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 |
|
|
611147 |
2nam   |
25942 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2nam
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 5
_NOE_completeness_stats.Residue_count 161
_NOE_completeness_stats.Total_atom_count 2187
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 772
_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 32.5
_NOE_completeness_stats.Constraint_unexpanded_count 686
_NOE_completeness_stats.Constraint_count 686
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1058
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 7
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 678
_NOE_completeness_stats.Constraint_expected_count 1057
_NOE_completeness_stats.Constraint_matched_count 343
_NOE_completeness_stats.Constraint_unmatched_count 335
_NOE_completeness_stats.Constraint_exp_nonobs_count 714
_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 401 662 295 44.6 1.0 .
medium-range 277 376 48 12.8 -0.2 .
long-range 0 19 0 0.0 -0.7 .
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 65 34 0 0 3 13 14 1 1 0 . 2 52.3 52.3
shell 2.50 3.00 192 89 0 0 9 46 19 8 4 1 . 2 46.4 47.9
shell 3.00 3.50 289 95 0 0 17 30 23 10 5 3 . 7 32.9 39.9
shell 3.50 4.00 511 125 0 0 15 25 33 22 13 5 . 12 24.5 32.5
shell 4.00 4.50 778 113 0 0 1 17 25 38 19 6 . 7 14.5 24.9
shell 4.50 5.00 1287 102 0 0 0 13 24 23 30 9 . 3 7.9 17.9
shell 5.00 5.50 1681 81 0 0 0 3 13 23 23 14 . 5 4.8 13.3
shell 5.50 6.00 1789 29 0 0 0 0 2 0 9 11 . 7 1.6 10.1
shell 6.00 6.50 1854 8 0 0 0 0 0 0 2 4 . 2 0.4 8.0
shell 6.50 7.00 1822 2 0 0 0 0 0 0 0 1 . 1 0.1 6.6
shell 7.00 7.50 2002 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5
shell 7.50 8.00 1993 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.00 8.50 2003 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.50 9.00 2005 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
sums . . 18271 678 0 0 45 147 153 125 106 54 . 48 . .
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 9 ALA 3 3 3 3 100.0 3.3 >sigma
1 10 THR 4 8 10 5 50.0 0.7 .
1 11 LYS 7 7 11 2 18.2 -0.9 .
1 12 ALA 3 10 15 4 26.7 -0.5 .
1 13 VAL 5 7 25 4 16.0 -1.0 >sigma
1 14 CYS 4 6 14 3 21.4 -0.7 .
1 15 VAL 5 8 17 4 23.5 -0.6 .
1 16 LEU 7 8 25 2 8.0 -1.4 >sigma
1 17 LYS 7 5 22 4 18.2 -0.9 .
1 18 GLY 3 5 8 3 37.5 0.1 .
1 19 ASP 4 6 8 4 50.0 0.7 .
1 20 GLY 3 3 6 2 33.3 -0.1 .
1 21 PRO 5 0 14 0 0.0 -1.8 >sigma
1 22 VAL 5 8 16 3 18.8 -0.9 .
1 23 GLN 7 9 18 3 16.7 -1.0 .
1 24 GLY 3 13 11 5 45.5 0.5 .
1 25 ILE 6 12 23 6 26.1 -0.5 .
1 26 ILE 6 6 16 4 25.0 -0.5 .
1 27 ASN 6 14 16 7 43.8 0.4 .
1 28 PHE 7 12 22 7 31.8 -0.2 .
1 29 GLU 5 8 22 6 27.3 -0.4 .
1 30 GLN 7 9 18 4 22.2 -0.7 .
1 31 LYS 7 12 14 7 50.0 0.7 .
1 32 GLU 5 16 19 8 42.1 0.3 .
1 33 SER 4 12 12 7 58.3 1.2 >sigma
1 34 ASN 6 9 6 5 83.3 2.5 >sigma
1 35 GLY 3 6 7 2 28.6 -0.4 .
1 36 PRO 5 0 13 0 0.0 -1.8 >sigma
1 37 VAL 5 5 13 4 30.8 -0.2 .
1 38 LYS 7 11 10 8 80.0 2.3 >sigma
1 39 VAL 5 8 16 8 50.0 0.7 .
1 40 TRP 10 13 19 9 47.4 0.6 .
1 41 GLY 3 15 16 8 50.0 0.7 .
1 42 SER 4 22 16 11 68.8 1.7 >sigma
1 43 ILE 6 16 21 6 28.6 -0.4 .
1 44 LYS 7 4 21 2 9.5 -1.3 >sigma
1 45 GLY 3 13 16 5 31.3 -0.2 .
1 46 LEU 7 18 21 7 33.3 -0.1 .
1 47 THR 4 15 21 6 28.6 -0.4 .
1 48 GLU 5 16 15 5 33.3 -0.1 .
1 49 GLY 3 14 13 7 53.8 0.9 .
1 50 LEU 7 19 21 7 33.3 -0.1 .
1 51 HIS 6 14 20 9 45.0 0.5 .
1 52 GLY 3 16 11 8 72.7 1.9 >sigma
1 53 PHE 7 15 21 8 38.1 0.1 .
1 54 HIS 6 10 20 6 30.0 -0.3 .
1 55 VAL 5 8 17 5 29.4 -0.3 .
1 56 HIS 6 6 14 3 21.4 -0.7 .
1 57 GLU 5 12 14 8 57.1 1.1 >sigma
1 58 PHE 7 14 13 8 61.5 1.3 >sigma
1 59 GLY 3 10 17 6 35.3 -0.0 .
1 60 ASP 4 3 7 2 28.6 -0.4 .
1 61 ASN 6 6 9 4 44.4 0.5 .
1 62 THR 4 8 14 6 42.9 0.4 .
1 63 ALA 3 4 11 3 27.3 -0.4 .
1 64 GLY 3 4 12 2 16.7 -1.0 .
1 65 CYS 4 5 11 4 36.4 0.0 .
1 66 THR 4 11 12 5 41.7 0.3 .
1 67 SER 4 10 11 4 36.4 0.0 .
1 68 ALA 3 8 17 5 29.4 -0.3 .
1 69 GLY 3 5 8 3 37.5 0.1 .
1 70 PRO 5 0 8 0 0.0 -1.8 >sigma
1 71 HIS 6 5 9 3 33.3 -0.1 .
1 72 PHE 7 5 7 5 71.4 1.8 >sigma
1 73 ASN 6 5 7 2 28.6 -0.4 .
1 74 PRO 5 0 14 0 0.0 -1.8 >sigma
1 75 LEU 7 5 10 2 20.0 -0.8 .
1 76 SER 4 9 8 4 50.0 0.7 .
1 77 ARG 7 5 6 2 33.3 -0.1 .
1 78 LYS 7 10 10 5 50.0 0.7 .
1 79 HIS 6 10 8 7 87.5 2.7 >sigma
1 80 GLY 3 8 8 6 75.0 2.0 >sigma
1 81 GLY 3 4 6 2 33.3 -0.1 .
1 82 PRO 5 0 7 0 0.0 -1.8 >sigma
1 83 LYS 7 9 8 4 50.0 0.7 .
1 84 ASP 4 7 8 4 50.0 0.7 .
1 85 GLU 5 3 11 3 27.3 -0.4 .
1 86 GLU 5 5 13 2 15.4 -1.0 >sigma
1 87 ARG 7 12 11 4 36.4 0.0 .
1 88 HIS 6 10 14 5 35.7 0.0 .
1 89 VAL 5 11 19 6 31.6 -0.2 .
1 90 GLY 3 10 12 7 58.3 1.2 >sigma
1 91 ASP 4 9 10 2 20.0 -0.8 .
1 92 LEU 7 8 15 4 26.7 -0.5 .
1 93 GLY 3 6 14 2 14.3 -1.1 >sigma
1 94 ASN 6 11 15 5 33.3 -0.1 .
1 95 VAL 5 12 16 6 37.5 0.1 .
1 96 THR 4 9 18 5 27.8 -0.4 .
1 97 ALA 3 11 10 5 50.0 0.7 .
1 98 ASP 4 9 7 5 71.4 1.8 >sigma
1 99 LYS 7 11 13 5 38.5 0.1 .
1 100 ASP 4 11 12 4 33.3 -0.1 .
1 101 GLY 3 16 10 5 50.0 0.7 .
1 102 VAL 5 15 14 6 42.9 0.4 .
1 103 ALA 3 16 9 7 77.8 2.2 >sigma
1 104 ASP 4 16 12 8 66.7 1.6 >sigma
1 105 VAL 5 19 22 8 36.4 0.0 .
1 106 SER 4 11 16 8 50.0 0.7 .
1 107 ILE 6 8 17 4 23.5 -0.6 .
1 108 GLU 5 5 21 1 4.8 -1.6 >sigma
1 109 ASP 4 8 17 4 23.5 -0.6 .
1 110 SER 4 10 14 4 28.6 -0.4 .
1 111 VAL 5 6 23 2 8.7 -1.4 >sigma
1 112 ILE 6 3 18 1 5.6 -1.6 >sigma
1 113 SER 4 3 13 3 23.1 -0.6 .
1 114 LEU 7 8 17 5 29.4 -0.3 .
1 115 SER 4 6 15 3 20.0 -0.8 .
1 116 GLY 3 3 12 3 25.0 -0.5 .
1 117 ASP 4 9 13 3 23.1 -0.6 .
1 118 HIS 6 13 14 6 42.9 0.4 .
1 119 CYS 4 8 14 6 42.9 0.4 .
1 120 ILE 6 9 18 4 22.2 -0.7 .
1 121 ILE 6 11 19 3 15.8 -1.0 >sigma
1 122 GLY 3 9 21 5 23.8 -0.6 .
1 123 ARG 7 10 20 6 30.0 -0.3 .
1 124 THR 4 8 14 5 35.7 0.0 .
1 125 LEU 7 12 24 5 20.8 -0.8 .
1 126 VAL 5 13 25 6 24.0 -0.6 .
1 127 VAL 5 8 29 5 17.2 -0.9 .
1 128 HIS 6 8 19 5 26.3 -0.5 .
1 129 GLU 5 6 12 2 16.7 -1.0 .
1 130 LYS 7 1 22 1 4.5 -1.6 >sigma
1 131 ALA 3 8 16 4 25.0 -0.5 .
1 132 ASP 4 13 14 4 28.6 -0.4 .
1 133 ASP 4 4 14 2 14.3 -1.1 >sigma
1 134 LEU 7 14 15 6 40.0 0.2 .
1 135 GLY 3 8 11 5 45.5 0.5 .
1 136 LYS 7 11 13 6 46.2 0.5 .
1 137 GLY 3 9 11 5 45.5 0.5 .
1 138 GLY 3 6 7 3 42.9 0.4 .
1 139 ASN 6 12 9 6 66.7 1.6 >sigma
1 140 GLU 5 7 8 3 37.5 0.1 .
1 141 GLU 5 7 13 4 30.8 -0.2 .
1 142 SER 4 9 11 2 18.2 -0.9 .
1 143 THR 4 2 9 1 11.1 -1.3 >sigma
1 144 LYS 7 10 10 2 20.0 -0.8 .
1 145 THR 4 6 10 3 30.0 -0.3 .
1 146 GLY 3 8 7 2 28.6 -0.4 .
1 147 ASN 6 13 13 5 38.5 0.1 .
1 148 ALA 3 10 7 5 71.4 1.8 >sigma
1 149 GLY 3 10 8 4 50.0 0.7 .
1 150 SER 4 11 12 4 33.3 -0.1 .
1 151 ARG 7 14 14 5 35.7 0.0 .
1 152 LEU 7 12 12 6 50.0 0.7 .
1 153 ALA 3 9 11 4 36.4 0.0 .
1 154 CYS 4 9 13 6 46.2 0.5 .
1 155 GLY 3 8 19 5 26.3 -0.5 .
1 156 VAL 5 0 15 0 0.0 -1.8 >sigma
1 157 ILE 6 7 19 4 21.1 -0.8 .
1 158 GLY 3 9 11 6 54.5 1.0 .
1 159 ILE 6 9 10 7 70.0 1.8 >sigma
1 160 ALA 3 8 10 7 70.0 1.8 >sigma
1 161 GLN 7 5 5 4 80.0 2.3 >sigma
stop_
save_
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