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 |
|
|
370945 |
1bzf   |
4262 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1bzf
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 22
_NOE_completeness_stats.Residue_count 163
_NOE_completeness_stats.Total_atom_count 2608
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 887
_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 44.3
_NOE_completeness_stats.Constraint_unexpanded_count 1963
_NOE_completeness_stats.Constraint_count 1992
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2331
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 141
_NOE_completeness_stats.Constraint_intraresidue_count 297
_NOE_completeness_stats.Constraint_surplus_count 20
_NOE_completeness_stats.Constraint_observed_count 1534
_NOE_completeness_stats.Constraint_expected_count 2314
_NOE_completeness_stats.Constraint_matched_count 1026
_NOE_completeness_stats.Constraint_unmatched_count 508
_NOE_completeness_stats.Constraint_exp_nonobs_count 1288
_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 529 680 399 58.7 1.0 >sigma
medium-range 315 455 186 40.9 -0.4 .
long-range 690 1179 441 37.4 -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 38 21 0 7 1 5 0 6 0 2 . 0 55.3 55.3
shell 2.00 2.50 287 212 0 24 58 56 8 39 1 24 . 2 73.9 71.7
shell 2.50 3.00 434 255 0 5 13 97 12 87 3 32 . 6 58.8 64.3
shell 3.00 3.50 575 260 0 0 1 43 32 92 7 74 . 11 45.2 56.1
shell 3.50 4.00 980 278 0 0 1 1 30 85 22 110 . 29 28.4 44.3
shell 4.00 4.50 1601 286 0 1 0 0 1 82 5 161 . 36 17.9 33.5
shell 4.50 5.00 2100 133 0 0 0 1 0 5 8 80 . 39 6.3 24.0
shell 5.00 5.50 2519 66 0 0 0 0 0 1 0 35 . 30 2.6 17.7
shell 5.50 6.00 2879 15 0 0 0 1 0 2 0 2 . 10 0.5 13.4
shell 6.00 6.50 3123 3 0 1 0 0 0 1 0 1 . 0 0.1 10.5
shell 6.50 7.00 3640 3 0 0 0 1 0 0 0 0 . 2 0.1 8.4
shell 7.00 7.50 3851 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 7.50 8.00 4326 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.00 8.50 4648 1 0 0 0 1 0 0 0 0 . 0 0.0 4.9
shell 8.50 9.00 5038 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 36039 1533 0 38 74 206 83 400 46 521 . 165 . .
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 12 32 12 37.5 -0.5 .
1 2 ALA 3 16 26 13 50.0 0.3 .
1 3 PHE 7 64 75 45 60.0 0.9 .
1 4 LEU 7 35 47 23 48.9 0.2 .
1 5 TRP 10 59 66 40 60.6 0.9 .
1 6 ALA 3 18 16 12 75.0 1.8 >sigma
1 7 GLN 7 35 40 20 50.0 0.3 .
1 8 ASP 4 26 32 16 50.0 0.3 .
1 9 ARG 7 12 17 6 35.3 -0.7 .
1 10 ASP 4 6 20 4 20.0 -1.6 >sigma
1 11 GLY 3 11 8 6 75.0 1.8 >sigma
1 12 LEU 7 31 55 22 40.0 -0.4 .
1 13 ILE 6 32 50 18 36.0 -0.6 .
1 14 GLY 3 15 21 7 33.3 -0.8 .
1 15 LYS 7 19 43 12 27.9 -1.1 >sigma
1 16 ASP 4 13 13 6 46.2 0.0 .
1 17 GLY 3 8 7 5 71.4 1.6 >sigma
1 18 HIS 6 13 14 6 42.9 -0.2 .
1 19 LEU 7 12 32 8 25.0 -1.3 >sigma
1 20 PRO 5 11 46 10 21.7 -1.5 >sigma
1 21 TRP 10 60 66 39 59.1 0.8 .
1 22 HIS 6 14 15 8 53.3 0.5 .
1 23 LEU 7 33 59 25 42.4 -0.2 .
1 24 PRO 5 15 23 9 39.1 -0.4 .
1 25 ASP 4 10 21 9 42.9 -0.2 .
1 26 ASP 4 28 27 19 70.4 1.5 >sigma
1 27 LEU 7 25 24 16 66.7 1.3 >sigma
1 28 HIS 6 18 18 13 72.2 1.6 >sigma
1 29 TYR 6 35 25 19 76.0 1.9 >sigma
1 30 PHE 7 40 39 25 64.1 1.1 >sigma
1 31 ARG 7 15 24 11 45.8 0.0 .
1 32 ALA 3 14 19 10 52.6 0.4 .
1 33 GLN 7 18 22 9 40.9 -0.3 .
1 34 THR 4 12 28 8 28.6 -1.1 >sigma
1 35 VAL 5 17 30 11 36.7 -0.6 .
1 36 GLY 3 9 11 6 54.5 0.5 .
1 37 LYS 7 7 36 7 19.4 -1.6 >sigma
1 38 ILE 6 23 53 17 32.1 -0.9 .
1 39 MET 6 25 47 16 34.0 -0.7 .
1 40 VAL 5 16 52 12 23.1 -1.4 >sigma
1 41 VAL 5 42 51 29 56.9 0.7 .
1 42 GLY 3 10 23 9 39.1 -0.4 .
1 43 ARG 7 18 26 10 38.5 -0.5 .
1 44 ARG 7 12 14 11 78.6 2.0 >sigma
1 45 THR 4 17 32 12 37.5 -0.5 .
1 46 TYR 6 40 50 26 52.0 0.4 .
1 47 GLU 5 19 21 14 66.7 1.3 >sigma
1 48 SER 4 13 14 10 71.4 1.6 >sigma
1 49 PHE 7 33 44 24 54.5 0.5 .
1 50 PRO 5 7 13 7 53.8 0.5 .
1 51 LYS 7 8 11 7 63.6 1.1 >sigma
1 52 ARG 7 8 26 6 23.1 -1.4 >sigma
1 53 PRO 5 4 16 3 18.8 -1.7 >sigma
1 54 LEU 7 28 50 20 40.0 -0.4 .
1 55 PRO 5 6 12 6 50.0 0.3 .
1 56 GLU 5 8 17 5 29.4 -1.0 >sigma
1 57 ARG 7 20 63 14 22.2 -1.5 >sigma
1 58 THR 4 12 23 7 30.4 -1.0 .
1 59 ASN 6 22 34 14 41.2 -0.3 .
1 60 VAL 5 21 55 12 21.8 -1.5 >sigma
1 61 VAL 5 37 45 27 60.0 0.9 .
1 62 LEU 7 19 53 15 28.3 -1.1 >sigma
1 63 THR 4 15 23 8 34.8 -0.7 .
1 64 HIS 6 3 8 2 25.0 -1.3 >sigma
1 65 GLN 7 3 14 2 14.3 -2.0 >sigma
1 66 GLU 5 7 7 5 71.4 1.6 >sigma
1 67 ASP 4 7 11 6 54.5 0.5 .
1 68 TYR 6 33 31 17 54.8 0.6 .
1 69 GLN 7 9 9 4 44.4 -0.1 .
1 70 ALA 3 18 19 11 57.9 0.8 .
1 71 GLN 7 6 5 4 80.0 2.1 >sigma
1 72 GLY 3 3 6 3 50.0 0.3 .
1 73 ALA 3 15 19 9 47.4 0.1 .
1 74 VAL 5 13 31 7 22.6 -1.4 >sigma
1 75 VAL 5 21 27 12 44.4 -0.1 .
1 76 VAL 5 18 49 13 26.5 -1.2 >sigma
1 77 HIS 6 23 22 17 77.3 2.0 >sigma
1 78 ASP 4 17 18 11 61.1 1.0 .
1 79 VAL 5 21 32 14 43.8 -0.1 .
1 80 ALA 3 14 17 9 52.9 0.4 .
1 81 ALA 3 18 24 12 50.0 0.3 .
1 82 VAL 5 30 53 21 39.6 -0.4 .
1 83 PHE 7 18 35 16 45.7 -0.0 .
1 84 ALA 3 21 18 13 72.2 1.6 >sigma
1 85 TYR 6 27 33 19 57.6 0.7 .
1 86 ALA 3 24 23 14 60.9 0.9 .
1 87 LYS 7 11 15 9 60.0 0.9 .
1 88 GLN 7 11 15 7 46.7 0.1 .
1 89 HIS 6 15 24 11 45.8 0.0 .
1 90 PRO 5 1 10 1 10.0 -2.2 >sigma
1 91 ASP 4 5 11 5 45.5 -0.0 .
1 92 GLN 7 12 29 8 27.6 -1.1 >sigma
1 93 GLU 5 7 25 5 20.0 -1.6 >sigma
1 94 LEU 7 18 48 14 29.2 -1.0 >sigma
1 95 VAL 5 15 37 9 24.3 -1.3 >sigma
1 96 ILE 6 40 65 28 43.1 -0.2 .
1 97 ALA 3 16 25 11 44.0 -0.1 .
1 98 GLY 3 12 24 8 33.3 -0.8 .
1 99 GLY 3 7 20 4 20.0 -1.6 >sigma
1 100 ALA 3 12 19 8 42.1 -0.2 .
1 101 GLN 7 5 17 5 29.4 -1.0 >sigma
1 102 ILE 6 20 60 14 23.3 -1.4 >sigma
1 103 PHE 7 49 65 35 53.8 0.5 .
1 104 THR 4 17 26 12 46.2 0.0 .
1 105 ALA 3 15 19 14 73.7 1.7 >sigma
1 106 PHE 7 54 67 34 50.7 0.3 .
1 107 LYS 7 24 34 15 44.1 -0.1 .
1 108 ASP 4 14 9 8 88.9 2.7 >sigma
1 109 ASP 4 14 15 7 46.7 0.1 .
1 110 VAL 5 28 43 18 41.9 -0.2 .
1 111 ASP 4 18 17 12 70.6 1.5 >sigma
1 112 THR 4 21 29 15 51.7 0.4 .
1 113 LEU 7 52 63 33 52.4 0.4 .
1 114 LEU 7 30 52 20 38.5 -0.5 .
1 115 VAL 5 30 46 21 45.7 -0.0 .
1 116 THR 4 30 29 23 79.3 2.1 >sigma
1 117 ARG 7 11 26 7 26.9 -1.2 >sigma
1 118 LEU 7 41 56 31 55.4 0.6 .
1 119 ALA 3 14 17 10 58.8 0.8 .
1 120 GLY 3 14 19 10 52.6 0.4 .
1 121 SER 4 12 14 6 42.9 -0.2 .
1 122 PHE 7 29 44 21 47.7 0.1 .
1 123 GLU 5 5 9 4 44.4 -0.1 .
1 124 GLY 3 11 25 9 36.0 -0.6 .
1 125 ASP 4 14 15 10 66.7 1.3 >sigma
1 126 THR 4 18 18 11 61.1 1.0 .
1 127 LYS 7 14 19 8 42.1 -0.2 .
1 128 MET 6 31 46 20 43.5 -0.1 .
1 129 ILE 6 17 41 11 26.8 -1.2 >sigma
1 130 PRO 5 3 8 1 12.5 -2.1 >sigma
1 131 LEU 7 29 38 19 50.0 0.3 .
1 132 ASN 6 11 12 5 41.7 -0.3 .
1 133 TRP 10 40 42 22 52.4 0.4 .
1 134 ASP 4 10 11 7 63.6 1.1 >sigma
1 135 ASP 4 10 11 7 63.6 1.1 >sigma
1 136 PHE 7 43 49 25 51.0 0.3 .
1 137 THR 4 19 16 12 75.0 1.8 >sigma
1 138 LYS 7 20 38 14 36.8 -0.6 .
1 139 VAL 5 12 29 9 31.0 -0.9 .
1 140 SER 4 10 18 8 44.4 -0.1 .
1 141 SER 4 5 17 3 17.6 -1.7 >sigma
1 142 ARG 7 7 15 6 40.0 -0.4 .
1 143 THR 4 8 16 7 43.8 -0.1 .
1 144 VAL 5 13 27 9 33.3 -0.8 .
1 145 GLU 5 9 14 6 42.9 -0.2 .
1 146 ASP 4 16 18 8 44.4 -0.1 .
1 147 THR 4 6 7 4 57.1 0.7 .
1 148 ASN 6 14 21 8 38.1 -0.5 .
1 149 PRO 5 3 11 3 27.3 -1.1 >sigma
1 150 ALA 3 13 23 10 43.5 -0.1 .
1 151 LEU 7 23 38 14 36.8 -0.6 .
1 152 THR 4 17 23 11 47.8 0.1 .
1 153 HIS 6 41 40 27 67.5 1.3 >sigma
1 154 THR 4 20 28 15 53.6 0.5 .
1 155 TYR 6 30 33 18 54.5 0.5 .
1 156 GLU 5 16 32 12 37.5 -0.5 .
1 157 VAL 5 13 35 8 22.9 -1.4 >sigma
1 158 TRP 10 57 62 37 59.7 0.9 .
1 159 GLN 7 21 29 14 48.3 0.2 .
1 160 LYS 7 18 23 10 43.5 -0.1 .
1 161 LYS 7 5 8 3 37.5 -0.5 .
1 162 ALA 3 2 3 1 33.3 -0.8 .
stop_
save_
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