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 |
|
|
629404 |
6emo   |
34179 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6emo
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 40
_NOE_completeness_stats.Residue_count 136
_NOE_completeness_stats.Total_atom_count 2200
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 771
_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 59.1
_NOE_completeness_stats.Constraint_unexpanded_count 2839
_NOE_completeness_stats.Constraint_count 2839
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2128
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 24
_NOE_completeness_stats.Constraint_intraresidue_count 738
_NOE_completeness_stats.Constraint_surplus_count 223
_NOE_completeness_stats.Constraint_observed_count 1854
_NOE_completeness_stats.Constraint_expected_count 1933
_NOE_completeness_stats.Constraint_matched_count 1142
_NOE_completeness_stats.Constraint_unmatched_count 712
_NOE_completeness_stats.Constraint_exp_nonobs_count 791
_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 603 623 376 60.4 0.3 .
medium-range 590 518 318 61.4 0.7 .
long-range 661 792 448 56.6 -1.0 >sigma
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 5 5 0 3 2 0 0 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 193 164 0 16 73 51 14 10 0 0 . 0 85.0 85.4
shell 2.50 3.00 425 324 0 5 89 138 65 22 5 0 . 0 76.2 79.1
shell 3.00 3.50 473 291 0 1 15 80 125 55 15 0 . 0 61.5 71.5
shell 3.50 4.00 837 358 0 0 0 49 162 112 28 7 . 0 42.8 59.1
shell 4.00 4.50 1241 371 0 0 0 7 96 181 74 12 . 1 29.9 47.7
shell 4.50 5.00 1748 235 0 0 0 1 15 93 90 36 . 0 13.4 35.5
shell 5.00 5.50 2194 89 0 0 0 0 0 5 47 37 . 0 4.1 25.8
shell 5.50 6.00 2481 17 0 0 0 0 1 0 8 8 . 0 0.7 19.3
shell 6.00 6.50 2724 0 0 0 0 0 0 0 0 0 . 0 0.0 15.0
shell 6.50 7.00 3021 0 0 0 0 0 0 0 0 0 . 0 0.0 12.1
shell 7.00 7.50 3265 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 7.50 8.00 3610 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 8.00 8.50 3951 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 8.50 9.00 3972 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
sums . . 30140 1854 0 25 179 326 478 478 267 100 . 1 . .
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 0 3 0 0.0 -2.7 >sigma
1 2 ASN 6 0 7 0 0.0 -2.7 >sigma
1 3 ALA 3 0 7 0 0.0 -2.7 >sigma
1 4 ALA 3 0 6 0 0.0 -2.7 >sigma
1 5 SER 4 0 7 0 0.0 -2.7 >sigma
1 6 TRP 10 5 10 4 40.0 -0.8 .
1 7 GLU 5 8 12 7 58.3 0.1 .
1 8 THR 4 3 10 3 30.0 -1.2 >sigma
1 9 SER 4 0 11 0 0.0 -2.7 >sigma
1 10 MET 6 28 42 22 52.4 -0.2 .
1 11 ASP 4 10 16 7 43.8 -0.6 .
1 12 SER 4 9 15 4 26.7 -1.4 >sigma
1 13 ARG 7 17 31 7 22.6 -1.6 >sigma
1 14 LEU 7 60 62 40 64.5 0.4 .
1 15 GLN 7 19 18 8 44.4 -0.6 .
1 16 ARG 7 12 23 9 39.1 -0.8 .
1 17 ILE 6 46 64 33 51.6 -0.2 .
1 18 HIS 6 36 35 21 60.0 0.2 .
1 19 ALA 3 24 20 17 85.0 1.3 >sigma
1 20 GLU 5 15 26 12 46.2 -0.5 .
1 21 ILE 6 53 57 32 56.1 -0.0 .
1 22 LYS 7 32 30 21 70.0 0.6 .
1 23 ASN 6 18 18 13 72.2 0.7 .
1 24 SER 4 15 26 8 30.8 -1.2 >sigma
1 25 LEU 7 66 64 39 60.9 0.2 .
1 26 LYS 7 33 23 12 52.2 -0.2 .
1 27 ILE 6 45 36 23 63.9 0.4 .
1 28 ASP 4 8 14 5 35.7 -1.0 .
1 29 ASN 6 10 9 1 11.1 -2.1 >sigma
1 30 LEU 7 44 37 25 67.6 0.5 .
1 31 ASP 4 21 15 9 60.0 0.2 .
1 32 VAL 5 39 33 23 69.7 0.6 .
1 33 ASN 6 25 19 13 68.4 0.6 .
1 34 ARG 7 18 20 8 40.0 -0.8 .
1 35 CYS 4 29 36 19 52.8 -0.2 .
1 36 ILE 6 58 47 28 59.6 0.1 .
1 37 GLU 5 17 17 11 64.7 0.4 .
1 38 ALA 3 39 28 19 67.9 0.5 .
1 39 LEU 7 53 70 32 45.7 -0.5 .
1 40 ASP 4 21 18 11 61.1 0.2 .
1 41 GLU 5 20 25 11 44.0 -0.6 .
1 42 LEU 7 80 72 49 68.1 0.5 .
1 43 ALA 3 29 27 18 66.7 0.5 .
1 44 SER 4 11 10 4 40.0 -0.8 .
1 45 LEU 7 40 53 22 41.5 -0.7 .
1 46 GLN 7 8 10 4 40.0 -0.8 .
1 47 VAL 5 54 52 37 71.2 0.7 .
1 48 THR 4 30 25 20 80.0 1.1 >sigma
1 49 MET 6 35 39 27 69.2 0.6 .
1 50 GLN 7 17 23 14 60.9 0.2 .
1 51 GLN 7 36 42 25 59.5 0.1 .
1 52 ALA 3 45 35 27 77.1 1.0 .
1 53 GLN 7 39 42 26 61.9 0.3 .
1 54 LYS 7 21 20 11 55.0 -0.1 .
1 55 HIS 6 30 34 17 50.0 -0.3 .
1 56 THR 4 44 28 22 78.6 1.0 >sigma
1 57 GLU 5 13 17 9 52.9 -0.2 .
1 58 MET 6 50 56 33 58.9 0.1 .
1 59 ILE 6 70 63 42 66.7 0.5 .
1 60 THR 4 36 36 26 72.2 0.7 .
1 61 THR 4 37 40 29 72.5 0.8 .
1 62 LEU 7 50 71 34 47.9 -0.4 .
1 63 LYS 7 34 42 24 57.1 0.0 .
1 64 LYS 7 28 35 15 42.9 -0.6 .
1 65 ILE 6 57 61 37 60.7 0.2 .
1 66 ARG 7 21 42 13 31.0 -1.2 >sigma
1 67 ARG 7 22 25 12 48.0 -0.4 .
1 68 PHE 7 87 72 54 75.0 0.9 .
1 69 LYS 7 37 29 20 69.0 0.6 .
1 70 VAL 5 38 28 21 75.0 0.9 .
1 71 SER 4 29 30 19 63.3 0.3 .
1 72 GLN 7 11 20 9 45.0 -0.5 .
1 73 VAL 5 42 37 27 73.0 0.8 .
1 74 ILE 6 82 68 55 80.9 1.2 >sigma
1 75 MET 6 38 36 19 52.8 -0.2 .
1 76 GLU 5 23 19 11 57.9 0.1 .
1 77 LYS 7 32 51 23 45.1 -0.5 .
1 78 SER 4 22 36 15 41.7 -0.7 .
1 79 THR 4 26 27 17 63.0 0.3 .
1 80 MET 6 21 28 16 57.1 0.0 .
1 81 LEU 7 54 66 37 56.1 -0.0 .
1 82 TYR 6 51 59 35 59.3 0.1 .
1 83 ASN 6 24 21 17 81.0 1.2 >sigma
1 84 LYS 7 31 37 17 45.9 -0.5 .
1 85 PHE 7 70 66 42 63.6 0.3 .
1 86 LYS 7 43 47 28 59.6 0.1 .
1 87 ASN 6 23 22 15 68.2 0.6 .
1 88 MET 6 49 36 24 66.7 0.5 .
1 89 PHE 7 85 72 58 80.6 1.1 >sigma
1 90 LEU 7 43 48 20 41.7 -0.7 .
1 91 VAL 5 29 15 10 66.7 0.5 .
1 92 GLY 3 9 8 3 37.5 -0.9 .
1 93 GLU 5 7 10 5 50.0 -0.3 .
1 94 GLY 3 7 8 6 75.0 0.9 .
1 95 ASP 4 6 8 5 62.5 0.3 .
1 96 SER 4 6 7 4 57.1 0.0 .
1 97 VAL 5 12 9 6 66.7 0.5 .
1 98 ILE 6 15 10 8 80.0 1.1 >sigma
1 99 THR 4 10 6 5 83.3 1.3 >sigma
1 100 GLN 7 12 7 6 85.7 1.4 >sigma
1 101 VAL 5 12 6 4 66.7 0.5 .
1 102 LEU 7 9 7 6 85.7 1.4 >sigma
1 103 ASN 6 5 9 5 55.6 -0.0 .
1 104 LYS 7 1 9 1 11.1 -2.1 >sigma
1 105 MET 6 0 10 0 0.0 -2.7 >sigma
1 106 GLU 5 4 9 3 33.3 -1.1 >sigma
1 107 LEU 7 11 8 7 87.5 1.5 >sigma
1 108 ALA 3 10 7 7 100.0 2.1 >sigma
1 109 THR 4 6 7 5 71.4 0.7 .
1 110 ARG 7 10 22 6 27.3 -1.4 >sigma
1 111 TYR 6 36 29 22 75.9 0.9 .
1 112 GLN 7 14 9 9 100.0 2.1 >sigma
1 113 ILE 6 53 53 38 71.7 0.7 .
1 114 PRO 5 29 33 21 63.6 0.3 .
1 115 LYS 7 17 18 11 61.1 0.2 .
1 116 GLU 5 23 23 15 65.2 0.4 .
1 117 VAL 5 74 56 43 76.8 1.0 .
1 118 ALA 3 30 26 19 73.1 0.8 .
1 119 ASP 4 20 21 9 42.9 -0.6 .
1 120 ILE 6 48 54 34 63.0 0.3 .
1 121 PHE 7 55 62 38 61.3 0.2 .
1 122 ASN 6 16 14 8 57.1 0.0 .
1 123 ALA 3 13 13 8 61.5 0.2 .
1 124 PRO 5 4 7 3 42.9 -0.6 .
1 125 SER 4 2 8 2 25.0 -1.5 >sigma
1 126 ASP 4 7 10 7 70.0 0.6 .
1 127 ASP 4 6 8 5 62.5 0.3 .
1 128 GLU 5 12 10 8 80.0 1.1 >sigma
1 129 GLU 5 24 19 15 78.9 1.1 >sigma
1 130 PHE 7 54 53 36 67.9 0.5 .
1 131 VAL 5 31 23 13 56.5 0.0 .
1 132 GLY 3 19 26 9 34.6 -1.0 >sigma
1 133 PHE 7 56 56 34 60.7 0.2 .
1 134 ARG 7 18 21 13 61.9 0.3 .
1 135 ASP 4 7 7 6 85.7 1.4 >sigma
1 136 ASP 4 5 3 3 100.0 2.1 >sigma
stop_
save_
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