VAL 5 13 55 10 18.2 -1.1 >sigma
1 123 GLN 7 18 21 9 42.9 0.2 .
1 124 GLY 3 12 9 5 55.6 0.9 .
1 125 HIS 6 14 12 7 58.3 1.0 >sigma
1 126 ALA 3 8 14 5 35.7 -0.2 .
1 127 SER 4 17 18 9 50.0 0.6 .
1 128 GLN 7 16 33 11 33.3 -0.3 .
1 129 GLU 5 18 14 12 85.7 2.4 >sigma
1 130 LYS 7 18 33 15 45.5 0.3 .
1 131 LEU 7 19 57 11 19.3 -1.0 >sigma
1 132 ILE 6 19 53 10 18.9 -1.0 >sigma
1 133 SER 4 20 15 10 66.7 1.4 >sigma
1 134 SER 4 9 21 6 28.6 -0.5 .
1 135 ALA 3 15 39 7 17.9 -1.1 >sigma
1 136 LYS 7 22 30 10 33.3 -0.3 .
1 137 GLN 7 21 17 9 52.9 0.7 .
1 138 VAL 5 20 58 12 20.7 -0.9 .
1 139 ALA 3 17 35 10 28.6 -0.5 .
1 140 ALA 3 10 13 5 38.5 -0.0 .
1 141 SER 4 27 24 11 45.8 0.4 .
1 142 THR 4 21 53 15 28.3 -0.5 .
1 143 ALA 3 18 27 10 37.0 -0.1 .
1 144 GLN 7 26 25 11 44.0 0.3 .
1 145 LEU 7 21 73 13 17.8 -1.1 >sigma
1 146 LEU 7 22 61 13 21.3 -0.9 .
1 147 VAL 5 14 32 10 31.3 -0.4 .
1 148 ALA 3 8 23 5 21.7 -0.9 .
1 149 CYS 4 22 24 11 45.8 0.4 .
1 150 LYS 7 12 26 9 34.6 -0.2 .
1 151 VAL 5 17 30 11 36.7 -0.1 .
1 152 LYS 7 19 44 11 25.0 -0.7 .
1 153 ALA 3 11 25 5 20.0 -1.0 .
1 154 ASP 4 9 11 5 45.5 0.3 .
1 155 GLN 7 9 12 7 58.3 1.0 >sigma
1 156 ASP 4 10 11 6 54.5 0.8 .
1 157 SER 4 22 21 13 61.9 1.2 >sigma
1 158 GLU 5 7 12 6 50.0 0.6 .
1 159 ALA 3 11 22 7 31.8 -0.4 .
1 160 MET 6 22 37 13 35.1 -0.2 .
1 161 LYS 7 24 21 12 57.1 0.9 .
1 162 ARG 7 11 19 7 36.8 -0.1 .
1 163 LEU 7 15 64 7 10.9 -1.4 >sigma
1 164 GLN 7 23 29 14 48.3 0.5 .
1 165 ALA 3 19 18 12 66.7 1.4 >sigma
1 166 ALA 3 11 29 6 20.7 -0.9 .
1 167 GLY 3 24 31 9 29.0 -0.5 .
1 168 ASN 6 29 20 17 85.0 2.4 >sigma
1 169 ALA 3 17 22 9 40.9 0.1 .
1 170 VAL 5 26 58 11 19.0 -1.0 >sigma
1 171 LYS 7 26 30 15 50.0 0.6 .
1 172 ARG 7 27 18 13 72.2 1.7 >sigma
1 173 ALA 3 19 31 10 32.3 -0.3 .
1 174 SER 4 14 34 6 17.6 -1.1 >sigma
1 175 ASP 4 23 20 11 55.0 0.8 .
1 176 ASN 6 24 23 14 60.9 1.1 >sigma
1 177 LEU 7 24 62 9 14.5 -1.3 >sigma
1 178 VAL 5 27 47 13 27.7 -0.6 .
1 179 LYS 7 23 32 14 43.8 0.3 .
1 180 ALA 3 19 32 9 28.1 -0.6 .
1 181 ALA 3 16 40 6 15.0 -1.2 >sigma
1 182 GLN 7 20 34 10 29.4 -0.5 .
1 183 LYS 7 15 30 7 23.3 -0.8 .
1 184 ALA 3 13 24 7 29.2 -0.5 .
1 185 ALA 3 9 22 4 18.2 -1.1 >sigma
1 186 ALA 3 5 9 4 44.4 0.3 .
1 187 PHE 7 8 17 4 23.5 -0.8 .
1 188 GLU 5 9 6 4 66.7 1.4 >sigma
1 189 ASP 4 5 2 1 50.0 0.6 .
stop_
save_
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