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 |
|
|
514458 |
2lf2   |
17736 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lf2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 175
_NOE_completeness_stats.Total_atom_count 2816
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 984
_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 55.4
_NOE_completeness_stats.Constraint_unexpanded_count 2046
_NOE_completeness_stats.Constraint_count 2054
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1706
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 174
_NOE_completeness_stats.Constraint_intraresidue_count 508
_NOE_completeness_stats.Constraint_surplus_count 31
_NOE_completeness_stats.Constraint_observed_count 1341
_NOE_completeness_stats.Constraint_expected_count 1679
_NOE_completeness_stats.Constraint_matched_count 930
_NOE_completeness_stats.Constraint_unmatched_count 411
_NOE_completeness_stats.Constraint_exp_nonobs_count 749
_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 471 702 383 54.6 -0.1 .
medium-range 237 344 178 51.7 -0.8 .
long-range 633 633 369 58.3 0.9 .
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 1 1 0 0 0 0 1 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 144 128 0 1 15 86 18 2 6 0 . 0 88.9 89.0
shell 2.50 3.00 309 241 0 0 9 90 88 33 18 3 . 0 78.0 81.5
shell 3.00 3.50 451 255 0 0 2 26 82 91 41 10 . 3 56.5 69.1
shell 3.50 4.00 774 305 0 0 0 4 72 125 81 15 . 8 39.4 55.4
shell 4.00 4.50 1274 227 0 0 0 0 15 86 96 21 . 9 17.8 39.2
shell 4.50 5.00 1914 125 0 0 0 0 0 15 45 37 . 28 6.5 26.3
shell 5.00 5.50 2385 52 0 0 0 0 0 1 9 24 . 18 2.2 18.4
shell 5.50 6.00 2805 7 0 0 0 0 0 0 1 2 . 4 0.2 13.3
shell 6.00 6.50 3255 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 6.50 7.00 3507 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 7.00 7.50 3697 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 7.50 8.00 4140 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.00 8.50 4388 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 8.50 9.00 4855 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 33899 1341 0 1 26 206 276 353 297 112 . 70 . .
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 -2.7 >sigma
1 2 ARG 7 0 8 0 0.0 -2.7 >sigma
1 3 THR 4 3 8 3 37.5 -0.8 .
1 4 ASP 4 7 8 7 87.5 1.8 >sigma
1 5 LEU 7 20 22 12 54.5 0.1 .
1 6 ALA 3 17 14 13 92.9 2.0 >sigma
1 7 LEU 7 23 22 11 50.0 -0.2 .
1 8 ASP 4 15 13 8 61.5 0.4 .
1 9 PHE 7 18 21 11 52.4 -0.0 .
1 10 SER 4 11 14 7 50.0 -0.2 .
1 11 VAL 5 23 36 20 55.6 0.1 .
1 12 ASN 6 13 18 9 50.0 -0.2 .
1 13 LYS 7 16 17 7 41.2 -0.6 .
1 14 GLU 5 6 12 6 50.0 -0.2 .
1 15 ASN 6 12 17 10 58.8 0.3 .
1 16 LYS 7 12 15 10 66.7 0.7 .
1 17 THR 4 21 21 14 66.7 0.7 .
1 18 ILE 6 33 51 28 54.9 0.1 .
1 19 THR 4 14 17 9 52.9 -0.0 .
1 20 ILE 6 31 41 21 51.2 -0.1 .
1 21 LYS 7 29 28 21 75.0 1.1 >sigma
1 22 ARG 7 24 44 16 36.4 -0.9 .
1 23 GLU 5 25 25 18 72.0 1.0 .
1 24 PHE 7 33 46 19 41.3 -0.6 .
1 25 ALA 3 15 16 12 75.0 1.1 >sigma
1 26 ALA 3 28 23 19 82.6 1.5 >sigma
1 27 VAL 5 24 25 17 68.0 0.8 .
1 28 ARG 7 22 29 17 58.6 0.3 .
1 29 ALA 3 18 17 11 64.7 0.6 .
1 30 ILE 6 32 32 21 65.6 0.6 .
1 31 VAL 5 39 35 23 65.7 0.6 .
1 32 TRP 10 20 23 16 69.6 0.8 .
1 33 GLU 5 24 21 16 76.2 1.2 >sigma
1 34 ALA 3 27 28 17 60.7 0.4 .
1 35 PHE 7 14 27 10 37.0 -0.8 .
1 36 THR 4 11 17 10 58.8 0.3 .
1 37 ARG 7 22 32 16 50.0 -0.2 .
1 38 ALA 3 26 24 17 70.8 0.9 .
1 39 GLU 5 12 17 9 52.9 -0.0 .
1 40 ILE 6 36 46 26 56.5 0.2 .
1 41 LEU 7 30 29 20 69.0 0.8 .
1 42 ASP 4 10 12 6 50.0 -0.2 .
1 43 GLN 7 19 24 15 62.5 0.5 .
1 44 TRP 10 33 48 25 52.1 -0.1 .
1 45 TRP 10 6 12 3 25.0 -1.4 >sigma
1 46 ALA 3 3 8 3 37.5 -0.8 .
1 47 PRO 5 6 6 4 66.7 0.7 .
1 48 LYS 7 3 8 3 37.5 -0.8 .
1 49 PRO 5 0 10 0 0.0 -2.7 >sigma
1 50 TRP 10 6 15 3 20.0 -1.7 >sigma
1 51 LYS 7 19 15 9 60.0 0.4 .
1 52 ALA 3 12 11 8 72.7 1.0 >sigma
1 53 LYS 7 17 13 10 76.9 1.2 >sigma
1 54 THR 4 22 21 17 81.0 1.4 >sigma
1 55 LYS 7 20 24 13 54.2 0.1 .
1 56 SER 4 17 13 9 69.2 0.8 .
1 57 MET 6 31 29 21 72.4 1.0 .
1 58 ASP 4 13 14 9 64.3 0.6 .
1 59 PHE 7 13 6 6 100.0 2.4 >sigma
1 60 LYS 7 18 15 13 86.7 1.7 >sigma
1 61 GLU 5 21 20 16 80.0 1.4 >sigma
1 62 GLY 3 6 9 5 55.6 0.1 .
1 63 GLY 3 12 19 9 47.4 -0.3 .
1 64 THR 4 21 23 17 73.9 1.1 >sigma
1 65 TRP 10 38 36 24 66.7 0.7 .
1 66 LEU 7 53 48 31 64.6 0.6 .
1 67 TYR 6 20 29 14 48.3 -0.2 .
1 68 ALA 3 32 22 16 72.7 1.0 >sigma
1 69 MET 6 12 17 11 64.7 0.6 .
1 70 VAL 5 41 30 22 73.3 1.0 >sigma
1 71 GLY 3 11 10 6 60.0 0.4 .
1 72 PRO 5 5 10 3 30.0 -1.2 >sigma
1 73 ASN 6 6 6 3 50.0 -0.2 .
1 74 GLY 3 4 6 3 50.0 -0.2 .
1 75 GLU 5 4 7 3 42.9 -0.5 .
1 76 GLU 5 20 21 15 71.4 0.9 .
1 77 HIS 6 13 11 8 72.7 1.0 >sigma
1 78 TRP 10 31 37 22 59.5 0.3 .
1 79 SER 4 12 12 9 75.0 1.1 >sigma
1 80 ILE 6 38 42 31 73.8 1.1 >sigma
1 81 CYS 4 20 17 12 70.6 0.9 .
1 82 GLU 5 19 22 15 68.2 0.8 .
1 83 TYR 6 20 25 13 52.0 -0.1 .
1 84 ALA 3 7 16 5 31.3 -1.1 >sigma
1 85 ILE 6 18 16 8 50.0 -0.2 .
1 86 ILE 6 26 27 15 55.6 0.1 .
1 87 LYS 7 10 16 7 43.8 -0.5 .
1 88 PRO 5 2 11 2 18.2 -1.8 >sigma
1 89 ILE 6 19 23 12 52.2 -0.0 .
1 90 GLU 5 8 10 6 60.0 0.4 .
1 91 ARG 7 12 20 10 50.0 -0.2 .
1 92 PHE 7 14 23 11 47.8 -0.3 .
1 93 THR 4 13 13 7 53.8 0.0 .
1 94 GLY 3 3 14 3 21.4 -1.6 >sigma
1 95 LYS 7 10 17 8 47.1 -0.3 .
1 96 ASP 4 8 12 7 58.3 0.3 .
1 97 GLY 3 13 13 8 61.5 0.4 .
1 98 PHE 7 13 11 7 63.6 0.5 .
1 99 THR 4 21 28 18 64.3 0.6 .
1 100 ASP 4 4 7 2 28.6 -1.3 >sigma
1 101 ALA 3 11 13 4 30.8 -1.1 >sigma
1 102 SER 4 7 7 5 71.4 0.9 .
1 103 GLY 3 11 13 7 53.8 0.0 .
1 104 LYS 7 7 8 4 50.0 -0.2 .
1 105 LEU 7 21 21 15 71.4 0.9 .
1 106 ASN 6 4 9 3 33.3 -1.0 >sigma
1 107 THR 4 4 8 4 50.0 -0.2 .
1 108 GLU 5 6 9 5 55.6 0.1 .
1 109 MET 6 6 11 4 36.4 -0.9 .
1 110 PRO 5 6 8 3 37.5 -0.8 .
1 111 ARG 7 11 9 5 55.6 0.1 .
1 112 SER 4 7 10 5 50.0 -0.2 .
1 113 ASN 6 7 9 3 33.3 -1.0 >sigma
1 114 TRP 10 5 12 4 33.3 -1.0 >sigma
1 115 ASP 4 9 12 6 50.0 -0.2 .
1 116 MET 6 16 20 11 55.0 0.1 .
1 117 ARG 7 17 23 13 56.5 0.2 .
1 118 PHE 7 23 26 15 57.7 0.2 .
1 119 ILE 6 20 23 15 65.2 0.6 .
1 120 ASP 4 9 9 6 66.7 0.7 .
1 121 LYS 7 10 20 7 35.0 -0.9 .
1 122 GLY 3 5 5 3 60.0 0.4 .
1 123 GLU 5 7 9 4 44.4 -0.4 .
1 124 ILE 6 17 24 11 45.8 -0.4 .
1 125 THR 4 41 26 20 76.9 1.2 >sigma
1 126 GLU 5 16 28 12 42.9 -0.5 .
1 127 VAL 5 29 35 20 57.1 0.2 .
1 128 GLN 7 28 33 22 66.7 0.7 .
1 129 TYR 6 24 37 20 54.1 0.0 .
1 130 HIS 6 13 13 9 69.2 0.8 .
1 131 ILE 6 19 29 14 48.3 -0.2 .
1 132 SER 4 16 18 11 61.1 0.4 .
1 133 TYR 6 15 21 10 47.6 -0.3 .
1 134 ASP 4 6 8 6 75.0 1.1 >sigma
1 135 ASP 4 8 16 7 43.8 -0.5 .
1 136 VAL 5 24 25 16 64.0 0.6 .
1 137 ALA 3 15 15 10 66.7 0.7 .
1 138 GLN 7 8 17 7 41.2 -0.6 .
1 139 LEU 7 38 53 27 50.9 -0.1 .
1 140 GLU 5 24 24 17 70.8 0.9 .
1 141 ALA 3 15 14 9 64.3 0.6 .
1 142 THR 4 11 17 11 64.7 0.6 .
1 143 ILE 6 20 43 16 37.2 -0.8 .
1 144 GLN 7 11 16 8 50.0 -0.2 .
1 145 MET 6 9 17 8 47.1 -0.3 .
1 146 GLY 3 5 15 5 33.3 -1.0 >sigma
1 147 PHE 7 9 30 7 23.3 -1.5 >sigma
1 148 LYS 7 7 16 7 43.8 -0.5 .
1 149 GLU 5 13 19 12 63.2 0.5 .
1 150 GLY 3 5 15 4 26.7 -1.4 >sigma
1 151 ILE 6 6 26 6 23.1 -1.5 >sigma
1 152 THR 4 9 15 9 60.0 0.4 .
1 153 MET 6 11 18 11 61.1 0.4 .
1 154 ALA 3 16 27 11 40.7 -0.6 .
1 155 MET 6 11 17 10 58.8 0.3 .
1 156 GLU 5 12 17 12 70.6 0.9 .
1 157 ASN 6 21 25 18 72.0 1.0 .
1 158 LEU 7 36 48 23 47.9 -0.3 .
1 159 ASP 4 17 18 13 72.2 1.0 .
1 160 GLU 5 16 16 13 81.3 1.4 >sigma
1 161 LEU 7 30 36 20 55.6 0.1 .
1 162 LEU 7 33 35 19 54.3 0.1 .
1 163 VAL 5 18 16 10 62.5 0.5 .
1 164 SER 4 10 13 10 76.9 1.2 >sigma
1 165 GLY 3 4 10 3 30.0 -1.2 >sigma
1 166 LYS 7 6 9 4 44.4 -0.4 .
1 167 LYS 7 6 10 6 60.0 0.4 .
1 168 LEU 7 7 9 5 55.6 0.1 .
1 169 GLU 5 4 9 2 22.2 -1.6 >sigma
1 170 HIS 6 0 9 0 0.0 -2.7 >sigma
1 171 HIS 6 0 8 0 0.0 -2.7 >sigma
1 172 HIS 6 0 8 0 0.0 -2.7 >sigma
1 173 HIS 6 0 8 0 0.0 -2.7 >sigma
1 174 HIS 6 0 7 0 0.0 -2.7 >sigma
1 175 HIS 6 0 3 0 0.0 -2.7 >sigma
stop_
save_
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