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 |
|
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551263 |
2lhs   |
17160 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lhs
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 170
_NOE_completeness_stats.Total_atom_count 2593
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 916
_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 30.0
_NOE_completeness_stats.Constraint_unexpanded_count 1802
_NOE_completeness_stats.Constraint_count 1802
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2725
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 592
_NOE_completeness_stats.Constraint_surplus_count 28
_NOE_completeness_stats.Constraint_observed_count 1182
_NOE_completeness_stats.Constraint_expected_count 2705
_NOE_completeness_stats.Constraint_matched_count 812
_NOE_completeness_stats.Constraint_unmatched_count 370
_NOE_completeness_stats.Constraint_exp_nonobs_count 1893
_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 632 677 430 63.5 1.0 >sigma
medium-range 152 469 100 21.3 -0.5 .
long-range 398 1559 282 18.1 -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 21 12 0 4 2 2 0 2 0 1 . 1 57.1 57.1
shell 2.00 2.50 384 204 1 33 56 38 23 11 4 12 . 26 53.1 53.3
shell 2.50 3.00 487 190 0 8 35 48 27 13 9 27 . 23 39.0 45.5
shell 3.00 3.50 692 190 0 0 19 39 40 23 12 29 . 28 27.5 37.6
shell 3.50 4.00 1121 216 0 0 4 46 55 37 16 33 . 25 19.3 30.0
shell 4.00 4.50 1784 228 0 0 0 8 56 45 24 69 . 26 12.8 23.2
shell 4.50 5.00 2370 109 0 0 0 0 3 26 12 40 . 28 4.6 16.8
shell 5.00 5.50 2769 23 0 0 0 0 0 0 3 11 . 9 0.8 12.2
shell 5.50 6.00 3151 5 0 0 0 0 0 0 0 0 . 5 0.2 9.2
shell 6.00 6.50 3519 2 0 0 0 0 0 0 0 0 . 2 0.1 7.2
shell 6.50 7.00 3926 2 0 0 0 0 0 0 0 0 . 2 0.1 5.8
shell 7.00 7.50 4468 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 7.50 8.00 4946 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 8.00 8.50 5309 1 0 0 0 0 0 0 0 0 . 1 0.0 3.4
shell 8.50 9.00 5856 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 40803 1182 1 45 116 181 204 157 80 222 . 176 . .
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 HIS 6 1 12 1 8.3 -1.6 >sigma
1 2 GLY 3 8 21 7 33.3 -0.1 .
1 3 TYR 6 16 50 13 26.0 -0.5 .
1 4 VAL 5 18 40 12 30.0 -0.3 .
1 5 GLU 5 25 30 16 53.3 1.1 >sigma
1 6 SER 4 11 19 10 52.6 1.1 >sigma
1 7 PRO 5 9 30 5 16.7 -1.1 >sigma
1 8 ALA 3 16 25 11 44.0 0.6 .
1 9 SER 4 14 30 11 36.7 0.1 .
1 10 ARG 7 14 69 11 15.9 -1.1 >sigma
1 11 ALA 3 18 32 12 37.5 0.2 .
1 12 TYR 6 24 55 19 34.5 -0.0 .
1 13 GLN 7 18 61 15 24.6 -0.6 .
1 14 CYS 4 28 30 20 66.7 1.9 >sigma
1 15 LYS 7 17 47 13 27.7 -0.4 .
1 16 LEU 7 23 38 15 39.5 0.3 .
1 17 GLN 7 15 13 8 61.5 1.6 >sigma
1 18 LEU 7 13 44 5 11.4 -1.4 >sigma
1 19 ASN 6 24 40 15 37.5 0.2 .
1 20 THR 4 9 15 7 46.7 0.7 .
1 21 GLN 7 10 21 8 38.1 0.2 .
1 22 CYS 4 16 28 13 46.4 0.7 .
1 23 GLY 3 11 17 9 52.9 1.1 >sigma
1 24 SER 4 12 14 8 57.1 1.3 >sigma
1 25 VAL 5 27 51 16 31.4 -0.2 .
1 26 GLN 7 21 36 16 44.4 0.6 .
1 27 TYR 6 12 18 9 50.0 0.9 .
1 28 GLU 5 4 17 4 23.5 -0.7 .
1 29 PRO 5 6 46 3 6.5 -1.7 >sigma
1 30 GLN 7 8 41 7 17.1 -1.1 >sigma
1 31 SER 4 4 23 4 17.4 -1.0 >sigma
1 32 VAL 5 11 42 7 16.7 -1.1 >sigma
1 33 GLU 5 8 20 4 20.0 -0.9 .
1 34 GLY 3 9 18 5 27.8 -0.4 .
1 35 LEU 7 6 20 5 25.0 -0.6 .
1 36 LYS 7 13 49 10 20.4 -0.9 .
1 37 GLY 3 12 15 10 66.7 1.9 >sigma
1 38 PHE 7 8 45 7 15.6 -1.1 >sigma
1 39 PRO 5 6 24 5 20.8 -0.8 .
1 40 GLN 7 12 16 9 56.3 1.3 >sigma
1 41 ALA 3 12 13 11 84.6 3.0 >sigma
1 42 GLY 3 6 15 5 33.3 -0.1 .
1 43 PRO 5 9 41 8 19.5 -0.9 .
1 44 ALA 3 9 13 6 46.2 0.7 .
1 45 ASP 4 17 19 12 63.2 1.7 >sigma
1 46 GLY 3 13 26 11 42.3 0.5 .
1 47 HIS 6 14 32 11 34.4 -0.0 .
1 48 ILE 6 21 64 18 28.1 -0.4 .
1 49 ALA 3 13 33 9 27.3 -0.4 .
1 50 SER 4 15 32 11 34.4 -0.0 .
1 51 ALA 3 12 30 9 30.0 -0.3 .
1 52 ASP 4 10 27 9 33.3 -0.1 .
1 53 LYS 7 11 27 5 18.5 -1.0 .
1 54 SER 4 13 11 6 54.5 1.2 >sigma
1 55 THR 4 9 18 6 33.3 -0.1 .
1 56 PHE 7 25 68 16 23.5 -0.7 .
1 57 PHE 7 17 34 12 35.3 0.0 .
1 58 GLU 5 11 28 8 28.6 -0.4 .
1 59 LEU 7 19 54 11 20.4 -0.9 .
1 60 ASP 4 11 33 9 27.3 -0.4 .
1 61 GLN 7 9 28 6 21.4 -0.8 .
1 62 GLN 7 15 49 8 16.3 -1.1 >sigma
1 63 THR 4 18 25 13 52.0 1.0 >sigma
1 64 PRO 5 14 29 13 44.8 0.6 .
1 65 THR 4 9 15 6 40.0 0.3 .
1 66 ARG 7 19 43 14 32.6 -0.1 .
1 67 TRP 10 27 63 17 27.0 -0.5 .
1 68 ASN 6 9 22 5 22.7 -0.7 .
1 69 LYS 7 12 47 6 12.8 -1.3 >sigma
1 70 LEU 7 18 45 11 24.4 -0.6 .
1 71 ASN 6 13 10 7 70.0 2.1 >sigma
1 72 LEU 7 12 36 7 19.4 -0.9 .
1 73 LYS 7 12 25 8 32.0 -0.2 .
1 74 THR 4 20 45 16 35.6 0.1 .
1 75 GLY 3 9 11 7 63.6 1.7 >sigma
1 76 PRO 5 7 11 3 27.3 -0.4 .
1 77 ASN 6 17 30 11 36.7 0.1 .
1 78 SER 4 11 16 7 43.8 0.5 .
1 79 PHE 7 17 52 12 23.1 -0.7 .
1 80 THR 4 23 26 16 61.5 1.6 >sigma
1 81 TRP 10 21 59 12 20.3 -0.9 .
1 82 LYS 7 15 39 10 25.6 -0.5 .
1 83 LEU 7 21 61 11 18.0 -1.0 .
1 84 THR 4 13 18 7 38.9 0.2 .
1 85 ALA 3 5 22 4 18.2 -1.0 .
1 86 ARG 7 6 23 4 17.4 -1.0 >sigma
1 87 HIS 6 10 24 5 20.8 -0.8 .
1 88 SER 4 9 22 7 31.8 -0.2 .
1 89 THR 4 16 37 13 35.1 0.0 .
1 90 THR 4 13 32 10 31.3 -0.2 .
1 91 SER 4 16 27 9 33.3 -0.1 .
1 92 TRP 10 22 55 15 27.3 -0.4 .
1 93 ARG 7 14 52 10 19.2 -0.9 .
1 94 TYR 6 24 53 19 35.8 0.1 .
1 95 PHE 7 16 55 10 18.2 -1.0 .
1 96 ILE 6 31 64 20 31.3 -0.2 .
1 97 THR 4 25 40 17 42.5 0.5 .
1 98 LYS 7 7 33 5 15.2 -1.2 >sigma
1 99 PRO 5 7 24 5 20.8 -0.8 .
1 100 ASN 6 8 11 6 54.5 1.2 >sigma
1 101 TRP 10 30 57 21 36.8 0.1 .
1 102 ASP 4 10 14 7 50.0 0.9 .
1 103 ALA 3 20 23 16 69.6 2.1 >sigma
1 104 SER 4 12 23 9 39.1 0.3 .
1 105 GLN 7 7 21 6 28.6 -0.4 .
1 106 PRO 5 7 25 6 24.0 -0.6 .
1 107 LEU 7 14 60 8 13.3 -1.3 >sigma
1 108 THR 4 27 27 16 59.3 1.5 >sigma
1 109 ARG 7 11 40 8 20.0 -0.9 .
1 110 ALA 3 10 15 8 53.3 1.1 >sigma
1 111 SER 4 15 20 10 50.0 0.9 .
1 112 PHE 7 30 66 19 28.8 -0.4 .
1 113 ASP 4 10 27 9 33.3 -0.1 .
1 114 LEU 7 10 33 6 18.2 -1.0 .
1 115 THR 4 7 11 4 36.4 0.1 .
1 116 PRO 5 7 32 4 12.5 -1.3 >sigma
1 117 PHE 7 23 50 17 34.0 -0.0 .
1 118 CYS 4 12 25 9 36.0 0.1 .
1 119 GLN 7 12 31 8 25.8 -0.5 .
1 120 PHE 7 14 33 10 30.3 -0.3 .
1 121 ASN 6 13 13 7 53.8 1.1 >sigma
1 122 ASP 4 20 11 8 72.7 2.3 >sigma
1 123 GLY 3 10 6 6 100.0 3.9 >sigma
1 124 GLY 3 8 13 7 53.8 1.1 >sigma
1 125 ALA 3 12 15 8 53.3 1.1 >sigma
1 126 ILE 6 5 17 4 23.5 -0.7 .
1 127 PRO 5 4 37 3 8.1 -1.6 >sigma
1 128 ALA 3 9 12 8 66.7 1.9 >sigma
1 129 ALA 3 10 26 9 34.6 -0.0 .
1 130 GLN 7 11 27 9 33.3 -0.1 .
1 131 VAL 5 20 36 11 30.6 -0.2 .
1 132 THR 4 13 12 9 75.0 2.4 >sigma
1 133 HIS 6 12 21 8 38.1 0.2 .
1 134 GLN 7 14 22 10 45.5 0.6 .
1 135 CYS 4 15 22 9 40.9 0.4 .
1 136 ASN 6 14 11 6 54.5 1.2 >sigma
1 137 ILE 6 34 58 24 41.4 0.4 .
1 138 PRO 5 11 31 8 25.8 -0.5 .
1 139 ALA 3 12 18 9 50.0 0.9 .
1 140 ASP 4 8 11 5 45.5 0.6 .
1 141 ARG 7 13 53 7 13.2 -1.3 >sigma
1 142 SER 4 14 22 8 36.4 0.1 .
1 143 GLY 3 12 10 7 70.0 2.1 >sigma
1 144 SER 4 9 14 5 35.7 0.1 .
1 145 HIS 6 15 41 8 19.5 -0.9 .
1 146 VAL 5 26 49 19 38.8 0.2 .
1 147 ILE 6 28 57 16 28.1 -0.4 .
1 148 LEU 7 27 63 16 25.4 -0.6 .
1 149 ALA 3 17 28 12 42.9 0.5 .
1 150 VAL 5 16 44 10 22.7 -0.7 .
1 151 TRP 10 21 52 14 26.9 -0.5 .
1 152 ASP 4 13 31 7 22.6 -0.7 .
1 153 ILE 6 21 49 14 28.6 -0.4 .
1 154 ALA 3 12 27 8 29.6 -0.3 .
1 155 ASP 4 8 16 8 50.0 0.9 .
1 156 THR 4 11 17 9 52.9 1.1 >sigma
1 157 ALA 3 7 20 6 30.0 -0.3 .
1 158 ASN 6 10 31 9 29.0 -0.3 .
1 159 ALA 3 15 29 11 37.9 0.2 .
1 160 PHE 7 8 53 3 5.7 -1.7 >sigma
1 161 TYR 6 4 48 3 6.3 -1.7 >sigma
1 162 GLN 7 8 39 6 15.4 -1.2 >sigma
1 163 ALA 3 17 29 11 37.9 0.2 .
1 164 ILE 6 12 63 8 12.7 -1.3 >sigma
1 165 ASP 4 13 32 7 21.9 -0.8 .
1 166 VAL 5 15 56 11 19.6 -0.9 .
1 167 ASN 6 13 27 11 40.7 0.4 .
1 168 LEU 7 21 58 14 24.1 -0.6 .
1 169 SER 4 16 18 13 72.2 2.2 >sigma
1 170 LYS 7 5 23 4 17.4 -1.0 >sigma
stop_
save_
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