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 |
|
|
564755 |
2m3s   |
18976 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m3s
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 155
_NOE_completeness_stats.Total_atom_count 2325
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 804
_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 45.4
_NOE_completeness_stats.Constraint_unexpanded_count 2116
_NOE_completeness_stats.Constraint_count 2116
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2033
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 465
_NOE_completeness_stats.Constraint_surplus_count 173
_NOE_completeness_stats.Constraint_observed_count 1478
_NOE_completeness_stats.Constraint_expected_count 1892
_NOE_completeness_stats.Constraint_matched_count 859
_NOE_completeness_stats.Constraint_unmatched_count 619
_NOE_completeness_stats.Constraint_exp_nonobs_count 1033
_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 535 667 344 51.6 1.0 >sigma
medium-range 509 550 235 42.7 -0.4 .
long-range 434 675 280 41.5 -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 11 10 0 0 1 2 2 4 1 0 . 0 90.9 90.9
shell 2.00 2.50 135 82 0 2 0 10 34 21 10 5 . 0 60.7 63.0
shell 2.50 3.00 364 240 0 0 1 17 100 79 23 15 . 5 65.9 65.1
shell 3.00 3.50 507 227 0 0 1 13 36 73 53 36 . 15 44.8 55.0
shell 3.50 4.00 875 300 0 0 0 6 29 70 86 74 . 35 34.3 45.4
shell 4.00 4.50 1215 245 0 0 0 2 24 35 65 83 . 36 20.2 35.5
shell 4.50 5.00 1719 170 0 0 0 0 5 24 46 69 . 26 9.9 26.4
shell 5.00 5.50 2292 143 0 0 0 0 0 8 42 63 . 30 6.2 19.9
shell 5.50 6.00 2560 46 0 0 0 0 0 2 6 24 . 14 1.8 15.1
shell 6.00 6.50 2764 13 0 0 0 0 0 0 1 7 . 5 0.5 11.9
shell 6.50 7.00 3004 2 0 0 0 0 0 0 0 2 . 0 0.1 9.6
shell 7.00 7.50 3140 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 7.50 8.00 3420 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 8.00 8.50 3765 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.50 9.00 3733 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 29504 1478 0 2 3 50 230 316 333 378 . 166 . .
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 SER 4 1 5 0 0.0 -3.3 >sigma
1 2 LEU 7 8 15 3 20.0 -1.9 >sigma
1 3 MET 6 7 21 3 14.3 -2.3 >sigma
1 4 ALA 3 14 17 7 41.2 -0.3 .
1 5 ASP 4 14 11 6 54.5 0.7 .
1 6 GLN 7 19 16 5 31.3 -1.0 >sigma
1 7 LEU 7 24 40 12 30.0 -1.1 >sigma
1 8 THR 4 13 20 9 45.0 -0.0 .
1 9 GLU 5 20 16 11 68.8 1.7 >sigma
1 10 GLU 5 10 16 7 43.8 -0.1 .
1 11 GLN 7 28 38 13 34.2 -0.8 .
1 12 ILE 6 51 48 28 58.3 1.0 .
1 13 ALA 3 27 25 13 52.0 0.5 .
1 14 GLU 5 17 16 9 56.3 0.8 .
1 15 PHE 7 35 46 20 43.5 -0.1 .
1 16 LYS 7 34 36 16 44.4 -0.1 .
1 17 GLU 5 14 20 8 40.0 -0.4 .
1 18 ALA 3 22 23 15 65.2 1.5 >sigma
1 19 PHE 7 33 67 24 35.8 -0.7 .
1 20 SER 4 8 16 5 31.3 -1.0 >sigma
1 21 LEU 7 19 17 11 64.7 1.4 >sigma
1 22 PHE 7 29 42 23 54.8 0.7 .
1 23 ASP 4 20 23 11 47.8 0.2 .
1 24 LYS 7 19 26 10 38.5 -0.5 .
1 25 ASP 4 9 8 4 50.0 0.3 .
1 26 GLY 3 5 9 4 44.4 -0.1 .
1 27 ASP 4 5 6 3 50.0 0.3 .
1 28 GLY 3 7 11 4 36.4 -0.7 .
1 29 THR 4 10 21 7 33.3 -0.9 .
1 30 ILE 6 52 70 35 50.0 0.3 .
1 31 THR 4 15 21 10 47.6 0.2 .
1 32 THR 4 32 40 23 57.5 0.9 .
1 33 LYS 7 8 13 6 46.2 0.1 .
1 34 GLU 5 30 34 18 52.9 0.6 .
1 35 LEU 7 48 58 24 41.4 -0.3 .
1 36 GLY 3 14 26 11 42.3 -0.2 .
1 37 THR 4 15 23 8 34.8 -0.8 .
1 38 VAL 5 36 40 23 57.5 0.9 .
1 39 MET 6 20 38 10 26.3 -1.4 >sigma
1 40 ARG 7 16 25 8 32.0 -1.0 .
1 41 SER 4 13 11 6 54.5 0.7 .
1 42 LEU 7 14 19 6 31.6 -1.0 >sigma
1 43 GLY 3 7 8 3 37.5 -0.6 .
1 44 GLN 7 9 18 6 33.3 -0.9 .
1 45 ASN 6 5 8 3 37.5 -0.6 .
1 46 PRO 5 26 34 19 55.9 0.8 .
1 47 THR 4 17 18 8 44.4 -0.1 .
1 48 GLU 5 18 15 9 60.0 1.1 >sigma
1 49 ALA 3 14 16 8 50.0 0.3 .
1 50 GLU 5 26 27 16 59.3 1.0 >sigma
1 51 LEU 7 65 77 42 54.5 0.7 .
1 52 GLN 7 39 34 22 64.7 1.4 >sigma
1 53 ASP 4 20 16 11 68.8 1.7 >sigma
1 54 MET 6 34 24 13 54.2 0.7 .
1 55 ILE 6 52 60 32 53.3 0.6 .
1 56 ASN 6 28 20 14 70.0 1.8 >sigma
1 57 GLU 5 15 16 9 56.3 0.8 .
1 58 VAL 5 29 40 15 37.5 -0.6 .
1 59 ASP 4 22 19 9 47.4 0.2 .
1 60 ALA 3 13 8 5 62.5 1.3 >sigma
1 61 ASP 4 9 9 5 55.6 0.8 .
1 62 GLY 3 12 9 5 55.6 0.8 .
1 63 ASN 6 4 12 2 16.7 -2.1 >sigma
1 64 GLY 3 7 11 5 45.5 0.0 .
1 65 THR 4 19 30 11 36.7 -0.6 .
1 66 ILE 6 56 71 33 46.5 0.1 .
1 67 ASP 4 16 23 11 47.8 0.2 .
1 68 PHE 7 33 51 27 52.9 0.6 .
1 69 PRO 5 13 19 10 52.6 0.5 .
1 70 GLU 5 19 36 12 33.3 -0.9 .
1 71 PHE 7 40 71 26 36.6 -0.6 .
1 72 LEU 7 40 44 23 52.3 0.5 .
1 73 THR 4 14 16 9 56.3 0.8 .
1 74 MET 6 27 52 20 38.5 -0.5 .
1 75 MET 6 18 35 11 31.4 -1.0 >sigma
1 76 ALA 3 16 17 8 47.1 0.1 .
1 77 ARG 7 7 11 4 36.4 -0.7 .
1 78 LYS 7 9 16 5 31.3 -1.0 >sigma
1 79 MET 6 13 16 7 43.8 -0.1 .
1 80 LYS 7 11 10 6 60.0 1.1 >sigma
1 81 ASP 4 7 9 5 55.6 0.8 .
1 82 THR 4 8 9 5 55.6 0.8 .
1 83 ASP 4 11 11 4 36.4 -0.7 .
1 84 SER 4 8 11 4 36.4 -0.7 .
1 85 GLU 5 12 17 1 5.9 -2.9 >sigma
1 86 GLU 5 10 22 6 27.3 -1.3 >sigma
1 87 GLU 5 15 19 10 52.6 0.5 .
1 88 LEU 7 29 33 20 60.6 1.1 >sigma
1 89 ARG 7 23 21 11 52.4 0.5 .
1 90 GLU 5 17 20 11 55.0 0.7 .
1 91 ALA 3 20 22 15 68.2 1.7 >sigma
1 92 PHE 7 21 45 11 24.4 -1.5 >sigma
1 93 ARG 7 11 19 9 47.4 0.2 .
1 94 VAL 5 17 19 12 63.2 1.3 >sigma
1 95 GLU 5 24 33 19 57.6 0.9 .
1 96 ASP 4 11 23 6 26.1 -1.4 >sigma
1 97 LYS 7 15 33 10 30.3 -1.1 >sigma
1 98 ASP 4 9 9 6 66.7 1.6 >sigma
1 99 GLY 3 6 11 3 27.3 -1.3 >sigma
1 100 ASN 6 7 11 4 36.4 -0.7 .
1 101 GLY 3 8 10 3 30.0 -1.1 >sigma
1 102 TYR 6 16 25 8 32.0 -1.0 .
1 103 ILE 6 36 57 23 40.4 -0.4 .
1 104 SER 4 16 20 9 45.0 -0.0 .
1 105 ALA 3 24 28 15 53.6 0.6 .
1 106 ALA 3 13 15 8 53.3 0.6 .
1 107 GLU 5 23 30 12 40.0 -0.4 .
1 108 LEU 7 62 63 33 52.4 0.5 .
1 109 ARG 7 28 36 15 41.7 -0.3 .
1 110 ILE 6 19 29 13 44.8 -0.0 .
1 111 VAL 5 32 43 22 51.2 0.4 .
1 112 MET 6 31 52 21 40.4 -0.4 .
1 113 THR 4 12 19 6 31.6 -1.0 >sigma
1 114 ASN 6 10 13 8 61.5 1.2 >sigma
1 115 ARG 7 16 25 9 36.0 -0.7 .
1 116 GLY 3 4 9 1 11.1 -2.5 >sigma
1 117 GLU 5 16 16 1 6.3 -2.9 >sigma
1 118 LYS 7 16 16 6 37.5 -0.6 .
1 119 LEU 7 42 45 18 40.0 -0.4 .
1 120 THR 4 17 19 10 52.6 0.5 .
1 121 ASP 4 11 18 7 38.9 -0.5 .
1 122 GLU 5 17 19 12 63.2 1.3 >sigma
1 123 GLU 5 22 37 17 45.9 0.1 .
1 124 VAL 5 54 57 30 52.6 0.5 .
1 125 ASP 4 15 21 10 47.6 0.2 .
1 126 GLU 5 11 18 7 38.9 -0.5 .
1 127 MET 6 22 31 12 38.7 -0.5 .
1 128 ILE 6 58 55 38 69.1 1.7 >sigma
1 129 ARG 7 24 16 10 62.5 1.3 >sigma
1 130 GLU 5 9 12 6 50.0 0.3 .
1 131 THR 4 24 30 15 50.0 0.3 .
1 132 ASP 4 20 25 8 32.0 -1.0 .
1 133 ILE 6 13 14 9 64.3 1.4 >sigma
1 134 ASP 4 8 7 4 57.1 0.9 .
1 135 GLY 3 6 6 3 50.0 0.3 .
1 136 ASP 4 7 7 3 42.9 -0.2 .
1 137 GLY 3 10 10 5 50.0 0.3 .
1 138 GLN 7 20 22 11 50.0 0.3 .
1 139 VAL 5 40 49 26 53.1 0.6 .
1 140 ASN 6 14 17 6 35.3 -0.7 .
1 141 TYR 6 14 21 6 28.6 -1.2 >sigma
1 142 GLU 5 15 15 8 53.3 0.6 .
1 143 GLU 5 17 37 9 24.3 -1.5 >sigma
1 144 PHE 7 24 46 15 32.6 -0.9 .
1 145 VAL 5 31 22 14 63.6 1.3 >sigma
1 146 GLN 7 21 22 13 59.1 1.0 >sigma
1 147 ARG 7 14 26 12 46.2 0.1 .
1 148 MET 6 18 23 15 65.2 1.5 >sigma
1 149 THR 4 8 12 5 41.7 -0.3 .
1 150 ALA 3 6 9 4 44.4 -0.1 .
1 151 LYS 7 4 3 2 66.7 1.6 >sigma
stop_
save_
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