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 |
|
|
539787 |
2ls5   |
18411 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ls5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 159
_NOE_completeness_stats.Total_atom_count 2552
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 886
_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 58.3
_NOE_completeness_stats.Constraint_unexpanded_count 3740
_NOE_completeness_stats.Constraint_count 3923
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2682
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 101
_NOE_completeness_stats.Constraint_intraresidue_count 589
_NOE_completeness_stats.Constraint_surplus_count 244
_NOE_completeness_stats.Constraint_observed_count 2989
_NOE_completeness_stats.Constraint_expected_count 2514
_NOE_completeness_stats.Constraint_matched_count 1465
_NOE_completeness_stats.Constraint_unmatched_count 1524
_NOE_completeness_stats.Constraint_exp_nonobs_count 1049
_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 859 707 488 69.0 0.9 .
medium-range 776 565 334 59.1 -0.1 .
long-range 1354 1242 643 51.8 -0.8 .
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 18 14 0 0 0 1 6 0 5 0 . 2 77.8 77.8
shell 2.00 2.50 243 196 0 0 49 45 51 0 32 0 . 19 80.7 80.5
shell 2.50 3.00 443 297 0 0 8 68 95 0 66 0 . 60 67.0 72.0
shell 3.00 3.50 697 430 0 0 2 46 116 0 122 0 . 144 61.7 66.9
shell 3.50 4.00 1113 528 0 0 1 15 86 0 160 0 . 266 47.4 58.3
shell 4.00 4.50 1720 580 0 0 0 0 25 0 159 1 . 395 33.7 48.3
shell 4.50 5.00 2316 477 0 0 0 0 6 0 87 0 . 384 20.6 38.5
shell 5.00 5.50 2802 287 0 0 0 0 2 0 20 0 . 265 10.2 30.0
shell 5.50 6.00 3266 132 0 0 0 0 1 0 6 0 . 125 4.0 23.3
shell 6.00 6.50 3640 27 0 0 0 0 0 0 1 0 . 26 0.7 18.3
shell 6.50 7.00 4080 8 0 0 0 0 2 0 0 0 . 6 0.2 14.6
shell 7.00 7.50 4447 5 0 0 0 0 1 0 0 0 . 4 0.1 12.0
shell 7.50 8.00 4992 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 8.00 8.50 5241 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 8.50 9.00 5634 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
sums . . 40652 2981 0 0 60 175 391 0 658 1 . 1,696 . .
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 MET 6 0 4 0 0.0 -2.8 >sigma
1 2 SER 4 0 8 0 0.0 -2.8 >sigma
1 3 LEU 7 4 19 2 10.5 -2.3 >sigma
1 4 GLY 3 10 16 7 43.8 -0.7 .
1 5 TYR 6 36 40 14 35.0 -1.1 >sigma
1 6 ILE 6 44 30 19 63.3 0.3 .
1 7 VAL 5 50 37 19 51.4 -0.3 .
1 8 ARG 7 32 21 12 57.1 -0.0 .
1 9 ILE 6 42 32 21 65.6 0.4 .
1 10 GLY 3 25 14 12 85.7 1.3 >sigma
1 11 GLU 5 35 23 11 47.8 -0.5 .
1 12 MET 6 25 26 15 57.7 -0.0 .
1 13 ALA 3 42 28 24 85.7 1.3 >sigma
1 14 PRO 5 26 23 12 52.2 -0.3 .
1 15 ASP 4 28 10 10 100.0 2.0 >sigma
1 16 PHE 7 73 60 42 70.0 0.6 .
1 17 THR 4 47 23 21 91.3 1.6 >sigma
1 18 ILE 6 69 62 37 59.7 0.1 .
1 19 THR 4 59 26 20 76.9 0.9 .
1 20 LEU 7 71 58 27 46.6 -0.6 .
1 21 THR 4 52 36 24 66.7 0.4 .
1 22 ASP 4 28 10 8 80.0 1.0 >sigma
1 23 GLY 3 26 11 11 100.0 2.0 >sigma
1 24 LYS 7 44 26 15 57.7 -0.0 .
1 25 GLN 7 57 18 17 94.4 1.7 >sigma
1 26 VAL 5 61 34 17 50.0 -0.4 .
1 27 THR 4 47 25 16 64.0 0.3 .
1 28 LEU 7 52 58 26 44.8 -0.6 .
1 29 SER 4 23 21 13 61.9 0.2 .
1 30 SER 4 26 18 10 55.6 -0.1 .
1 31 LEU 7 44 45 21 46.7 -0.5 .
1 32 ARG 7 38 32 17 53.1 -0.2 .
1 33 GLY 3 20 9 8 88.9 1.5 >sigma
1 34 LYS 7 45 37 24 64.9 0.3 .
1 35 VAL 5 68 43 24 55.8 -0.1 .
1 36 VAL 5 70 51 31 60.8 0.1 .
1 37 MET 6 64 60 31 51.7 -0.3 .
1 38 LEU 7 44 55 24 43.6 -0.7 .
1 39 GLN 7 32 32 20 62.5 0.2 .
1 40 PHE 7 53 56 26 46.4 -0.6 .
1 41 THR 4 43 31 23 74.2 0.8 .
1 42 ALA 3 39 32 29 90.6 1.6 >sigma
1 43 SER 4 29 24 15 62.5 0.2 .
1 44 TRP 10 31 22 19 86.4 1.4 >sigma
1 45 CYS 4 23 20 12 60.0 0.1 .
1 46 GLY 3 10 11 4 36.4 -1.0 >sigma
1 47 VAL 5 29 35 14 40.0 -0.9 .
1 48 CYS 4 20 32 10 31.3 -1.3 >sigma
1 49 ARG 7 34 31 19 61.3 0.2 .
1 50 LYS 7 37 30 22 73.3 0.7 .
1 51 GLU 5 33 38 16 42.1 -0.8 .
1 52 MET 6 47 53 26 49.1 -0.4 .
1 53 PRO 5 26 31 19 61.3 0.2 .
1 54 PHE 7 40 36 16 44.4 -0.7 .
1 55 ILE 6 70 65 40 61.5 0.2 .
1 56 GLU 5 51 39 22 56.4 -0.1 .
1 57 LYS 7 45 23 17 73.9 0.8 .
1 58 ASP 4 35 29 22 75.9 0.9 .
1 59 ILE 6 81 67 42 62.7 0.2 .
1 60 TRP 10 100 72 51 70.8 0.6 .
1 61 LEU 7 50 34 22 64.7 0.3 .
1 62 LYS 7 39 23 14 60.9 0.1 .
1 63 HIS 6 57 27 17 63.0 0.2 .
1 64 LYS 7 47 34 24 70.6 0.6 .
1 65 ASP 4 13 11 7 63.6 0.3 .
1 66 ASN 6 32 23 13 56.5 -0.1 .
1 67 ALA 3 14 9 8 88.9 1.5 >sigma
1 68 ASP 4 35 17 13 76.5 0.9 .
1 69 PHE 7 69 64 31 48.4 -0.5 .
1 70 ALA 3 53 26 21 80.8 1.1 >sigma
1 71 LEU 7 71 66 36 54.5 -0.2 .
1 72 ILE 6 59 52 26 50.0 -0.4 .
1 73 GLY 3 28 23 15 65.2 0.3 .
1 74 ILE 6 77 60 39 65.0 0.3 .
1 75 ASP 4 36 24 14 58.3 0.0 .
1 76 ARG 7 35 48 20 41.7 -0.8 .
1 77 ASP 4 30 16 12 75.0 0.8 .
1 78 GLU 5 28 34 13 38.2 -0.9 .
1 79 PRO 5 32 28 20 71.4 0.6 .
1 80 LEU 7 37 34 19 55.9 -0.1 .
1 81 GLU 5 36 21 15 71.4 0.6 .
1 82 LYS 7 39 41 22 53.7 -0.2 .
1 83 VAL 5 64 49 29 59.2 0.1 .
1 84 LEU 7 55 33 21 63.6 0.3 .
1 85 ALA 3 33 20 14 70.0 0.6 .
1 86 PHE 7 80 46 33 71.7 0.7 .
1 87 ALA 3 43 34 24 70.6 0.6 .
1 88 LYS 7 36 21 16 76.2 0.9 .
1 89 SER 4 26 13 12 92.3 1.6 >sigma
1 90 THR 4 44 32 24 75.0 0.8 .
1 91 GLY 3 17 8 8 100.0 2.0 >sigma
1 92 VAL 5 53 43 29 67.4 0.4 .
1 93 THR 4 22 15 12 80.0 1.0 >sigma
1 94 TYR 6 68 60 39 65.0 0.3 .
1 95 PRO 5 25 25 12 48.0 -0.5 .
1 96 LEU 7 52 46 28 60.9 0.1 .
1 97 GLY 3 42 28 21 75.0 0.8 .
1 98 LEU 7 50 46 27 58.7 0.0 .
1 99 ASP 4 32 21 12 57.1 -0.0 .
1 100 PRO 5 23 13 9 69.2 0.5 .
1 101 GLY 3 15 10 9 90.0 1.5 >sigma
1 102 ALA 3 44 35 24 68.6 0.5 .
1 103 ASP 4 26 13 12 92.3 1.6 >sigma
1 104 ILE 6 68 63 37 58.7 0.0 .
1 105 PHE 7 49 68 30 44.1 -0.7 .
1 106 ALA 3 41 30 23 76.7 0.9 .
1 107 LYS 7 34 37 18 48.6 -0.4 .
1 108 TYR 6 62 56 33 58.9 0.0 .
1 109 ALA 3 45 30 19 63.3 0.3 .
1 110 LEU 7 27 28 13 46.4 -0.6 .
1 111 ARG 7 24 33 17 51.5 -0.3 .
1 112 ASP 4 12 11 7 63.6 0.3 .
1 113 ALA 3 25 22 11 50.0 -0.4 .
1 114 GLY 3 3 6 1 16.7 -2.0 >sigma
1 115 ILE 6 45 47 31 66.0 0.4 .
1 116 THR 4 22 33 15 45.5 -0.6 .
1 117 ARG 7 10 33 6 18.2 -1.9 >sigma
1 118 ASN 6 31 25 18 72.0 0.7 .
1 119 VAL 5 47 48 29 60.4 0.1 .
1 120 LEU 7 60 61 29 47.5 -0.5 .
1 121 ILE 6 61 64 33 51.6 -0.3 .
1 122 ASP 4 42 26 22 84.6 1.3 >sigma
1 123 ARG 7 27 24 13 54.2 -0.2 .
1 124 GLU 5 22 26 12 46.2 -0.6 .
1 125 GLY 3 30 19 15 78.9 1.0 .
1 126 LYS 7 58 45 28 62.2 0.2 .
1 127 ILE 6 73 69 36 52.2 -0.3 .
1 128 VAL 5 58 38 31 81.6 1.1 >sigma
1 129 LYS 7 50 55 28 50.9 -0.3 .
1 130 LEU 7 39 39 21 53.8 -0.2 .
1 131 THR 4 27 27 15 55.6 -0.1 .
1 132 ARG 7 10 16 6 37.5 -1.0 .
1 133 LEU 7 10 28 5 17.9 -1.9 >sigma
1 134 TYR 6 37 48 20 41.7 -0.8 .
1 135 ASN 6 11 16 6 37.5 -1.0 .
1 136 GLU 5 14 12 6 50.0 -0.4 .
1 137 GLU 5 17 12 5 41.7 -0.8 .
1 138 GLU 5 30 25 14 56.0 -0.1 .
1 139 PHE 7 62 58 34 58.6 0.0 .
1 140 ALA 3 34 17 16 94.1 1.7 >sigma
1 141 SER 4 21 16 9 56.3 -0.1 .
1 142 LEU 7 57 56 28 50.0 -0.4 .
1 143 VAL 5 57 37 30 81.1 1.1 >sigma
1 144 GLN 7 14 19 11 57.9 -0.0 .
1 145 GLN 7 32 42 15 35.7 -1.1 >sigma
1 146 ILE 6 69 62 36 58.1 0.0 .
1 147 ASN 6 35 21 18 85.7 1.3 >sigma
1 148 GLU 5 27 22 14 63.6 0.3 .
1 149 MET 6 53 45 32 71.1 0.6 .
1 150 LEU 7 58 45 28 62.2 0.2 .
1 151 LYS 7 21 18 12 66.7 0.4 .
1 152 GLU 5 11 19 9 47.4 -0.5 .
1 153 GLY 3 2 8 1 12.5 -2.2 >sigma
1 154 HIS 6 0 7 0 0.0 -2.8 >sigma
1 155 HIS 6 0 8 0 0.0 -2.8 >sigma
1 156 HIS 6 0 7 0 0.0 -2.8 >sigma
1 157 HIS 6 0 6 0 0.0 -2.8 >sigma
1 158 HIS 6 1 7 1 14.3 -2.1 >sigma
1 159 HIS 6 1 4 1 25.0 -1.6 >sigma
stop_
save_
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