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 |
|
|
494523 |
2l53   |
17264 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l53
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 179
_NOE_completeness_stats.Total_atom_count 2767
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 961
_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 56.5
_NOE_completeness_stats.Constraint_unexpanded_count 2665
_NOE_completeness_stats.Constraint_count 2665
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2405
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 389
_NOE_completeness_stats.Constraint_surplus_count 174
_NOE_completeness_stats.Constraint_observed_count 2102
_NOE_completeness_stats.Constraint_expected_count 2253
_NOE_completeness_stats.Constraint_matched_count 1272
_NOE_completeness_stats.Constraint_unmatched_count 830
_NOE_completeness_stats.Constraint_exp_nonobs_count 981
_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 733 767 470 61.3 1.0 >sigma
medium-range 705 625 365 58.4 0.5 .
long-range 507 662 332 50.2 -1.0 .
intermolecular 157 199 105 52.8 -0.5 .
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 175 139 0 0 2 26 28 22 28 21 . 12 79.4 79.4
shell 2.50 3.00 471 384 0 0 0 18 108 81 67 63 . 47 81.5 81.0
shell 3.00 3.50 597 334 0 0 0 0 18 67 84 82 . 83 55.9 68.9
shell 3.50 4.00 1010 415 0 0 0 0 6 58 124 70 . 157 41.1 56.5
shell 4.00 4.50 1433 404 0 0 0 0 0 18 100 83 . 203 28.2 45.5
shell 4.50 5.00 2141 264 0 0 0 0 0 0 21 52 . 191 12.3 33.3
shell 5.00 5.50 2742 133 0 0 0 0 0 0 0 15 . 118 4.9 24.2
shell 5.50 6.00 3106 27 0 0 0 0 0 0 0 0 . 27 0.9 18.0
shell 6.00 6.50 3281 2 0 0 0 0 0 0 0 0 . 2 0.1 14.1
shell 6.50 7.00 3634 0 0 0 0 0 0 0 0 0 . 0 0.0 11.3
shell 7.00 7.50 3851 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
shell 7.50 8.00 4333 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
shell 8.00 8.50 4766 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 8.50 9.00 4844 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
sums . . 36384 2102 0 0 2 44 160 246 424 386 . 840 . .
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 ALA 3 3 3 2 66.7 0.7 .
1 2 ASP 4 4 5 3 60.0 0.3 .
1 3 GLN 7 11 12 8 66.7 0.7 .
1 4 LEU 7 35 55 24 43.6 -0.7 .
1 5 THR 4 25 18 13 72.2 1.0 .
1 6 GLU 5 16 15 12 80.0 1.4 >sigma
1 7 GLU 5 12 14 6 42.9 -0.7 .
1 8 GLN 7 35 33 19 57.6 0.1 .
1 9 ILE 6 41 48 23 47.9 -0.4 .
1 10 ALA 3 22 16 10 62.5 0.4 .
1 11 GLU 5 16 14 8 57.1 0.1 .
1 12 PHE 7 80 52 45 86.5 1.8 >sigma
1 13 LYS 7 43 37 29 78.4 1.3 >sigma
1 14 GLU 5 15 15 7 46.7 -0.5 .
1 15 ALA 3 32 25 18 72.0 1.0 .
1 16 PHE 7 88 67 57 85.1 1.7 >sigma
1 17 SER 4 27 18 12 66.7 0.7 .
1 18 LEU 7 24 24 17 70.8 0.9 .
1 19 PHE 7 54 51 32 62.7 0.4 .
1 20 ASP 4 27 18 14 77.8 1.3 >sigma
1 21 LYS 7 14 9 6 66.7 0.7 .
1 22 ASP 4 9 14 7 50.0 -0.3 .
1 23 GLY 3 8 9 5 55.6 0.0 .
1 24 ASP 4 5 13 4 30.8 -1.4 >sigma
1 25 GLY 3 5 11 4 36.4 -1.1 >sigma
1 26 THR 4 24 29 18 62.1 0.4 .
1 27 ILE 6 56 63 41 65.1 0.6 .
1 28 THR 4 24 25 18 72.0 1.0 .
1 29 THR 4 36 35 25 71.4 0.9 .
1 30 LYS 7 14 15 7 46.7 -0.5 .
1 31 GLU 5 20 29 14 48.3 -0.4 .
1 32 LEU 7 39 59 22 37.3 -1.1 >sigma
1 33 GLY 3 17 19 12 63.2 0.5 .
1 34 THR 4 25 21 15 71.4 0.9 .
1 35 VAL 5 52 49 34 69.4 0.8 .
1 36 MET 6 25 51 18 35.3 -1.2 >sigma
1 37 ARG 7 11 17 8 47.1 -0.5 .
1 38 SER 4 19 20 10 50.0 -0.3 .
1 39 LEU 7 39 37 25 67.6 0.7 .
1 40 GLY 3 7 9 4 44.4 -0.6 .
1 41 GLN 7 14 21 11 52.4 -0.2 .
1 42 ASN 6 6 6 5 83.3 1.6 >sigma
1 43 PRO 5 12 33 9 27.3 -1.6 >sigma
1 44 THR 4 15 16 11 68.8 0.8 .
1 45 GLU 5 14 13 7 53.8 -0.1 .
1 46 ALA 3 19 16 10 62.5 0.4 .
1 47 GLU 5 16 23 13 56.5 0.1 .
1 48 LEU 7 34 47 23 48.9 -0.4 .
1 49 GLN 7 26 24 17 70.8 0.9 .
1 50 ASP 4 25 18 14 77.8 1.3 >sigma
1 51 MET 6 22 33 12 36.4 -1.1 >sigma
1 52 ILE 6 47 56 25 44.6 -0.6 .
1 53 ASN 6 25 19 15 78.9 1.4 >sigma
1 54 GLU 5 19 15 6 40.0 -0.9 .
1 55 VAL 5 27 39 12 30.8 -1.4 >sigma
1 56 ASP 4 30 21 15 71.4 0.9 .
1 57 ALA 3 15 8 6 75.0 1.2 >sigma
1 58 ASP 4 10 10 7 70.0 0.9 .
1 59 GLY 3 10 10 6 60.0 0.3 .
1 60 ASN 6 9 12 5 41.7 -0.8 .
1 61 GLY 3 8 11 5 45.5 -0.6 .
1 62 THR 4 23 23 13 56.5 0.1 .
1 63 ILE 6 46 60 29 48.3 -0.4 .
1 64 ASP 4 26 22 18 81.8 1.6 >sigma
1 65 PHE 7 79 62 52 83.9 1.7 >sigma
1 66 PRO 5 18 17 12 70.6 0.9 .
1 67 GLU 5 18 26 14 53.8 -0.1 .
1 68 PHE 7 84 66 48 72.7 1.0 >sigma
1 69 LEU 7 48 48 25 52.1 -0.2 .
1 70 THR 4 22 20 11 55.0 -0.0 .
1 71 MET 6 30 37 17 45.9 -0.5 .
1 72 MET 6 32 45 22 48.9 -0.4 .
1 73 ALA 3 29 32 17 53.1 -0.1 .
1 74 ARG 7 13 18 6 33.3 -1.3 >sigma
1 75 LYS 7 12 11 7 63.6 0.5 .
1 76 MET 6 27 22 15 68.2 0.8 .
1 77 LYS 7 13 11 8 72.7 1.0 >sigma
1 78 ASP 4 10 8 7 87.5 1.9 >sigma
1 79 THR 4 16 10 10 100.0 2.6 >sigma
1 80 ASP 4 12 7 6 85.7 1.8 >sigma
1 81 SER 4 17 15 8 53.3 -0.1 .
1 82 GLU 5 18 22 14 63.6 0.5 .
1 83 GLU 5 7 16 6 37.5 -1.0 >sigma
1 84 GLU 5 18 25 9 36.0 -1.1 >sigma
1 85 ILE 6 42 48 27 56.3 0.1 .
1 86 ARG 7 29 49 17 34.7 -1.2 >sigma
1 87 GLU 5 12 17 6 35.3 -1.2 >sigma
1 88 ALA 3 37 26 16 61.5 0.4 .
1 89 PHE 7 70 59 37 62.7 0.4 .
1 90 ARG 7 18 19 12 63.2 0.5 .
1 91 VAL 5 30 21 12 57.1 0.1 .
1 92 PHE 7 67 49 39 79.6 1.4 >sigma
1 93 ASP 4 20 17 12 70.6 0.9 .
1 94 LYS 7 9 5 3 60.0 0.3 .
1 95 ASP 4 12 14 7 50.0 -0.3 .
1 96 GLY 3 8 10 4 40.0 -0.9 .
1 97 ASN 6 10 15 7 46.7 -0.5 .
1 98 GLY 3 10 12 6 50.0 -0.3 .
1 99 TYR 6 34 32 22 68.8 0.8 .
1 100 ILE 6 56 57 33 57.9 0.1 .
1 101 SER 4 26 25 16 64.0 0.5 .
1 102 ALA 3 20 22 15 68.2 0.8 .
1 103 ALA 3 15 15 8 53.3 -0.1 .
1 104 GLU 5 26 28 16 57.1 0.1 .
1 105 LEU 7 39 58 24 41.4 -0.8 .
1 106 ARG 7 19 32 14 43.8 -0.7 .
1 107 HIS 6 22 18 13 72.2 1.0 .
1 108 VAL 5 50 46 32 69.6 0.8 .
1 109 MET 6 41 45 27 60.0 0.3 .
1 110 THR 4 17 21 10 47.6 -0.5 .
1 111 ASN 6 20 19 11 57.9 0.1 .
1 112 LEU 7 50 41 25 61.0 0.3 .
1 113 GLY 3 20 19 10 52.6 -0.2 .
1 114 GLU 5 13 11 4 36.4 -1.1 >sigma
1 115 LYS 7 14 13 9 69.2 0.8 .
1 116 LEU 7 33 51 26 51.0 -0.3 .
1 117 THR 4 16 19 9 47.4 -0.5 .
1 118 ASP 4 14 11 9 81.8 1.6 >sigma
1 119 GLU 5 15 18 11 61.1 0.3 .
1 120 GLU 5 36 36 19 52.8 -0.1 .
1 121 VAL 5 37 39 20 51.3 -0.2 .
1 122 ASP 4 17 18 13 72.2 1.0 .
1 123 GLU 5 25 22 15 68.2 0.8 .
1 124 MET 6 42 53 23 43.4 -0.7 .
1 125 ILE 6 25 51 19 37.3 -1.1 >sigma
1 126 ARG 7 17 17 10 58.8 0.2 .
1 127 GLU 5 15 21 10 47.6 -0.5 .
1 128 ALA 3 13 28 11 39.3 -0.9 .
1 129 ASP 4 11 18 8 44.4 -0.6 .
1 130 ILE 6 8 12 6 50.0 -0.3 .
1 131 ASP 4 0 8 0 0.0 -3.2 >sigma
1 132 GLY 3 1 7 0 0.0 -3.2 >sigma
1 133 ASP 4 1 6 0 0.0 -3.2 >sigma
1 134 GLY 3 1 6 1 16.7 -2.3 >sigma
1 135 GLN 7 13 17 5 29.4 -1.5 >sigma
1 136 VAL 5 38 43 23 53.5 -0.1 .
1 137 ASN 6 25 16 13 81.3 1.5 >sigma
1 138 TYR 6 67 56 38 67.9 0.7 .
1 139 GLU 5 16 30 12 40.0 -0.9 .
1 140 GLU 5 14 17 8 47.1 -0.5 .
1 141 PHE 7 47 57 33 57.9 0.1 .
1 142 VAL 5 44 53 28 52.8 -0.1 .
1 143 GLN 7 11 15 8 53.3 -0.1 .
1 144 MET 6 23 24 14 58.3 0.2 .
1 145 MET 6 24 36 17 47.2 -0.5 .
1 146 THR 4 17 18 11 61.1 0.3 .
1 147 ALA 3 8 7 5 71.4 0.9 .
1 148 LYS 7 3 2 2 100.0 2.6 >sigma
2 1 GLY 3 1 2 1 50.0 -0.3 .
2 2 PRO 5 3 5 2 40.0 -0.9 .
2 3 GLY 3 3 7 2 28.6 -1.6 >sigma
2 4 SER 4 11 13 7 53.8 -0.1 .
2 5 GLU 5 27 25 15 60.0 0.3 .
2 6 GLU 5 23 30 15 50.0 -0.3 .
2 7 VAL 5 19 21 13 61.9 0.4 .
2 8 SER 4 17 28 9 32.1 -1.4 >sigma
2 9 ALA 3 45 35 23 65.7 0.6 .
2 10 MET 6 25 33 15 45.5 -0.6 .
2 11 VAL 5 28 32 15 46.9 -0.5 .
2 12 ILE 6 66 57 38 66.7 0.7 .
2 13 GLN 7 26 39 17 43.6 -0.7 .
2 14 ARG 7 14 18 10 55.6 0.0 .
2 15 ALA 3 26 25 14 56.0 0.0 .
2 16 PHE 7 64 65 41 63.1 0.5 .
2 17 ARG 7 27 25 16 64.0 0.5 .
2 18 ARG 7 14 16 7 43.8 -0.7 .
2 19 HIS 6 26 26 16 61.5 0.4 .
2 20 LEU 7 41 37 28 75.7 1.2 >sigma
2 21 LEU 7 16 17 7 41.2 -0.8 .
2 22 GLN 7 14 16 9 56.3 0.1 .
2 23 ARG 7 13 20 11 55.0 -0.0 .
2 24 SER 4 12 13 8 61.5 0.4 .
2 25 LEU 7 12 15 7 46.7 -0.5 .
2 26 LYS 7 8 10 5 50.0 -0.3 .
2 27 HIS 6 2 9 2 22.2 -1.9 >sigma
2 28 ALA 3 2 6 1 16.7 -2.3 >sigma
2 29 SER 4 3 6 2 33.3 -1.3 >sigma
2 30 PHE 7 2 8 2 25.0 -1.8 >sigma
2 31 LEU 7 1 4 1 25.0 -1.8 >sigma
stop_
save_
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