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 |
|
|
546323 |
2lul   |
18526 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lul
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 165
_NOE_completeness_stats.Total_atom_count 2755
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 967
_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 58.9
_NOE_completeness_stats.Constraint_unexpanded_count 3276
_NOE_completeness_stats.Constraint_count 3276
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2404
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 67
_NOE_completeness_stats.Constraint_intraresidue_count 862
_NOE_completeness_stats.Constraint_surplus_count 335
_NOE_completeness_stats.Constraint_observed_count 2012
_NOE_completeness_stats.Constraint_expected_count 2129
_NOE_completeness_stats.Constraint_matched_count 1255
_NOE_completeness_stats.Constraint_unmatched_count 757
_NOE_completeness_stats.Constraint_exp_nonobs_count 874
_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 642 624 369 59.1 0.4 .
medium-range 289 303 172 56.8 -1.0 >sigma
long-range 1081 1202 714 59.4 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 15 15 0 0 2 6 3 3 1 0 . 0 100.0 100.0
shell 2.00 2.50 263 221 0 1 22 107 52 22 12 5 . 0 84.0 84.9
shell 2.50 3.00 375 271 0 0 5 56 89 76 35 5 . 5 72.3 77.6
shell 3.00 3.50 555 334 0 0 2 23 83 116 63 34 . 13 60.2 69.6
shell 3.50 4.00 921 414 0 0 0 6 56 146 128 58 . 20 45.0 58.9
shell 4.00 4.50 1559 429 0 0 0 0 10 81 185 95 . 58 27.5 45.7
shell 4.50 5.00 2020 213 0 0 0 0 1 8 63 91 . 50 10.5 33.2
shell 5.00 5.50 2637 87 0 0 0 0 0 1 7 24 . 55 3.3 23.8
shell 5.50 6.00 3083 20 0 0 0 0 0 0 0 1 . 19 0.6 17.5
shell 6.00 6.50 3451 7 0 0 0 0 0 0 0 1 . 6 0.2 13.5
shell 6.50 7.00 4000 1 0 0 0 0 0 0 0 0 . 1 0.0 10.7
shell 7.00 7.50 4335 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 7.50 8.00 4867 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.00 8.50 5095 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.50 9.00 5391 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
sums . . 38567 2012 0 1 31 198 294 453 494 314 . 227 . .
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 MET 6 0 4 0 0.0 -2.0 >sigma
1 2 GLY 3 0 7 0 0.0 -2.0 >sigma
1 3 HIS 6 0 7 0 0.0 -2.0 >sigma
1 4 HIS 6 0 6 0 0.0 -2.0 >sigma
1 5 HIS 6 0 5 0 0.0 -2.0 >sigma
1 6 HIS 6 0 5 0 0.0 -2.0 >sigma
1 7 HIS 6 0 4 0 0.0 -2.0 >sigma
1 8 HIS 6 0 4 0 0.0 -2.0 >sigma
1 9 SER 4 0 5 0 0.0 -2.0 >sigma
1 10 HIS 6 0 5 0 0.0 -2.0 >sigma
1 11 MET 6 4 6 4 66.7 0.5 .
1 12 ASN 6 8 6 6 100.0 1.7 >sigma
1 13 PHE 7 10 7 6 85.7 1.2 >sigma
1 14 ASN 6 9 5 5 100.0 1.7 >sigma
1 15 THR 4 24 17 14 82.4 1.1 >sigma
1 16 ILE 6 46 48 31 64.6 0.4 .
1 17 LEU 7 59 44 30 68.2 0.5 .
1 18 GLU 5 41 28 25 89.3 1.3 >sigma
1 19 GLU 5 36 33 24 72.7 0.7 .
1 20 ILE 6 28 23 15 65.2 0.4 .
1 21 LEU 7 63 62 40 64.5 0.4 .
1 22 ILE 6 68 62 45 72.6 0.7 .
1 23 LYS 7 42 41 27 65.9 0.4 .
1 24 ARG 7 27 51 22 43.1 -0.4 .
1 25 SER 4 13 12 5 41.7 -0.4 .
1 26 GLN 7 0 7 0 0.0 -2.0 >sigma
1 27 GLN 7 15 19 9 47.4 -0.2 .
1 28 LYS 7 0 8 0 0.0 -2.0 >sigma
1 29 LYS 7 0 9 0 0.0 -2.0 >sigma
1 30 LYS 7 5 7 2 28.6 -0.9 .
1 31 THR 4 8 6 5 83.3 1.1 >sigma
1 32 SER 4 16 11 9 81.8 1.0 >sigma
1 33 PRO 5 7 7 5 71.4 0.7 .
1 34 LEU 7 23 26 13 50.0 -0.1 .
1 35 ASN 6 14 10 6 60.0 0.2 .
1 36 TYR 6 33 31 23 74.2 0.8 .
1 37 LYS 7 18 20 10 50.0 -0.1 .
1 38 GLU 5 30 23 19 82.6 1.1 >sigma
1 39 ARG 7 20 35 11 31.4 -0.8 .
1 40 LEU 7 47 41 29 70.7 0.6 .
1 41 PHE 7 72 70 53 75.7 0.8 .
1 42 VAL 5 54 35 32 91.4 1.4 >sigma
1 43 LEU 7 77 72 49 68.1 0.5 .
1 44 THR 4 38 26 22 84.6 1.1 >sigma
1 45 LYS 7 13 18 10 55.6 0.1 .
1 46 SER 4 17 15 11 73.3 0.7 .
1 47 MET 6 31 26 18 69.2 0.6 .
1 48 LEU 7 76 61 50 82.0 1.0 >sigma
1 49 THR 4 40 23 21 91.3 1.4 >sigma
1 50 TYR 6 43 39 26 66.7 0.5 .
1 51 TYR 6 34 25 23 92.0 1.4 >sigma
1 52 GLU 5 14 24 9 37.5 -0.6 .
1 53 GLY 3 2 7 1 14.3 -1.4 >sigma
1 54 ARG 7 10 21 4 19.0 -1.3 >sigma
1 55 ALA 3 0 5 0 0.0 -2.0 >sigma
1 56 GLU 5 0 8 0 0.0 -2.0 >sigma
1 57 LYS 7 0 8 0 0.0 -2.0 >sigma
1 58 LYS 7 1 6 0 0.0 -2.0 >sigma
1 59 TYR 6 20 27 10 37.0 -0.6 .
1 60 ARG 7 5 8 1 12.5 -1.5 >sigma
1 61 LYS 7 7 8 3 37.5 -0.6 .
1 62 GLY 3 15 8 7 87.5 1.2 >sigma
1 63 PHE 7 27 22 16 72.7 0.7 .
1 64 ILE 6 61 48 40 83.3 1.1 >sigma
1 65 ASP 4 29 19 15 78.9 0.9 .
1 66 VAL 5 49 44 29 65.9 0.5 .
1 67 SER 4 15 15 10 66.7 0.5 .
1 68 LYS 7 26 28 17 60.7 0.3 .
1 69 ILE 6 39 69 30 43.5 -0.4 .
1 70 LYS 7 38 49 23 46.9 -0.2 .
1 71 CYS 4 32 28 18 64.3 0.4 .
1 72 VAL 5 62 53 35 66.0 0.5 .
1 73 GLU 5 28 28 20 71.4 0.7 .
1 74 ILE 6 27 35 23 65.7 0.4 .
1 75 VAL 5 54 48 31 64.6 0.4 .
1 76 LYS 7 12 20 5 25.0 -1.0 >sigma
1 77 ASN 6 9 14 7 50.0 -0.1 .
1 78 ASP 4 3 9 2 22.2 -1.1 >sigma
1 79 ASP 4 6 8 4 50.0 -0.1 .
1 80 GLY 3 10 7 4 57.1 0.1 .
1 81 VAL 5 19 6 5 83.3 1.1 >sigma
1 82 ILE 6 42 33 23 69.7 0.6 .
1 83 PRO 5 17 12 9 75.0 0.8 .
1 84 CYS 4 22 15 11 73.3 0.7 .
1 85 GLN 7 20 16 12 75.0 0.8 .
1 86 ASN 6 14 43 12 27.9 -0.9 .
1 87 LYS 7 0 15 0 0.0 -2.0 >sigma
1 88 TYR 6 7 32 6 18.8 -1.3 >sigma
1 89 PRO 5 24 41 19 46.3 -0.3 .
1 90 PHE 7 63 62 45 72.6 0.7 .
1 91 GLN 7 41 51 32 62.7 0.3 .
1 92 VAL 5 55 57 37 64.9 0.4 .
1 93 VAL 5 43 45 26 57.8 0.2 .
1 94 HIS 6 38 40 26 65.0 0.4 .
1 95 ASP 4 17 18 7 38.9 -0.5 .
1 96 ALA 3 16 11 7 63.6 0.4 .
1 97 ASN 6 4 10 3 30.0 -0.9 .
1 98 THR 4 23 26 15 57.7 0.2 .
1 99 LEU 7 52 47 34 72.3 0.7 .
1 100 TYR 6 38 51 25 49.0 -0.2 .
1 101 ILE 6 60 56 41 73.2 0.7 .
1 102 PHE 7 46 61 39 63.9 0.4 .
1 103 ALA 3 31 30 18 60.0 0.2 .
1 104 PRO 5 9 27 6 22.2 -1.1 >sigma
1 105 SER 4 14 20 11 55.0 0.1 .
1 106 PRO 5 22 26 15 57.7 0.2 .
1 107 GLN 7 19 21 13 61.9 0.3 .
1 108 SER 4 19 28 16 57.1 0.1 .
1 109 ARG 7 27 56 22 39.3 -0.5 .
1 110 ASP 4 19 21 12 57.1 0.1 .
1 111 LEU 7 43 38 28 73.7 0.7 .
1 112 TRP 10 99 81 62 76.5 0.8 .
1 113 VAL 5 51 46 34 73.9 0.7 .
1 114 LYS 7 32 29 19 65.5 0.4 .
1 115 LYS 7 50 50 31 62.0 0.3 .
1 116 LEU 7 61 71 43 60.6 0.3 .
1 117 LYS 7 37 40 18 45.0 -0.3 .
1 118 GLU 5 32 23 15 65.2 0.4 .
1 119 GLU 5 28 31 17 54.8 0.0 .
1 120 ILE 6 64 69 39 56.5 0.1 .
1 121 LYS 7 40 43 26 60.5 0.3 .
1 122 ASN 6 13 11 6 54.5 0.0 .
1 123 ASN 6 23 30 16 53.3 -0.0 .
1 124 ASN 6 9 7 5 71.4 0.7 .
1 125 ASN 6 17 17 11 64.7 0.4 .
1 126 ILE 6 57 46 32 69.6 0.6 .
1 127 MET 6 46 36 27 75.0 0.8 .
1 128 ILE 6 22 16 12 75.0 0.8 .
1 129 LYS 7 43 40 24 60.0 0.2 .
1 130 TYR 6 45 52 30 57.7 0.2 .
1 131 HIS 6 35 32 21 65.6 0.4 .
1 132 PRO 5 21 44 18 40.9 -0.5 .
1 133 LYS 7 31 40 21 52.5 -0.0 .
1 134 PHE 7 40 44 28 63.6 0.4 .
1 135 TRP 10 6 30 2 6.7 -1.7 >sigma
1 136 THR 4 5 15 4 26.7 -1.0 .
1 137 ASP 4 3 5 1 20.0 -1.2 >sigma
1 138 GLY 3 0 5 0 0.0 -2.0 >sigma
1 139 SER 4 9 14 4 28.6 -0.9 .
1 140 TYR 6 5 6 1 16.7 -1.3 >sigma
1 141 GLN 7 13 32 8 25.0 -1.0 >sigma
1 142 CYS 4 20 24 17 70.8 0.6 .
1 143 CYS 4 12 13 7 53.8 0.0 .
1 144 ARG 7 10 18 4 22.2 -1.1 >sigma
1 145 GLN 7 20 20 12 60.0 0.2 .
1 146 THR 4 9 18 5 27.8 -0.9 .
1 147 GLU 5 4 9 4 44.4 -0.3 .
1 148 LYS 7 9 15 7 46.7 -0.2 .
1 149 LEU 7 15 28 8 28.6 -0.9 .
1 150 ALA 3 25 18 14 77.8 0.9 .
1 151 PRO 5 12 9 6 66.7 0.5 .
1 152 GLY 3 24 19 13 68.4 0.5 .
1 153 CYS 4 20 13 9 69.2 0.6 .
1 154 GLU 5 25 20 13 65.0 0.4 .
1 155 LYS 7 19 17 12 70.6 0.6 .
1 156 TYR 6 38 47 26 55.3 0.1 .
1 157 ASN 6 15 6 5 83.3 1.1 >sigma
1 158 LEU 7 62 50 34 68.0 0.5 .
1 159 PHE 7 30 26 19 73.1 0.7 .
1 160 GLU 5 11 8 7 87.5 1.2 >sigma
1 161 SER 4 8 5 5 100.0 1.7 >sigma
1 162 SER 4 6 5 5 100.0 1.7 >sigma
1 163 ILE 6 12 6 6 100.0 1.7 >sigma
1 164 ARG 7 7 3 3 100.0 1.7 >sigma
stop_
save_
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