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 |
|
|
518564 |
2lgr   |
15593 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lgr
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 160
_NOE_completeness_stats.Total_atom_count 2403
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 839
_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 40.6
_NOE_completeness_stats.Constraint_unexpanded_count 1922
_NOE_completeness_stats.Constraint_count 1922
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2289
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 18
_NOE_completeness_stats.Constraint_intraresidue_count 707
_NOE_completeness_stats.Constraint_surplus_count 139
_NOE_completeness_stats.Constraint_observed_count 1058
_NOE_completeness_stats.Constraint_expected_count 2155
_NOE_completeness_stats.Constraint_matched_count 875
_NOE_completeness_stats.Constraint_unmatched_count 183
_NOE_completeness_stats.Constraint_exp_nonobs_count 1280
_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 366 656 307 46.8 0.9 .
medium-range 194 455 158 34.7 -0.8 .
long-range 498 1044 410 39.3 -0.1 .
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 19 16 0 5 5 4 2 0 0 0 . 0 84.2 84.2
shell 2.00 2.50 209 163 0 8 79 58 14 4 0 0 . 0 78.0 78.5
shell 2.50 3.00 408 262 0 7 65 127 51 11 1 0 . 0 64.2 69.3
shell 3.00 3.50 575 209 0 0 25 80 80 20 4 0 . 0 36.3 53.7
shell 3.50 4.00 944 225 0 0 4 63 112 42 4 0 . 0 23.8 40.6
shell 4.00 4.50 1471 155 0 0 1 18 75 56 5 0 . 0 10.5 28.4
shell 4.50 5.00 2047 23 0 0 0 0 6 17 0 0 . 0 1.1 18.6
shell 5.00 5.50 2569 5 0 0 0 0 1 4 0 0 . 0 0.2 12.8
shell 5.50 6.00 3018 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
shell 6.00 6.50 3332 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 6.50 7.00 3644 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 7.00 7.50 4001 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 7.50 8.00 4341 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 8.00 8.50 4681 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.50 9.00 4927 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 36186 1058 0 20 179 350 341 154 14 0 . 0 . .
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 9 GLU 5 1 4 1 25.0 -1.0 >sigma
1 10 ALA 3 2 7 2 28.6 -0.8 .
1 11 SER 4 2 6 2 33.3 -0.5 .
1 12 SER 4 3 6 3 50.0 0.5 .
1 13 LEU 7 3 6 3 50.0 0.5 .
1 14 ASN 6 3 6 3 50.0 0.5 .
1 15 GLU 5 6 7 6 85.7 2.7 >sigma
1 16 ASP 4 7 9 7 77.8 2.2 >sigma
1 17 PRO 5 8 9 7 77.8 2.2 >sigma
1 18 GLU 5 7 8 6 75.0 2.0 >sigma
1 19 GLY 3 4 9 4 44.4 0.2 .
1 20 SER 4 4 8 4 50.0 0.5 .
1 21 ARG 7 7 31 7 22.6 -1.2 >sigma
1 22 ILE 6 26 53 17 32.1 -0.6 .
1 23 THR 4 16 17 12 70.6 1.8 >sigma
1 24 TYR 6 14 25 11 44.0 0.1 .
1 25 VAL 5 17 24 11 45.8 0.2 .
1 26 LYS 7 10 8 5 62.5 1.3 >sigma
1 27 GLY 3 6 9 5 55.6 0.8 .
1 28 ASP 4 10 12 9 75.0 2.0 >sigma
1 29 LEU 7 27 47 19 40.4 -0.1 .
1 30 PHE 7 22 41 17 41.5 -0.0 .
1 31 ALA 3 8 13 7 53.8 0.7 .
1 32 CYS 4 9 16 7 43.8 0.1 .
1 33 PRO 5 9 13 8 61.5 1.2 >sigma
1 34 LYS 7 6 12 6 50.0 0.5 .
1 35 THR 4 8 10 7 70.0 1.7 >sigma
1 36 ASP 4 11 18 8 44.4 0.2 .
1 37 SER 4 15 33 12 36.4 -0.3 .
1 38 LEU 7 28 54 20 37.0 -0.3 .
1 39 ALA 3 24 34 22 64.7 1.4 >sigma
1 40 HIS 6 12 31 10 32.3 -0.6 .
1 41 CYS 4 11 24 11 45.8 0.2 .
1 42 ILE 6 27 53 23 43.4 0.1 .
1 43 SER 4 19 26 16 61.5 1.2 >sigma
1 44 GLU 5 17 31 17 54.8 0.8 .
1 45 ASP 4 9 22 7 31.8 -0.6 .
1 46 CYS 4 9 28 8 28.6 -0.8 .
1 47 ARG 7 3 24 3 12.5 -1.8 >sigma
1 48 MET 6 9 31 7 22.6 -1.2 >sigma
1 49 GLY 3 1 9 1 11.1 -1.9 >sigma
1 50 ALA 3 8 14 7 50.0 0.5 .
1 51 GLY 3 2 10 2 20.0 -1.3 >sigma
1 52 ILE 6 24 51 19 37.3 -0.3 .
1 53 ALA 3 15 28 11 39.3 -0.2 .
1 54 VAL 5 13 40 13 32.5 -0.6 .
1 55 LEU 7 16 41 13 31.7 -0.6 .
1 56 PHE 7 25 63 21 33.3 -0.5 .
1 57 LYS 7 9 35 8 22.9 -1.2 >sigma
1 58 LYS 7 7 25 7 28.0 -0.8 .
1 59 LYS 7 9 30 9 30.0 -0.7 .
1 60 PHE 7 11 42 10 23.8 -1.1 >sigma
1 61 GLY 3 4 11 3 27.3 -0.9 .
1 62 GLY 3 3 20 3 15.0 -1.6 >sigma
1 63 VAL 5 12 39 10 25.6 -1.0 .
1 64 GLN 7 14 25 12 48.0 0.4 .
1 65 GLU 5 12 25 10 40.0 -0.1 .
1 66 LEU 7 28 56 25 44.6 0.2 .
1 67 LEU 7 16 27 13 48.1 0.4 .
1 68 ASN 6 13 17 10 58.8 1.0 >sigma
1 69 GLN 7 11 27 10 37.0 -0.3 .
1 70 GLN 7 6 10 4 40.0 -0.1 .
1 71 LYS 7 9 29 6 20.7 -1.3 >sigma
1 72 LYS 7 13 20 10 50.0 0.5 .
1 73 SER 4 14 20 12 60.0 1.1 >sigma
1 74 GLY 3 8 21 7 33.3 -0.5 .
1 75 GLU 5 14 26 12 46.2 0.3 .
1 76 VAL 5 36 56 28 50.0 0.5 .
1 77 ALA 3 19 36 16 44.4 0.2 .
1 78 VAL 5 20 35 17 48.6 0.4 .
1 79 LEU 7 33 53 26 49.1 0.4 .
1 80 LYS 7 11 21 8 38.1 -0.2 .
1 81 ARG 7 7 26 4 15.4 -1.6 >sigma
1 82 ASP 4 3 11 3 27.3 -0.9 .
1 83 GLY 3 3 7 3 42.9 0.1 .
1 84 ARG 7 6 36 4 11.1 -1.9 >sigma
1 85 TYR 6 19 45 16 35.6 -0.4 .
1 86 ILE 6 25 63 22 34.9 -0.4 .
1 87 TYR 6 34 57 30 52.6 0.7 .
1 88 TYR 6 33 63 28 44.4 0.2 .
1 89 LEU 7 35 66 26 39.4 -0.1 .
1 90 ILE 6 43 63 32 50.8 0.5 .
1 91 THR 4 15 30 13 43.3 0.1 .
1 92 LYS 7 9 24 6 25.0 -1.0 >sigma
1 93 LYS 7 11 27 10 37.0 -0.3 .
1 94 ARG 7 18 37 15 40.5 -0.1 .
1 95 ALA 3 9 23 8 34.8 -0.4 .
1 96 SER 4 3 11 3 27.3 -0.9 .
1 97 HIS 6 18 32 12 37.5 -0.3 .
1 98 LYS 7 4 12 2 16.7 -1.5 >sigma
1 99 PRO 5 8 26 8 30.8 -0.7 .
1 100 THR 4 17 20 14 70.0 1.7 >sigma
1 101 TYR 6 24 34 21 61.8 1.2 >sigma
1 102 GLU 5 10 19 10 52.6 0.7 .
1 103 ASN 6 16 27 13 48.1 0.4 .
1 104 LEU 7 18 53 16 30.2 -0.7 .
1 105 GLN 7 18 37 17 45.9 0.3 .
1 106 LYS 7 11 27 10 37.0 -0.3 .
1 107 SER 4 15 32 9 28.1 -0.8 .
1 108 LEU 7 23 70 21 30.0 -0.7 .
1 109 GLU 5 15 29 13 44.8 0.2 .
1 110 ALA 3 13 22 12 54.5 0.8 .
1 111 MET 6 29 60 25 41.7 -0.0 .
1 112 LYS 7 19 55 14 25.5 -1.0 .
1 113 SER 4 7 23 7 30.4 -0.7 .
1 114 HIS 6 26 36 21 58.3 1.0 >sigma
1 115 CYS 4 18 27 15 55.6 0.8 .
1 116 LEU 7 12 31 10 32.3 -0.6 .
1 117 LYS 7 13 24 10 41.7 -0.0 .
1 118 ASN 6 11 25 10 40.0 -0.1 .
1 119 GLY 3 1 10 1 10.0 -1.9 >sigma
1 120 VAL 5 16 38 15 39.5 -0.1 .
1 121 THR 4 11 18 9 50.0 0.5 .
1 122 ASP 4 13 17 12 70.6 1.8 >sigma
1 123 LEU 7 31 53 22 41.5 -0.0 .
1 124 SER 4 27 25 17 68.0 1.6 >sigma
1 125 MET 6 32 50 27 54.0 0.7 .
1 126 PRO 5 15 39 15 38.5 -0.2 .
1 127 ARG 7 5 14 4 28.6 -0.8 .
1 128 ILE 6 17 47 16 34.0 -0.5 .
1 129 GLY 3 4 10 4 40.0 -0.1 .
1 130 CYS 4 1 7 1 14.3 -1.7 >sigma
1 131 GLY 3 0 7 0 0.0 -2.5 >sigma
1 132 LEU 7 2 12 0 0.0 -2.5 >sigma
1 133 ASP 4 1 9 1 11.1 -1.9 >sigma
1 134 ARG 7 4 10 4 40.0 -0.1 .
1 135 LEU 7 28 28 20 71.4 1.8 >sigma
1 136 GLN 7 16 25 13 52.0 0.6 .
1 137 TRP 10 29 44 20 45.5 0.2 .
1 138 GLU 5 4 17 4 23.5 -1.1 >sigma
1 139 ASN 6 16 29 15 51.7 0.6 .
1 140 VAL 5 17 52 17 32.7 -0.6 .
1 141 SER 4 19 22 12 54.5 0.8 .
1 142 ALA 3 9 16 8 50.0 0.5 .
1 143 MET 6 24 47 23 48.9 0.4 .
1 144 ILE 6 23 68 19 27.9 -0.8 .
1 145 GLU 5 9 28 8 28.6 -0.8 .
1 146 GLU 5 10 22 9 40.9 -0.1 .
1 147 VAL 5 22 48 22 45.8 0.2 .
1 148 PHE 7 26 64 24 37.5 -0.3 .
1 149 GLU 5 6 16 6 37.5 -0.3 .
1 150 ALA 3 6 11 6 54.5 0.8 .
1 151 THR 4 9 28 9 32.1 -0.6 .
1 152 ASP 4 3 8 3 37.5 -0.3 .
1 153 ILE 6 23 60 21 35.0 -0.4 .
1 154 LYS 7 9 15 8 53.3 0.7 .
1 155 ILE 6 28 59 23 39.0 -0.2 .
1 156 THR 4 22 23 15 65.2 1.4 >sigma
1 157 VAL 5 33 52 25 48.1 0.4 .
1 158 TYR 6 33 44 25 56.8 0.9 .
1 159 THR 4 15 18 8 44.4 0.2 .
1 160 LEU 7 4 3 3 100.0 3.5 >sigma
stop_
save_
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