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 |
|
|
572468 |
2lwj   |
18151 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lwj
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2693
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 937
_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 44.8
_NOE_completeness_stats.Constraint_unexpanded_count 3006
_NOE_completeness_stats.Constraint_count 3006
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2881
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 2
_NOE_completeness_stats.Constraint_intraresidue_count 780
_NOE_completeness_stats.Constraint_surplus_count 170
_NOE_completeness_stats.Constraint_observed_count 2054
_NOE_completeness_stats.Constraint_expected_count 2724
_NOE_completeness_stats.Constraint_matched_count 1220
_NOE_completeness_stats.Constraint_unmatched_count 834
_NOE_completeness_stats.Constraint_exp_nonobs_count 1504
_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 472 764 332 43.5 -0.5 .
medium-range 642 671 328 48.9 1.0 >sigma
long-range 940 1289 560 43.4 -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 22 19 1 6 4 2 2 0 4 0 . 0 86.4 86.4
shell 2.00 2.50 353 239 6 59 63 35 16 6 13 41 . 0 67.7 68.8
shell 2.50 3.00 537 329 0 69 86 79 29 10 22 34 . 0 61.3 64.4
shell 3.00 3.50 682 284 0 5 55 84 37 18 37 48 . 0 41.6 54.6
shell 3.50 4.00 1130 349 0 0 9 96 90 42 46 66 . 0 30.9 44.8
shell 4.00 4.50 1681 306 0 0 1 9 83 63 55 95 . 0 18.2 34.6
shell 4.50 5.00 2347 271 0 0 0 1 12 55 83 120 . 0 11.5 26.6
shell 5.00 5.50 2770 171 0 0 0 0 1 3 62 105 . 0 6.2 20.7
shell 5.50 6.00 3234 80 0 0 0 0 0 0 19 61 . 0 2.5 16.1
shell 6.00 6.50 3671 6 0 0 0 0 0 0 4 2 . 0 0.2 12.5
shell 6.50 7.00 3976 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 7.00 7.50 4270 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 7.50 8.00 4633 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 8.00 8.50 4971 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
shell 8.50 9.00 5288 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
sums . . 39565 2054 7 139 218 306 270 197 345 572 . 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 -2.3 >sigma
1 2 SER 4 0 6 0 0.0 -2.3 >sigma
1 3 HIS 6 0 7 0 0.0 -2.3 >sigma
1 4 MET 6 1 8 0 0.0 -2.3 >sigma
1 5 GLN 7 1 10 0 0.0 -2.3 >sigma
1 6 THR 4 5 25 2 8.0 -1.8 >sigma
1 7 SER 4 3 14 2 14.3 -1.5 >sigma
1 8 PHE 7 16 23 12 52.2 0.7 .
1 9 LYS 7 9 23 7 30.4 -0.6 .
1 10 THR 4 15 21 9 42.9 0.1 .
1 11 GLY 3 5 10 4 40.0 -0.0 .
1 12 ASP 4 11 20 9 45.0 0.3 .
1 13 LYS 7 14 34 10 29.4 -0.6 .
1 14 ALA 3 10 22 6 27.3 -0.7 .
1 15 VAL 5 26 29 11 37.9 -0.1 .
1 16 TYR 6 23 44 17 38.6 -0.1 .
1 17 PRO 5 5 11 3 27.3 -0.7 .
1 18 GLY 3 1 7 0 0.0 -2.3 >sigma
1 19 GLN 7 9 20 5 25.0 -0.9 .
1 20 GLY 3 10 22 7 31.8 -0.5 .
1 21 VAL 5 15 25 6 24.0 -0.9 .
1 22 GLY 3 14 22 9 40.9 0.0 .
1 23 GLU 5 18 36 11 30.6 -0.5 .
1 24 VAL 5 36 45 24 53.3 0.7 .
1 25 MET 6 17 37 11 29.7 -0.6 .
1 26 GLY 3 10 26 9 34.6 -0.3 .
1 27 ILE 6 31 53 24 45.3 0.3 .
1 28 GLU 5 14 16 6 37.5 -0.2 .
1 29 HIS 6 13 12 6 50.0 0.5 .
1 30 THR 4 11 15 6 40.0 -0.0 .
1 31 GLU 5 11 14 8 57.1 0.9 .
1 32 VAL 5 13 26 6 23.1 -1.0 .
1 33 ALA 3 7 11 3 27.3 -0.7 .
1 34 GLY 3 2 9 2 22.2 -1.0 >sigma
1 35 GLN 7 6 11 3 27.3 -0.7 .
1 36 ARG 7 6 10 4 40.0 -0.0 .
1 37 GLN 7 13 31 8 25.8 -0.8 .
1 38 SER 4 15 24 11 45.8 0.3 .
1 39 PHE 7 33 51 26 51.0 0.6 .
1 40 TYR 6 53 49 32 65.3 1.4 >sigma
1 41 VAL 5 25 29 12 41.4 0.1 .
1 42 LEU 7 37 58 20 34.5 -0.3 .
1 43 ARG 7 12 30 8 26.7 -0.8 .
1 44 ILE 6 33 63 23 36.5 -0.2 .
1 45 LEU 7 22 30 8 26.7 -0.8 .
1 46 GLU 5 15 24 9 37.5 -0.2 .
1 47 ASN 6 6 19 5 26.3 -0.8 .
1 48 GLY 3 4 10 3 30.0 -0.6 .
1 49 MET 6 14 36 9 25.0 -0.9 .
1 50 ARG 7 5 11 2 18.2 -1.2 >sigma
1 51 ILE 6 26 38 16 42.1 0.1 .
1 52 MET 6 13 15 7 46.7 0.4 .
1 53 ILE 6 25 52 18 34.6 -0.3 .
1 54 PRO 5 17 33 11 33.3 -0.4 .
1 55 ILE 6 29 50 20 40.0 -0.0 .
1 56 ASN 6 3 16 2 12.5 -1.6 >sigma
1 57 LYS 7 3 14 1 7.1 -1.9 >sigma
1 58 VAL 5 11 20 6 30.0 -0.6 .
1 59 GLY 3 0 7 0 0.0 -2.3 >sigma
1 60 SER 4 0 7 0 0.0 -2.3 >sigma
1 61 VAL 5 4 18 1 5.6 -1.9 >sigma
1 62 GLY 3 0 9 0 0.0 -2.3 >sigma
1 63 LEU 7 21 48 14 29.2 -0.6 .
1 64 ARG 7 3 14 2 14.3 -1.5 >sigma
1 65 GLU 5 7 17 6 35.3 -0.3 .
1 66 ILE 6 15 26 9 34.6 -0.3 .
1 67 ILE 6 36 48 25 52.1 0.7 .
1 68 SER 4 18 17 11 64.7 1.4 >sigma
1 69 GLU 5 24 34 14 41.2 0.0 .
1 70 GLU 5 9 13 5 38.5 -0.1 .
1 71 ASP 4 22 33 16 48.5 0.5 .
1 72 VAL 5 54 55 36 65.5 1.4 >sigma
1 73 LYS 7 18 20 8 40.0 -0.0 .
1 74 GLN 7 27 29 13 44.8 0.3 .
1 75 VAL 5 56 65 38 58.5 1.0 >sigma
1 76 TYR 6 60 50 33 66.0 1.4 >sigma
1 77 SER 4 20 18 11 61.1 1.2 >sigma
1 78 ILE 6 52 46 24 52.2 0.7 .
1 79 LEU 7 81 81 47 58.0 1.0 .
1 80 LYS 7 41 36 22 61.1 1.2 >sigma
1 81 GLU 5 22 15 9 60.0 1.1 >sigma
1 82 LYS 7 21 25 12 48.0 0.4 .
1 83 ASP 4 9 14 8 57.1 0.9 .
1 84 ILE 6 40 48 22 45.8 0.3 .
1 85 SER 4 13 15 8 53.3 0.7 .
1 86 VAL 5 25 36 13 36.1 -0.2 .
1 87 ASP 4 4 12 3 25.0 -0.9 .
1 88 SER 4 5 10 5 50.0 0.5 .
1 89 THR 4 6 11 4 36.4 -0.2 .
1 90 THR 4 17 34 13 38.2 -0.1 .
1 91 TRP 10 57 68 38 55.9 0.9 .
1 92 ASN 6 9 13 5 38.5 -0.1 .
1 93 ARG 7 18 22 13 59.1 1.0 >sigma
1 94 ARG 7 29 45 16 35.6 -0.3 .
1 95 TYR 6 41 43 26 60.5 1.1 >sigma
1 96 ARG 7 21 21 14 66.7 1.5 >sigma
1 97 GLU 5 25 29 17 58.6 1.0 >sigma
1 98 TYR 6 68 62 46 74.2 1.9 >sigma
1 99 MET 6 38 29 19 65.5 1.4 >sigma
1 100 GLU 5 17 31 13 41.9 0.1 .
1 101 LYS 7 35 58 18 31.0 -0.5 .
1 102 ILE 6 58 54 28 51.9 0.6 .
1 103 LYS 7 14 27 11 40.7 0.0 .
1 104 THR 4 10 17 6 35.3 -0.3 .
1 105 GLY 3 12 22 8 36.4 -0.2 .
1 106 SER 4 5 19 3 15.8 -1.4 >sigma
1 107 VAL 5 44 55 28 50.9 0.6 .
1 108 PHE 7 56 49 38 77.6 2.1 >sigma
1 109 GLU 5 22 35 9 25.7 -0.8 .
1 110 ILE 6 74 69 41 59.4 1.1 >sigma
1 111 ALA 3 55 34 24 70.6 1.7 >sigma
1 112 GLU 5 39 33 19 57.6 1.0 .
1 113 VAL 5 61 58 36 62.1 1.2 >sigma
1 114 LEU 7 86 87 49 56.3 0.9 .
1 115 ARG 7 65 89 38 42.7 0.1 .
1 116 ASP 4 24 31 13 41.9 0.1 .
1 117 LEU 7 79 73 44 60.3 1.1 >sigma
1 118 TYR 6 56 72 41 56.9 0.9 .
1 119 LEU 7 42 57 29 50.9 0.6 .
1 120 LEU 7 38 44 22 50.0 0.5 .
1 121 LYS 7 18 30 10 33.3 -0.4 .
1 122 GLY 3 6 9 4 44.4 0.2 .
1 123 ASP 4 8 13 5 38.5 -0.1 .
1 124 LYS 7 22 54 12 22.2 -1.0 >sigma
1 125 ASP 4 4 7 3 42.9 0.1 .
1 126 LEU 7 40 59 23 39.0 -0.1 .
1 127 SER 4 11 22 7 31.8 -0.5 .
1 128 PHE 7 16 18 12 66.7 1.5 >sigma
1 129 GLY 3 12 14 7 50.0 0.5 .
1 130 GLU 5 30 41 15 36.6 -0.2 .
1 131 ARG 7 29 31 18 58.1 1.0 .
1 132 LYS 7 30 19 14 73.7 1.9 >sigma
1 133 MET 6 59 53 34 64.2 1.3 >sigma
1 134 LEU 7 78 79 51 64.6 1.4 >sigma
1 135 ASP 4 20 20 12 60.0 1.1 >sigma
1 136 THR 4 24 24 14 58.3 1.0 >sigma
1 137 ALA 3 48 41 29 70.7 1.7 >sigma
1 138 ARG 7 42 61 27 44.3 0.2 .
1 139 SER 4 14 12 7 58.3 1.0 >sigma
1 140 LEU 7 46 50 24 48.0 0.4 .
1 141 LEU 7 69 70 30 42.9 0.1 .
1 142 ILE 6 54 64 29 45.3 0.3 .
1 143 LYS 7 18 32 13 40.6 0.0 .
1 144 GLU 5 14 34 6 17.6 -1.3 >sigma
1 145 LEU 7 49 72 29 40.3 -0.0 .
1 146 SER 4 19 28 9 32.1 -0.5 .
1 147 LEU 7 21 42 12 28.6 -0.7 .
1 148 ALA 3 18 25 12 48.0 0.4 .
1 149 LYS 7 16 66 7 10.6 -1.7 >sigma
1 150 ASP 4 5 9 3 33.3 -0.4 .
1 151 CYS 4 10 15 7 46.7 0.4 .
1 152 SER 4 8 12 6 50.0 0.5 .
1 153 GLU 5 24 30 16 53.3 0.7 .
1 154 ASP 4 16 16 9 56.3 0.9 .
1 155 GLU 5 13 31 8 25.8 -0.8 .
1 156 ILE 6 69 76 35 46.1 0.3 .
1 157 GLU 5 41 32 20 62.5 1.2 >sigma
1 158 SER 4 13 16 7 43.8 0.2 .
1 159 ASP 4 27 26 19 73.1 1.8 >sigma
1 160 LEU 7 77 71 37 52.1 0.7 .
1 161 LYS 7 20 43 9 20.9 -1.1 >sigma
1 162 LYS 7 19 40 12 30.0 -0.6 .
1 163 ILE 6 68 74 44 59.5 1.1 >sigma
1 164 PHE 7 81 88 56 63.6 1.3 >sigma
1 165 ASN 6 10 19 5 26.3 -0.8 .
1 166 LEU 7 39 61 27 44.3 0.2 .
1 167 ALA 3 3 13 2 15.4 -1.4 >sigma
stop_
save_
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