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 |
|
|
647845 |
6lag   |
36299 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6lag
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 155
_NOE_completeness_stats.Total_atom_count 2185
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 781
_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 41.5
_NOE_completeness_stats.Constraint_unexpanded_count 1242
_NOE_completeness_stats.Constraint_count 1242
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1547
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 110
_NOE_completeness_stats.Constraint_intraresidue_count 290
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 840
_NOE_completeness_stats.Constraint_expected_count 1547
_NOE_completeness_stats.Constraint_matched_count 642
_NOE_completeness_stats.Constraint_unmatched_count 198
_NOE_completeness_stats.Constraint_exp_nonobs_count 905
_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 424 627 352 56.1 1.0 >sigma
medium-range 255 509 169 33.2 -0.4 .
long-range 161 411 121 29.4 -0.6 .
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 11 3 0 0 0 0 1 0 1 0 . 1 27.3 27.3
shell 2.00 2.50 97 61 0 23 0 6 1 5 3 13 . 10 62.9 59.3
shell 2.50 3.00 323 197 0 78 0 23 6 23 13 24 . 30 61.0 60.6
shell 3.00 3.50 447 185 0 5 0 67 4 13 37 19 . 40 41.4 50.8
shell 3.50 4.00 669 196 0 3 0 52 2 16 75 15 . 33 29.3 41.5
shell 4.00 4.50 1064 132 0 0 0 2 0 4 67 13 . 46 12.4 29.6
shell 4.50 5.00 1522 47 0 0 0 0 0 0 9 4 . 34 3.1 19.9
shell 5.00 5.50 1993 15 0 0 0 0 0 0 4 0 . 11 0.8 13.6
shell 5.50 6.00 2288 2 0 0 0 0 0 1 0 0 . 1 0.1 10.0
shell 6.00 6.50 2412 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 6.50 7.00 2786 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 7.00 7.50 2869 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 7.50 8.00 3267 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.00 8.50 3544 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.50 9.00 3598 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 26890 838 0 109 0 150 14 62 209 88 . 206 . .
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 21 MET 6 1 3 1 33.3 -0.6 .
1 22 GLY 3 2 6 2 33.3 -0.6 .
1 23 GLU 5 4 7 3 42.9 -0.0 .
1 24 ASN 6 7 19 6 31.6 -0.8 .
1 25 GLN 7 14 27 12 44.4 0.1 .
1 26 GLU 5 20 21 15 71.4 1.8 >sigma
1 27 LEU 7 13 24 7 29.2 -0.9 .
1 28 VAL 5 21 25 17 68.0 1.6 >sigma
1 29 LEU 7 25 55 20 36.4 -0.4 .
1 30 SER 4 15 29 12 41.4 -0.1 .
1 31 ASP 4 12 17 10 58.8 1.0 >sigma
1 32 HIS 6 17 39 15 38.5 -0.3 .
1 33 TYR 6 26 65 23 35.4 -0.5 .
1 34 ILE 6 24 40 18 45.0 0.1 .
1 35 SER 4 15 22 13 59.1 1.0 >sigma
1 36 LEU 7 24 55 21 38.2 -0.3 .
1 37 LYS 7 15 38 13 34.2 -0.6 .
1 38 ARG 7 15 27 13 48.1 0.3 .
1 39 TYR 6 22 37 20 54.1 0.7 .
1 40 LEU 7 20 37 15 40.5 -0.2 .
1 41 SER 4 10 13 8 61.5 1.2 >sigma
1 42 ALA 3 9 13 9 69.2 1.7 >sigma
1 43 THR 4 9 16 8 50.0 0.4 .
1 44 SER 4 5 9 3 33.3 -0.6 .
1 45 ARG 7 3 8 3 37.5 -0.4 .
1 46 ASP 4 6 10 5 50.0 0.4 .
1 47 GLY 3 5 7 4 57.1 0.9 .
1 48 ASN 6 3 9 2 22.2 -1.4 >sigma
1 49 PRO 5 4 11 4 36.4 -0.4 .
1 50 LYS 7 5 13 5 38.5 -0.3 .
1 51 PRO 5 3 13 3 23.1 -1.3 >sigma
1 52 PRO 5 0 9 0 0.0 -2.8 >sigma
1 53 PRO 5 0 7 0 0.0 -2.8 >sigma
1 54 ASN 6 0 6 0 0.0 -2.8 >sigma
1 55 LYS 7 3 9 3 33.3 -0.6 .
1 56 ALA 3 6 18 6 33.3 -0.6 .
1 57 ARG 7 7 13 6 46.2 0.2 .
1 58 ASP 4 8 13 7 53.8 0.7 .
1 59 LYS 7 11 23 8 34.8 -0.5 .
1 60 LEU 7 18 35 12 34.3 -0.6 .
1 61 GLN 7 13 15 10 66.7 1.5 >sigma
1 62 ARG 7 9 14 6 42.9 -0.0 .
1 63 LEU 7 17 36 12 33.3 -0.6 .
1 64 THR 4 19 17 12 70.6 1.8 >sigma
1 65 GLU 5 10 14 8 57.1 0.9 .
1 66 VAL 5 17 25 12 48.0 0.3 .
1 67 GLN 7 17 31 12 38.7 -0.3 .
1 68 PHE 7 22 53 19 35.8 -0.5 .
1 69 LEU 7 20 45 14 31.1 -0.8 .
1 70 GLU 5 13 19 9 47.4 0.3 .
1 71 LEU 7 14 25 9 36.0 -0.5 .
1 72 SER 4 16 22 11 50.0 0.4 .
1 73 THR 4 16 23 13 56.5 0.9 .
1 74 ASP 4 13 20 10 50.0 0.4 .
1 75 VAL 5 19 49 16 32.7 -0.7 .
1 76 TYR 6 20 40 19 47.5 0.3 .
1 77 ASP 4 15 20 12 60.0 1.1 >sigma
1 78 GLU 5 14 36 10 27.8 -1.0 >sigma
1 79 LEU 7 28 50 18 36.0 -0.5 .
1 80 LYS 7 17 21 11 52.4 0.6 .
1 81 ARG 7 13 24 10 41.7 -0.1 .
1 82 ARG 7 13 20 9 45.0 0.1 .
1 83 GLU 5 13 19 10 52.6 0.6 .
1 84 GLN 7 13 18 8 44.4 0.1 .
1 85 VAL 5 17 28 14 50.0 0.4 .
1 86 ALA 3 13 14 10 71.4 1.8 >sigma
1 87 ARG 7 8 15 6 40.0 -0.2 .
1 88 ARG 7 14 26 11 42.3 -0.1 .
1 89 GLY 3 6 11 6 54.5 0.7 .
1 90 PRO 5 3 8 3 37.5 -0.4 .
1 91 ASN 6 4 6 3 50.0 0.4 .
1 92 ALA 3 12 17 9 52.9 0.6 .
1 93 PRO 5 5 17 4 23.5 -1.3 >sigma
1 94 PRO 5 7 14 6 42.9 -0.0 .
1 95 GLU 5 13 21 12 57.1 0.9 .
1 96 THR 4 11 15 8 53.3 0.7 .
1 97 ALA 3 10 14 8 57.1 0.9 .
1 98 PRO 5 5 26 4 15.4 -1.8 >sigma
1 99 PRO 5 7 20 6 30.0 -0.9 .
1 100 ASP 4 5 7 5 71.4 1.8 >sigma
1 101 PHE 7 17 26 12 46.2 0.2 .
1 102 LEU 7 13 35 8 22.9 -1.3 >sigma
1 103 LEU 7 10 21 6 28.6 -0.9 .
1 104 PRO 5 5 20 3 15.0 -1.8 >sigma
1 105 GLN 7 15 26 11 42.3 -0.1 .
1 106 ASP 4 4 8 3 37.5 -0.4 .
1 107 ASN 6 8 12 7 58.3 1.0 .
1 108 PHE 7 28 38 19 50.0 0.4 .
1 109 HIS 6 9 20 5 25.0 -1.2 >sigma
1 110 PRO 5 8 13 5 38.5 -0.3 .
1 111 LYS 7 10 16 7 43.8 0.0 .
1 112 ARG 7 21 30 12 40.0 -0.2 .
1 113 ASN 6 19 31 13 41.9 -0.1 .
1 114 GLN 7 18 16 8 50.0 0.4 .
1 115 ALA 3 17 16 9 56.3 0.9 .
1 116 ARG 7 18 39 10 25.6 -1.1 >sigma
1 117 GLN 7 15 18 9 50.0 0.4 .
1 118 LYS 7 12 18 8 44.4 0.1 .
1 119 LEU 7 21 46 14 30.4 -0.8 .
1 120 SER 4 11 16 8 50.0 0.4 .
1 121 SER 4 11 12 7 58.3 1.0 .
1 122 LEU 7 17 29 10 34.5 -0.6 .
1 123 GLY 3 0 7 0 0.0 -2.8 >sigma
1 124 PRO 5 2 9 0 0.0 -2.8 >sigma
1 125 PRO 5 6 13 5 38.5 -0.3 .
1 126 ARG 7 13 17 9 52.9 0.6 .
1 127 PHE 7 26 52 18 34.6 -0.6 .
1 128 ARG 7 14 27 11 40.7 -0.2 .
1 129 ASP 4 11 15 7 46.7 0.2 .
1 130 LEU 7 14 36 12 33.3 -0.6 .
1 131 ALA 3 27 32 19 59.4 1.1 >sigma
1 132 THR 4 19 30 17 56.7 0.9 .
1 133 ASP 4 14 20 10 50.0 0.4 .
1 134 VAL 5 20 49 18 36.7 -0.4 .
1 135 PHE 7 24 56 23 41.1 -0.1 .
1 136 CYS 4 14 19 11 57.9 1.0 .
1 137 GLU 5 11 29 9 31.0 -0.8 .
1 138 LEU 7 29 68 27 39.7 -0.2 .
1 139 GLU 5 13 27 12 44.4 0.1 .
1 140 ARG 7 9 12 7 58.3 1.0 .
1 141 ARG 7 11 22 8 36.4 -0.4 .
1 142 TYR 6 14 42 11 26.2 -1.1 >sigma
1 143 PRO 5 9 14 8 57.1 0.9 .
1 144 ASN 6 11 17 9 52.9 0.6 .
1 145 PHE 7 32 72 24 33.3 -0.6 .
1 146 ALA 3 15 15 12 80.0 2.4 >sigma
1 147 ASN 6 10 12 9 75.0 2.1 >sigma
1 148 LEU 7 19 45 16 35.6 -0.5 .
1 149 GLU 5 6 10 6 60.0 1.1 >sigma
1 150 MET 6 13 26 10 38.5 -0.3 .
1 151 PRO 5 6 12 3 25.0 -1.2 >sigma
1 152 LEU 7 5 7 4 57.1 0.9 .
1 153 ASN 6 3 5 3 60.0 1.1 >sigma
1 154 ALA 3 3 5 3 60.0 1.1 >sigma
1 155 SER 4 2 3 2 66.7 1.5 >sigma
stop_
save_
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