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 |
|
|
520739 |
2xv9   |
6333 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2xv9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 134
_NOE_completeness_stats.Total_atom_count 2141
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 743
_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 61.9
_NOE_completeness_stats.Constraint_unexpanded_count 3621
_NOE_completeness_stats.Constraint_count 7367
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2546
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 53
_NOE_completeness_stats.Constraint_intraresidue_count 1407
_NOE_completeness_stats.Constraint_surplus_count 1140
_NOE_completeness_stats.Constraint_observed_count 4767
_NOE_completeness_stats.Constraint_expected_count 1916
_NOE_completeness_stats.Constraint_matched_count 1186
_NOE_completeness_stats.Constraint_unmatched_count 3581
_NOE_completeness_stats.Constraint_exp_nonobs_count 730
_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 1044 644 477 74.1 0.8 .
medium-range 1737 643 407 63.3 0.1 .
long-range 1986 629 302 48.0 -0.9 .
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 14 13 2 8 2 1 0 0 0 0 . 0 92.9 92.9
shell 2.00 2.50 145 119 1 33 36 26 13 5 4 1 . 0 82.1 83.0
shell 2.50 3.00 375 277 1 37 91 65 42 24 16 1 . 0 73.9 76.6
shell 3.00 3.50 561 337 1 22 68 97 74 45 22 5 . 3 60.1 68.1
shell 3.50 4.00 821 440 1 22 59 96 106 100 36 10 . 10 53.6 61.9
shell 4.00 4.50 1247 472 1 15 68 76 84 109 53 32 . 34 37.9 52.4
shell 4.50 5.00 1877 508 2 13 56 71 88 100 65 44 . 69 27.1 43.0
shell 5.00 5.50 2359 529 0 11 47 100 67 86 80 32 . 106 22.4 36.4
shell 5.50 6.00 2641 364 0 6 38 72 71 55 49 31 . 42 13.8 30.5
shell 6.00 6.50 2780 300 0 1 23 51 59 68 36 22 . 40 10.8 26.2
shell 6.50 7.00 3125 315 0 0 17 41 68 75 44 28 . 42 10.1 23.0
shell 7.00 7.50 3212 234 0 0 3 29 40 64 35 25 . 38 7.3 20.4
shell 7.50 8.00 3574 203 0 0 10 10 41 58 31 15 . 38 5.7 18.1
shell 8.00 8.50 3811 182 0 0 2 14 14 42 39 32 . 39 4.8 16.2
shell 8.50 9.00 3990 137 0 0 1 7 18 24 30 12 . 45 3.4 14.5
sums . . 30532 4430 9 168 521 756 785 855 540 290 . 506 . .
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 -3.5 >sigma
1 2 SER 4 2 6 1 16.7 -2.5 >sigma
1 3 PRO 5 4 6 3 50.0 -0.7 .
1 4 GLU 5 3 6 3 50.0 -0.7 .
1 5 PHE 7 9 8 1 12.5 -2.8 >sigma
1 6 HIS 6 9 11 2 18.2 -2.4 >sigma
1 7 HIS 6 10 10 2 20.0 -2.3 >sigma
1 8 PHE 7 51 28 20 71.4 0.6 .
1 9 THR 4 36 19 9 47.4 -0.8 .
1 10 LEU 7 75 29 10 34.5 -1.5 >sigma
1 11 GLU 5 54 22 17 77.3 0.9 .
1 12 SER 4 31 12 9 75.0 0.8 .
1 13 SER 4 52 28 18 64.3 0.2 .
1 14 LEU 7 124 54 34 63.0 0.1 .
1 15 ASP 4 42 14 13 92.9 1.8 >sigma
1 16 THR 4 60 20 17 85.0 1.3 >sigma
1 17 HIS 6 69 31 19 61.3 -0.0 .
1 18 LEU 7 163 58 35 60.3 -0.1 .
1 19 LYS 7 107 25 15 60.0 -0.1 .
1 20 TRP 10 218 62 54 87.1 1.4 >sigma
1 21 LEU 7 208 65 44 67.7 0.3 .
1 22 SER 4 56 18 14 77.8 0.9 .
1 23 GLN 7 52 15 11 73.3 0.7 .
1 24 GLU 5 39 17 16 94.1 1.8 >sigma
1 25 GLN 7 102 46 29 63.0 0.1 .
1 26 LYS 7 144 55 34 61.8 0.0 .
1 27 ASP 4 69 19 19 100.0 2.2 >sigma
1 28 GLU 5 76 24 18 75.0 0.8 .
1 29 LEU 7 184 60 35 58.3 -0.2 .
1 30 LEU 7 117 31 20 64.5 0.2 .
1 31 LYS 7 84 18 9 50.0 -0.7 .
1 32 MET 6 99 54 31 57.4 -0.2 .
1 33 LYS 7 96 30 15 50.0 -0.7 .
1 34 LYS 7 53 14 10 71.4 0.6 .
1 35 ASP 4 43 15 11 73.3 0.7 .
1 36 GLY 3 39 9 8 88.9 1.5 >sigma
1 37 LYS 7 67 34 17 50.0 -0.7 .
1 38 ALA 3 55 16 11 68.8 0.4 .
1 39 LYS 7 55 13 10 76.9 0.9 .
1 40 LYS 7 54 25 11 44.0 -1.0 .
1 41 GLU 5 58 32 19 59.4 -0.1 .
1 42 LEU 7 124 61 32 52.5 -0.5 .
1 43 GLU 5 76 21 12 57.1 -0.2 .
1 44 ALA 3 56 19 13 68.4 0.4 .
1 45 LYS 7 115 40 23 57.5 -0.2 .
1 46 ILE 6 192 61 35 57.4 -0.2 .
1 47 LEU 7 132 46 32 69.6 0.5 .
1 48 HIS 6 63 17 15 88.2 1.5 >sigma
1 49 TYR 6 133 46 36 78.3 0.9 .
1 50 TYR 6 154 63 47 74.6 0.7 .
1 51 ASP 4 47 20 15 75.0 0.8 .
1 52 GLU 5 48 12 9 75.0 0.8 .
1 53 LEU 7 115 50 37 74.0 0.7 .
1 54 GLU 5 36 17 9 52.9 -0.5 .
1 55 GLY 3 4 8 0 0.0 -3.5 >sigma
1 56 ASP 4 18 13 8 61.5 0.0 .
1 57 ALA 3 51 22 16 72.7 0.6 .
1 58 LYS 7 99 42 24 57.1 -0.2 .
1 59 LYS 7 57 23 16 69.6 0.5 .
1 60 GLU 5 57 21 15 71.4 0.6 .
1 61 ALA 3 106 37 31 83.8 1.3 >sigma
1 62 THR 4 99 33 27 81.8 1.1 >sigma
1 63 GLU 5 59 25 16 64.0 0.1 .
1 64 HIS 6 111 32 21 65.6 0.2 .
1 65 LEU 7 151 59 42 71.2 0.5 .
1 66 LYS 7 98 43 29 67.4 0.3 .
1 67 GLY 3 50 14 9 64.3 0.2 .
1 68 GLY 3 52 18 10 55.6 -0.3 .
1 69 CYS 4 56 28 18 64.3 0.2 .
1 70 ARG 7 52 30 11 36.7 -1.4 >sigma
1 71 GLU 5 42 25 14 56.0 -0.3 .
1 72 ILE 6 108 49 35 71.4 0.6 .
1 73 LEU 7 110 46 20 43.5 -1.0 >sigma
1 74 LYS 7 89 28 16 57.1 -0.2 .
1 75 HIS 6 40 28 20 71.4 0.6 .
1 76 VAL 5 113 61 36 59.0 -0.1 .
1 77 VAL 5 105 51 28 54.9 -0.4 .
1 78 GLY 3 54 15 11 73.3 0.7 .
1 79 GLU 5 46 16 11 68.8 0.4 .
1 80 GLU 5 33 19 12 63.2 0.1 .
1 81 LYS 7 94 48 23 47.9 -0.8 .
1 82 ALA 3 89 29 18 62.1 0.0 .
1 83 ALA 3 59 19 13 68.4 0.4 .
1 84 GLU 5 55 27 16 59.3 -0.1 .
1 85 LEU 7 134 49 23 46.9 -0.8 .
1 86 LYS 7 50 19 7 36.8 -1.4 >sigma
1 87 ASN 6 37 16 10 62.5 0.1 .
1 88 LEU 7 89 44 18 40.9 -1.2 >sigma
1 89 LYS 7 74 31 20 64.5 0.2 .
1 90 ASP 4 36 14 9 64.3 0.2 .
1 91 SER 4 34 13 8 61.5 0.0 .
1 92 GLY 3 21 10 9 90.0 1.6 >sigma
1 93 ALA 3 50 28 18 64.3 0.2 .
1 94 SER 4 28 14 10 71.4 0.6 .
1 95 LYS 7 50 20 13 65.0 0.2 .
1 96 GLU 5 48 22 18 81.8 1.1 >sigma
1 97 GLU 5 72 34 22 64.7 0.2 .
1 98 LEU 7 122 52 25 48.1 -0.8 .
1 99 LYS 7 75 37 23 62.2 0.0 .
1 100 ALA 3 62 19 17 89.5 1.6 >sigma
1 101 LYS 7 102 28 20 71.4 0.6 .
1 102 VAL 5 117 44 24 54.5 -0.4 .
1 103 GLU 5 68 20 16 80.0 1.0 >sigma
1 104 GLU 5 72 18 16 88.9 1.5 >sigma
1 105 ALA 3 82 33 18 54.5 -0.4 .
1 106 LEU 7 122 50 24 48.0 -0.8 .
1 107 HIS 6 54 19 14 73.7 0.7 .
1 108 ALA 3 52 14 10 71.4 0.6 .
1 109 VAL 5 101 55 25 45.5 -0.9 .
1 110 THR 4 21 22 10 45.5 -0.9 .
1 111 ASP 4 53 21 17 81.0 1.1 >sigma
1 112 GLU 5 28 12 9 75.0 0.8 .
1 113 GLU 5 39 14 7 50.0 -0.7 .
1 114 LYS 7 96 50 33 66.0 0.3 .
1 115 LYS 7 78 42 24 57.1 -0.2 .
1 116 GLN 7 60 19 12 63.2 0.1 .
1 117 TYR 6 118 46 32 69.6 0.5 .
1 118 ILE 6 94 54 28 51.9 -0.5 .
1 119 ALA 3 42 17 13 76.5 0.8 .
1 120 ASP 4 31 17 9 52.9 -0.5 .
1 121 PHE 7 90 38 20 52.6 -0.5 .
1 122 GLY 3 58 15 8 53.3 -0.5 .
1 123 PRO 5 31 17 11 64.7 0.2 .
1 124 ALA 3 51 28 18 64.3 0.2 .
1 125 CYS 4 60 26 17 65.4 0.2 .
1 126 LYS 7 52 33 16 48.5 -0.7 .
1 127 LYS 7 80 40 18 45.0 -0.9 .
1 128 ILE 6 160 58 48 82.8 1.2 >sigma
1 129 TYR 6 96 36 20 55.6 -0.3 .
1 130 GLY 3 44 11 6 54.5 -0.4 .
1 131 VAL 5 60 42 16 38.1 -1.3 >sigma
1 132 HIS 6 6 17 2 11.8 -2.8 >sigma
1 133 THR 4 4 7 3 42.9 -1.1 >sigma
1 134 SER 4 13 4 3 75.0 0.8 .
stop_
save_
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