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 |
|
|
407700 |
1ydu   |
6443 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ydu
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 170
_NOE_completeness_stats.Total_atom_count 2703
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 943
_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 36.3
_NOE_completeness_stats.Constraint_unexpanded_count 1267
_NOE_completeness_stats.Constraint_count 1267
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1611
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 56
_NOE_completeness_stats.Constraint_surplus_count 29
_NOE_completeness_stats.Constraint_observed_count 1182
_NOE_completeness_stats.Constraint_expected_count 1586
_NOE_completeness_stats.Constraint_matched_count 576
_NOE_completeness_stats.Constraint_unmatched_count 606
_NOE_completeness_stats.Constraint_exp_nonobs_count 1010
_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 536 658 302 45.9 1.0 >sigma
medium-range 212 246 70 28.5 -0.6 .
long-range 434 682 204 29.9 -0.4 .
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 10 8 0 0 0 0 0 0 0 8 . 0 80.0 80.0
shell 2.00 2.50 178 94 0 0 0 0 0 0 1 93 . 0 52.8 54.3
shell 2.50 3.00 218 105 0 0 0 0 0 0 2 103 . 0 48.2 51.0
shell 3.00 3.50 416 167 0 0 0 0 1 0 0 166 . 0 40.1 45.5
shell 3.50 4.00 764 202 0 0 0 0 0 1 3 198 . 0 26.4 36.3
shell 4.00 4.50 1250 236 0 0 0 0 0 1 3 232 . 0 18.9 28.6
shell 4.50 5.00 1750 196 0 0 0 0 0 0 1 195 . 0 11.2 22.0
shell 5.00 5.50 2227 141 0 0 0 0 0 0 0 141 . 0 6.3 16.9
shell 5.50 6.00 2567 31 0 0 0 0 0 0 0 31 . 0 1.2 12.6
shell 6.00 6.50 2916 2 0 0 0 0 0 0 0 2 . 0 0.1 9.6
shell 6.50 7.00 3171 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 7.00 7.50 3391 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 7.50 8.00 3647 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 8.00 8.50 3935 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 8.50 9.00 4116 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
sums . . 30556 1182 0 0 0 0 1 2 10 1,169 . 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 SER 4 0 3 0 0.0 -1.3 >sigma
1 2 ASP 4 0 7 0 0.0 -1.3 >sigma
1 3 GLN 7 0 6 0 0.0 -1.3 >sigma
1 4 ILE 6 0 5 0 0.0 -1.3 >sigma
1 5 PHE 7 0 7 0 0.0 -1.3 >sigma
1 6 ASN 6 0 6 0 0.0 -1.3 >sigma
1 7 LYS 7 0 6 0 0.0 -1.3 >sigma
1 8 VAL 5 0 10 0 0.0 -1.3 >sigma
1 9 GLY 3 0 8 0 0.0 -1.3 >sigma
1 10 SER 4 0 6 0 0.0 -1.3 >sigma
1 11 TYR 6 0 5 0 0.0 -1.3 >sigma
1 12 TRP 10 0 6 0 0.0 -1.3 >sigma
1 13 LEU 7 0 7 0 0.0 -1.3 >sigma
1 14 GLY 3 0 7 0 0.0 -1.3 >sigma
1 15 GLN 7 0 6 0 0.0 -1.3 >sigma
1 16 LYS 7 0 6 0 0.0 -1.3 >sigma
1 17 ALA 3 0 6 0 0.0 -1.3 >sigma
1 18 ASN 6 0 6 0 0.0 -1.3 >sigma
1 19 LYS 7 0 6 0 0.0 -1.3 >sigma
1 20 GLN 7 0 7 0 0.0 -1.3 >sigma
1 21 PHE 7 0 6 0 0.0 -1.3 >sigma
1 22 ASP 4 0 6 0 0.0 -1.3 >sigma
1 23 SER 4 0 6 0 0.0 -1.3 >sigma
1 24 VAL 5 0 7 0 0.0 -1.3 >sigma
1 25 GLY 3 0 8 0 0.0 -1.3 >sigma
1 26 ASN 6 0 7 0 0.0 -1.3 >sigma
1 27 ASP 4 0 7 0 0.0 -1.3 >sigma
1 28 LEU 7 0 6 0 0.0 -1.3 >sigma
1 29 ASN 6 0 6 0 0.0 -1.3 >sigma
1 30 SER 4 0 7 0 0.0 -1.3 >sigma
1 31 VAL 5 0 9 0 0.0 -1.3 >sigma
1 32 SER 4 0 8 0 0.0 -1.3 >sigma
1 33 THR 4 0 7 0 0.0 -1.3 >sigma
1 34 SER 4 0 7 0 0.0 -1.3 >sigma
1 35 ILE 6 0 7 0 0.0 -1.3 >sigma
1 36 GLU 5 0 9 0 0.0 -1.3 >sigma
1 37 GLY 3 0 8 0 0.0 -1.3 >sigma
1 38 GLY 3 0 6 0 0.0 -1.3 >sigma
1 39 THR 4 0 7 0 0.0 -1.3 >sigma
1 40 LYS 7 0 9 0 0.0 -1.3 >sigma
1 41 TRP 10 0 9 0 0.0 -1.3 >sigma
1 42 LEU 7 0 8 0 0.0 -1.3 >sigma
1 43 VAL 5 0 9 0 0.0 -1.3 >sigma
1 44 ASN 6 0 8 0 0.0 -1.3 >sigma
1 45 LYS 7 0 8 0 0.0 -1.3 >sigma
1 46 ILE 6 0 10 0 0.0 -1.3 >sigma
1 47 LYS 7 0 10 0 0.0 -1.3 >sigma
1 48 GLY 3 0 8 0 0.0 -1.3 >sigma
1 49 LYS 7 0 8 0 0.0 -1.3 >sigma
1 50 MET 6 0 10 0 0.0 -1.3 >sigma
1 51 GLN 7 0 10 0 0.0 -1.3 >sigma
1 52 LYS 7 0 13 0 0.0 -1.3 >sigma
1 53 PRO 5 7 15 3 20.0 -0.5 .
1 54 LEU 7 23 20 7 35.0 0.1 .
1 55 PRO 5 22 23 10 43.5 0.5 .
1 56 GLU 5 17 21 8 38.1 0.3 .
1 57 LEU 7 18 19 8 42.1 0.4 .
1 58 LEU 7 28 37 11 29.7 -0.1 .
1 59 LYS 7 19 24 9 37.5 0.2 .
1 60 GLU 5 20 16 11 68.8 1.5 >sigma
1 61 TYR 6 19 21 9 42.9 0.5 .
1 62 ASP 4 17 16 7 43.8 0.5 .
1 63 LEU 7 33 53 17 32.1 0.0 .
1 64 PRO 5 18 31 8 25.8 -0.2 .
1 65 ILE 6 45 69 24 34.8 0.1 .
1 66 GLY 3 18 19 11 57.9 1.1 >sigma
1 67 ILE 6 38 52 18 34.6 0.1 .
1 68 PHE 7 17 30 7 23.3 -0.3 .
1 69 PRO 5 21 37 12 32.4 0.0 .
1 70 GLY 3 8 9 5 55.6 1.0 .
1 71 ASP 4 19 18 8 44.4 0.5 .
1 72 ALA 3 22 39 13 33.3 0.1 .
1 73 THR 4 29 37 14 37.8 0.3 .
1 74 ASN 6 33 32 10 31.3 -0.0 .
1 75 TYR 6 19 30 8 26.7 -0.2 .
1 76 GLU 5 16 16 7 43.8 0.5 .
1 77 PHE 7 12 17 4 23.5 -0.3 .
1 78 ASP 4 19 19 8 42.1 0.4 .
1 79 GLU 5 19 11 6 54.5 0.9 .
1 80 GLU 5 14 14 7 50.0 0.7 .
1 81 THR 4 21 25 11 44.0 0.5 .
1 82 LYS 7 17 13 6 46.2 0.6 .
1 83 LYS 7 17 29 10 34.5 0.1 .
1 84 LEU 7 37 54 22 40.7 0.4 .
1 85 THR 4 26 25 11 44.0 0.5 .
1 86 VAL 5 51 37 19 51.4 0.8 .
1 87 LEU 7 36 28 16 57.1 1.0 >sigma
1 88 ILE 6 33 50 19 38.0 0.3 .
1 89 PRO 5 26 31 14 45.2 0.6 .
1 90 SER 4 15 21 7 33.3 0.1 .
1 91 ILE 6 17 29 9 31.0 -0.0 .
1 92 CYS 4 26 17 13 76.5 1.8 >sigma
1 93 GLU 5 21 20 9 45.0 0.5 .
1 94 VAL 5 25 38 16 42.1 0.4 .
1 95 GLY 3 14 12 9 75.0 1.8 >sigma
1 96 TYR 6 15 11 5 45.5 0.6 .
1 97 LYS 7 13 11 6 54.5 0.9 .
1 98 ASP 4 14 12 6 50.0 0.7 .
1 99 SER 4 7 8 3 37.5 0.2 .
1 100 SER 4 6 10 3 30.0 -0.1 .
1 101 VAL 5 19 22 9 40.9 0.4 .
1 102 LEU 7 22 32 9 28.1 -0.1 .
1 103 LYS 7 29 39 12 30.8 -0.0 .
1 104 PHE 7 19 35 10 28.6 -0.1 .
1 105 THR 4 19 26 10 38.5 0.3 .
1 106 THR 4 14 17 8 47.1 0.6 .
1 107 THR 4 20 17 10 58.8 1.1 >sigma
1 108 VAL 5 32 36 15 41.7 0.4 .
1 109 THR 4 29 30 14 46.7 0.6 .
1 110 GLY 3 18 20 8 40.0 0.3 .
1 111 HIS 6 8 11 6 54.5 0.9 .
1 112 LEU 7 29 46 17 37.0 0.2 .
1 113 GLU 5 17 22 9 40.9 0.4 .
1 114 LYS 7 27 19 10 52.6 0.9 .
1 115 GLY 3 17 18 8 44.4 0.5 .
1 116 LYS 7 34 40 19 47.5 0.6 .
1 117 LEU 7 33 45 17 37.8 0.3 .
1 118 THR 4 28 22 15 68.2 1.5 >sigma
1 119 ASP 4 7 14 5 35.7 0.2 .
1 120 VAL 5 27 37 8 21.6 -0.4 .
1 121 GLU 5 18 15 7 46.7 0.6 .
1 122 GLY 3 15 12 6 50.0 0.7 .
1 123 ILE 6 20 42 8 19.0 -0.5 .
1 124 LYS 7 23 22 10 45.5 0.6 .
1 125 THR 4 28 28 13 46.4 0.6 .
1 126 LYS 7 33 36 16 44.4 0.5 .
1 127 VAL 5 27 35 16 45.7 0.6 .
1 128 MET 6 15 18 9 50.0 0.7 .
1 129 ILE 6 16 22 8 36.4 0.2 .
1 130 TRP 10 8 16 4 25.0 -0.3 .
1 131 VAL 5 14 24 8 33.3 0.1 .
1 132 LYS 7 21 17 11 64.7 1.3 >sigma
1 133 VAL 5 14 21 7 33.3 0.1 .
1 134 THR 4 17 24 9 37.5 0.2 .
1 135 SER 4 25 17 12 70.6 1.6 >sigma
1 136 ILE 6 26 39 13 33.3 0.1 .
1 137 SER 4 16 18 9 50.0 0.7 .
1 138 THR 4 17 33 11 33.3 0.1 .
1 139 ASP 4 20 12 10 83.3 2.1 >sigma
1 140 ALA 3 24 27 11 40.7 0.4 .
1 141 SER 4 16 18 9 50.0 0.7 .
1 142 LYS 7 18 17 9 52.9 0.9 .
1 143 VAL 5 25 37 14 37.8 0.3 .
1 144 TYR 6 13 25 7 28.0 -0.1 .
1 145 PHE 7 12 17 6 35.3 0.2 .
1 146 THR 4 8 10 3 30.0 -0.1 .
1 147 ALA 3 20 24 11 45.8 0.6 .
1 148 GLY 3 10 7 7 100.0 2.8 >sigma
1 149 MET 6 12 6 6 100.0 2.8 >sigma
1 150 LYS 7 28 26 17 65.4 1.4 >sigma
1 151 LYS 7 16 15 10 66.7 1.4 >sigma
1 152 SER 4 8 11 5 45.5 0.6 .
1 153 ARG 7 12 15 7 46.7 0.6 .
1 154 SER 4 16 17 9 52.9 0.9 .
1 155 ARG 7 20 35 10 28.6 -0.1 .
1 156 ASP 4 16 14 8 57.1 1.0 >sigma
1 157 ALA 3 13 17 8 47.1 0.6 .
1 158 TYR 6 11 18 4 22.2 -0.4 .
1 159 GLY 3 22 21 8 38.1 0.3 .
1 160 VAL 5 30 38 11 28.9 -0.1 .
1 161 GLN 7 12 15 7 46.7 0.6 .
1 162 ARG 7 19 20 12 60.0 1.2 >sigma
1 163 ASN 6 8 10 5 50.0 0.7 .
1 164 GLY 3 11 13 7 53.8 0.9 .
1 165 LEU 7 14 5 4 80.0 2.0 >sigma
1 166 ARG 7 36 37 16 43.2 0.5 .
1 167 VAL 5 27 15 9 60.0 1.2 >sigma
1 168 ASP 4 15 21 7 33.3 0.1 .
1 169 LYS 7 17 10 9 90.0 2.4 >sigma
1 170 PHE 7 7 6 6 100.0 2.8 >sigma
stop_
save_
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