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 |
|
|
539416 |
2lqm   |
18320 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lqm
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 2791
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 961
_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 54.6
_NOE_completeness_stats.Constraint_unexpanded_count 3466
_NOE_completeness_stats.Constraint_count 3466
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2748
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 639
_NOE_completeness_stats.Constraint_surplus_count 214
_NOE_completeness_stats.Constraint_observed_count 2613
_NOE_completeness_stats.Constraint_expected_count 2566
_NOE_completeness_stats.Constraint_matched_count 1402
_NOE_completeness_stats.Constraint_unmatched_count 1211
_NOE_completeness_stats.Constraint_exp_nonobs_count 1164
_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 879 690 455 65.9 1.0 >sigma
medium-range 407 390 196 50.3 -0.5 .
long-range 1327 1486 751 50.5 -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 6 4 0 0 2 2 0 0 0 0 . 0 66.7 66.7
shell 2.00 2.50 354 286 0 85 112 59 23 6 1 0 . 0 80.8 80.6
shell 2.50 3.00 466 293 0 7 106 102 63 13 1 1 . 0 62.9 70.6
shell 3.00 3.50 646 337 0 0 40 136 102 48 11 0 . 0 52.2 62.5
shell 3.50 4.00 1094 482 0 0 4 133 221 93 27 4 . 0 44.1 54.6
shell 4.00 4.50 1793 566 0 0 0 13 208 268 63 14 . 0 31.6 45.1
shell 4.50 5.00 2390 401 0 0 0 3 11 194 146 47 . 0 16.8 35.1
shell 5.00 5.50 2923 190 0 0 0 0 1 9 95 85 . 0 6.5 26.5
shell 5.50 6.00 3301 52 0 0 0 0 0 2 9 41 . 0 1.6 20.1
shell 6.00 6.50 3708 2 0 0 0 0 0 0 1 1 . 0 0.1 15.7
shell 6.50 7.00 4234 0 0 0 0 0 0 0 0 0 . 0 0.0 12.5
shell 7.00 7.50 4555 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 7.50 8.00 5033 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 8.00 8.50 5307 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 8.50 9.00 5818 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
sums . . 41628 2613 0 92 264 448 629 633 354 193 . 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 ALA 3 19 15 8 53.3 -0.0 .
1 2 PHE 7 28 47 14 29.8 -1.2 >sigma
1 3 ALA 3 44 30 24 80.0 1.3 >sigma
1 4 ARG 7 26 30 14 46.7 -0.4 .
1 5 ASP 4 15 14 10 71.4 0.9 .
1 6 THR 4 25 21 13 61.9 0.4 .
1 7 GLU 5 28 22 15 68.2 0.7 .
1 8 VAL 5 45 45 25 55.6 0.1 .
1 9 TYR 6 32 45 16 35.6 -0.9 .
1 10 TYR 6 44 50 28 56.0 0.1 .
1 11 GLU 5 32 36 23 63.9 0.5 .
1 12 ASN 6 27 31 16 51.6 -0.1 .
1 13 ASP 4 0 8 0 0.0 -2.8 >sigma
1 14 THR 4 6 5 1 20.0 -1.7 >sigma
1 15 VAL 5 17 13 10 76.9 1.2 >sigma
1 16 PRO 5 18 18 14 77.8 1.2 >sigma
1 17 HIS 6 18 19 11 57.9 0.2 .
1 18 MET 6 27 29 15 51.7 -0.1 .
1 19 GLU 5 20 23 13 56.5 0.1 .
1 20 SER 4 33 25 18 72.0 0.9 .
1 21 ILE 6 59 60 36 60.0 0.3 .
1 22 GLU 5 34 30 18 60.0 0.3 .
1 23 GLU 5 25 26 13 50.0 -0.2 .
1 24 MET 6 44 54 25 46.3 -0.4 .
1 25 TYR 6 49 51 28 54.9 0.1 .
1 26 SER 4 15 17 9 52.9 -0.0 .
1 27 LYS 7 29 36 16 44.4 -0.5 .
1 28 TYR 6 45 53 27 50.9 -0.1 .
1 29 ALA 3 51 24 18 75.0 1.1 >sigma
1 30 SER 4 16 11 6 54.5 0.0 .
1 31 MET 6 33 25 17 68.0 0.7 .
1 32 ASN 6 44 29 20 69.0 0.8 .
1 33 GLY 3 25 11 7 63.6 0.5 .
1 34 GLU 5 42 20 16 80.0 1.3 >sigma
1 35 LEU 7 28 26 17 65.4 0.6 .
1 36 PRO 5 20 14 10 71.4 0.9 .
1 37 PHE 7 23 29 13 44.8 -0.5 .
1 38 ASP 4 14 13 6 46.2 -0.4 .
1 39 ASN 6 15 15 8 53.3 -0.0 .
1 40 GLY 3 28 20 11 55.0 0.1 .
1 41 TYR 6 34 35 15 42.9 -0.6 .
1 42 ALA 3 47 26 23 88.5 1.8 >sigma
1 43 VAL 5 86 50 42 84.0 1.6 >sigma
1 44 PRO 5 33 26 19 73.1 1.0 .
1 45 LEU 7 71 56 43 76.8 1.2 >sigma
1 46 ASP 4 24 10 8 80.0 1.3 >sigma
1 47 ASN 6 17 10 5 50.0 -0.2 .
1 48 VAL 5 49 48 30 62.5 0.4 .
1 49 PHE 7 33 42 19 45.2 -0.4 .
1 50 VAL 5 35 45 24 53.3 -0.0 .
1 51 TYR 6 30 34 15 44.1 -0.5 .
1 52 THR 4 26 35 20 57.1 0.2 .
1 53 LEU 7 42 57 24 42.1 -0.6 .
1 54 ASP 4 31 24 17 70.8 0.9 .
1 55 ILE 6 29 40 19 47.5 -0.3 .
1 56 ALA 3 15 10 8 80.0 1.3 >sigma
1 57 SER 4 11 13 7 53.8 0.0 .
1 58 GLY 3 21 17 9 52.9 -0.0 .
1 59 GLU 5 20 20 9 45.0 -0.4 .
1 60 ILE 6 29 42 18 42.9 -0.6 .
1 61 LYS 7 26 30 15 50.0 -0.2 .
1 62 LYS 7 27 26 13 50.0 -0.2 .
1 63 THR 4 22 30 14 46.7 -0.4 .
1 64 ARG 7 16 15 8 53.3 -0.0 .
1 65 ALA 3 34 27 21 77.8 1.2 >sigma
1 66 SER 4 30 22 19 86.4 1.7 >sigma
1 67 TYR 6 46 40 30 75.0 1.1 >sigma
1 68 ILE 6 89 62 48 77.4 1.2 >sigma
1 69 TYR 6 51 40 18 45.0 -0.4 .
1 70 ARG 7 18 37 12 32.4 -1.1 >sigma
1 71 GLU 5 42 32 21 65.6 0.6 .
1 72 LYS 7 34 31 18 58.1 0.2 .
1 73 VAL 5 49 40 20 50.0 -0.2 .
1 74 GLU 5 32 23 15 65.2 0.6 .
1 75 LYS 7 29 20 14 70.0 0.8 .
1 76 LEU 7 66 73 45 61.6 0.4 .
1 77 ILE 6 72 57 45 78.9 1.3 >sigma
1 78 GLU 5 45 36 25 69.4 0.8 .
1 79 ILE 6 59 55 31 56.4 0.1 .
1 80 LYS 7 56 37 29 78.4 1.3 >sigma
1 81 LEU 7 65 47 28 59.6 0.3 .
1 82 SER 4 23 20 14 70.0 0.8 .
1 83 SER 4 6 9 3 33.3 -1.0 >sigma
1 84 GLY 3 16 12 7 58.3 0.2 .
1 85 TYR 6 19 27 9 33.3 -1.0 >sigma
1 86 SER 4 34 20 14 70.0 0.8 .
1 87 LEU 7 29 39 17 43.6 -0.5 .
1 88 LYS 7 38 48 31 64.6 0.6 .
1 89 VAL 5 58 51 34 66.7 0.7 .
1 90 THR 4 41 31 22 71.0 0.9 .
1 91 PRO 5 42 28 24 85.7 1.6 >sigma
1 92 SER 4 16 9 5 55.6 0.1 .
1 93 HIS 6 22 28 11 39.3 -0.7 .
1 94 PRO 5 20 30 10 33.3 -1.0 >sigma
1 95 VAL 5 32 32 17 53.1 -0.0 .
1 96 LEU 7 43 59 27 45.8 -0.4 .
1 97 LEU 7 46 50 23 46.0 -0.4 .
1 98 PHE 7 32 35 24 68.6 0.8 .
1 99 ARG 7 29 19 12 63.2 0.5 .
1 100 ASP 4 14 7 5 71.4 0.9 .
1 101 GLY 3 25 13 9 69.2 0.8 .
1 102 LEU 7 34 43 18 41.9 -0.6 .
1 103 GLN 7 36 27 16 59.3 0.3 .
1 104 TRP 10 39 50 22 44.0 -0.5 .
1 105 VAL 5 42 37 22 59.5 0.3 .
1 106 PRO 5 36 29 17 58.6 0.2 .
1 107 ALA 3 53 35 29 82.9 1.5 >sigma
1 108 ALA 3 34 19 13 68.4 0.8 .
1 109 GLU 5 25 21 14 66.7 0.7 .
1 110 VAL 5 54 46 27 58.7 0.3 .
1 111 LYS 7 32 22 13 59.1 0.3 .
1 112 PRO 5 37 27 22 81.5 1.4 >sigma
1 113 GLY 3 23 12 9 75.0 1.1 >sigma
1 114 ASP 4 34 24 19 79.2 1.3 >sigma
1 115 VAL 5 34 31 18 58.1 0.2 .
1 116 VAL 5 25 42 15 35.7 -0.9 .
1 117 VAL 5 27 43 18 41.9 -0.6 .
1 118 GLY 3 25 16 11 68.8 0.8 .
1 119 VAL 5 39 39 21 53.8 0.0 .
1 120 ARG 7 19 27 9 33.3 -1.0 >sigma
1 121 GLU 5 0 17 0 0.0 -2.8 >sigma
1 122 GLU 5 13 21 7 33.3 -1.0 >sigma
1 123 VAL 5 19 30 10 33.3 -1.0 >sigma
1 124 LEU 7 24 34 12 35.3 -0.9 .
1 125 ARG 7 9 15 5 33.3 -1.0 >sigma
1 126 ARG 7 0 8 0 0.0 -2.8 >sigma
1 127 ARG 7 0 8 0 0.0 -2.8 >sigma
1 128 ILE 6 3 8 1 12.5 -2.1 >sigma
1 129 ILE 6 2 6 1 16.7 -1.9 >sigma
1 130 SER 4 6 7 2 28.6 -1.3 >sigma
1 131 LYS 7 11 11 4 36.4 -0.9 .
1 132 GLY 3 16 17 9 52.9 -0.0 .
1 133 GLU 5 15 12 7 58.3 0.2 .
1 134 LEU 7 19 35 13 37.1 -0.9 .
1 135 GLU 5 23 21 13 61.9 0.4 .
1 136 PHE 7 15 14 8 57.1 0.2 .
1 137 HIS 6 30 24 17 70.8 0.9 .
1 138 GLU 5 19 17 10 58.8 0.3 .
1 139 VAL 5 55 49 30 61.2 0.4 .
1 140 SER 4 29 24 19 79.2 1.3 >sigma
1 141 SER 4 35 24 20 83.3 1.5 >sigma
1 142 VAL 5 44 44 28 63.6 0.5 .
1 143 ARG 7 27 24 17 70.8 0.9 .
1 144 ILE 6 28 28 18 64.3 0.5 .
1 145 ILE 6 53 45 28 62.2 0.4 .
1 146 ASP 4 18 10 7 70.0 0.8 .
1 147 TYR 6 36 47 19 40.4 -0.7 .
1 148 ASN 6 29 20 12 60.0 0.3 .
1 149 ASN 6 26 22 13 59.1 0.3 .
1 150 TRP 10 32 39 14 35.9 -0.9 .
1 151 VAL 5 61 45 27 60.0 0.3 .
1 152 TYR 6 40 39 25 64.1 0.5 .
1 153 ASP 4 30 23 12 52.2 -0.1 .
1 154 LEU 7 41 48 23 47.9 -0.3 .
1 155 VAL 5 49 41 25 61.0 0.4 .
1 156 ILE 6 41 59 28 47.5 -0.3 .
1 157 PRO 5 23 20 18 90.0 1.9 >sigma
1 158 GLU 5 15 20 11 55.0 0.1 .
1 159 THR 4 10 26 6 23.1 -1.6 >sigma
1 160 HIS 6 5 17 1 5.9 -2.5 >sigma
1 161 ASN 6 36 32 15 46.9 -0.4 .
1 162 PHE 7 20 54 16 29.6 -1.2 >sigma
1 163 ILE 6 43 52 25 48.1 -0.3 .
1 164 ALA 3 40 29 18 62.1 0.4 .
1 165 PRO 5 42 44 24 54.5 0.0 .
1 166 ASN 6 17 22 6 27.3 -1.4 >sigma
1 167 GLY 3 29 18 12 66.7 0.7 .
1 168 LEU 7 27 39 11 28.2 -1.3 >sigma
1 169 VAL 5 24 51 14 27.5 -1.3 >sigma
1 170 LEU 7 20 45 12 26.7 -1.4 >sigma
1 171 HIS 6 4 26 4 15.4 -2.0 >sigma
1 172 ASN 6 6 23 4 17.4 -1.9 >sigma
1 173 ALA 3 0 8 0 0.0 -2.8 >sigma
1 174 GLN 7 0 3 0 0.0 -2.8 >sigma
stop_
save_
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