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 |
|
|
556992 |
2lrp   |
18389 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lrp
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 174
_NOE_completeness_stats.Total_atom_count 2613
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 915
_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 31.8
_NOE_completeness_stats.Constraint_unexpanded_count 1312
_NOE_completeness_stats.Constraint_count 1312
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1857
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 4
_NOE_completeness_stats.Constraint_intraresidue_count 305
_NOE_completeness_stats.Constraint_surplus_count 43
_NOE_completeness_stats.Constraint_observed_count 960
_NOE_completeness_stats.Constraint_expected_count 1820
_NOE_completeness_stats.Constraint_matched_count 578
_NOE_completeness_stats.Constraint_unmatched_count 382
_NOE_completeness_stats.Constraint_exp_nonobs_count 1242
_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 452 602 331 55.0 1.0 >sigma
medium-range 96 205 46 22.4 -0.5 .
long-range 412 1013 201 19.8 -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 2 1 1 0 0 0 0 0 0 0 . 0 50.0 50.0
shell 2.00 2.50 195 136 22 78 29 6 1 0 0 0 . 0 69.7 69.5
shell 2.50 3.00 275 123 7 28 37 36 13 1 1 0 . 0 44.7 55.1
shell 3.00 3.50 475 128 1 15 38 33 29 9 1 2 . 0 26.9 41.0
shell 3.50 4.00 873 190 0 3 17 59 58 31 11 11 . 0 21.8 31.8
shell 4.00 4.50 1492 189 0 5 3 26 56 53 32 14 . 0 12.7 23.2
shell 4.50 5.00 2048 115 0 0 1 7 19 25 46 17 . 0 5.6 16.5
shell 5.00 5.50 2497 46 0 0 0 3 5 4 17 17 . 0 1.8 11.8
shell 5.50 6.00 2784 22 0 0 0 1 1 5 11 4 . 0 0.8 8.9
shell 6.00 6.50 3331 7 0 0 0 0 2 2 2 1 . 0 0.2 6.8
shell 6.50 7.00 3631 1 0 0 0 0 1 0 0 0 . 0 0.0 5.4
shell 7.00 7.50 3974 1 0 0 0 0 0 0 1 0 . 0 0.0 4.4
shell 7.50 8.00 4218 1 0 0 0 0 0 0 0 1 . 0 0.0 3.7
shell 8.00 8.50 4873 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.50 9.00 5197 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
sums . . 35865 960 31 129 125 171 185 130 122 67 . 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 MET 6 0 4 0 0.0 -2.1 >sigma
1 2 ALA 3 2 6 1 16.7 -1.1 >sigma
1 3 SER 4 2 6 1 16.7 -1.1 >sigma
1 4 ALA 3 0 8 0 0.0 -2.1 >sigma
1 5 VAL 5 0 8 0 0.0 -2.1 >sigma
1 6 GLY 3 5 7 1 14.3 -1.2 >sigma
1 7 GLU 5 6 20 6 30.0 -0.3 .
1 8 LYS 7 14 13 10 76.9 2.5 >sigma
1 9 MET 6 12 17 9 52.9 1.1 >sigma
1 10 LEU 7 18 37 9 24.3 -0.6 .
1 11 ASP 4 16 23 11 47.8 0.8 .
1 12 ASP 4 8 14 5 35.7 0.0 .
1 13 PHE 7 7 28 5 17.9 -1.0 >sigma
1 14 GLU 5 12 9 4 44.4 0.6 .
1 15 GLY 3 8 8 4 50.0 0.9 .
1 16 VAL 5 5 8 3 37.5 0.1 .
1 17 LEU 7 13 27 7 25.9 -0.5 .
1 18 ASN 6 11 9 6 66.7 1.9 >sigma
1 19 TRP 10 21 41 10 24.4 -0.6 .
1 20 GLY 3 10 12 6 50.0 0.9 .
1 21 SER 4 6 15 5 33.3 -0.1 .
1 22 TYR 6 8 25 7 28.0 -0.4 .
1 23 SER 4 9 25 7 28.0 -0.4 .
1 24 GLY 3 8 12 7 58.3 1.4 >sigma
1 25 GLU 5 7 9 3 33.3 -0.1 .
1 26 GLY 3 3 7 3 42.9 0.5 .
1 27 ALA 3 18 27 8 29.6 -0.3 .
1 28 LYS 7 15 18 10 55.6 1.2 >sigma
1 29 VAL 5 20 23 11 47.8 0.8 .
1 30 SER 4 11 12 7 58.3 1.4 >sigma
1 31 THR 4 9 21 7 33.3 -0.1 .
1 32 LYS 7 10 23 8 34.8 -0.0 .
1 33 ILE 6 15 21 9 42.9 0.5 .
1 34 VAL 5 16 31 11 35.5 0.0 .
1 35 SER 4 7 8 6 75.0 2.4 >sigma
1 36 GLY 3 7 18 5 27.8 -0.4 .
1 37 LYS 7 10 19 6 31.6 -0.2 .
1 38 THR 4 6 11 4 36.4 0.1 .
1 39 GLY 3 0 4 0 0.0 -2.1 >sigma
1 40 ASN 6 9 16 6 37.5 0.1 .
1 41 GLY 3 13 22 9 40.9 0.3 .
1 42 MET 6 13 23 8 34.8 -0.0 .
1 43 GLU 5 14 32 11 34.4 -0.0 .
1 44 VAL 5 18 29 10 34.5 -0.0 .
1 45 SER 4 14 19 8 42.1 0.4 .
1 46 TYR 6 13 26 8 30.8 -0.3 .
1 47 THR 4 14 21 10 47.6 0.7 .
1 48 GLY 3 9 16 6 37.5 0.1 .
1 49 THR 4 10 20 6 30.0 -0.3 .
1 50 THR 4 0 14 0 0.0 -2.1 >sigma
1 51 ASP 4 6 9 5 55.6 1.2 >sigma
1 52 GLY 3 13 13 5 38.5 0.2 .
1 53 TYR 6 11 19 5 26.3 -0.5 .
1 54 TRP 10 19 42 8 19.0 -1.0 .
1 55 GLY 3 11 12 7 58.3 1.4 >sigma
1 56 THR 4 15 21 8 38.1 0.2 .
1 57 VAL 5 17 27 8 29.6 -0.3 .
1 58 TYR 6 13 48 9 18.8 -1.0 .
1 59 SER 4 7 7 2 28.6 -0.4 .
1 60 LEU 7 17 47 9 19.1 -1.0 .
1 61 PRO 5 4 10 3 30.0 -0.3 .
1 62 ASP 4 11 10 7 70.0 2.1 >sigma
1 63 GLY 3 6 17 5 29.4 -0.3 .
1 64 ASP 4 6 9 5 55.6 1.2 >sigma
1 65 TRP 10 17 51 12 23.5 -0.7 .
1 66 SER 4 10 15 6 40.0 0.3 .
1 67 LYS 7 0 7 0 0.0 -2.1 >sigma
1 68 TRP 10 3 26 0 0.0 -2.1 >sigma
1 69 LEU 7 0 15 0 0.0 -2.1 >sigma
1 70 LYS 7 12 42 8 19.0 -1.0 .
1 71 ILE 6 17 39 11 28.2 -0.4 .
1 72 SER 4 14 28 9 32.1 -0.2 .
1 73 PHE 7 16 53 9 17.0 -1.1 >sigma
1 74 ASP 4 18 22 10 45.5 0.6 .
1 75 ILE 6 20 43 9 20.9 -0.8 .
1 76 LYS 7 17 36 10 27.8 -0.4 .
1 77 SER 4 14 20 10 50.0 0.9 .
1 78 VAL 5 13 24 8 33.3 -0.1 .
1 79 ASP 4 9 17 7 41.2 0.4 .
1 80 GLY 3 3 6 2 33.3 -0.1 .
1 81 SER 4 0 9 0 0.0 -2.1 >sigma
1 82 ALA 3 2 9 2 22.2 -0.8 .
1 83 ASN 6 5 11 5 45.5 0.6 .
1 84 GLU 5 10 20 7 35.0 -0.0 .
1 85 ILE 6 15 41 10 24.4 -0.6 .
1 86 ARG 7 18 27 11 40.7 0.3 .
1 87 PHE 7 13 46 9 19.6 -0.9 .
1 88 MET 6 15 40 10 25.0 -0.6 .
1 89 ILE 6 17 37 10 27.0 -0.5 .
1 90 ALA 3 15 25 11 44.0 0.5 .
1 91 GLU 5 14 29 10 34.5 -0.0 .
1 92 LYS 7 18 31 11 35.5 0.0 .
1 93 SER 4 19 19 10 52.6 1.0 >sigma
1 94 ILE 6 11 14 6 42.9 0.5 .
1 95 ASN 6 16 18 9 50.0 0.9 .
1 96 GLY 3 7 10 6 60.0 1.5 >sigma
1 97 VAL 5 12 13 8 61.5 1.6 >sigma
1 98 GLY 3 6 6 3 50.0 0.9 .
1 99 ASP 4 6 9 4 44.4 0.6 .
1 100 GLY 3 16 16 5 31.3 -0.2 .
1 101 GLU 5 17 22 7 31.8 -0.2 .
1 102 HIS 6 13 25 7 28.0 -0.4 .
1 103 TRP 10 24 53 13 24.5 -0.6 .
1 104 VAL 5 19 38 13 34.2 -0.1 .
1 105 TYR 6 11 35 7 20.0 -0.9 .
1 106 SER 4 9 15 6 40.0 0.3 .
1 107 ILE 6 15 37 10 27.0 -0.5 .
1 108 THR 4 8 16 6 37.5 0.1 .
1 109 PRO 5 5 24 3 12.5 -1.3 >sigma
1 110 ASP 4 13 10 8 80.0 2.7 >sigma
1 111 SER 4 5 10 5 50.0 0.9 .
1 112 SER 4 7 10 6 60.0 1.5 >sigma
1 113 TRP 10 8 31 5 16.1 -1.1 >sigma
1 114 LYS 7 9 10 6 60.0 1.5 >sigma
1 115 THR 4 12 16 8 50.0 0.9 .
1 116 ILE 6 17 31 8 25.8 -0.6 .
1 117 GLU 5 10 21 4 19.0 -1.0 .
1 118 ILE 6 11 40 6 15.0 -1.2 >sigma
1 119 PRO 5 9 27 5 18.5 -1.0 .
1 120 PHE 7 11 23 6 26.1 -0.5 .
1 121 SER 4 8 10 5 50.0 0.9 .
1 122 SER 4 10 19 6 31.6 -0.2 .
1 123 PHE 7 11 25 4 16.0 -1.1 >sigma
1 124 ARG 7 12 15 7 46.7 0.7 .
1 125 ARG 7 10 23 8 34.8 -0.0 .
1 126 ARG 7 20 32 12 37.5 0.1 .
1 127 LEU 7 8 13 6 46.2 0.7 .
1 128 ASP 4 8 10 6 60.0 1.5 >sigma
1 129 TYR 6 13 23 7 30.4 -0.3 .
1 130 GLN 7 11 21 6 28.6 -0.4 .
1 131 PRO 5 0 17 0 0.0 -2.1 >sigma
1 132 PRO 5 4 9 3 33.3 -0.1 .
1 133 GLY 3 5 15 4 26.7 -0.5 .
1 134 GLN 7 11 13 4 30.8 -0.3 .
1 135 ASP 4 13 17 9 52.9 1.1 >sigma
1 136 MET 6 8 7 4 57.1 1.3 >sigma
1 137 SER 4 8 5 3 60.0 1.5 >sigma
1 138 GLY 3 5 10 3 30.0 -0.3 .
1 139 THR 4 7 10 5 50.0 0.9 .
1 140 LEU 7 18 28 8 28.6 -0.4 .
1 141 ASP 4 12 10 7 70.0 2.1 >sigma
1 142 LEU 7 15 40 5 12.5 -1.3 >sigma
1 143 ASP 4 19 13 9 69.2 2.0 >sigma
1 144 ASN 6 14 20 8 40.0 0.3 .
1 145 ILE 6 20 49 12 24.5 -0.6 .
1 146 ASP 4 17 19 9 47.4 0.7 .
1 147 SER 4 15 25 11 44.0 0.5 .
1 148 ILE 6 24 51 13 25.5 -0.6 .
1 149 HIS 6 17 29 11 37.9 0.2 .
1 150 PHE 7 12 21 9 42.9 0.5 .
1 151 MET 6 12 22 7 31.8 -0.2 .
1 152 TYR 6 12 25 8 32.0 -0.2 .
1 153 ALA 3 7 17 6 35.3 0.0 .
1 154 ASN 6 8 14 5 35.7 0.0 .
1 155 ASN 6 0 16 0 0.0 -2.1 >sigma
1 156 LYS 7 9 10 5 50.0 0.9 .
1 157 SER 4 11 12 8 66.7 1.9 >sigma
1 158 GLY 3 9 8 6 75.0 2.4 >sigma
1 159 LYS 7 17 30 10 33.3 -0.1 .
1 160 PHE 7 22 26 11 42.3 0.4 .
1 161 VAL 5 17 39 9 23.1 -0.7 .
1 162 VAL 5 16 33 12 36.4 0.1 .
1 163 ASP 4 16 28 8 28.6 -0.4 .
1 164 ASN 6 18 24 10 41.7 0.4 .
1 165 ILE 6 20 49 9 18.4 -1.0 .
1 166 LYS 7 22 41 12 29.3 -0.4 .
1 167 LEU 7 23 40 13 32.5 -0.2 .
1 168 ILE 6 14 42 12 28.6 -0.4 .
1 169 GLY 3 10 14 6 42.9 0.5 .
1 170 ALA 3 5 8 4 50.0 0.9 .
1 171 LEU 7 5 6 3 50.0 0.9 .
1 172 GLU 5 3 6 1 16.7 -1.1 >sigma
stop_
save_
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