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 |
|
|
654205 |
6zle   |
34526 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6zle
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 157
_NOE_completeness_stats.Total_atom_count 2564
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 921
_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 45.3
_NOE_completeness_stats.Constraint_unexpanded_count 2749
_NOE_completeness_stats.Constraint_count 2749
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2453
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 634
_NOE_completeness_stats.Constraint_surplus_count 156
_NOE_completeness_stats.Constraint_observed_count 1959
_NOE_completeness_stats.Constraint_expected_count 2321
_NOE_completeness_stats.Constraint_matched_count 1052
_NOE_completeness_stats.Constraint_unmatched_count 907
_NOE_completeness_stats.Constraint_exp_nonobs_count 1269
_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 609 836 355 42.5 -1.0 >sigma
medium-range 747 725 341 47.0 0.5 .
long-range 603 760 356 46.8 0.5 .
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 23 20 0 3 7 2 7 1 0 0 . 0 87.0 87.0
shell 2.00 2.50 199 142 0 7 39 56 30 9 1 0 . 0 71.4 73.0
shell 2.50 3.00 421 271 0 3 50 147 49 21 1 0 . 0 64.4 67.3
shell 3.00 3.50 632 273 0 0 27 99 90 44 12 1 . 0 43.2 55.4
shell 3.50 4.00 1046 346 0 0 4 55 158 96 23 10 . 0 33.1 45.3
shell 4.00 4.50 1563 387 0 0 1 7 93 186 77 23 . 0 24.8 37.0
shell 4.50 5.00 2183 294 0 0 0 0 14 99 141 40 . 0 13.5 28.6
shell 5.00 5.50 2733 168 0 0 0 0 3 18 68 79 . 0 6.1 21.6
shell 5.50 6.00 3345 54 0 0 0 0 1 2 20 31 . 0 1.6 16.1
shell 6.00 6.50 3515 4 0 0 0 0 0 0 3 1 . 0 0.1 12.5
shell 6.50 7.00 3948 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 7.00 7.50 4271 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 7.50 8.00 4778 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.00 8.50 5235 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.50 9.00 5465 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 39357 1959 0 13 128 366 445 476 346 185 . 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 GLY 3 0 2 0 0.0 -2.4 >sigma
1 2 SER 4 3 7 1 14.3 -1.6 >sigma
1 3 PRO 5 10 22 4 18.2 -1.4 >sigma
1 4 GLY 3 4 15 2 13.3 -1.7 >sigma
1 5 GLU 5 7 14 5 35.7 -0.4 .
1 6 ASN 6 27 28 16 57.1 0.8 .
1 7 LEU 7 36 49 22 44.9 0.1 .
1 8 LYS 7 27 33 16 48.5 0.3 .
1 9 HIS 6 29 27 14 51.9 0.5 .
1 10 ILE 6 40 57 24 42.1 -0.1 .
1 11 ILE 6 44 53 28 52.8 0.5 .
1 12 THR 4 22 19 13 68.4 1.4 >sigma
1 13 LEU 7 45 51 26 51.0 0.4 .
1 14 GLY 3 26 30 17 56.7 0.8 .
1 15 GLN 7 35 34 21 61.8 1.1 >sigma
1 16 VAL 5 27 34 16 47.1 0.2 .
1 17 ILE 6 55 67 35 52.2 0.5 .
1 18 HIS 6 42 35 23 65.7 1.3 >sigma
1 19 LYS 7 26 25 14 56.0 0.7 .
1 20 ARG 7 22 38 12 31.6 -0.6 .
1 21 CYS 4 28 26 14 53.8 0.6 .
1 22 GLU 5 21 15 10 66.7 1.3 >sigma
1 23 GLU 5 12 16 5 31.3 -0.7 .
1 24 MET 6 49 56 23 41.1 -0.1 .
1 25 LYS 7 19 18 10 55.6 0.7 .
1 26 TYR 6 53 56 30 53.6 0.6 .
1 27 CYS 4 19 18 7 38.9 -0.2 .
1 28 LYS 7 30 72 15 20.8 -1.3 >sigma
1 29 LYS 7 12 23 7 30.4 -0.7 .
1 30 GLN 7 15 29 9 31.0 -0.7 .
1 31 CYS 4 12 22 7 31.8 -0.6 .
1 32 ARG 7 12 26 8 30.8 -0.7 .
1 33 ARG 7 8 16 5 31.3 -0.7 .
1 34 LEU 7 49 57 28 49.1 0.3 .
1 35 GLY 3 31 27 18 66.7 1.3 >sigma
1 36 HIS 6 25 24 13 54.2 0.6 .
1 37 ARG 7 13 17 4 23.5 -1.1 >sigma
1 38 VAL 5 43 64 26 40.6 -0.1 .
1 39 LEU 7 72 60 39 65.0 1.2 >sigma
1 40 GLY 3 12 18 5 27.8 -0.9 .
1 41 LEU 7 56 52 25 48.1 0.3 .
1 42 ILE 6 58 72 32 44.4 0.1 .
1 43 LYS 7 26 34 13 38.2 -0.3 .
1 44 PRO 5 28 31 20 64.5 1.2 >sigma
1 45 LEU 7 48 46 25 54.3 0.6 .
1 46 GLU 5 21 22 13 59.1 0.9 .
1 47 MET 6 11 16 6 37.5 -0.3 .
1 48 LEU 7 16 34 9 26.5 -0.9 .
1 49 GLN 7 37 47 26 55.3 0.7 .
1 50 ASP 4 10 14 3 21.4 -1.2 >sigma
1 51 GLN 7 19 17 7 41.2 -0.1 .
1 52 GLY 3 5 9 2 22.2 -1.2 >sigma
1 53 LYS 7 9 11 1 9.1 -1.9 >sigma
1 54 ARG 7 9 9 3 33.3 -0.5 .
1 55 SER 4 13 9 6 66.7 1.3 >sigma
1 56 VAL 5 9 9 6 66.7 1.3 >sigma
1 57 PRO 5 8 26 7 26.9 -0.9 .
1 58 SER 4 5 16 4 25.0 -1.0 >sigma
1 59 GLU 5 8 10 3 30.0 -0.7 .
1 60 LYS 7 12 24 10 41.7 -0.1 .
1 61 LEU 7 23 43 16 37.2 -0.3 .
1 62 THR 4 34 27 19 70.4 1.5 >sigma
1 63 THR 4 23 24 15 62.5 1.1 >sigma
1 64 ALA 3 32 31 19 61.3 1.0 >sigma
1 65 MET 6 54 44 30 68.2 1.4 >sigma
1 66 ASN 6 29 29 16 55.2 0.7 .
1 67 ARG 7 27 46 15 32.6 -0.6 .
1 68 PHE 7 53 65 31 47.7 0.3 .
1 69 LYS 7 49 47 25 53.2 0.6 .
1 70 ALA 3 17 21 8 38.1 -0.3 .
1 71 ALA 3 42 39 19 48.7 0.3 .
1 72 LEU 7 65 71 35 49.3 0.4 .
1 73 GLU 5 25 23 11 47.8 0.3 .
1 74 GLU 5 29 32 13 40.6 -0.1 .
1 75 ALA 3 43 37 22 59.5 0.9 .
1 76 ASN 6 41 41 18 43.9 0.0 .
1 77 GLY 3 11 13 4 30.8 -0.7 .
1 78 GLU 5 16 37 7 18.9 -1.4 >sigma
1 79 ILE 6 51 67 27 40.3 -0.2 .
1 80 GLU 5 12 27 6 22.2 -1.2 >sigma
1 81 LYS 7 13 15 4 26.7 -0.9 .
1 82 PHE 7 29 58 16 27.6 -0.9 .
1 83 SER 4 10 15 5 33.3 -0.5 .
1 84 ASN 6 6 18 3 16.7 -1.5 >sigma
1 85 ARG 7 5 18 2 11.1 -1.8 >sigma
1 86 SER 4 5 13 2 15.4 -1.6 >sigma
1 87 ASN 6 13 29 6 20.7 -1.3 >sigma
1 88 ILE 6 66 61 32 52.5 0.5 .
1 89 CYS 4 31 27 16 59.3 0.9 .
1 90 ARG 7 18 17 10 58.8 0.9 .
1 91 PHE 7 13 33 6 18.2 -1.4 >sigma
1 92 LEU 7 35 35 17 48.6 0.3 .
1 93 THR 4 15 17 6 35.3 -0.4 .
1 94 ALA 3 10 16 7 43.8 0.0 .
1 95 SER 4 8 13 5 38.5 -0.3 .
1 96 GLN 7 0 9 0 0.0 -2.4 >sigma
1 97 ASP 4 5 14 1 7.1 -2.0 >sigma
1 98 LYS 7 0 6 0 0.0 -2.4 >sigma
1 99 ILE 6 44 53 30 56.6 0.8 .
1 100 LEU 7 37 48 15 31.3 -0.7 .
1 101 PHE 7 52 70 25 35.7 -0.4 .
1 102 LYS 7 30 38 20 52.6 0.5 .
1 103 ASP 4 15 14 11 78.6 2.0 >sigma
1 104 VAL 5 64 58 40 69.0 1.5 >sigma
1 105 ASN 6 35 26 13 50.0 0.4 .
1 106 ARG 7 19 20 13 65.0 1.2 >sigma
1 107 LYS 7 33 48 20 41.7 -0.1 .
1 108 LEU 7 54 61 28 45.9 0.2 .
1 109 SER 4 38 23 16 69.6 1.5 >sigma
1 110 ASP 4 20 17 11 64.7 1.2 >sigma
1 111 VAL 5 50 52 26 50.0 0.4 .
1 112 TRP 10 86 72 48 66.7 1.3 >sigma
1 113 LYS 7 30 31 16 51.6 0.5 .
1 114 GLU 5 37 27 12 44.4 0.1 .
1 115 LEU 7 53 53 28 52.8 0.5 .
1 116 SER 4 31 28 15 53.6 0.6 .
1 117 LEU 7 27 19 8 42.1 -0.1 .
1 118 LEU 7 27 41 20 48.8 0.3 .
1 119 LEU 7 40 56 23 41.1 -0.1 .
1 120 GLN 7 20 26 10 38.5 -0.3 .
1 121 VAL 5 20 24 13 54.2 0.6 .
1 122 GLU 5 7 24 5 20.8 -1.3 >sigma
1 123 GLN 7 16 39 9 23.1 -1.1 >sigma
1 124 ARG 7 2 9 2 22.2 -1.2 >sigma
1 125 MET 6 32 37 21 56.8 0.8 .
1 126 PRO 5 11 6 5 83.3 2.3 >sigma
1 127 VAL 5 32 37 17 45.9 0.2 .
1 128 SER 4 19 15 8 53.3 0.6 .
1 129 PRO 5 8 9 2 22.2 -1.2 >sigma
1 130 ILE 6 45 46 25 54.3 0.6 .
1 131 SER 4 12 12 4 33.3 -0.5 .
1 132 GLN 7 11 13 4 30.8 -0.7 .
1 133 GLY 3 0 8 0 0.0 -2.4 >sigma
1 134 ALA 3 4 11 2 18.2 -1.4 >sigma
1 135 SER 4 11 14 6 42.9 -0.0 .
1 136 TRP 10 32 28 13 46.4 0.2 .
1 137 ALA 3 20 22 10 45.5 0.1 .
1 138 GLN 7 22 21 12 57.1 0.8 .
1 139 GLU 5 13 13 5 38.5 -0.3 .
1 140 ASP 4 27 20 15 75.0 1.8 >sigma
1 141 GLN 7 33 31 17 54.8 0.7 .
1 142 GLN 7 13 15 4 26.7 -0.9 .
1 143 ASP 4 15 18 8 44.4 0.1 .
1 144 ALA 3 29 25 14 56.0 0.7 .
1 145 ASP 4 14 14 7 50.0 0.4 .
1 146 GLU 5 9 14 5 35.7 -0.4 .
1 147 ASP 4 17 23 10 43.5 0.0 .
1 148 ARG 7 26 24 15 62.5 1.1 >sigma
1 149 ARG 7 9 16 3 18.8 -1.4 >sigma
1 150 ALA 3 23 17 11 64.7 1.2 >sigma
1 151 PHE 7 44 54 27 50.0 0.4 .
1 152 GLN 7 20 31 9 29.0 -0.8 .
1 153 MET 6 12 23 10 43.5 0.0 .
1 154 LEU 7 22 33 15 45.5 0.1 .
1 155 ARG 7 8 15 6 40.0 -0.2 .
1 156 ARG 7 5 9 5 55.6 0.7 .
1 157 ASP 4 5 5 5 100.0 3.2 >sigma
stop_
save_
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