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 |
|
|
453386 |
2yrq   |
11147 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2yrq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 173
_NOE_completeness_stats.Total_atom_count 2770
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 973
_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 64.3
_NOE_completeness_stats.Constraint_unexpanded_count 3316
_NOE_completeness_stats.Constraint_count 3316
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2337
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 13
_NOE_completeness_stats.Constraint_intraresidue_count 877
_NOE_completeness_stats.Constraint_surplus_count 364
_NOE_completeness_stats.Constraint_observed_count 2062
_NOE_completeness_stats.Constraint_expected_count 2016
_NOE_completeness_stats.Constraint_matched_count 1297
_NOE_completeness_stats.Constraint_unmatched_count 765
_NOE_completeness_stats.Constraint_exp_nonobs_count 719
_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 784 842 522 62.0 -1.0 .
medium-range 776 647 432 66.8 0.8 .
long-range 502 527 343 65.1 0.2 .
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 18 17 0 0 9 6 1 1 0 0 . 0 94.4 94.4
shell 2.00 2.50 175 162 0 12 57 61 24 6 2 0 . 0 92.6 92.7
shell 2.50 3.00 419 356 0 1 85 170 66 27 7 0 . 0 85.0 87.4
shell 3.00 3.50 508 319 0 0 18 109 97 63 28 4 . 0 62.8 76.3
shell 3.50 4.00 896 443 0 0 1 82 167 130 56 7 . 0 49.4 64.3
shell 4.00 4.50 1230 410 0 0 0 3 81 194 117 15 . 0 33.3 52.6
shell 4.50 5.00 1886 247 0 0 0 0 3 78 124 42 . 0 13.1 38.1
shell 5.00 5.50 2279 97 0 0 0 0 0 5 37 55 . 0 4.3 27.7
shell 5.50 6.00 2707 11 0 0 0 0 0 0 5 6 . 0 0.4 20.4
shell 6.00 6.50 2768 0 0 0 0 0 0 0 0 0 . 0 0.0 16.0
shell 6.50 7.00 3101 0 0 0 0 0 0 0 0 0 . 0 0.0 12.9
shell 7.00 7.50 3121 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8
shell 7.50 8.00 3345 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 8.00 8.50 3428 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 8.50 9.00 3564 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
sums . . 29445 2062 0 13 170 431 439 504 376 129 . 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 GLY 3 0 2 0 0.0 -3.3 >sigma
1 2 SER 4 0 5 0 0.0 -3.3 >sigma
1 3 SER 4 0 7 0 0.0 -3.3 >sigma
1 4 GLY 3 0 7 0 0.0 -3.3 >sigma
1 5 SER 4 0 6 0 0.0 -3.3 >sigma
1 6 SER 4 0 7 0 0.0 -3.3 >sigma
1 7 GLY 3 0 7 0 0.0 -3.3 >sigma
1 8 MET 6 2 8 2 25.0 -2.0 >sigma
1 9 GLY 3 4 8 4 50.0 -0.7 .
1 10 LYS 7 4 8 4 50.0 -0.7 .
1 11 GLY 3 5 8 3 37.5 -1.3 >sigma
1 12 ASP 4 8 13 5 38.5 -1.3 >sigma
1 13 PRO 5 8 10 7 70.0 0.4 .
1 14 LYS 7 12 19 9 47.4 -0.8 .
1 15 LYS 7 21 17 13 76.5 0.8 .
1 16 PRO 5 22 28 15 53.6 -0.5 .
1 17 ARG 7 9 7 6 85.7 1.3 >sigma
1 18 GLY 3 13 12 11 91.7 1.6 >sigma
1 19 LYS 7 23 31 18 58.1 -0.2 .
1 20 MET 6 35 31 24 77.4 0.8 .
1 21 SER 4 21 16 12 75.0 0.7 .
1 22 SER 4 36 27 21 77.8 0.8 .
1 23 TYR 6 55 39 28 71.8 0.5 .
1 24 ALA 3 28 25 15 60.0 -0.1 .
1 25 PHE 7 49 44 27 61.4 -0.1 .
1 26 PHE 7 81 69 53 76.8 0.8 .
1 27 VAL 5 46 37 25 67.6 0.3 .
1 28 GLN 7 39 29 20 69.0 0.4 .
1 29 THR 4 34 22 19 86.4 1.3 >sigma
1 30 CYS 4 21 19 16 84.2 1.2 >sigma
1 31 ARG 7 40 42 27 64.3 0.1 .
1 32 GLU 5 16 21 12 57.1 -0.3 .
1 33 GLU 5 21 17 11 64.7 0.1 .
1 34 HIS 6 49 31 25 80.6 1.0 .
1 35 LYS 7 17 29 9 31.0 -1.7 >sigma
1 36 LYS 7 12 16 7 43.8 -1.0 .
1 37 LYS 7 18 16 9 56.3 -0.3 .
1 38 HIS 6 32 22 20 90.9 1.5 >sigma
1 39 PRO 5 18 10 9 90.0 1.5 >sigma
1 40 ASP 4 13 10 8 80.0 1.0 .
1 41 ALA 3 22 15 12 80.0 1.0 .
1 42 SER 4 8 5 4 80.0 1.0 .
1 43 VAL 5 24 24 14 58.3 -0.2 .
1 44 ASN 6 28 22 20 90.9 1.5 >sigma
1 45 PHE 7 11 11 9 81.8 1.0 >sigma
1 46 SER 4 13 14 10 71.4 0.5 .
1 47 GLU 5 26 27 20 74.1 0.6 .
1 48 PHE 7 51 43 36 83.7 1.2 >sigma
1 49 SER 4 22 18 15 83.3 1.1 >sigma
1 50 LYS 7 15 19 9 47.4 -0.8 .
1 51 LYS 7 16 25 13 52.0 -0.6 .
1 52 CYS 4 33 30 20 66.7 0.2 .
1 53 SER 4 23 18 11 61.1 -0.1 .
1 54 GLU 5 8 19 7 36.8 -1.4 >sigma
1 55 ARG 7 28 30 16 53.3 -0.5 .
1 56 TRP 10 90 77 61 79.2 0.9 .
1 57 LYS 7 27 27 16 59.3 -0.2 .
1 58 THR 4 15 22 12 54.5 -0.4 .
1 59 MET 6 56 47 37 78.7 0.9 .
1 60 SER 4 22 15 11 73.3 0.6 .
1 61 ALA 3 16 11 9 81.8 1.0 >sigma
1 62 LYS 7 11 15 7 46.7 -0.8 .
1 63 GLU 5 29 39 21 53.8 -0.5 .
1 64 LYS 7 55 56 40 71.4 0.5 .
1 65 GLY 3 19 13 8 61.5 -0.0 .
1 66 LYS 7 20 30 14 46.7 -0.8 .
1 67 PHE 7 61 61 41 67.2 0.3 .
1 68 GLU 5 35 23 18 78.3 0.9 .
1 69 ASP 4 19 16 13 81.3 1.0 >sigma
1 70 MET 6 20 24 14 58.3 -0.2 .
1 71 ALA 3 24 27 19 70.4 0.4 .
1 72 LYS 7 15 17 10 58.8 -0.2 .
1 73 ALA 3 13 14 8 57.1 -0.3 .
1 74 ASP 4 28 25 14 56.0 -0.3 .
1 75 LYS 7 13 21 9 42.9 -1.0 >sigma
1 76 ALA 3 18 18 11 61.1 -0.1 .
1 77 ARG 7 22 28 13 46.4 -0.9 .
1 78 TYR 6 47 52 34 65.4 0.2 .
1 79 GLU 5 21 19 13 68.4 0.3 .
1 80 ARG 7 9 11 7 63.6 0.1 .
1 81 GLU 5 11 20 8 40.0 -1.2 >sigma
1 82 MET 6 23 29 17 58.6 -0.2 .
1 83 LYS 7 14 15 8 53.3 -0.5 .
1 84 THR 4 15 13 8 61.5 -0.0 .
1 85 TYR 6 51 39 28 71.8 0.5 .
1 86 ILE 6 18 10 8 80.0 1.0 .
1 87 PRO 5 16 18 11 61.1 -0.1 .
1 88 PRO 5 10 10 8 80.0 1.0 .
1 89 LYS 7 8 6 5 83.3 1.1 >sigma
1 90 GLY 3 6 5 2 40.0 -1.2 >sigma
1 91 GLU 5 4 7 4 57.1 -0.3 .
1 92 THR 4 6 7 6 85.7 1.3 >sigma
1 93 LYS 7 5 7 5 71.4 0.5 .
1 94 LYS 7 5 8 5 62.5 0.0 .
1 95 LYS 7 6 8 6 75.0 0.7 .
1 96 PHE 7 8 8 7 87.5 1.4 >sigma
1 97 LYS 7 10 10 7 70.0 0.4 .
1 98 ASP 4 14 14 10 71.4 0.5 .
1 99 PRO 5 8 9 5 55.6 -0.4 .
1 100 ASN 6 9 11 7 63.6 0.1 .
1 101 ALA 3 22 18 15 83.3 1.1 >sigma
1 102 PRO 5 45 33 28 84.8 1.2 >sigma
1 103 LYS 7 14 8 5 62.5 0.0 .
1 104 ARG 7 15 13 8 61.5 -0.0 .
1 105 PRO 5 27 31 19 61.3 -0.1 .
1 106 PRO 5 20 27 15 55.6 -0.4 .
1 107 SER 4 18 15 10 66.7 0.2 .
1 108 ALA 3 39 36 24 66.7 0.2 .
1 109 PHE 7 40 46 26 56.5 -0.3 .
1 110 PHE 7 33 34 22 64.7 0.1 .
1 111 LEU 7 48 47 29 61.7 -0.0 .
1 112 PHE 7 65 66 42 63.6 0.1 .
1 113 CYS 4 32 35 22 62.9 0.0 .
1 114 SER 4 20 21 15 71.4 0.5 .
1 115 GLU 5 26 21 17 81.0 1.0 >sigma
1 116 TYR 6 45 48 27 56.3 -0.3 .
1 117 ARG 7 33 37 27 73.0 0.6 .
1 118 PRO 5 19 21 15 71.4 0.5 .
1 119 LYS 7 19 26 13 50.0 -0.7 .
1 120 ILE 6 38 52 23 44.2 -1.0 .
1 121 LYS 7 21 28 16 57.1 -0.3 .
1 122 GLY 3 14 8 5 62.5 0.0 .
1 123 GLU 5 16 13 8 61.5 -0.0 .
1 124 HIS 6 43 26 24 92.3 1.6 >sigma
1 125 PRO 5 9 9 6 66.7 0.2 .
1 126 GLY 3 6 9 4 44.4 -1.0 .
1 127 LEU 7 55 45 32 71.1 0.5 .
1 128 SER 4 26 16 14 87.5 1.4 >sigma
1 129 ILE 6 19 14 10 71.4 0.5 .
1 130 GLY 3 15 11 7 63.6 0.1 .
1 131 ASP 4 36 22 17 77.3 0.8 .
1 132 VAL 5 57 53 35 66.0 0.2 .
1 133 ALA 3 23 18 13 72.2 0.5 .
1 134 LYS 7 9 13 5 38.5 -1.3 >sigma
1 135 LYS 7 21 30 7 23.3 -2.1 >sigma
1 136 LEU 7 52 66 34 51.5 -0.6 .
1 137 GLY 3 22 14 9 64.3 0.1 .
1 138 GLU 5 22 21 14 66.7 0.2 .
1 139 MET 6 30 36 19 52.8 -0.5 .
1 140 TRP 10 88 72 47 65.3 0.2 .
1 141 ASN 6 21 15 9 60.0 -0.1 .
1 142 ASN 6 23 16 11 68.8 0.3 .
1 143 THR 4 32 27 19 70.4 0.4 .
1 144 ALA 3 19 15 10 66.7 0.2 .
1 145 ALA 3 16 15 10 66.7 0.2 .
1 146 ASP 4 14 16 12 75.0 0.7 .
1 147 ASP 4 22 19 16 84.2 1.2 >sigma
1 148 LYS 7 53 63 37 58.7 -0.2 .
1 149 GLN 7 31 27 13 48.1 -0.8 .
1 150 PRO 5 20 24 14 58.3 -0.2 .
1 151 TYR 6 66 57 46 80.7 1.0 .
1 152 GLU 5 31 26 20 76.9 0.8 .
1 153 LYS 7 22 24 12 50.0 -0.7 .
1 154 LYS 7 18 25 11 44.0 -1.0 .
1 155 ALA 3 23 26 15 57.7 -0.2 .
1 156 ALA 3 11 15 8 53.3 -0.5 .
1 157 LYS 7 14 17 11 64.7 0.1 .
1 158 LEU 7 29 36 19 52.8 -0.5 .
1 159 LYS 7 29 30 19 63.3 0.1 .
1 160 GLU 5 15 19 13 68.4 0.3 .
1 161 LYS 7 14 16 8 50.0 -0.7 .
1 162 TYR 6 54 44 35 79.5 0.9 .
1 163 GLU 5 33 27 19 70.4 0.4 .
1 164 LYS 7 17 18 11 61.1 -0.1 .
1 165 ASP 4 26 22 18 81.8 1.0 >sigma
1 166 ILE 6 63 51 37 72.5 0.6 .
1 167 ALA 3 22 18 13 72.2 0.5 .
1 168 ALA 3 13 15 9 60.0 -0.1 .
1 169 TYR 6 36 34 23 67.6 0.3 .
1 170 ARG 7 21 25 15 60.0 -0.1 .
1 171 ALA 3 12 13 9 69.2 0.4 .
1 172 LYS 7 6 9 6 66.7 0.2 .
1 173 GLY 3 4 5 3 60.0 -0.1 .
stop_
save_
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