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 |
|
|
569159 |
2mcz   |
19459 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mcz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 128
_NOE_completeness_stats.Total_atom_count 1897
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 672
_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 57.2
_NOE_completeness_stats.Constraint_unexpanded_count 2546
_NOE_completeness_stats.Constraint_count 2546
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1773
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 498
_NOE_completeness_stats.Constraint_surplus_count 112
_NOE_completeness_stats.Constraint_observed_count 1936
_NOE_completeness_stats.Constraint_expected_count 1683
_NOE_completeness_stats.Constraint_matched_count 962
_NOE_completeness_stats.Constraint_unmatched_count 974
_NOE_completeness_stats.Constraint_exp_nonobs_count 721
_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 675 520 343 66.0 1.0 .
medium-range 321 321 162 50.5 -0.7 .
long-range 940 842 457 54.3 -0.3 .
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 24 17 0 4 4 6 2 0 1 0 . 0 70.8 70.8
shell 2.00 2.50 201 155 2 25 68 33 14 9 2 2 . 0 77.1 76.4
shell 2.50 3.00 300 216 0 16 53 66 40 30 9 1 . 1 72.0 73.9
shell 3.00 3.50 457 255 0 5 37 86 68 37 15 7 . 0 55.8 65.5
shell 3.50 4.00 701 319 0 0 6 52 116 95 34 16 . 0 45.5 57.2
shell 4.00 4.50 1102 377 0 0 1 15 67 184 75 35 . 0 34.2 48.1
shell 4.50 5.00 1467 327 0 0 0 1 14 83 135 94 . 0 22.3 39.2
shell 5.00 5.50 1700 175 0 0 0 0 1 7 62 105 . 0 10.3 30.9
shell 5.50 6.00 2056 85 0 0 0 0 0 1 7 77 . 0 4.1 24.1
shell 6.00 6.50 2222 10 0 0 0 0 0 0 0 10 . 0 0.5 18.9
shell 6.50 7.00 2465 0 0 0 0 0 0 0 0 0 . 0 0.0 15.3
shell 7.00 7.50 2649 0 0 0 0 0 0 0 0 0 . 0 0.0 12.6
shell 7.50 8.00 2920 0 0 0 0 0 0 0 0 0 . 0 0.0 10.6
shell 8.00 8.50 2980 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1
shell 8.50 9.00 3318 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
sums . . 24562 1936 2 50 169 259 322 446 340 347 . 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 7 GLN 7 16 18 7 38.9 -1.2 >sigma
1 8 CYS 4 25 22 12 54.5 -0.2 .
1 9 ASN 6 18 12 9 75.0 1.2 >sigma
1 10 ALA 3 36 24 17 70.8 0.9 .
1 11 PRO 5 47 37 25 67.6 0.7 .
1 12 GLU 5 20 16 11 68.8 0.8 .
1 13 TRP 10 28 15 11 73.3 1.1 >sigma
1 14 LEU 7 65 46 29 63.0 0.4 .
1 15 PRO 5 34 22 17 77.3 1.3 >sigma
1 16 PHE 7 43 50 27 54.0 -0.2 .
1 17 ALA 3 30 28 13 46.4 -0.7 .
1 18 ARG 7 10 6 4 66.7 0.6 .
1 19 PRO 5 35 43 20 46.5 -0.7 .
1 20 THR 4 29 18 12 66.7 0.6 .
1 21 GLN 7 51 52 28 53.8 -0.2 .
1 22 LEU 7 39 58 25 43.1 -0.9 .
1 23 THR 4 26 21 14 66.7 0.6 .
1 24 ASP 4 15 13 8 61.5 0.3 .
1 25 GLU 5 22 25 12 48.0 -0.6 .
1 26 PHE 7 42 34 23 67.6 0.7 .
1 27 GLU 5 23 26 13 50.0 -0.5 .
1 28 PHE 7 43 45 26 57.8 0.0 .
1 29 PRO 5 13 17 6 35.3 -1.5 >sigma
1 30 ILE 6 21 26 11 42.3 -1.0 .
1 31 GLY 3 21 16 12 75.0 1.2 >sigma
1 32 THR 4 36 25 15 60.0 0.2 .
1 33 TYR 6 45 27 23 85.2 1.8 >sigma
1 34 LEU 7 70 68 40 58.8 0.1 .
1 35 ASN 6 31 22 12 54.5 -0.2 .
1 36 TYR 6 53 48 26 54.2 -0.2 .
1 37 GLU 5 15 13 7 53.8 -0.2 .
1 38 CYS 4 10 19 6 31.6 -1.7 >sigma
1 39 ARG 7 11 19 5 26.3 -2.0 >sigma
1 40 PRO 5 4 9 2 22.2 -2.3 >sigma
1 41 GLY 3 8 14 5 35.7 -1.4 >sigma
1 42 TYR 6 36 45 15 33.3 -1.6 >sigma
1 43 SER 4 26 15 9 60.0 0.2 .
1 44 GLY 3 16 14 9 64.3 0.5 .
1 45 ARG 7 10 8 5 62.5 0.3 .
1 46 PRO 5 10 18 6 33.3 -1.6 >sigma
1 47 PHE 7 10 11 5 45.5 -0.8 .
1 48 SER 4 32 26 19 73.1 1.0 >sigma
1 49 ILE 6 63 63 33 52.4 -0.3 .
1 50 ILE 6 84 55 44 80.0 1.5 >sigma
1 51 CYS 4 39 21 15 71.4 0.9 .
1 52 LEU 7 44 34 18 52.9 -0.3 .
1 53 LYS 7 18 18 10 55.6 -0.1 .
1 54 ASN 6 16 11 8 72.7 1.0 >sigma
1 55 SER 4 18 11 5 45.5 -0.8 .
1 56 VAL 5 28 17 10 58.8 0.1 .
1 57 TRP 10 91 73 49 67.1 0.7 .
1 58 THR 4 35 35 22 62.9 0.4 .
1 59 GLY 3 12 14 9 64.3 0.5 .
1 60 ALA 3 27 25 16 64.0 0.4 .
1 61 LYS 7 23 19 13 68.4 0.7 .
1 62 ASP 4 14 16 8 50.0 -0.5 .
1 63 ARG 7 29 31 15 48.4 -0.6 .
1 64 CYS 4 35 28 16 57.1 -0.0 .
1 65 ARG 7 35 26 17 65.4 0.5 .
1 66 ARG 7 45 44 24 54.5 -0.2 .
1 67 LYS 7 42 30 21 70.0 0.8 .
1 68 SER 4 21 16 9 56.3 -0.1 .
1 69 CYS 4 27 24 16 66.7 0.6 .
1 70 ARG 7 21 25 9 36.0 -1.4 >sigma
1 71 ASN 6 35 24 14 58.3 0.1 .
1 72 PRO 5 0 15 0 0.0 -3.8 >sigma
1 73 PRO 5 12 12 5 41.7 -1.0 >sigma
1 74 ASP 4 19 12 5 41.7 -1.0 >sigma
1 75 PRO 5 27 46 20 43.5 -0.9 .
1 76 VAL 5 17 15 8 53.3 -0.3 .
1 77 ASN 6 16 17 10 58.8 0.1 .
1 78 GLY 3 20 15 13 86.7 1.9 >sigma
1 79 MET 6 28 22 13 59.1 0.1 .
1 80 VAL 5 54 33 19 57.6 0.0 .
1 81 HIS 6 35 17 14 82.4 1.7 >sigma
1 82 VAL 5 31 28 15 53.6 -0.2 .
1 83 ILE 6 29 32 17 53.1 -0.3 .
1 84 LYS 7 20 28 14 50.0 -0.5 .
1 85 GLY 3 8 12 6 50.0 -0.5 .
1 86 ILE 6 39 53 23 43.4 -0.9 .
1 87 GLN 7 34 33 14 42.4 -1.0 .
1 88 PHE 7 71 58 33 56.9 -0.0 .
1 89 GLY 3 17 9 6 66.7 0.6 .
1 90 SER 4 27 26 11 42.3 -1.0 .
1 91 GLN 7 56 37 24 64.9 0.5 .
1 92 ILE 6 83 65 35 53.8 -0.2 .
1 93 LYS 7 50 44 23 52.3 -0.3 .
1 94 TYR 6 41 49 17 34.7 -1.5 >sigma
1 95 SER 4 20 9 7 77.8 1.4 >sigma
1 96 CYS 4 21 23 12 52.2 -0.3 .
1 97 THR 4 31 26 17 65.4 0.5 .
1 98 LYS 7 17 14 10 71.4 0.9 .
1 99 GLY 3 14 14 7 50.0 -0.5 .
1 100 TYR 6 56 52 34 65.4 0.5 .
1 101 ARG 7 24 22 14 63.6 0.4 .
1 102 LEU 7 70 53 36 67.9 0.7 .
1 103 ILE 6 36 33 19 57.6 0.0 .
1 104 GLY 3 18 21 13 61.9 0.3 .
1 105 SER 4 32 18 15 83.3 1.7 >sigma
1 106 SER 4 21 16 9 56.3 -0.1 .
1 107 SER 4 27 29 11 37.9 -1.3 >sigma
1 108 ALA 3 47 32 21 65.6 0.6 .
1 109 THR 4 58 25 21 84.0 1.8 >sigma
1 110 CYS 4 41 24 17 70.8 0.9 .
1 111 ILE 6 49 34 16 47.1 -0.7 .
1 112 ILE 6 53 47 30 63.8 0.4 .
1 113 SER 4 25 25 14 56.0 -0.1 .
1 114 GLY 3 16 15 9 60.0 0.2 .
1 115 ASP 4 11 8 6 75.0 1.2 >sigma
1 116 THR 4 31 23 17 73.9 1.1 >sigma
1 117 VAL 5 87 56 45 80.4 1.5 >sigma
1 118 ILE 6 27 35 15 42.9 -1.0 .
1 119 TRP 10 94 67 43 64.2 0.5 .
1 120 ASP 4 22 18 14 77.8 1.4 >sigma
1 121 GLN 7 34 37 19 51.4 -0.4 .
1 122 GLU 5 21 14 9 64.3 0.5 .
1 123 THR 4 19 19 7 36.8 -1.3 >sigma
1 124 PRO 5 5 19 2 10.5 -3.1 >sigma
1 125 ILE 6 41 44 23 52.3 -0.3 .
1 126 CYS 4 34 15 12 80.0 1.5 >sigma
1 127 ASP 4 43 31 24 77.4 1.3 >sigma
1 128 ARG 7 16 19 9 47.4 -0.7 .
stop_
save_
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