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 |
|
|
438898 |
2k5i   |
15837 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k5i
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 162
_NOE_completeness_stats.Total_atom_count 2611
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 913
_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 62.8
_NOE_completeness_stats.Constraint_unexpanded_count 4760
_NOE_completeness_stats.Constraint_count 4760
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2567
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 78
_NOE_completeness_stats.Constraint_intraresidue_count 846
_NOE_completeness_stats.Constraint_surplus_count 298
_NOE_completeness_stats.Constraint_observed_count 3538
_NOE_completeness_stats.Constraint_expected_count 2360
_NOE_completeness_stats.Constraint_matched_count 1482
_NOE_completeness_stats.Constraint_unmatched_count 2056
_NOE_completeness_stats.Constraint_exp_nonobs_count 878
_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 1122 681 440 64.6 0.3 .
medium-range 742 411 271 65.9 0.7 .
long-range 1674 1268 771 60.8 -1.0 .
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 33 24 0 0 3 3 7 4 3 1 . 3 72.7 72.7
shell 2.00 2.50 303 215 0 0 10 30 73 47 29 13 . 13 71.0 71.1
shell 2.50 3.00 417 314 0 0 3 23 68 95 48 35 . 42 75.3 73.4
shell 3.00 3.50 660 430 0 0 0 13 57 101 95 74 . 90 65.2 69.6
shell 3.50 4.00 947 499 0 0 0 3 18 85 119 122 . 152 52.7 62.8
shell 4.00 4.50 1637 720 0 0 0 0 8 56 124 208 . 324 44.0 55.1
shell 4.50 5.00 2217 572 0 0 0 0 0 6 47 113 . 406 25.8 44.6
shell 5.00 5.50 2709 392 0 0 0 0 0 0 5 40 . 347 14.5 35.5
shell 5.50 6.00 3046 228 0 0 0 0 0 0 0 3 . 225 7.5 28.4
shell 6.00 6.50 3415 96 0 0 0 0 0 0 0 0 . 96 2.8 22.7
shell 6.50 7.00 3688 39 0 0 0 0 0 0 0 0 . 39 1.1 18.5
shell 7.00 7.50 4122 7 0 0 0 0 0 0 0 0 . 7 0.2 15.2
shell 7.50 8.00 4487 2 0 0 0 0 0 0 0 0 . 2 0.0 12.8
shell 8.00 8.50 4785 0 0 0 0 0 0 0 0 0 . 0 0.0 10.9
shell 8.50 9.00 5008 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
sums . . 37474 3538 0 0 16 72 231 394 470 609 . 1,746 . .
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 40 22 17 77.3 0.8 .
1 2 LYS 7 29 25 11 44.0 -1.1 >sigma
1 3 LEU 7 58 71 32 45.1 -1.1 >sigma
1 4 SER 4 44 27 17 63.0 -0.0 .
1 5 ARG 7 41 22 12 54.5 -0.5 .
1 6 LEU 7 66 63 28 44.4 -1.1 >sigma
1 7 VAL 5 50 37 23 62.2 -0.1 .
1 8 PRO 5 17 24 11 45.8 -1.0 >sigma
1 9 GLY 3 13 11 5 45.5 -1.0 >sigma
1 10 VAL 5 41 40 21 52.5 -0.6 .
1 11 PRO 5 20 19 11 57.9 -0.3 .
1 12 ALA 3 67 31 27 87.1 1.4 >sigma
1 13 ARG 7 67 31 27 87.1 1.4 >sigma
1 14 ILE 6 75 68 30 44.1 -1.1 >sigma
1 15 LYS 7 47 35 19 54.3 -0.5 .
1 16 ARG 7 31 28 16 57.1 -0.4 .
1 17 LEU 7 58 56 30 53.6 -0.6 .
1 18 GLU 5 31 13 11 84.6 1.2 >sigma
1 19 VAL 5 75 47 34 72.3 0.5 .
1 20 SER 4 23 10 7 70.0 0.4 .
1 21 GLY 3 15 8 5 62.5 -0.0 .
1 22 GLU 5 25 7 3 42.9 -1.2 >sigma
1 23 LEU 7 87 53 37 69.8 0.4 .
1 24 HIS 6 69 32 26 81.3 1.0 >sigma
1 25 GLU 5 39 15 10 66.7 0.2 .
1 26 LYS 7 56 33 23 69.7 0.4 .
1 27 LEU 7 100 75 45 60.0 -0.2 .
1 28 VAL 5 34 32 14 43.8 -1.1 >sigma
1 29 GLY 3 25 13 9 69.2 0.3 .
1 30 MET 6 75 44 33 75.0 0.7 .
1 31 GLY 3 31 17 12 70.6 0.4 .
1 32 PHE 7 112 81 57 70.4 0.4 .
1 33 VAL 5 51 23 16 69.6 0.4 .
1 34 PRO 5 16 18 8 44.4 -1.1 >sigma
1 35 GLY 3 22 10 7 70.0 0.4 .
1 36 GLU 5 43 19 12 63.2 -0.0 .
1 37 GLU 5 42 18 17 94.4 1.8 >sigma
1 38 ILE 6 107 61 41 67.2 0.2 .
1 39 GLU 5 65 27 19 70.4 0.4 .
1 40 ILE 6 69 55 31 56.4 -0.4 .
1 41 VAL 5 58 37 22 59.5 -0.2 .
1 42 GLN 7 47 28 20 71.4 0.5 .
1 43 VAL 5 51 27 18 66.7 0.2 .
1 44 ALA 3 47 17 15 88.2 1.5 >sigma
1 45 PRO 5 23 11 6 54.5 -0.5 .
1 46 LEU 7 34 16 10 62.5 -0.0 .
1 47 GLY 3 23 10 7 70.0 0.4 .
1 48 ASP 4 28 23 13 56.5 -0.4 .
1 49 PRO 5 32 27 15 55.6 -0.4 .
1 50 ILE 6 72 52 35 67.3 0.2 .
1 51 VAL 5 51 40 21 52.5 -0.6 .
1 52 CYS 4 74 27 21 77.8 0.8 .
1 53 LYS 7 81 37 27 73.0 0.6 .
1 54 ILE 6 94 53 38 71.7 0.5 .
1 55 GLY 3 15 7 4 57.1 -0.4 .
1 56 ASN 6 17 8 4 50.0 -0.8 .
1 57 ARG 7 46 22 15 68.2 0.3 .
1 58 ASN 6 47 24 18 75.0 0.7 .
1 59 ILE 6 96 49 41 83.7 1.2 >sigma
1 60 THR 4 41 16 10 62.5 -0.0 .
1 61 LEU 7 98 54 41 75.9 0.7 .
1 62 ARG 7 48 37 18 48.6 -0.9 .
1 63 LYS 7 39 24 16 66.7 0.2 .
1 64 ARG 7 28 20 12 60.0 -0.2 .
1 65 GLU 5 61 39 27 69.2 0.3 .
1 66 ALA 3 57 37 31 83.8 1.2 >sigma
1 67 ASP 4 25 24 11 45.8 -1.0 >sigma
1 68 LEU 7 53 39 24 61.5 -0.1 .
1 69 ILE 6 92 68 36 52.9 -0.6 .
1 70 GLU 5 23 26 12 46.2 -1.0 .
1 71 VAL 5 61 55 28 50.9 -0.7 .
1 72 GLU 5 41 29 19 65.5 0.1 .
1 73 VAL 5 59 39 25 64.1 0.1 .
1 74 VAL 5 55 28 24 85.7 1.3 >sigma
1 75 GLY 3 18 13 10 76.9 0.8 .
1 76 GLY 3 7 7 3 42.9 -1.2 >sigma
1 77 GLU 5 61 30 23 76.7 0.8 .
1 78 LEU 7 79 59 40 67.8 0.3 .
1 79 PRO 5 63 44 25 56.8 -0.4 .
1 80 LEU 7 94 66 46 69.7 0.4 .
1 81 ILE 6 68 46 30 65.2 0.1 .
1 82 LEU 7 53 62 25 40.3 -1.3 >sigma
1 83 ALA 3 41 25 18 72.0 0.5 .
1 84 ASP 4 20 9 6 66.7 0.2 .
1 85 ASP 4 9 9 6 66.7 0.2 .
1 86 GLY 3 14 13 5 38.5 -1.4 >sigma
1 87 THR 4 50 30 19 63.3 0.0 .
1 88 TYR 6 62 61 32 52.5 -0.6 .
1 89 GLU 5 42 38 20 52.6 -0.6 .
1 90 ILE 6 71 64 33 51.6 -0.7 .
1 91 THR 4 38 29 17 58.6 -0.3 .
1 92 LYS 7 72 32 19 59.4 -0.2 .
1 93 LEU 7 57 47 22 46.8 -1.0 .
1 94 ASN 6 59 25 22 88.0 1.4 >sigma
1 95 GLY 3 15 9 6 66.7 0.2 .
1 96 GLY 3 14 9 4 44.4 -1.1 >sigma
1 97 ARG 7 17 11 7 63.6 0.0 .
1 98 ARG 7 20 14 10 71.4 0.5 .
1 99 PHE 7 69 55 37 67.3 0.2 .
1 100 LEU 7 56 32 22 68.8 0.3 .
1 101 PHE 7 45 23 20 87.0 1.4 >sigma
1 102 ARG 7 38 24 18 75.0 0.7 .
1 103 MET 6 71 49 35 71.4 0.5 .
1 104 LYS 7 33 23 13 56.5 -0.4 .
1 105 ASN 6 29 19 13 68.4 0.3 .
1 106 LEU 7 44 42 20 47.6 -0.9 .
1 107 GLY 3 16 16 6 37.5 -1.5 >sigma
1 108 ILE 6 67 79 36 45.6 -1.0 >sigma
1 109 GLU 5 36 22 16 72.7 0.6 .
1 110 SER 4 32 15 14 93.3 1.8 >sigma
1 111 GLY 3 11 10 5 50.0 -0.8 .
1 112 LYS 7 49 37 23 62.2 -0.1 .
1 113 LYS 7 49 38 21 55.3 -0.5 .
1 114 ILE 6 70 69 35 50.7 -0.7 .
1 115 GLN 7 44 30 19 63.3 0.0 .
1 116 VAL 5 58 39 22 56.4 -0.4 .
1 117 SER 4 22 11 8 72.7 0.6 .
1 118 GLY 3 7 6 3 50.0 -0.8 .
1 119 ARG 7 10 7 4 57.1 -0.4 .
1 120 ARG 7 31 14 11 78.6 0.9 .
1 121 TYR 6 87 48 35 72.9 0.6 .
1 122 TYR 6 88 41 31 75.6 0.7 .
1 123 ILE 6 60 61 27 44.3 -1.1 >sigma
1 124 GLU 5 20 9 6 66.7 0.2 .
1 125 GLY 3 13 9 3 33.3 -1.7 >sigma
1 126 ARG 7 25 13 7 53.8 -0.5 .
1 127 GLU 5 24 15 13 86.7 1.4 >sigma
1 128 ILE 6 77 66 37 56.1 -0.4 .
1 129 ASP 4 20 9 7 77.8 0.8 .
1 130 LEU 7 81 56 40 71.4 0.5 .
1 131 GLY 3 18 11 9 81.8 1.1 >sigma
1 132 TYR 6 33 23 16 69.6 0.4 .
1 133 GLY 3 20 12 9 75.0 0.7 .
1 134 GLU 5 37 31 17 54.8 -0.5 .
1 135 ALA 3 64 41 32 78.0 0.9 .
1 136 THR 4 48 31 18 58.1 -0.3 .
1 137 LYS 7 53 34 20 58.8 -0.3 .
1 138 ILE 6 92 64 41 64.1 0.0 .
1 139 TRP 10 127 53 44 83.0 1.2 >sigma
1 140 VAL 5 96 62 45 72.6 0.5 .
1 141 ARG 7 54 35 23 65.7 0.1 .
1 142 ARG 7 41 25 13 52.0 -0.7 .
1 143 VAL 5 76 38 26 68.4 0.3 .
1 144 SER 4 27 13 10 76.9 0.8 .
1 145 ASP 4 30 16 11 68.8 0.3 .
1 146 ALA 3 21 12 9 75.0 0.7 .
1 147 GLY 3 16 6 5 83.3 1.2 >sigma
1 148 GLU 5 12 9 6 66.7 0.2 .
1 149 GLU 5 10 8 7 87.5 1.4 >sigma
1 150 SER 4 8 7 6 85.7 1.3 >sigma
1 151 HIS 6 7 7 4 57.1 -0.4 .
1 152 PRO 5 7 7 5 71.4 0.5 .
1 153 GLN 7 11 7 7 100.0 2.1 >sigma
1 154 LYS 7 14 8 8 100.0 2.1 >sigma
1 155 LEU 7 15 8 8 100.0 2.1 >sigma
1 156 GLU 5 11 7 6 85.7 1.3 >sigma
1 157 HIS 6 6 6 4 66.7 0.2 .
1 158 HIS 6 3 6 2 33.3 -1.7 >sigma
1 159 HIS 6 0 6 0 0.0 -3.7 >sigma
1 160 HIS 6 0 7 0 0.0 -3.7 >sigma
1 161 HIS 6 0 7 0 0.0 -3.7 >sigma
1 162 HIS 6 0 3 0 0.0 -3.7 >sigma
stop_
save_
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