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 |
|
|
503155 |
2y4w   |
17443 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2y4w
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 152
_NOE_completeness_stats.Total_atom_count 2394
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 848
_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 49.8
_NOE_completeness_stats.Constraint_unexpanded_count 2224
_NOE_completeness_stats.Constraint_count 2224
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2052
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 543
_NOE_completeness_stats.Constraint_surplus_count 193
_NOE_completeness_stats.Constraint_observed_count 1488
_NOE_completeness_stats.Constraint_expected_count 1879
_NOE_completeness_stats.Constraint_matched_count 935
_NOE_completeness_stats.Constraint_unmatched_count 553
_NOE_completeness_stats.Constraint_exp_nonobs_count 944
_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 487 697 338 48.5 -0.9 .
medium-range 380 463 231 49.9 0.1 .
long-range 621 719 366 50.9 0.8 .
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 16 10 0 4 1 4 1 0 0 0 . 0 62.5 62.5
shell 2.00 2.50 189 139 0 7 62 42 18 9 1 0 . 0 73.5 72.7
shell 2.50 3.00 318 219 0 0 52 83 58 19 7 0 . 0 68.9 70.4
shell 3.00 3.50 486 238 0 0 17 76 91 40 11 3 . 0 49.0 60.1
shell 3.50 4.00 870 329 0 0 1 48 156 89 26 9 . 0 37.8 49.8
shell 4.00 4.50 1259 265 0 0 0 5 76 108 60 16 . 0 21.0 38.2
shell 4.50 5.00 1750 183 0 0 0 2 10 56 76 39 . 0 10.5 28.3
shell 5.00 5.50 2328 90 0 0 0 0 1 5 51 33 . 0 3.9 20.4
shell 5.50 6.00 2659 13 0 0 0 0 0 1 11 1 . 0 0.5 15.0
shell 6.00 6.50 2968 2 0 0 0 0 0 0 2 0 . 0 0.1 11.6
shell 6.50 7.00 3197 0 0 0 0 0 0 0 0 0 . 0 0.0 9.3
shell 7.00 7.50 3509 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 7.50 8.00 3788 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 8.00 8.50 4036 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 4451 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
sums . . 31824 1488 0 11 133 260 411 327 245 101 . 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 MET 6 0 4 0 0.0 -2.5 >sigma
1 2 SER 4 4 9 2 22.2 -1.3 >sigma
1 3 THR 4 14 22 11 50.0 0.2 .
1 4 PRO 5 14 21 13 61.9 0.8 .
1 5 ALA 3 30 30 18 60.0 0.7 .
1 6 ARG 7 12 30 11 36.7 -0.6 .
1 7 ARG 7 10 19 8 42.1 -0.3 .
1 8 ARG 7 14 23 10 43.5 -0.2 .
1 9 LEU 7 41 36 23 63.9 0.9 .
1 10 MET 6 12 24 10 41.7 -0.3 .
1 11 ARG 7 14 22 11 50.0 0.2 .
1 12 ASP 4 19 21 14 66.7 1.1 >sigma
1 13 PHE 7 29 40 24 60.0 0.7 .
1 14 LYS 7 13 21 11 52.4 0.3 .
1 15 ARG 7 14 16 8 50.0 0.2 .
1 16 LEU 7 37 46 24 52.2 0.3 .
1 17 GLN 7 11 18 8 44.4 -0.1 .
1 18 GLU 5 17 15 8 53.3 0.3 .
1 19 ASP 4 13 9 6 66.7 1.1 >sigma
1 20 PRO 5 13 15 11 73.3 1.4 >sigma
1 21 PRO 5 23 37 18 48.6 0.1 .
1 22 VAL 5 10 9 7 77.8 1.7 >sigma
1 23 GLY 3 9 13 6 46.2 -0.1 .
1 24 VAL 5 40 51 26 51.0 0.2 .
1 25 SER 4 23 14 12 85.7 2.1 >sigma
1 26 GLY 3 27 26 16 61.5 0.8 .
1 27 ALA 3 27 20 15 75.0 1.5 >sigma
1 28 PRO 5 22 26 14 53.8 0.4 .
1 29 SER 4 12 14 8 57.1 0.5 .
1 30 GLU 5 1 9 1 11.1 -1.9 >sigma
1 31 ASN 6 2 14 1 7.1 -2.2 >sigma
1 32 ASN 6 0 14 0 0.0 -2.5 >sigma
1 33 ILE 6 19 37 14 37.8 -0.5 .
1 34 MET 6 9 19 6 31.6 -0.8 .
1 35 GLN 7 23 29 15 51.7 0.2 .
1 36 TRP 10 57 61 31 50.8 0.2 .
1 37 ASN 6 26 14 11 78.6 1.7 >sigma
1 38 ALA 3 37 26 20 76.9 1.6 >sigma
1 39 VAL 5 46 31 23 74.2 1.5 >sigma
1 40 ILE 6 65 63 42 66.7 1.1 >sigma
1 41 PHE 7 24 24 15 62.5 0.8 .
1 42 GLY 3 5 17 2 11.8 -1.9 >sigma
1 43 PRO 5 20 29 12 41.4 -0.3 .
1 44 GLU 5 13 10 7 70.0 1.2 >sigma
1 45 GLY 3 10 11 7 63.6 0.9 .
1 46 THR 4 24 26 15 57.7 0.6 .
1 47 PRO 5 17 20 11 55.0 0.4 .
1 48 PHE 7 38 52 24 46.2 -0.1 .
1 49 GLU 5 19 23 12 52.2 0.3 .
1 50 ASP 4 7 11 3 27.3 -1.1 >sigma
1 51 GLY 3 14 16 7 43.8 -0.2 .
1 52 THR 4 13 20 11 55.0 0.4 .
1 53 PHE 7 33 39 18 46.2 -0.1 .
1 54 LYS 7 21 26 15 57.7 0.6 .
1 55 LEU 7 67 53 37 69.8 1.2 >sigma
1 56 VAL 5 47 51 31 60.8 0.7 .
1 57 ILE 6 61 56 28 50.0 0.2 .
1 58 GLU 5 29 25 16 64.0 0.9 .
1 59 PHE 7 41 37 28 75.7 1.5 >sigma
1 60 SER 4 9 13 7 53.8 0.4 .
1 61 GLU 5 5 12 2 16.7 -1.6 >sigma
1 62 GLU 5 16 31 11 35.5 -0.6 .
1 63 TYR 6 21 35 12 34.3 -0.7 .
1 64 PRO 5 14 28 10 35.7 -0.6 .
1 65 ASN 6 11 15 8 53.3 0.3 .
1 66 LYS 7 25 38 17 44.7 -0.1 .
1 67 PRO 5 6 13 4 30.8 -0.9 .
1 68 PRO 5 17 19 10 52.6 0.3 .
1 69 THR 4 22 20 12 60.0 0.7 .
1 70 VAL 5 36 42 18 42.9 -0.2 .
1 71 ARG 7 24 32 17 53.1 0.3 .
1 72 PHE 7 52 46 29 63.0 0.9 .
1 73 LEU 7 24 32 18 56.3 0.5 .
1 74 SER 4 12 10 6 60.0 0.7 .
1 75 LYS 7 5 9 4 44.4 -0.1 .
1 76 MET 6 13 24 8 33.3 -0.7 .
1 77 PHE 7 17 33 14 42.4 -0.3 .
1 78 HIS 6 14 16 6 37.5 -0.5 .
1 79 PRO 5 14 24 6 25.0 -1.2 >sigma
1 80 ASN 6 10 26 5 19.2 -1.5 >sigma
1 81 VAL 5 28 27 14 51.9 0.3 .
1 82 TYR 6 21 32 16 50.0 0.2 .
1 83 ALA 3 5 11 3 27.3 -1.1 >sigma
1 84 ASP 4 6 13 4 30.8 -0.9 .
1 85 GLY 3 16 16 9 56.3 0.5 .
1 86 SER 4 19 21 14 66.7 1.1 >sigma
1 87 ILE 6 42 51 27 52.9 0.3 .
1 88 CYS 4 13 15 8 53.3 0.3 .
1 89 LEU 7 24 41 14 34.1 -0.7 .
1 90 ASP 4 4 15 2 13.3 -1.8 >sigma
1 91 ILE 6 36 51 22 43.1 -0.2 .
1 92 LEU 7 19 27 12 44.4 -0.1 .
1 93 GLN 7 12 18 6 33.3 -0.7 .
1 94 ASN 6 3 8 2 25.0 -1.2 >sigma
1 95 ARG 7 8 15 5 33.3 -0.7 .
1 96 TRP 10 24 28 11 39.3 -0.4 .
1 97 SER 4 12 19 8 42.1 -0.3 .
1 98 PRO 5 4 13 2 15.4 -1.7 >sigma
1 99 THR 4 7 13 6 46.2 -0.1 .
1 100 TYR 6 13 30 9 30.0 -0.9 .
1 101 ASP 4 13 16 10 62.5 0.8 .
1 102 VAL 5 34 38 18 47.4 0.0 .
1 103 SER 4 20 26 12 46.2 -0.1 .
1 104 SER 4 14 22 8 36.4 -0.6 .
1 105 ILE 6 33 49 25 51.0 0.2 .
1 106 LEU 7 50 68 28 41.2 -0.3 .
1 107 THR 4 32 23 17 73.9 1.4 >sigma
1 108 SER 4 26 28 15 53.6 0.3 .
1 109 ILE 6 52 67 36 53.7 0.4 .
1 110 GLN 7 37 45 26 57.8 0.6 .
1 111 SER 4 14 17 9 52.9 0.3 .
1 112 LEU 7 23 33 13 39.4 -0.4 .
1 113 LEU 7 46 45 25 55.6 0.5 .
1 114 ASP 4 24 23 15 65.2 1.0 .
1 115 GLU 5 12 11 9 81.8 1.9 >sigma
1 116 PRO 5 10 15 7 46.7 -0.0 .
1 117 ASN 6 14 12 9 75.0 1.5 >sigma
1 118 PRO 5 6 7 5 71.4 1.3 >sigma
1 119 ASN 6 4 11 3 27.3 -1.1 >sigma
1 120 SER 4 2 7 1 14.3 -1.8 >sigma
1 121 PRO 5 11 14 8 57.1 0.5 .
1 122 ALA 3 20 21 14 66.7 1.1 >sigma
1 123 ASN 6 17 27 11 40.7 -0.3 .
1 124 SER 4 0 7 0 0.0 -2.5 >sigma
1 125 GLN 7 8 21 6 28.6 -1.0 >sigma
1 126 ALA 3 22 29 12 41.4 -0.3 .
1 127 ALA 3 22 23 14 60.9 0.7 .
1 128 GLN 7 12 23 9 39.1 -0.4 .
1 129 LEU 7 39 42 23 54.8 0.4 .
1 130 TYR 6 16 24 11 45.8 -0.1 .
1 131 GLN 7 10 19 6 31.6 -0.8 .
1 132 GLU 5 10 23 9 39.1 -0.4 .
1 133 ASN 6 15 24 11 45.8 -0.1 .
1 134 LYS 7 11 13 7 53.8 0.4 .
1 135 ARG 7 6 14 5 35.7 -0.6 .
1 136 GLU 5 19 27 12 44.4 -0.1 .
1 137 TYR 6 33 34 18 52.9 0.3 .
1 138 GLU 5 20 20 15 75.0 1.5 >sigma
1 139 LYS 7 15 15 11 73.3 1.4 >sigma
1 140 ARG 7 16 27 14 51.9 0.3 .
1 141 VAL 5 46 39 27 69.2 1.2 >sigma
1 142 SER 4 14 15 10 66.7 1.1 >sigma
1 143 ALA 3 14 21 11 52.4 0.3 .
1 144 ILE 6 40 56 31 55.4 0.4 .
1 145 VAL 5 42 42 28 66.7 1.1 >sigma
1 146 GLU 5 10 18 9 50.0 0.2 .
1 147 GLN 7 8 16 5 31.3 -0.9 .
1 148 SER 4 6 8 2 25.0 -1.2 >sigma
1 149 TRP 10 13 19 6 31.6 -0.8 .
1 150 ASN 6 0 7 0 0.0 -2.5 >sigma
1 151 ASP 4 0 7 0 0.0 -2.5 >sigma
1 152 SER 4 0 4 0 0.0 -2.5 >sigma
stop_
save_
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