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 |
|
|
645629 |
6qay   |
34341 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6qay
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 147
_NOE_completeness_stats.Total_atom_count 1909
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 675
_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 49.3
_NOE_completeness_stats.Constraint_unexpanded_count 2964
_NOE_completeness_stats.Constraint_count 3616
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1890
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 6
_NOE_completeness_stats.Constraint_intraresidue_count 700
_NOE_completeness_stats.Constraint_surplus_count 280
_NOE_completeness_stats.Constraint_observed_count 2630
_NOE_completeness_stats.Constraint_expected_count 1750
_NOE_completeness_stats.Constraint_matched_count 863
_NOE_completeness_stats.Constraint_unmatched_count 1767
_NOE_completeness_stats.Constraint_exp_nonobs_count 887
_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 691 441 272 61.7 1.0 .
medium-range 377 199 80 40.2 -0.7 .
long-range 1562 1110 511 46.0 -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 22 15 4 2 4 2 0 0 0 0 . 0 68.2 68.2
shell 2.00 2.50 217 164 12 42 57 30 7 6 3 3 . 2 75.6 74.9
shell 2.50 3.00 306 168 3 4 26 46 45 24 8 3 . 9 54.9 63.7
shell 3.00 3.50 491 227 2 1 12 26 50 59 33 20 . 24 46.2 55.4
shell 3.50 4.00 714 289 0 1 4 11 35 50 54 57 . 77 40.5 49.3
shell 4.00 4.50 1283 430 0 0 4 14 13 28 66 81 . 224 33.5 42.6
shell 4.50 5.00 1650 380 0 0 0 4 7 21 37 57 . 254 23.0 35.7
shell 5.00 5.50 1971 283 0 0 0 2 1 12 21 40 . 207 14.4 29.4
shell 5.50 6.00 2231 212 0 0 0 0 1 4 11 21 . 175 9.5 24.4
shell 6.00 6.50 2673 170 0 0 0 0 0 1 7 12 . 150 6.4 20.2
shell 6.50 7.00 2881 104 0 0 0 0 0 0 4 5 . 95 3.6 16.9
shell 7.00 7.50 3176 81 0 0 0 0 0 0 0 6 . 75 2.6 14.3
shell 7.50 8.00 3392 45 0 0 0 0 0 3 1 3 . 38 1.3 12.2
shell 8.00 8.50 3695 30 0 0 0 0 0 0 0 2 . 28 0.8 10.5
shell 8.50 9.00 3941 17 0 0 0 0 0 0 0 0 . 17 0.4 9.1
sums . . 28643 2615 21 50 107 135 159 208 245 310 . 1,375 . .
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 30 ARG 7 0 5 0 0.0 -2.5 >sigma
1 31 TRP 10 34 26 7 26.9 -1.1 >sigma
1 32 ASP 4 24 20 8 40.0 -0.5 .
1 33 GLN 7 16 47 5 10.6 -1.9 >sigma
1 34 SER 4 24 21 4 19.0 -1.5 >sigma
1 35 ASP 4 36 22 11 50.0 0.0 .
1 36 LEU 7 95 57 32 56.1 0.3 .
1 37 HIS 6 27 12 9 75.0 1.3 >sigma
1 38 ILE 6 95 57 35 61.4 0.6 .
1 39 SER 4 34 17 14 82.4 1.6 >sigma
1 40 ASP 4 44 19 17 89.5 2.0 >sigma
1 41 GLN 7 41 32 13 40.6 -0.4 .
1 42 THR 4 72 40 26 65.0 0.8 .
1 43 ASP 4 20 10 4 40.0 -0.5 .
1 44 THR 4 31 25 11 44.0 -0.3 .
1 45 LYS 7 24 11 5 45.5 -0.2 .
1 46 GLY 3 18 5 5 100.0 2.5 >sigma
1 47 THR 4 16 16 7 43.8 -0.3 .
1 48 VAL 5 41 21 12 57.1 0.4 .
1 49 CYS 4 27 17 9 52.9 0.2 .
1 50 SER 4 32 14 5 35.7 -0.7 .
1 51 PRO 5 20 21 5 23.8 -1.3 >sigma
1 52 PHE 7 36 33 16 48.5 -0.0 .
1 53 ALA 3 32 16 10 62.5 0.7 .
1 54 LEU 7 87 65 20 30.8 -0.9 .
1 55 PHE 7 80 58 25 43.1 -0.3 .
1 56 ALA 3 54 36 15 41.7 -0.4 .
1 57 VAL 5 73 49 28 57.1 0.4 .
1 58 LEU 7 114 70 35 50.0 0.0 .
1 59 GLU 5 65 26 17 65.4 0.8 .
1 60 ASN 6 41 27 12 44.4 -0.3 .
1 61 THR 4 22 11 7 63.6 0.7 .
1 62 GLY 3 20 6 4 66.7 0.9 .
1 63 GLU 5 31 28 9 32.1 -0.9 .
1 64 LYS 7 36 14 6 42.9 -0.3 .
1 65 LEU 7 50 48 19 39.6 -0.5 .
1 66 LYS 7 20 20 8 40.0 -0.5 .
1 67 LYS 7 29 25 10 40.0 -0.5 .
1 68 SER 4 9 20 3 15.0 -1.7 >sigma
1 69 LYS 7 26 26 8 30.8 -0.9 .
1 70 TRP 10 112 72 40 55.6 0.3 .
1 71 LYS 7 68 33 17 51.5 0.1 .
1 72 TRP 10 133 69 51 73.9 1.2 >sigma
1 73 GLU 5 65 39 22 56.4 0.3 .
1 74 LEU 7 97 80 38 47.5 -0.1 .
1 75 HIS 6 86 41 26 63.4 0.7 .
1 76 LYS 7 58 38 16 42.1 -0.4 .
1 77 LEU 7 76 59 29 49.2 -0.0 .
1 78 GLU 5 36 8 7 87.5 1.9 >sigma
1 79 ASN 6 48 18 11 61.1 0.6 .
1 80 ALA 3 31 27 17 63.0 0.7 .
1 81 ARG 7 29 13 8 61.5 0.6 .
1 82 LYS 7 19 16 2 12.5 -1.8 >sigma
1 83 PRO 5 19 11 4 36.4 -0.7 .
1 84 LEU 7 78 51 32 62.7 0.7 .
1 85 LYS 7 51 14 9 64.3 0.7 .
1 86 ASP 4 38 22 12 54.5 0.3 .
1 87 GLY 3 25 7 5 71.4 1.1 >sigma
1 88 ASN 6 44 12 8 66.7 0.9 .
1 89 VAL 5 60 28 18 64.3 0.7 .
1 90 ILE 6 70 43 23 53.5 0.2 .
1 91 GLU 5 61 41 20 48.8 -0.0 .
1 92 LYS 7 47 36 18 50.0 0.0 .
1 93 GLY 3 44 13 12 92.3 2.1 >sigma
1 94 PHE 7 56 25 17 68.0 0.9 .
1 95 VAL 5 75 56 28 50.0 0.0 .
1 96 SER 4 0 19 0 0.0 -2.5 >sigma
1 97 ASN 6 19 15 5 33.3 -0.8 .
1 98 GLN 7 56 24 12 50.0 0.0 .
1 99 ILE 6 61 43 22 51.2 0.1 .
1 100 GLY 3 37 17 11 64.7 0.8 .
1 101 ASP 4 9 7 3 42.9 -0.3 .
1 102 SER 4 19 16 5 31.3 -0.9 .
1 103 LEU 7 69 40 26 65.0 0.8 .
1 104 TYR 6 88 52 36 69.2 1.0 .
1 105 LYS 7 67 59 26 44.1 -0.3 .
1 106 ILE 6 118 55 38 69.1 1.0 .
1 107 GLU 5 45 25 13 52.0 0.1 .
1 108 THR 4 61 42 21 50.0 0.0 .
1 109 LYS 7 22 12 7 58.3 0.4 .
1 110 LYS 7 29 26 12 46.2 -0.2 .
1 111 LYS 7 34 29 14 48.3 -0.1 .
1 112 MET 6 19 40 6 15.0 -1.7 >sigma
1 113 LYS 7 0 11 0 0.0 -2.5 >sigma
1 114 PRO 5 19 30 7 23.3 -1.3 >sigma
1 115 GLY 3 32 16 10 62.5 0.7 .
1 116 ILE 6 70 52 24 46.2 -0.2 .
1 117 TYR 6 103 59 35 59.3 0.5 .
1 118 ALA 3 68 41 24 58.5 0.5 .
1 119 PHE 7 76 68 23 33.8 -0.8 .
1 120 LYS 7 76 57 31 54.4 0.2 .
1 121 VAL 5 75 52 32 61.5 0.6 .
1 122 TYR 6 51 39 14 35.9 -0.7 .
1 123 LYS 7 42 41 17 41.5 -0.4 .
1 124 PRO 5 45 46 13 28.3 -1.1 >sigma
1 125 ALA 3 18 17 5 29.4 -1.0 >sigma
1 126 GLY 3 7 5 4 80.0 1.5 >sigma
1 127 TYR 6 46 28 13 46.4 -0.2 .
1 128 PRO 5 10 8 4 50.0 0.0 .
1 129 ALA 3 14 12 5 41.7 -0.4 .
1 130 ASN 6 11 6 3 50.0 0.0 .
1 131 GLY 3 2 7 1 14.3 -1.8 >sigma
1 132 SER 4 1 8 0 0.0 -2.5 >sigma
1 133 THR 4 12 21 5 23.8 -1.3 >sigma
1 134 PHE 7 38 33 15 45.5 -0.2 .
1 135 GLU 5 47 22 17 77.3 1.4 >sigma
1 136 TRP 10 114 56 40 71.4 1.1 >sigma
1 137 SER 4 51 30 19 63.3 0.7 .
1 138 GLU 5 18 18 6 33.3 -0.8 .
1 139 PRO 5 35 38 17 44.7 -0.2 .
1 140 MET 6 77 53 29 54.7 0.3 .
1 141 ARG 7 50 31 15 48.4 -0.1 .
1 142 LEU 7 74 49 26 53.1 0.2 .
1 143 ALA 3 43 16 13 81.3 1.6 >sigma
1 144 LYS 7 32 33 9 27.3 -1.1 >sigma
1 145 CYS 4 13 7 4 57.1 0.4 .
1 146 ASP 4 9 3 2 66.7 0.9 .
1 147 GLU 5 6 1 1 100.0 2.5 >sigma
stop_
save_
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