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 |
|
|
580259 |
2mpf   |
19977 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mpf
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2252
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 786
_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 43.6
_NOE_completeness_stats.Constraint_unexpanded_count 1696
_NOE_completeness_stats.Constraint_count 1696
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1658
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 36
_NOE_completeness_stats.Constraint_intraresidue_count 414
_NOE_completeness_stats.Constraint_surplus_count 18
_NOE_completeness_stats.Constraint_observed_count 1228
_NOE_completeness_stats.Constraint_expected_count 1644
_NOE_completeness_stats.Constraint_matched_count 717
_NOE_completeness_stats.Constraint_unmatched_count 511
_NOE_completeness_stats.Constraint_exp_nonobs_count 927
_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 503 627 304 48.5 0.7 .
medium-range 259 299 138 46.2 0.3 .
long-range 466 718 275 38.3 -1.0 .
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 1 1 0 0 0 0 1 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 198 117 1 14 47 27 17 7 2 2 . 0 59.1 59.3
shell 2.50 3.00 289 159 0 7 37 42 37 25 7 4 . 0 55.0 56.8
shell 3.00 3.50 440 202 0 0 26 44 65 44 15 8 . 0 45.9 51.6
shell 3.50 4.00 716 238 0 1 6 40 88 57 33 13 . 0 33.2 43.6
shell 4.00 4.50 1159 243 0 0 1 4 73 93 49 23 . 0 21.0 34.2
shell 4.50 5.00 1637 170 0 0 1 1 5 59 71 33 . 0 10.4 25.5
shell 5.00 5.50 1938 81 0 0 0 0 2 3 43 33 . 0 4.2 19.0
shell 5.50 6.00 2347 16 0 0 0 0 0 1 0 15 . 0 0.7 14.1
shell 6.00 6.50 2600 1 0 0 0 0 0 0 0 1 . 0 0.0 10.8
shell 6.50 7.00 2905 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 7.00 7.50 3119 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 7.50 8.00 3423 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.00 8.50 3706 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.50 9.00 3935 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 28413 1228 1 22 118 158 288 289 220 132 . 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 20 ASN 6 0 4 0 0.0 -2.4 >sigma
1 21 CYS 4 0 11 0 0.0 -2.4 >sigma
1 22 ARG 7 7 20 3 15.0 -1.6 >sigma
1 23 LYS 7 9 12 6 50.0 0.4 .
1 24 LEU 7 24 26 10 38.5 -0.2 .
1 25 VAL 5 29 34 18 52.9 0.6 .
1 26 ALA 3 18 21 10 47.6 0.3 .
1 27 SER 4 14 11 6 54.5 0.7 .
1 28 MET 6 37 38 23 60.5 1.0 >sigma
1 29 PRO 5 16 13 11 84.6 2.4 >sigma
1 30 LEU 7 19 34 14 41.2 -0.1 .
1 31 PHE 7 28 60 17 28.3 -0.8 .
1 32 ALA 3 17 14 11 78.6 2.0 >sigma
1 33 ASN 6 15 12 9 75.0 1.8 >sigma
1 34 ALA 3 21 21 13 61.9 1.1 >sigma
1 35 ASP 4 16 22 9 40.9 -0.1 .
1 36 PRO 5 16 12 9 75.0 1.8 >sigma
1 37 ASN 6 20 20 14 70.0 1.6 >sigma
1 38 PHE 7 53 70 34 48.6 0.3 .
1 39 VAL 5 29 46 19 41.3 -0.1 .
1 40 THR 4 24 25 16 64.0 1.2 >sigma
1 41 ALA 3 21 17 10 58.8 0.9 .
1 42 MET 6 26 43 15 34.9 -0.4 .
1 43 LEU 7 17 46 11 23.9 -1.1 >sigma
1 44 THR 4 13 10 4 40.0 -0.2 .
1 45 LYS 7 11 20 5 25.0 -1.0 >sigma
1 46 LEU 7 28 38 17 44.7 0.1 .
1 47 LYS 7 14 12 7 58.3 0.9 .
1 48 PHE 7 21 21 13 61.9 1.1 >sigma
1 49 GLU 5 18 15 10 66.7 1.4 >sigma
1 50 VAL 5 28 34 19 55.9 0.8 .
1 51 PHE 7 25 36 10 27.8 -0.8 .
1 52 GLN 7 21 24 10 41.7 -0.1 .
1 53 PRO 5 19 23 14 60.9 1.0 >sigma
1 54 GLY 3 7 9 5 55.6 0.7 .
1 55 ASP 4 7 16 5 31.3 -0.7 .
1 56 TYR 6 15 21 6 28.6 -0.8 .
1 57 ILE 6 41 54 24 44.4 0.1 .
1 58 ILE 6 35 39 21 53.8 0.6 .
1 59 ARG 7 8 8 6 75.0 1.8 >sigma
1 60 GLU 5 14 18 11 61.1 1.1 >sigma
1 61 GLY 3 11 9 5 55.6 0.7 .
1 62 THR 4 15 15 8 53.3 0.6 .
1 63 ILE 6 17 26 10 38.5 -0.2 .
1 64 GLY 3 5 7 2 28.6 -0.8 .
1 65 LYS 7 7 17 5 29.4 -0.8 .
1 66 LYS 7 15 22 9 40.9 -0.1 .
1 67 MET 6 20 29 14 48.3 0.3 .
1 68 TYR 6 12 30 5 16.7 -1.5 >sigma
1 69 PHE 7 31 49 17 34.7 -0.5 .
1 70 ILE 6 56 60 30 50.0 0.4 .
1 71 GLN 7 20 24 10 41.7 -0.1 .
1 72 HIS 6 28 21 12 57.1 0.8 .
1 73 GLY 3 18 17 7 41.2 -0.1 .
1 74 VAL 5 32 36 19 52.8 0.6 .
1 75 VAL 5 49 60 31 51.7 0.5 .
1 76 SER 4 26 23 12 52.2 0.5 .
1 77 VAL 5 29 48 17 35.4 -0.4 .
1 78 LEU 7 19 31 13 41.9 -0.0 .
1 79 THR 4 26 21 14 66.7 1.4 >sigma
1 80 LYS 7 9 11 4 36.4 -0.4 .
1 81 GLY 3 5 7 0 0.0 -2.4 >sigma
1 82 ASN 6 20 20 10 50.0 0.4 .
1 83 LYS 7 16 17 8 47.1 0.2 .
1 84 GLU 5 17 17 8 47.1 0.2 .
1 85 MET 6 21 29 14 48.3 0.3 .
1 86 LYS 7 27 26 15 57.7 0.9 .
1 87 LEU 7 24 43 16 37.2 -0.3 .
1 88 SER 4 20 17 9 52.9 0.6 .
1 89 ASP 4 22 19 11 57.9 0.9 .
1 90 GLY 3 11 12 6 50.0 0.4 .
1 91 SER 4 21 23 14 60.9 1.0 >sigma
1 92 TYR 6 20 33 14 42.4 -0.0 .
1 93 PHE 7 38 47 23 48.9 0.4 .
1 94 GLY 3 9 11 6 54.5 0.7 .
1 95 GLU 5 3 11 3 27.3 -0.9 .
1 96 ILE 6 3 13 2 15.4 -1.6 >sigma
1 97 CYS 4 4 11 2 18.2 -1.4 >sigma
1 98 LEU 7 26 34 17 50.0 0.4 .
1 99 LEU 7 7 15 3 20.0 -1.3 >sigma
1 100 THR 4 12 14 7 50.0 0.4 .
1 101 ARG 7 1 8 1 12.5 -1.7 >sigma
1 102 GLY 3 5 12 3 25.0 -1.0 >sigma
1 103 ARG 7 7 17 3 17.6 -1.4 >sigma
1 104 ARG 7 7 11 4 36.4 -0.4 .
1 105 THR 4 0 10 0 0.0 -2.4 >sigma
1 106 ALA 3 2 11 1 9.1 -1.9 >sigma
1 107 SER 4 8 9 3 33.3 -0.5 .
1 108 VAL 5 32 46 17 37.0 -0.3 .
1 109 ARG 7 19 31 11 35.5 -0.4 .
1 110 ALA 3 22 31 19 61.3 1.1 >sigma
1 111 ASP 4 22 23 14 60.9 1.0 >sigma
1 112 THR 4 25 30 16 53.3 0.6 .
1 113 TYR 6 21 27 12 44.4 0.1 .
1 114 CYS 4 23 24 10 41.7 -0.1 .
1 115 ARG 7 23 35 11 31.4 -0.6 .
1 116 LEU 7 39 53 22 41.5 -0.1 .
1 117 TYR 6 32 31 17 54.8 0.7 .
1 118 SER 4 16 17 6 35.3 -0.4 .
1 119 LEU 7 15 38 8 21.1 -1.2 >sigma
1 120 SER 4 18 23 9 39.1 -0.2 .
1 121 VAL 5 32 29 20 69.0 1.5 >sigma
1 122 ASP 4 14 15 9 60.0 1.0 .
1 123 ASN 6 14 28 8 28.6 -0.8 .
1 124 PHE 7 46 58 32 55.2 0.7 .
1 125 ASN 6 25 26 14 53.8 0.6 .
1 126 GLU 5 21 19 13 68.4 1.5 >sigma
1 127 VAL 5 36 41 21 51.2 0.5 .
1 128 LEU 7 36 52 21 40.4 -0.1 .
1 129 GLU 5 5 13 4 30.8 -0.7 .
1 130 GLU 5 13 20 8 40.0 -0.2 .
1 131 TYR 6 19 41 10 24.4 -1.0 >sigma
1 132 PRO 5 12 12 7 58.3 0.9 .
1 133 MET 6 16 25 8 32.0 -0.6 .
1 134 MET 6 18 43 11 25.6 -1.0 .
1 135 ARG 7 17 31 12 38.7 -0.2 .
1 136 ARG 7 18 20 8 40.0 -0.2 .
1 137 ALA 3 25 17 10 58.8 0.9 .
1 138 PHE 7 34 45 21 46.7 0.2 .
1 139 GLU 5 12 19 7 36.8 -0.3 .
1 140 THR 4 21 19 13 68.4 1.5 >sigma
1 141 VAL 5 26 32 18 56.3 0.8 .
1 142 ALA 3 14 20 9 45.0 0.1 .
1 143 ILE 6 4 10 3 30.0 -0.7 .
1 144 ASP 4 3 12 2 16.7 -1.5 >sigma
1 145 ARG 7 8 19 5 26.3 -0.9 .
1 146 LEU 7 6 9 3 33.3 -0.5 .
1 147 ASP 4 9 11 6 54.5 0.7 .
1 148 ARG 7 3 6 2 33.3 -0.5 .
1 149 ILE 6 7 13 5 38.5 -0.2 .
1 150 GLY 3 6 7 4 57.1 0.8 .
1 151 LYS 7 3 11 2 18.2 -1.4 >sigma
1 152 LYS 7 0 9 0 0.0 -2.4 >sigma
1 153 ASN 6 0 8 0 0.0 -2.4 >sigma
1 154 SER 4 4 13 4 30.8 -0.7 .
1 155 ILE 6 7 13 7 53.8 0.6 .
1 156 LEU 7 4 8 4 50.0 0.4 .
1 157 LEU 7 5 13 5 38.5 -0.2 .
1 158 HIS 6 4 9 4 44.4 0.1 .
stop_
save_
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