NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654588 |
7bul   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_7bul
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 161
_NOE_completeness_stats.Total_atom_count 2561
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 904
_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 53.4
_NOE_completeness_stats.Constraint_unexpanded_count 3425
_NOE_completeness_stats.Constraint_count 3425
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2557
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 96
_NOE_completeness_stats.Constraint_intraresidue_count 461
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 2868
_NOE_completeness_stats.Constraint_expected_count 2557
_NOE_completeness_stats.Constraint_matched_count 1366
_NOE_completeness_stats.Constraint_unmatched_count 1502
_NOE_completeness_stats.Constraint_exp_nonobs_count 1191
_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 798 703 434 61.7 0.9 .
medium-range 709 638 289 45.3 -0.9 .
long-range 1361 1216 643 52.9 -0.0 .
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 67 49 0 0 1 2 7 2 8 10 . 19 73.1 73.1
shell 2.00 2.50 296 210 0 4 6 14 7 8 76 15 . 80 70.9 71.3
shell 2.50 3.00 444 288 0 4 3 8 16 20 89 13 . 135 64.9 67.8
shell 3.00 3.50 676 368 0 2 6 8 19 16 83 13 . 221 54.4 61.7
shell 3.50 4.00 1074 451 0 0 2 5 4 24 73 12 . 331 42.0 53.4
shell 4.00 4.50 1721 492 0 0 0 0 2 8 67 3 . 412 28.6 43.4
shell 4.50 5.00 2303 434 0 0 0 0 0 0 39 0 . 395 18.8 34.8
shell 5.00 5.50 2715 323 0 0 0 0 0 0 22 0 . 301 11.9 28.1
shell 5.50 6.00 3175 160 0 0 0 0 0 0 0 0 . 160 5.0 22.3
shell 6.00 6.50 3482 77 0 0 0 0 0 0 0 0 . 77 2.2 17.9
shell 6.50 7.00 3853 12 0 0 0 0 0 0 0 0 . 12 0.3 14.5
shell 7.00 7.50 4289 3 0 0 0 0 0 0 0 0 . 3 0.1 11.9
shell 7.50 8.00 4496 1 0 0 0 0 0 0 0 0 . 1 0.0 10.0
shell 8.00 8.50 4774 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 8.50 9.00 5134 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
sums . . 38499 2868 0 10 18 37 55 78 457 66 . 2,147 . .
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 4 MET 6 3 5 3 60.0 0.4 .
1 5 ALA 3 4 8 4 50.0 -0.2 .
1 6 THR 4 7 9 4 44.4 -0.5 .
1 7 SER 4 4 8 4 50.0 -0.2 .
1 8 SER 4 6 7 4 57.1 0.2 .
1 9 GLU 5 6 16 4 25.0 -1.6 >sigma
1 10 GLU 5 18 19 9 47.4 -0.3 .
1 11 VAL 5 43 32 23 71.9 1.0 >sigma
1 12 LEU 7 35 47 17 36.2 -1.0 .
1 13 LEU 7 29 56 15 26.8 -1.5 >sigma
1 14 ILE 6 45 30 24 80.0 1.5 >sigma
1 15 VAL 5 45 56 25 44.6 -0.5 .
1 16 LYS 7 32 25 15 60.0 0.4 .
1 17 LYS 7 22 27 13 48.1 -0.3 .
1 18 VAL 5 80 60 44 73.3 1.1 >sigma
1 19 ARG 7 55 46 25 54.3 0.0 .
1 20 GLN 7 49 38 23 60.5 0.4 .
1 21 LYS 7 9 16 5 31.3 -1.2 >sigma
1 22 LYS 7 10 8 4 50.0 -0.2 .
1 23 GLN 7 30 21 13 61.9 0.5 .
1 24 ASP 4 31 30 14 46.7 -0.4 .
1 25 GLY 3 23 27 10 37.0 -0.9 .
1 26 ALA 3 57 28 21 75.0 1.2 >sigma
1 27 LEU 7 98 76 41 53.9 0.0 .
1 28 TYR 6 88 49 37 75.5 1.2 >sigma
1 29 LEU 7 52 78 22 28.2 -1.4 >sigma
1 30 MET 6 69 56 37 66.1 0.7 .
1 31 ALA 3 25 34 17 50.0 -0.2 .
1 32 GLU 5 24 28 13 46.4 -0.4 .
1 33 ARG 7 46 50 20 40.0 -0.8 .
1 34 ILE 6 62 76 26 34.2 -1.1 >sigma
1 35 ALA 3 59 30 25 83.3 1.6 >sigma
1 36 TRP 10 176 86 72 83.7 1.7 >sigma
1 37 ALA 3 66 35 30 85.7 1.8 >sigma
1 38 PRO 5 44 38 22 57.9 0.2 .
1 39 GLU 5 24 16 8 50.0 -0.2 .
1 40 GLY 3 12 5 4 80.0 1.5 >sigma
1 41 LYS 7 25 25 13 52.0 -0.1 .
1 42 ASP 4 15 7 6 85.7 1.8 >sigma
1 43 ARG 7 23 12 8 66.7 0.7 .
1 44 PHE 7 65 40 27 67.5 0.8 .
1 45 THR 4 37 22 12 54.5 0.0 .
1 46 ILE 6 73 54 36 66.7 0.7 .
1 47 SER 4 31 13 11 84.6 1.7 >sigma
1 48 HIS 6 64 31 23 74.2 1.1 >sigma
1 49 MET 6 40 36 15 41.7 -0.7 .
1 50 TYR 6 92 74 36 48.6 -0.3 .
1 51 ALA 3 31 33 15 45.5 -0.5 .
1 52 ASP 4 37 25 19 76.0 1.2 >sigma
1 53 ILE 6 60 67 26 38.8 -0.8 .
1 54 LYS 7 50 42 22 52.4 -0.1 .
1 55 CYS 4 31 16 11 68.8 0.8 .
1 56 GLN 7 56 47 19 40.4 -0.7 .
1 57 LYS 7 39 31 14 45.2 -0.5 .
1 58 ILE 6 36 42 15 35.7 -1.0 .
1 59 SER 4 15 16 6 37.5 -0.9 .
1 60 PRO 5 10 12 5 41.7 -0.7 .
1 61 GLU 5 10 17 5 29.4 -1.3 >sigma
1 62 GLY 3 11 10 5 50.0 -0.2 .
1 63 LYS 7 9 19 4 21.1 -1.8 >sigma
1 64 ALA 3 4 8 4 50.0 -0.2 .
1 65 LYS 7 31 26 14 53.8 0.0 .
1 66 ILE 6 60 52 31 59.6 0.3 .
1 67 GLN 7 57 28 14 50.0 -0.2 .
1 68 LEU 7 73 74 37 50.0 -0.2 .
1 69 GLN 7 55 35 24 68.6 0.8 .
1 70 LEU 7 73 76 36 47.4 -0.3 .
1 71 VAL 5 62 41 27 65.9 0.7 .
1 72 LEU 7 111 69 50 72.5 1.0 >sigma
1 73 HIS 6 54 37 19 51.4 -0.1 .
1 74 ALA 3 23 13 9 69.2 0.9 .
1 75 GLY 3 21 11 6 54.5 0.0 .
1 76 ASP 4 43 24 21 87.5 1.9 >sigma
1 77 THR 4 61 29 27 93.1 2.2 >sigma
1 78 THR 4 56 35 26 74.3 1.1 >sigma
1 79 ASN 6 32 14 14 100.0 2.6 >sigma
1 80 PHE 7 79 73 45 61.6 0.4 .
1 81 HIS 6 68 30 24 80.0 1.5 >sigma
1 82 PHE 7 127 81 63 77.8 1.3 >sigma
1 83 SER 4 17 15 9 60.0 0.4 .
1 84 ASN 6 44 33 23 69.7 0.9 .
1 85 GLU 5 26 9 7 77.8 1.3 >sigma
1 86 SER 4 21 14 9 64.3 0.6 .
1 87 THR 4 34 23 17 73.9 1.1 >sigma
1 88 ALA 3 45 36 27 75.0 1.2 >sigma
1 89 VAL 5 38 37 20 54.1 0.0 .
1 90 LYS 7 23 22 14 63.6 0.6 .
1 91 GLU 5 35 36 19 52.8 -0.0 .
1 92 ARG 7 36 63 19 30.2 -1.3 >sigma
1 93 ASP 4 15 26 10 38.5 -0.8 .
1 94 ALA 3 27 22 15 68.2 0.8 .
1 95 VAL 5 57 66 33 50.0 -0.2 .
1 96 LYS 7 38 57 23 40.4 -0.7 .
1 97 ASP 4 31 27 18 66.7 0.7 .
1 98 LEU 7 36 57 18 31.6 -1.2 >sigma
1 99 LEU 7 54 87 31 35.6 -1.0 >sigma
1 100 GLN 7 18 36 12 33.3 -1.1 >sigma
1 101 GLN 7 21 31 15 48.4 -0.3 .
1 102 LEU 7 51 68 26 38.2 -0.9 .
1 103 LEU 7 36 65 18 27.7 -1.4 >sigma
1 104 PRO 5 18 23 12 52.2 -0.1 .
1 105 LYS 7 31 37 17 45.9 -0.4 .
1 106 PHE 7 66 54 34 63.0 0.5 .
1 107 LYS 7 19 30 10 33.3 -1.1 >sigma
1 108 ARG 7 9 15 4 26.7 -1.5 >sigma
1 109 LYS 7 5 6 2 33.3 -1.1 >sigma
1 110 ALA 3 6 6 3 50.0 -0.2 .
1 111 ASN 6 15 17 7 41.2 -0.7 .
1 112 LYS 7 8 14 4 28.6 -1.4 >sigma
1 113 GLU 5 12 22 6 27.3 -1.5 >sigma
1 114 LEU 7 32 35 14 40.0 -0.8 .
1 115 GLU 5 10 17 6 35.3 -1.0 >sigma
1 116 GLU 5 6 21 4 19.0 -1.9 >sigma
1 117 LYS 7 50 66 31 47.0 -0.4 .
1 118 ASN 6 25 18 12 66.7 0.7 .
1 119 ARG 7 10 16 5 31.3 -1.2 >sigma
1 120 MET 6 34 43 21 48.8 -0.3 .
1 121 LEU 7 79 56 38 67.9 0.8 .
1 122 GLN 7 14 14 6 42.9 -0.6 .
1 123 GLU 5 13 14 8 57.1 0.2 .
1 124 ASP 4 32 22 12 54.5 0.0 .
1 125 PRO 5 20 13 11 84.6 1.7 >sigma
1 126 VAL 5 17 25 11 44.0 -0.5 .
1 127 LEU 7 53 70 35 50.0 -0.2 .
1 128 PHE 7 75 46 32 69.6 0.9 .
1 129 GLN 7 26 35 13 37.1 -0.9 .
1 130 LEU 7 24 42 10 23.8 -1.7 >sigma
1 131 TYR 6 87 52 34 65.4 0.6 .
1 132 LYS 7 39 40 17 42.5 -0.6 .
1 133 ASP 4 19 20 7 35.0 -1.0 >sigma
1 134 LEU 7 55 51 27 52.9 -0.0 .
1 135 VAL 5 76 45 36 80.0 1.5 >sigma
1 136 VAL 5 38 28 16 57.1 0.2 .
1 137 SER 4 15 18 8 44.4 -0.5 .
1 138 GLN 7 9 12 4 33.3 -1.1 >sigma
1 139 VAL 5 26 31 17 54.8 0.1 .
1 140 ILE 6 40 48 23 47.9 -0.3 .
1 141 SER 4 21 18 7 38.9 -0.8 .
1 142 ALA 3 35 22 18 81.8 1.6 >sigma
1 143 GLU 5 17 20 8 40.0 -0.8 .
1 144 GLU 5 22 25 11 44.0 -0.5 .
1 145 PHE 7 81 52 31 59.6 0.3 .
1 146 TRP 10 122 85 62 72.9 1.1 >sigma
1 147 ALA 3 17 16 12 75.0 1.2 >sigma
1 148 ASN 6 13 15 8 53.3 -0.0 .
1 149 ARG 7 31 34 18 52.9 -0.0 .
1 150 LEU 7 45 43 26 60.5 0.4 .
1 151 ASN 6 12 14 8 57.1 0.2 .
1 152 VAL 5 20 17 12 70.6 0.9 .
1 153 ASN 6 9 6 5 83.3 1.6 >sigma
1 154 ALA 3 8 9 4 44.4 -0.5 .
1 155 THR 4 5 8 3 37.5 -0.9 .
1 156 ASP 4 8 12 4 33.3 -1.1 >sigma
1 157 SER 4 2 11 2 18.2 -2.0 >sigma
1 158 SER 4 3 12 1 8.3 -2.5 >sigma
1 159 SER 4 3 9 3 33.3 -1.1 >sigma
1 160 THR 4 5 8 5 62.5 0.5 .
1 161 SER 4 3 3 3 100.0 2.6 >sigma
stop_
save_
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