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 |
|
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603300 |
2mxc   |
25402 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mxc
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 172
_NOE_completeness_stats.Total_atom_count 2808
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 984
_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 52.8
_NOE_completeness_stats.Constraint_unexpanded_count 4541
_NOE_completeness_stats.Constraint_count 5575
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3065
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 44
_NOE_completeness_stats.Constraint_intraresidue_count 1592
_NOE_completeness_stats.Constraint_surplus_count 560
_NOE_completeness_stats.Constraint_observed_count 3379
_NOE_completeness_stats.Constraint_expected_count 2724
_NOE_completeness_stats.Constraint_matched_count 1439
_NOE_completeness_stats.Constraint_unmatched_count 1940
_NOE_completeness_stats.Constraint_exp_nonobs_count 1285
_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 1242 884 628 71.0 1.0 >sigma
medium-range 827 560 266 47.5 -0.4 .
long-range 1310 1280 545 42.6 -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 73 59 5 15 21 9 4 4 1 0 . 0 80.8 80.8
shell 2.00 2.50 340 253 21 44 47 64 49 20 4 2 . 2 74.4 75.5
shell 2.50 3.00 482 299 4 42 59 65 53 37 21 10 . 8 62.0 68.3
shell 3.00 3.50 656 331 1 8 59 82 79 49 26 9 . 18 50.5 60.7
shell 3.50 4.00 1173 497 1 2 21 122 131 104 38 20 . 58 42.4 52.8
shell 4.00 4.50 1747 574 0 2 14 46 137 136 69 35 . 135 32.9 45.0
shell 4.50 5.00 2244 464 0 0 2 19 73 96 82 45 . 147 20.7 36.9
shell 5.00 5.50 2737 363 0 0 2 12 32 67 62 44 . 144 13.3 30.0
shell 5.50 6.00 3136 245 0 0 0 3 24 16 35 27 . 140 7.8 24.5
shell 6.00 6.50 3677 144 0 0 0 1 9 16 16 20 . 82 3.9 19.9
shell 6.50 7.00 3895 72 0 0 0 0 4 4 7 8 . 49 1.8 16.4
shell 7.00 7.50 4236 33 0 0 0 0 0 0 1 5 . 27 0.8 13.7
shell 7.50 8.00 4750 25 0 0 0 0 0 0 1 5 . 19 0.5 11.5
shell 8.00 8.50 5148 10 0 0 0 0 0 0 0 2 . 8 0.2 9.8
shell 8.50 9.00 5473 5 0 0 0 0 0 0 0 0 . 5 0.1 8.5
sums . . 39767 3374 32 113 225 423 595 549 363 232 . 842 . .
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 3 0 0.0 -2.7 >sigma
1 2 ALA 3 0 6 0 0.0 -2.7 >sigma
1 3 HIS 6 0 6 0 0.0 -2.7 >sigma
1 4 HIS 6 0 6 0 0.0 -2.7 >sigma
1 5 HIS 6 0 7 0 0.0 -2.7 >sigma
1 6 HIS 6 0 8 0 0.0 -2.7 >sigma
1 7 HIS 6 0 8 0 0.0 -2.7 >sigma
1 8 HIS 6 0 7 0 0.0 -2.7 >sigma
1 9 VAL 5 5 7 3 42.9 -0.6 .
1 10 GLY 3 8 7 5 71.4 0.8 .
1 11 THR 4 8 6 5 83.3 1.4 >sigma
1 12 ALA 3 7 5 5 100.0 2.2 >sigma
1 13 GLU 5 9 9 6 66.7 0.6 .
1 14 THR 4 13 12 9 75.0 1.0 .
1 15 VAL 5 12 11 8 72.7 0.9 .
1 16 ALA 3 7 8 5 62.5 0.4 .
1 17 ASP 4 10 7 5 71.4 0.8 .
1 18 THR 4 10 9 8 88.9 1.7 >sigma
1 19 ARG 7 14 10 8 80.0 1.2 >sigma
1 20 ARG 7 13 9 6 66.7 0.6 .
1 21 LEU 7 18 13 9 69.2 0.7 .
1 22 ILE 6 19 18 11 61.1 0.3 .
1 23 THR 4 16 12 8 66.7 0.6 .
1 24 LYS 7 13 13 7 53.8 -0.0 .
1 25 PRO 5 8 9 6 66.7 0.6 .
1 26 GLN 7 7 7 5 71.4 0.8 .
1 27 ASN 6 12 7 6 85.7 1.5 >sigma
1 28 LEU 7 13 8 6 75.0 1.0 .
1 29 ASN 6 12 9 8 88.9 1.7 >sigma
1 30 ASP 4 9 9 8 88.9 1.7 >sigma
1 31 ALA 3 11 13 7 53.8 -0.0 .
1 32 TYR 6 20 29 11 37.9 -0.8 .
1 33 GLY 3 21 12 9 75.0 1.0 .
1 34 PRO 5 21 11 6 54.5 -0.0 .
1 35 PRO 5 16 12 7 58.3 0.2 .
1 36 SER 4 20 10 6 60.0 0.3 .
1 37 ASN 6 41 38 18 47.4 -0.4 .
1 38 PHE 7 54 30 20 66.7 0.6 .
1 39 LEU 7 101 50 38 76.0 1.0 >sigma
1 40 GLU 5 39 22 17 77.3 1.1 >sigma
1 41 ILE 6 98 64 39 60.9 0.3 .
1 42 ASP 4 50 20 16 80.0 1.2 >sigma
1 43 VAL 5 92 61 36 59.0 0.2 .
1 44 SER 4 44 24 17 70.8 0.8 .
1 45 ASN 6 38 22 16 72.7 0.9 .
1 46 PRO 5 28 25 14 56.0 0.1 .
1 47 GLN 7 41 31 13 41.9 -0.6 .
1 48 THR 4 32 24 14 58.3 0.2 .
1 49 VAL 5 57 33 24 72.7 0.9 .
1 50 GLY 3 28 25 15 60.0 0.3 .
1 51 VAL 5 41 17 11 64.7 0.5 .
1 52 GLY 3 26 13 6 46.2 -0.4 .
1 53 ARG 7 19 10 3 30.0 -1.2 >sigma
1 54 GLY 3 26 7 5 71.4 0.8 .
1 55 ARG 7 46 47 19 40.4 -0.7 .
1 56 PHE 7 46 34 18 52.9 -0.1 .
1 57 THR 4 27 28 14 50.0 -0.2 .
1 58 THR 4 28 38 18 47.4 -0.4 .
1 59 TYR 6 44 52 20 38.5 -0.8 .
1 60 GLU 5 61 36 22 61.1 0.3 .
1 61 ILE 6 81 62 32 51.6 -0.2 .
1 62 ARG 7 59 31 23 74.2 1.0 .
1 63 VAL 5 73 55 34 61.8 0.3 .
1 64 LYS 7 59 36 27 75.0 1.0 .
1 65 THR 4 75 51 38 74.5 1.0 .
1 66 ASN 6 42 42 15 35.7 -0.9 .
1 67 LEU 7 123 77 52 67.5 0.6 .
1 68 PRO 5 39 28 15 53.6 -0.1 .
1 69 ILE 6 93 69 39 56.5 0.1 .
1 70 PHE 7 85 84 38 45.2 -0.5 .
1 71 LYS 7 39 30 16 53.3 -0.1 .
1 72 LEU 7 64 54 26 48.1 -0.3 .
1 73 LYS 7 45 47 20 42.6 -0.6 .
1 74 GLU 5 48 33 21 63.6 0.4 .
1 75 SER 4 34 18 12 66.7 0.6 .
1 76 THR 4 43 29 22 75.9 1.0 >sigma
1 77 VAL 5 40 30 21 70.0 0.7 .
1 78 ARG 7 27 31 11 35.5 -0.9 .
1 79 ARG 7 21 43 8 18.6 -1.8 >sigma
1 80 ARG 7 4 40 3 7.5 -2.3 >sigma
1 81 TYR 6 30 51 14 27.5 -1.3 >sigma
1 82 SER 4 13 19 5 26.3 -1.4 >sigma
1 83 ASP 4 14 37 6 16.2 -1.9 >sigma
1 84 PHE 7 49 78 16 20.5 -1.7 >sigma
1 85 GLU 5 51 33 23 69.7 0.7 .
1 86 TRP 10 52 39 17 43.6 -0.5 .
1 87 LEU 7 87 68 23 33.8 -1.0 >sigma
1 88 ARG 7 60 73 31 42.5 -0.6 .
1 89 SER 4 36 17 12 70.6 0.8 .
1 90 GLU 5 29 29 10 34.5 -1.0 .
1 91 LEU 7 90 73 40 54.8 0.0 .
1 92 GLU 5 45 28 18 64.3 0.5 .
1 93 ARG 7 24 18 12 66.7 0.6 .
1 94 GLU 5 19 12 7 58.3 0.2 .
1 95 SER 4 37 21 11 52.4 -0.1 .
1 96 LYS 7 23 21 11 52.4 -0.1 .
1 97 VAL 5 91 73 49 67.1 0.6 .
1 98 VAL 5 46 27 16 59.3 0.2 .
1 99 VAL 5 86 62 49 79.0 1.2 >sigma
1 100 PRO 5 35 38 20 52.6 -0.1 .
1 101 PRO 5 13 14 6 42.9 -0.6 .
1 102 LEU 7 79 57 38 66.7 0.6 .
1 103 PRO 5 38 39 22 56.4 0.1 .
1 104 GLY 3 14 12 5 41.7 -0.6 .
1 105 LYS 7 5 9 3 33.3 -1.1 >sigma
1 106 ALA 3 21 18 9 50.0 -0.2 .
1 107 PHE 7 46 70 18 25.7 -1.4 >sigma
1 108 LEU 7 34 46 19 41.3 -0.7 .
1 109 ARG 7 22 17 9 52.9 -0.1 .
1 110 GLN 7 34 25 12 48.0 -0.3 .
1 111 LEU 7 36 40 15 37.5 -0.8 .
1 112 PRO 5 10 10 8 80.0 1.2 >sigma
1 113 PHE 7 16 10 6 60.0 0.3 .
1 114 ARG 7 17 10 8 80.0 1.2 >sigma
1 115 GLY 3 20 16 9 56.3 0.1 .
1 116 ASP 4 13 11 5 45.5 -0.5 .
1 117 ASP 4 24 23 13 56.5 0.1 .
1 118 GLY 3 22 20 11 55.0 0.0 .
1 119 ILE 6 56 44 28 63.6 0.4 .
1 120 PHE 7 33 43 20 46.5 -0.4 .
1 121 ASP 4 24 16 7 43.8 -0.5 .
1 122 ASP 4 23 11 9 81.8 1.3 >sigma
1 123 ASN 6 37 19 15 78.9 1.2 >sigma
1 124 PHE 7 62 59 22 37.3 -0.9 .
1 125 ILE 6 84 49 32 65.3 0.5 .
1 126 GLU 5 55 35 25 71.4 0.8 .
1 127 GLU 5 52 37 23 62.2 0.4 .
1 128 ARG 7 45 60 18 30.0 -1.2 >sigma
1 129 LYS 7 77 67 34 50.7 -0.2 .
1 130 GLN 7 67 44 33 75.0 1.0 .
1 131 GLY 3 45 23 21 91.3 1.8 >sigma
1 132 LEU 7 91 74 40 54.1 -0.0 .
1 133 GLU 5 74 46 33 71.7 0.8 .
1 134 GLN 7 62 29 19 65.5 0.5 .
1 135 PHE 7 76 83 31 37.3 -0.9 .
1 136 ILE 6 83 80 36 45.0 -0.5 .
1 137 ASN 6 51 36 26 72.2 0.9 .
1 138 LYS 7 62 43 23 53.5 -0.1 .
1 139 VAL 5 96 74 48 64.9 0.5 .
1 140 ALA 3 57 41 26 63.4 0.4 .
1 141 GLY 3 38 19 17 89.5 1.7 >sigma
1 142 HIS 6 46 47 18 38.3 -0.8 .
1 143 PRO 5 30 23 13 56.5 0.1 .
1 144 LEU 7 67 65 35 53.8 -0.0 .
1 145 ALA 3 74 44 29 65.9 0.5 .
1 146 GLN 7 79 57 33 57.9 0.2 .
1 147 ASN 6 86 48 24 50.0 -0.2 .
1 148 GLU 5 41 40 24 60.0 0.3 .
1 149 ARG 7 65 53 25 47.2 -0.4 .
1 150 CYS 4 30 33 16 48.5 -0.3 .
1 151 LEU 7 117 87 40 46.0 -0.4 .
1 152 HIS 6 44 30 15 50.0 -0.2 .
1 153 MET 6 83 49 32 65.3 0.5 .
1 154 PHE 7 67 74 26 35.1 -1.0 .
1 155 LEU 7 55 59 26 44.1 -0.5 .
1 156 GLN 7 28 36 12 33.3 -1.1 >sigma
1 157 ASP 4 15 13 7 53.8 -0.0 .
1 158 GLU 5 29 22 16 72.7 0.9 .
1 159 ILE 6 42 31 15 48.4 -0.3 .
1 160 ILE 6 76 60 27 45.0 -0.5 .
1 161 ASP 4 32 19 10 52.6 -0.1 .
1 162 LYS 7 39 31 17 54.8 0.0 .
1 163 SER 4 20 10 6 60.0 0.3 .
1 164 TYR 6 58 39 22 56.4 0.1 .
1 165 THR 4 29 15 11 73.3 0.9 .
1 166 PRO 5 28 6 6 100.0 2.2 >sigma
1 167 SER 4 25 18 13 72.2 0.9 .
1 168 LYS 7 38 33 16 48.5 -0.3 .
1 169 ILE 6 81 70 36 51.4 -0.2 .
1 170 ARG 7 34 41 11 26.8 -1.4 >sigma
1 171 HIS 6 11 11 4 36.4 -0.9 .
1 172 ALA 3 5 4 2 50.0 -0.2 .
stop_
save_
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