NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
391558 |
1pbu   |
5628 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1pbu
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 162
_NOE_completeness_stats.Total_atom_count 2627
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 931
_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 56.4
_NOE_completeness_stats.Constraint_unexpanded_count 3796
_NOE_completeness_stats.Constraint_count 3796
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2760
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 14
_NOE_completeness_stats.Constraint_intraresidue_count 864
_NOE_completeness_stats.Constraint_surplus_count 107
_NOE_completeness_stats.Constraint_observed_count 2811
_NOE_completeness_stats.Constraint_expected_count 2668
_NOE_completeness_stats.Constraint_matched_count 1505
_NOE_completeness_stats.Constraint_unmatched_count 1306
_NOE_completeness_stats.Constraint_exp_nonobs_count 1163
_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 853 718 439 61.1 1.0 >sigma
medium-range 692 637 345 54.2 -0.6 .
long-range 1266 1313 721 54.9 -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 11 10 0 7 2 1 0 0 0 0 . 0 90.9 90.9
shell 2.00 2.50 327 272 3 99 111 33 18 7 0 1 . 0 83.2 83.4
shell 2.50 3.00 537 365 0 23 147 124 53 13 4 1 . 0 68.0 73.9
shell 3.00 3.50 692 384 0 0 45 147 129 48 8 7 . 0 55.5 65.8
shell 3.50 4.00 1101 474 0 0 1 95 214 113 42 9 . 0 43.1 56.4
shell 4.00 4.50 1696 536 0 0 0 6 166 241 90 33 . 0 31.6 46.8
shell 4.50 5.00 2314 408 0 0 0 0 8 134 191 75 . 0 17.6 36.7
shell 5.00 5.50 2711 285 0 0 0 0 0 3 127 155 . 0 10.5 29.1
shell 5.50 6.00 3139 76 0 0 0 0 0 1 6 69 . 0 2.4 22.4
shell 6.00 6.50 3566 1 0 0 0 0 0 0 0 1 . 0 0.0 17.5
shell 6.50 7.00 4151 0 0 0 0 0 0 0 0 0 . 0 0.0 13.9
shell 7.00 7.50 4355 0 0 0 0 0 0 0 0 0 . 0 0.0 11.4
shell 7.50 8.00 4946 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5
shell 8.00 8.50 5206 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1
shell 8.50 9.00 5859 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
sums . . 40611 2811 3 129 306 406 588 560 468 351 . 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 ALA 3 0 2 0 0.0 -3.4 >sigma
1 2 LYS 7 0 7 0 0.0 -3.4 >sigma
1 3 ASP 4 10 13 4 30.8 -1.5 >sigma
1 4 PRO 5 30 29 18 62.1 0.4 .
1 5 PHE 7 51 56 26 46.4 -0.6 .
1 6 ALA 3 22 12 7 58.3 0.2 .
1 7 HIS 6 11 15 5 33.3 -1.4 >sigma
1 8 LEU 7 39 35 19 54.3 -0.1 .
1 9 PRO 5 18 13 9 69.2 0.9 .
1 10 LYS 7 10 8 5 62.5 0.4 .
1 11 SER 4 7 8 2 25.0 -1.9 >sigma
1 12 THR 4 4 7 2 28.6 -1.7 >sigma
1 13 PHE 7 42 47 24 51.1 -0.3 .
1 14 ALA 3 26 14 12 85.7 1.9 >sigma
1 15 LEU 7 70 52 37 71.2 1.0 .
1 16 ASP 4 24 17 11 64.7 0.6 .
1 17 GLU 5 24 19 14 73.7 1.1 >sigma
1 18 PHE 7 30 62 18 29.0 -1.6 >sigma
1 19 LYS 7 30 48 20 41.7 -0.9 .
1 20 ARG 7 20 29 15 51.7 -0.2 .
1 21 LYS 7 48 54 26 48.1 -0.4 .
1 22 TYR 6 47 42 25 59.5 0.3 .
1 23 SER 4 7 11 6 54.5 -0.1 .
1 24 ASN 6 21 20 14 70.0 0.9 .
1 25 GLU 5 43 28 21 75.0 1.2 >sigma
1 26 ASP 4 24 15 11 73.3 1.1 >sigma
1 27 THR 4 42 35 21 60.0 0.3 .
1 28 LEU 7 40 42 22 52.4 -0.2 .
1 29 SER 4 22 16 11 68.8 0.8 .
1 30 VAL 5 61 44 31 70.5 0.9 .
1 31 ALA 3 62 43 27 62.8 0.5 .
1 32 LEU 7 93 54 40 74.1 1.2 >sigma
1 33 PRO 5 30 24 16 66.7 0.7 .
1 34 TYR 6 48 42 25 59.5 0.3 .
1 35 PHE 7 63 64 29 45.3 -0.6 .
1 36 TRP 10 75 50 35 70.0 0.9 .
1 37 GLU 5 26 15 11 73.3 1.1 >sigma
1 38 HIS 6 23 12 8 66.7 0.7 .
1 39 PHE 7 63 55 32 58.2 0.2 .
1 40 ASP 4 16 26 10 38.5 -1.0 >sigma
1 41 LYS 7 29 37 14 37.8 -1.1 >sigma
1 42 ASP 4 15 8 5 62.5 0.4 .
1 43 GLY 3 10 15 4 26.7 -1.8 >sigma
1 44 TRP 10 64 65 35 53.8 -0.1 .
1 45 SER 4 32 23 16 69.6 0.9 .
1 46 LEU 7 75 56 39 69.6 0.9 .
1 47 TRP 10 83 75 47 62.7 0.5 .
1 48 TYR 6 55 42 29 69.0 0.8 .
1 49 SER 4 36 19 15 78.9 1.5 >sigma
1 50 GLU 5 33 19 15 78.9 1.5 >sigma
1 51 TYR 6 59 57 34 59.6 0.3 .
1 52 ARG 7 25 28 12 42.9 -0.8 .
1 53 PHE 7 26 31 13 41.9 -0.8 .
1 54 PRO 5 26 24 14 58.3 0.2 .
1 55 GLU 5 12 16 8 50.0 -0.3 .
1 56 GLU 5 23 17 7 41.2 -0.9 .
1 57 LEU 7 58 51 32 62.7 0.5 .
1 58 THR 4 12 13 8 61.5 0.4 .
1 59 GLN 7 14 33 9 27.3 -1.7 >sigma
1 60 THR 4 16 24 8 33.3 -1.4 >sigma
1 61 PHE 7 9 16 3 18.8 -2.3 >sigma
1 62 MET 6 33 30 16 53.3 -0.1 .
1 63 SER 4 33 30 19 63.3 0.5 .
1 64 CYS 4 15 20 9 45.0 -0.6 .
1 65 ASN 6 21 13 11 84.6 1.8 >sigma
1 66 LEU 7 32 28 16 57.1 0.1 .
1 67 ILE 6 63 58 39 67.2 0.7 .
1 68 THR 4 37 24 15 62.5 0.4 .
1 69 GLY 3 15 12 8 66.7 0.7 .
1 70 MET 6 40 37 19 51.4 -0.3 .
1 71 PHE 7 51 65 31 47.7 -0.5 .
1 72 GLN 7 25 18 12 66.7 0.7 .
1 73 ARG 7 19 29 9 31.0 -1.5 >sigma
1 74 LEU 7 61 64 39 60.9 0.3 .
1 75 ASP 4 20 16 9 56.3 0.1 .
1 76 LYS 7 24 19 13 68.4 0.8 .
1 77 LEU 7 70 73 42 57.5 0.1 .
1 78 ARG 7 23 29 13 44.8 -0.7 .
1 79 LYS 7 21 15 8 53.3 -0.1 .
1 80 ASN 6 33 25 16 64.0 0.5 .
1 81 ALA 3 46 31 20 64.5 0.6 .
1 82 PHE 7 67 52 36 69.2 0.9 .
1 83 ALA 3 40 36 25 69.4 0.9 .
1 84 SER 4 22 24 14 58.3 0.2 .
1 85 VAL 5 42 43 23 53.5 -0.1 .
1 86 ILE 6 58 54 33 61.1 0.4 .
1 87 LEU 7 62 60 36 60.0 0.3 .
1 88 PHE 7 37 66 19 28.8 -1.6 >sigma
1 89 GLY 3 26 29 19 65.5 0.6 .
1 90 THR 4 20 17 8 47.1 -0.5 .
1 91 ASN 6 2 15 0 0.0 -3.4 >sigma
1 92 ASN 6 4 11 3 27.3 -1.7 >sigma
1 93 SER 4 11 10 5 50.0 -0.3 .
1 94 SER 4 33 24 18 75.0 1.2 >sigma
1 95 SER 4 29 26 15 57.7 0.1 .
1 96 ILE 6 64 60 36 60.0 0.3 .
1 97 SER 4 30 21 15 71.4 1.0 .
1 98 GLY 3 26 23 15 65.2 0.6 .
1 99 VAL 5 60 50 32 64.0 0.5 .
1 100 TRP 10 77 70 43 61.4 0.4 .
1 101 VAL 5 78 53 41 77.4 1.4 >sigma
1 102 PHE 7 63 64 37 57.8 0.2 .
1 103 ARG 7 33 50 16 32.0 -1.4 >sigma
1 104 GLY 3 18 15 9 60.0 0.3 .
1 105 GLN 7 13 14 5 35.7 -1.2 >sigma
1 106 GLU 5 23 30 13 43.3 -0.7 .
1 107 LEU 7 71 69 41 59.4 0.2 .
1 108 ALA 3 55 47 35 74.5 1.2 >sigma
1 109 PHE 7 40 68 31 45.6 -0.6 .
1 110 PRO 5 22 36 17 47.2 -0.5 .
1 111 LEU 7 59 49 30 61.2 0.4 .
1 112 SER 4 27 24 10 41.7 -0.9 .
1 113 PRO 5 17 13 9 69.2 0.9 .
1 114 ASP 4 12 16 9 56.3 0.1 .
1 115 TRP 10 71 64 39 60.9 0.3 .
1 116 GLN 7 33 29 15 51.7 -0.2 .
1 117 VAL 5 20 25 10 40.0 -1.0 .
1 118 ASP 4 13 16 8 50.0 -0.3 .
1 119 TYR 6 49 48 24 50.0 -0.3 .
1 120 GLU 5 17 15 10 66.7 0.7 .
1 121 SER 4 14 22 8 36.4 -1.2 >sigma
1 122 TYR 6 46 46 27 58.7 0.2 .
1 123 THR 4 34 26 18 69.2 0.9 .
1 124 TRP 10 62 62 38 61.3 0.4 .
1 125 ARG 7 31 26 14 53.8 -0.1 .
1 126 LYS 7 34 29 20 69.0 0.8 .
1 127 LEU 7 54 48 30 62.5 0.4 .
1 128 ASP 4 18 15 10 66.7 0.7 .
1 129 PRO 5 52 33 21 63.6 0.5 .
1 130 GLY 3 18 10 7 70.0 0.9 .
1 131 SER 4 23 25 13 52.0 -0.2 .
1 132 GLU 5 6 11 1 9.1 -2.9 >sigma
1 133 GLU 5 16 23 10 43.5 -0.7 .
1 134 THR 4 56 45 29 64.4 0.6 .
1 135 GLN 7 44 35 27 77.1 1.3 >sigma
1 136 THR 4 31 25 18 72.0 1.0 >sigma
1 137 LEU 7 56 49 31 63.3 0.5 .
1 138 VAL 5 80 60 44 73.3 1.1 >sigma
1 139 ARG 7 46 43 26 60.5 0.3 .
1 140 GLU 5 42 41 20 48.8 -0.4 .
1 141 TYR 6 53 64 33 51.6 -0.2 .
1 142 PHE 7 66 60 35 58.3 0.2 .
1 143 SER 4 28 35 15 42.9 -0.8 .
1 144 TRP 10 36 42 21 50.0 -0.3 .
1 145 GLU 5 17 22 10 45.5 -0.6 .
1 146 GLY 3 18 18 9 50.0 -0.3 .
1 147 ALA 3 22 12 10 83.3 1.7 >sigma
1 148 PHE 7 39 50 21 42.0 -0.8 .
1 149 GLN 7 23 16 12 75.0 1.2 >sigma
1 150 HIS 6 19 17 13 76.5 1.3 >sigma
1 151 VAL 5 49 37 27 73.0 1.1 >sigma
1 152 GLY 3 8 10 6 60.0 0.3 .
1 153 LYS 7 42 52 26 50.0 -0.3 .
1 154 ALA 3 13 17 6 35.3 -1.2 >sigma
1 155 PHE 7 35 34 19 55.9 0.0 .
1 156 ASN 6 22 24 8 33.3 -1.4 >sigma
1 157 GLN 7 30 27 16 59.3 0.2 .
1 158 GLY 3 15 15 8 53.3 -0.1 .
1 159 LYS 7 34 29 18 62.1 0.4 .
1 160 ILE 6 53 51 37 72.5 1.1 >sigma
1 161 PHE 7 50 63 29 46.0 -0.6 .
1 162 LYS 7 27 41 15 36.6 -1.2 >sigma
stop_
save_
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