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 |
|
|
495575 |
2l5y   |
17289 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l5y
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 151
_NOE_completeness_stats.Total_atom_count 2469
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 870
_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 39.9
_NOE_completeness_stats.Constraint_unexpanded_count 2766
_NOE_completeness_stats.Constraint_count 2766
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2553
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 91
_NOE_completeness_stats.Constraint_intraresidue_count 688
_NOE_completeness_stats.Constraint_surplus_count 153
_NOE_completeness_stats.Constraint_observed_count 1834
_NOE_completeness_stats.Constraint_expected_count 2436
_NOE_completeness_stats.Constraint_matched_count 972
_NOE_completeness_stats.Constraint_unmatched_count 862
_NOE_completeness_stats.Constraint_exp_nonobs_count 1464
_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 627 817 356 43.6 0.5 .
medium-range 641 695 301 43.3 0.5 .
long-range 566 924 315 34.1 -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 39 25 0 3 10 7 2 3 0 0 . 0 64.1 64.1
shell 2.00 2.50 245 155 0 9 55 48 33 10 0 0 . 0 63.3 63.4
shell 2.50 3.00 442 240 0 1 68 89 56 23 2 1 . 0 54.3 57.9
shell 3.00 3.50 625 234 0 2 20 84 80 31 15 2 . 0 37.4 48.4
shell 3.50 4.00 1085 318 0 0 3 77 130 75 24 7 . 2 29.3 39.9
shell 4.00 4.50 1607 366 0 0 0 11 111 166 62 16 . 0 22.8 33.1
shell 4.50 5.00 2200 273 0 0 0 1 10 142 82 37 . 1 12.4 25.8
shell 5.00 5.50 2624 161 0 0 0 0 1 15 84 60 . 1 6.1 20.0
shell 5.50 6.00 3274 57 0 0 0 0 0 1 22 34 . 0 1.7 15.1
shell 6.00 6.50 3515 5 0 0 0 0 0 0 3 2 . 0 0.1 11.7
shell 6.50 7.00 3888 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
shell 7.00 7.50 4286 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 7.50 8.00 4793 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 8.00 8.50 5185 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 5549 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
sums . . 39357 1834 0 15 156 317 423 466 294 159 . 4 . .
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 -1.9 >sigma
1 2 SER 4 0 6 0 0.0 -1.9 >sigma
1 3 HIS 6 0 8 0 0.0 -1.9 >sigma
1 4 MET 6 0 9 0 0.0 -1.9 >sigma
1 5 ALA 3 0 8 0 0.0 -1.9 >sigma
1 6 SER 4 0 7 0 0.0 -1.9 >sigma
1 7 THR 4 18 21 8 38.1 0.0 .
1 8 GLU 5 17 18 9 50.0 0.6 .
1 9 GLU 5 20 21 11 52.4 0.8 .
1 10 ASP 4 24 31 12 38.7 0.1 .
1 11 ARG 7 20 20 11 55.0 0.9 .
1 12 PHE 7 23 34 11 32.4 -0.3 .
1 13 SER 4 9 24 4 16.7 -1.1 >sigma
1 14 LEU 7 42 47 21 44.7 0.4 .
1 15 GLU 5 34 27 16 59.3 1.1 >sigma
1 16 ALA 3 16 22 7 31.8 -0.3 .
1 17 LEU 7 39 60 25 41.7 0.2 .
1 18 GLN 7 29 41 22 53.7 0.8 .
1 19 THR 4 23 30 12 40.0 0.1 .
1 20 ILE 6 57 69 38 55.1 0.9 .
1 21 HIS 6 44 52 26 50.0 0.6 .
1 22 LYS 7 23 38 15 39.5 0.1 .
1 23 GLN 7 22 30 16 53.3 0.8 .
1 24 MET 6 38 61 23 37.7 0.0 .
1 25 ASP 4 29 37 18 48.6 0.6 .
1 26 ASP 4 11 14 6 42.9 0.3 .
1 27 ASP 4 12 9 6 66.7 1.5 >sigma
1 28 LYS 7 32 38 16 42.1 0.2 .
1 29 ASP 4 11 8 5 62.5 1.3 >sigma
1 30 GLY 3 10 20 8 40.0 0.1 .
1 31 GLY 3 17 16 7 43.8 0.3 .
1 32 ILE 6 63 70 39 55.7 0.9 .
1 33 GLU 5 21 30 8 26.7 -0.6 .
1 34 VAL 5 40 42 26 61.9 1.2 >sigma
1 35 GLU 5 22 23 11 47.8 0.5 .
1 36 GLU 5 27 36 14 38.9 0.1 .
1 37 SER 4 11 30 5 16.7 -1.1 >sigma
1 38 ASP 4 13 18 7 38.9 0.1 .
1 39 GLU 5 19 16 8 50.0 0.6 .
1 40 PHE 7 41 55 21 38.2 0.0 .
1 41 ILE 6 51 66 25 37.9 0.0 .
1 42 ARG 7 22 21 12 57.1 1.0 >sigma
1 43 GLU 5 19 22 12 54.5 0.9 .
1 44 ASP 4 11 22 6 27.3 -0.5 .
1 45 MET 6 36 59 22 37.3 -0.0 .
1 46 LYS 7 23 29 16 55.2 0.9 .
1 47 TYR 6 11 26 8 30.8 -0.3 .
1 48 LYS 7 16 39 10 25.6 -0.6 .
1 49 ASP 4 12 20 5 25.0 -0.6 .
1 50 ALA 3 18 24 10 41.7 0.2 .
1 51 THR 4 2 14 1 7.1 -1.5 >sigma
1 52 ASN 6 7 18 2 11.1 -1.3 >sigma
1 53 LYS 7 0 57 0 0.0 -1.9 >sigma
1 54 HIS 6 6 22 1 4.5 -1.7 >sigma
1 55 SER 4 7 12 2 16.7 -1.1 >sigma
1 56 HIS 6 15 16 5 31.3 -0.3 .
1 57 LEU 7 20 34 13 38.2 0.0 .
1 58 HIS 6 24 26 10 38.5 0.0 .
1 59 ARG 7 19 24 10 41.7 0.2 .
1 60 GLU 5 13 20 9 45.0 0.4 .
1 61 ASP 4 15 13 6 46.2 0.4 .
1 62 LYS 7 26 37 16 43.2 0.3 .
1 63 HIS 6 13 13 4 30.8 -0.3 .
1 64 ILE 6 66 52 36 69.2 1.6 >sigma
1 65 THR 4 35 24 18 75.0 1.9 >sigma
1 66 ILE 6 51 48 29 60.4 1.2 >sigma
1 67 GLU 5 32 23 16 69.6 1.6 >sigma
1 68 ASP 4 39 34 27 79.4 2.1 >sigma
1 69 LEU 7 57 68 34 50.0 0.6 .
1 70 TRP 10 33 48 19 39.6 0.1 .
1 71 LYS 7 34 40 20 50.0 0.6 .
1 72 ARG 7 38 42 22 52.4 0.8 .
1 73 TRP 10 25 66 16 24.2 -0.7 .
1 74 LYS 7 21 27 9 33.3 -0.2 .
1 75 THR 4 10 15 6 40.0 0.1 .
1 76 SER 4 23 19 11 57.9 1.0 >sigma
1 77 GLU 5 23 20 13 65.0 1.4 >sigma
1 78 VAL 5 53 60 33 55.0 0.9 .
1 79 HIS 6 20 23 11 47.8 0.5 .
1 80 ASN 6 19 13 10 76.9 2.0 >sigma
1 81 TRP 10 30 51 14 27.5 -0.5 .
1 82 THR 4 26 22 12 54.5 0.9 .
1 83 LEU 7 53 43 22 51.2 0.7 .
1 84 GLU 5 24 25 16 64.0 1.3 >sigma
1 85 ASP 4 28 26 13 50.0 0.6 .
1 86 THR 4 34 40 17 42.5 0.3 .
1 87 LEU 7 71 75 35 46.7 0.5 .
1 88 GLN 7 25 25 11 44.0 0.3 .
1 89 TRP 10 29 33 15 45.5 0.4 .
1 90 LEU 7 83 77 47 61.0 1.2 >sigma
1 91 ILE 6 74 52 36 69.2 1.6 >sigma
1 92 GLU 5 27 25 15 60.0 1.1 >sigma
1 93 PHE 7 20 28 10 35.7 -0.1 .
1 94 VAL 5 62 61 36 59.0 1.1 >sigma
1 95 GLU 5 23 14 10 71.4 1.7 >sigma
1 96 LEU 7 37 57 16 28.1 -0.5 .
1 97 PRO 5 28 29 19 65.5 1.4 >sigma
1 98 GLN 7 16 21 7 33.3 -0.2 .
1 99 TYR 6 28 52 11 21.2 -0.8 .
1 100 GLU 5 45 45 27 60.0 1.1 >sigma
1 101 LYS 7 36 31 15 48.4 0.6 .
1 102 ASN 6 21 37 10 27.0 -0.5 .
1 103 PHE 7 46 67 22 32.8 -0.2 .
1 104 ARG 7 34 48 21 43.8 0.3 .
1 105 ASP 4 20 16 10 62.5 1.3 >sigma
1 106 ASN 6 20 17 9 52.9 0.8 .
1 107 ASN 6 16 15 8 53.3 0.8 .
1 108 VAL 5 44 52 24 46.2 0.4 .
1 109 LYS 7 31 36 18 50.0 0.6 .
1 110 GLY 3 19 24 13 54.2 0.8 .
1 111 THR 4 19 32 11 34.4 -0.2 .
1 112 THR 4 14 42 10 23.8 -0.7 .
1 113 LEU 7 32 65 19 29.2 -0.4 .
1 114 PRO 5 9 38 4 10.5 -1.4 >sigma
1 115 ARG 7 7 38 2 5.3 -1.6 >sigma
1 116 ILE 6 18 49 4 8.2 -1.5 >sigma
1 117 ALA 3 9 22 3 13.6 -1.2 >sigma
1 118 VAL 5 19 33 6 18.2 -1.0 .
1 119 HIS 6 7 10 3 30.0 -0.4 .
1 120 GLU 5 3 13 1 7.7 -1.5 >sigma
1 121 PRO 5 0 8 0 0.0 -1.9 >sigma
1 122 SER 4 9 24 6 25.0 -0.6 .
1 123 PHE 7 7 23 4 17.4 -1.0 >sigma
1 124 MET 6 11 37 3 8.1 -1.5 >sigma
1 125 ILE 6 14 37 6 16.2 -1.1 >sigma
1 126 SER 4 1 9 0 0.0 -1.9 >sigma
1 127 GLN 7 2 8 0 0.0 -1.9 >sigma
1 128 LEU 7 21 41 9 22.0 -0.8 .
1 129 LYS 7 8 19 4 21.1 -0.8 .
1 130 ILE 6 6 18 3 16.7 -1.1 >sigma
1 131 SER 4 0 9 0 0.0 -1.9 >sigma
1 132 ASP 4 0 9 0 0.0 -1.9 >sigma
1 133 ARG 7 13 14 4 28.6 -0.5 .
1 134 SER 4 16 13 3 23.1 -0.7 .
1 135 HIS 6 28 37 11 29.7 -0.4 .
1 136 ARG 7 5 27 3 11.1 -1.3 >sigma
1 137 GLN 7 21 23 10 43.5 0.3 .
1 138 LYS 7 53 86 34 39.5 0.1 .
1 139 LEU 7 43 66 19 28.8 -0.4 .
1 140 GLN 7 13 37 5 13.5 -1.2 >sigma
1 141 LEU 7 42 44 19 43.2 0.3 .
1 142 LYS 7 33 57 20 35.1 -0.1 .
1 143 ALA 3 40 38 22 57.9 1.0 >sigma
1 144 LEU 7 45 59 22 37.3 -0.0 .
1 145 ASP 4 29 30 14 46.7 0.5 .
1 146 VAL 5 51 45 21 46.7 0.5 .
1 147 VAL 5 46 58 30 51.7 0.7 .
1 148 LEU 7 50 59 29 49.2 0.6 .
1 149 PHE 7 18 33 7 21.2 -0.8 .
1 150 GLY 3 14 14 7 50.0 0.6 .
stop_
save_
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