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 |
|
|
590369 |
2mph   |
19551 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mph
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 224
_NOE_completeness_stats.Total_atom_count 3600
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1263
_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 69.6
_NOE_completeness_stats.Constraint_unexpanded_count 5473
_NOE_completeness_stats.Constraint_count 5473
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3395
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 141
_NOE_completeness_stats.Constraint_intraresidue_count 517
_NOE_completeness_stats.Constraint_surplus_count 167
_NOE_completeness_stats.Constraint_observed_count 4648
_NOE_completeness_stats.Constraint_expected_count 3264
_NOE_completeness_stats.Constraint_matched_count 2272
_NOE_completeness_stats.Constraint_unmatched_count 2376
_NOE_completeness_stats.Constraint_exp_nonobs_count 992
_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 1519 988 798 80.8 0.9 .
medium-range 979 624 441 70.7 -0.1 .
long-range 2150 1652 1033 62.5 -0.9 .
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 54 49 0 0 1 8 2 0 4 4 . 30 90.7 90.7
shell 2.00 2.50 397 354 0 0 66 61 19 1 31 21 . 155 89.2 89.4
shell 2.50 3.00 570 463 0 0 27 76 25 2 72 29 . 232 81.2 84.8
shell 3.00 3.50 815 560 0 0 1 53 24 3 133 68 . 278 68.7 77.7
shell 3.50 4.00 1428 846 0 0 0 38 21 1 223 80 . 483 59.2 69.6
shell 4.00 4.50 2109 874 0 0 0 0 3 0 281 89 . 501 41.4 58.6
shell 4.50 5.00 2914 795 0 0 0 0 0 0 204 72 . 519 27.3 47.6
shell 5.00 5.50 3473 436 0 0 0 0 0 0 16 51 . 369 12.6 37.2
shell 5.50 6.00 4091 213 0 0 0 0 0 0 0 5 . 208 5.2 29.0
shell 6.00 6.50 4532 51 0 0 0 0 0 0 0 1 . 50 1.1 22.8
shell 6.50 7.00 5068 7 0 0 0 0 0 0 0 0 . 7 0.1 18.3
shell 7.00 7.50 5517 0 0 0 0 0 0 0 0 0 . 0 0.0 15.0
shell 7.50 8.00 5899 0 0 0 0 0 0 0 0 0 . 0 0.0 12.6
shell 8.00 8.50 6447 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7
shell 8.50 9.00 6902 0 0 0 0 0 0 0 0 0 . 0 0.0 9.3
sums . . 50216 4648 0 0 95 236 94 7 964 420 . 2,832 . .
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 -4.0 >sigma
1 2 ALA 3 2 6 2 33.3 -2.1 >sigma
1 3 ALA 3 6 5 5 100.0 1.7 >sigma
1 4 ALA 3 9 16 6 37.5 -1.8 >sigma
1 5 VAL 5 41 36 19 52.8 -1.0 .
1 6 PRO 5 44 35 18 51.4 -1.1 >sigma
1 7 GLN 7 17 52 8 15.4 -3.1 >sigma
1 8 ARG 7 39 33 16 48.5 -1.2 >sigma
1 9 ALA 3 24 29 10 34.5 -2.0 >sigma
1 10 TRP 10 102 51 38 74.5 0.2 .
1 11 THR 4 36 28 18 64.3 -0.3 .
1 12 VAL 5 46 34 23 67.6 -0.2 .
1 13 GLU 5 24 19 14 73.7 0.2 .
1 14 GLN 7 60 35 25 71.4 0.1 .
1 15 LEU 7 123 77 61 79.2 0.5 .
1 16 ARG 7 39 38 26 68.4 -0.1 .
1 17 SER 4 39 17 16 94.1 1.3 >sigma
1 18 GLU 5 12 6 5 83.3 0.7 .
1 19 GLN 7 19 10 8 80.0 0.5 .
1 20 LEU 7 90 44 35 79.5 0.5 .
1 21 PRO 5 24 18 12 66.7 -0.2 .
1 22 LYS 7 47 46 26 56.5 -0.8 .
1 23 LYS 7 44 30 24 80.0 0.5 .
1 24 ASP 4 33 23 15 65.2 -0.3 .
1 25 ILE 6 105 72 51 70.8 0.0 .
1 26 ILE 6 95 80 57 71.3 0.0 .
1 27 LYS 7 47 35 26 74.3 0.2 .
1 28 PHE 7 53 56 25 44.6 -1.4 >sigma
1 29 LEU 7 95 69 51 73.9 0.2 .
1 30 GLN 7 69 38 33 86.8 0.9 .
1 31 GLU 5 32 17 14 82.4 0.7 .
1 32 HIS 6 58 36 23 63.9 -0.4 .
1 33 GLY 3 56 27 23 85.2 0.8 .
1 34 SER 4 44 31 20 64.5 -0.3 .
1 35 ASP 4 37 18 15 83.3 0.7 .
1 36 SER 4 24 12 10 83.3 0.7 .
1 37 PHE 7 84 66 44 66.7 -0.2 .
1 38 LEU 7 129 79 68 86.1 0.9 .
1 39 ALA 3 39 25 20 80.0 0.5 .
1 40 GLU 5 24 16 14 87.5 1.0 .
1 41 HIS 6 48 27 25 92.6 1.2 >sigma
1 42 LYS 7 25 16 10 62.5 -0.4 .
1 43 LEU 7 109 70 54 77.1 0.4 .
1 44 LEU 7 70 52 38 73.1 0.1 .
1 45 GLY 3 25 8 8 100.0 1.7 >sigma
1 46 ASN 6 22 19 11 57.9 -0.7 .
1 47 ILE 6 75 60 44 73.3 0.2 .
1 48 LYS 7 33 18 17 94.4 1.3 >sigma
1 49 ASN 6 32 24 15 62.5 -0.4 .
1 50 VAL 5 63 48 34 70.8 0.0 .
1 51 ALA 3 41 33 27 81.8 0.6 .
1 52 LYS 7 34 16 13 81.3 0.6 .
1 53 THR 4 27 18 10 55.6 -0.8 .
1 54 ALA 3 34 26 21 80.8 0.6 .
1 55 ASN 6 20 17 8 47.1 -1.3 >sigma
1 56 LYS 7 32 48 16 33.3 -2.1 >sigma
1 57 ASP 4 29 19 15 78.9 0.5 .
1 58 HIS 6 54 30 22 73.3 0.2 .
1 59 LEU 7 86 71 45 63.4 -0.4 .
1 60 VAL 5 83 63 43 68.3 -0.1 .
1 61 THR 4 45 22 22 100.0 1.7 >sigma
1 62 ALA 3 51 32 27 84.4 0.8 .
1 63 TYR 6 77 59 47 79.7 0.5 .
1 64 ASN 6 49 26 21 80.8 0.6 .
1 65 HIS 6 45 29 20 69.0 -0.1 .
1 66 LEU 7 114 75 50 66.7 -0.2 .
1 67 PHE 7 53 48 27 56.3 -0.8 .
1 68 GLU 5 30 18 17 94.4 1.3 >sigma
1 69 THR 4 35 25 20 80.0 0.5 .
1 70 LYS 7 47 35 17 48.6 -1.2 >sigma
1 71 ARG 7 50 32 20 62.5 -0.4 .
1 72 PHE 7 91 57 44 77.2 0.4 .
1 73 LYS 7 49 33 24 72.7 0.1 .
1 74 GLY 3 11 10 5 50.0 -1.1 >sigma
1 75 THR 4 15 7 6 85.7 0.9 .
1 76 GLU 5 14 8 6 75.0 0.3 .
1 77 SER 4 5 9 5 55.6 -0.8 .
1 78 ILE 6 9 11 7 63.6 -0.4 .
1 79 SER 4 9 10 6 60.0 -0.6 .
1 80 LYS 7 7 9 6 66.7 -0.2 .
1 81 VAL 5 16 10 8 80.0 0.5 .
1 82 SER 4 11 9 6 66.7 -0.2 .
1 83 GLU 5 9 9 6 66.7 -0.2 .
1 84 GLN 7 12 10 8 80.0 0.5 .
1 85 VAL 5 13 10 9 90.0 1.1 >sigma
1 86 LYS 7 7 10 6 60.0 -0.6 .
1 87 ASN 6 5 8 3 37.5 -1.8 >sigma
1 88 VAL 5 13 8 7 87.5 1.0 .
1 89 LYS 7 14 9 9 100.0 1.7 >sigma
1 90 LEU 7 16 9 8 88.9 1.0 >sigma
1 91 ASN 6 14 9 8 88.9 1.0 >sigma
1 92 GLU 5 11 9 9 100.0 1.7 >sigma
1 93 ASP 4 11 9 8 88.9 1.0 >sigma
1 94 LYS 7 12 10 7 70.0 -0.0 .
1 95 PRO 5 13 9 7 77.8 0.4 .
1 96 LYS 7 10 8 6 75.0 0.3 .
1 97 GLU 5 13 10 6 60.0 -0.6 .
1 98 THR 4 10 9 6 66.7 -0.2 .
1 99 LYS 7 11 9 6 66.7 -0.2 .
1 100 SER 4 11 8 6 75.0 0.3 .
1 101 GLU 5 11 5 5 100.0 1.7 >sigma
1 102 GLU 5 15 6 6 100.0 1.7 >sigma
1 103 THR 4 12 8 8 100.0 1.7 >sigma
1 104 LEU 7 16 9 8 88.9 1.0 >sigma
1 105 ASP 4 15 8 7 87.5 1.0 .
1 106 GLU 5 11 8 8 100.0 1.7 >sigma
1 107 GLY 3 17 8 8 100.0 1.7 >sigma
1 108 PRO 5 20 10 9 90.0 1.1 >sigma
1 109 PRO 5 31 22 16 72.7 0.1 .
1 110 LYS 7 43 34 14 41.2 -1.6 >sigma
1 111 TYR 6 72 58 37 63.8 -0.4 .
1 112 THR 4 38 15 15 100.0 1.7 >sigma
1 113 LYS 7 60 55 33 60.0 -0.6 .
1 114 SER 4 41 17 14 82.4 0.7 .
1 115 VAL 5 40 24 16 66.7 -0.2 .
1 116 LEU 7 55 38 23 60.5 -0.6 .
1 117 LYS 7 33 33 15 45.5 -1.4 >sigma
1 118 LYS 7 21 21 10 47.6 -1.3 >sigma
1 119 GLY 3 26 20 12 60.0 -0.6 .
1 120 ASP 4 27 24 13 54.2 -0.9 .
1 121 LYS 7 30 26 15 57.7 -0.7 .
1 122 THR 4 30 15 13 86.7 0.9 .
1 123 ASN 6 41 26 17 65.4 -0.3 .
1 124 PHE 7 38 24 14 58.3 -0.7 .
1 125 PRO 5 44 50 34 68.0 -0.1 .
1 126 LYS 7 15 15 9 60.0 -0.6 .
1 127 LYS 7 32 19 11 57.9 -0.7 .
1 128 GLY 3 28 18 16 88.9 1.0 >sigma
1 129 ASP 4 28 20 15 75.0 0.3 .
1 130 VAL 5 65 32 26 81.3 0.6 .
1 131 VAL 5 95 56 50 89.3 1.1 >sigma
1 132 HIS 6 75 41 35 85.4 0.8 .
1 133 CYS 4 60 32 22 68.8 -0.1 .
1 134 TRP 10 103 60 44 73.3 0.2 .
1 135 TYR 6 77 51 35 68.6 -0.1 .
1 136 THR 4 53 26 19 73.1 0.1 .
1 137 GLY 3 30 20 15 75.0 0.3 .
1 138 THR 4 55 38 25 65.8 -0.3 .
1 139 LEU 7 71 59 37 62.7 -0.4 .
1 140 GLN 7 30 21 15 71.4 0.1 .
1 141 ASP 4 20 12 10 83.3 0.7 .
1 142 GLY 3 23 15 14 93.3 1.3 >sigma
1 143 THR 4 18 20 11 55.0 -0.9 .
1 144 VAL 5 32 32 18 56.3 -0.8 .
1 145 PHE 7 65 53 40 75.5 0.3 .
1 146 ASP 4 27 17 15 88.2 1.0 .
1 147 THR 4 37 21 20 95.2 1.4 >sigma
1 148 ASN 6 48 35 23 65.7 -0.3 .
1 149 ILE 6 66 40 25 62.5 -0.4 .
1 150 GLN 7 17 12 3 25.0 -2.6 >sigma
1 151 THR 4 8 10 3 30.0 -2.3 >sigma
1 152 SER 4 5 15 3 20.0 -2.8 >sigma
1 153 ALA 3 7 14 2 14.3 -3.2 >sigma
1 154 LYS 7 3 11 2 18.2 -2.9 >sigma
1 155 LYS 7 10 14 4 28.6 -2.4 >sigma
1 156 LYS 7 10 18 6 33.3 -2.1 >sigma
1 157 LYS 7 13 12 4 33.3 -2.1 >sigma
1 158 ASN 6 13 14 6 42.9 -1.5 >sigma
1 159 ALA 3 19 15 7 46.7 -1.3 >sigma
1 160 LYS 7 17 12 8 66.7 -0.2 .
1 161 PRO 5 74 36 31 86.1 0.9 .
1 162 LEU 7 60 38 28 73.7 0.2 .
1 163 SER 4 48 18 14 77.8 0.4 .
1 164 PHE 7 88 54 42 77.8 0.4 .
1 165 LYS 7 63 42 33 78.6 0.5 .
1 166 VAL 5 91 55 47 85.5 0.8 .
1 167 GLY 3 35 19 13 68.4 -0.1 .
1 168 VAL 5 55 32 28 87.5 1.0 .
1 169 GLY 3 21 8 7 87.5 1.0 .
1 170 LYS 7 50 39 30 76.9 0.4 .
1 171 VAL 5 94 44 39 88.6 1.0 >sigma
1 172 ILE 6 83 47 42 89.4 1.1 >sigma
1 173 ARG 7 48 18 14 77.8 0.4 .
1 174 GLY 3 50 34 30 88.2 1.0 .
1 175 TRP 10 116 81 56 69.1 -0.1 .
1 176 ASP 4 46 24 19 79.2 0.5 .
1 177 GLU 5 42 24 21 87.5 1.0 .
1 178 ALA 3 48 31 26 83.9 0.8 .
1 179 LEU 7 85 57 39 68.4 -0.1 .
1 180 LEU 7 53 27 20 74.1 0.2 .
1 181 THR 4 23 16 10 62.5 -0.4 .
1 182 MET 6 59 53 35 66.0 -0.2 .
1 183 SER 4 44 28 19 67.9 -0.1 .
1 184 LYS 7 56 47 32 68.1 -0.1 .
1 185 GLY 3 20 13 9 69.2 -0.1 .
1 186 GLU 5 44 42 27 64.3 -0.3 .
1 187 LYS 7 71 73 31 42.5 -1.6 >sigma
1 188 ALA 3 62 33 29 87.9 1.0 .
1 189 ARG 7 69 40 29 72.5 0.1 .
1 190 LEU 7 92 72 40 55.6 -0.8 .
1 191 GLU 5 63 32 27 84.4 0.8 .
1 192 ILE 6 72 68 41 60.3 -0.6 .
1 193 GLU 5 34 32 19 59.4 -0.6 .
1 194 PRO 5 49 36 23 63.9 -0.4 .
1 195 GLU 5 38 23 15 65.2 -0.3 .
1 196 TRP 10 94 57 35 61.4 -0.5 .
1 197 ALA 3 41 27 21 77.8 0.4 .
1 198 TYR 6 52 38 30 78.9 0.5 .
1 199 GLY 3 26 16 13 81.3 0.6 .
1 200 LYS 7 16 18 9 50.0 -1.1 >sigma
1 201 LYS 7 17 13 10 76.9 0.4 .
1 202 GLY 3 33 20 16 80.0 0.5 .
1 203 GLN 7 52 36 30 83.3 0.7 .
1 204 PRO 5 19 12 10 83.3 0.7 .
1 205 ASP 4 17 15 12 80.0 0.5 .
1 206 ALA 3 30 22 19 86.4 0.9 .
1 207 LYS 7 21 11 9 81.8 0.6 .
1 208 ILE 6 87 63 50 79.4 0.5 .
1 209 PRO 5 19 16 12 75.0 0.3 .
1 210 PRO 5 22 17 13 76.5 0.3 .
1 211 ASN 6 33 28 18 64.3 -0.3 .
1 212 ALA 3 36 18 14 77.8 0.4 .
1 213 LYS 7 40 32 19 59.4 -0.6 .
1 214 LEU 7 71 48 33 68.8 -0.1 .
1 215 THR 4 39 27 22 81.5 0.6 .
1 216 PHE 7 73 64 33 51.6 -1.1 >sigma
1 217 GLU 5 51 38 22 57.9 -0.7 .
1 218 VAL 5 78 55 42 76.4 0.3 .
1 219 GLU 5 50 35 23 65.7 -0.3 .
1 220 LEU 7 82 67 43 64.2 -0.4 .
1 221 VAL 5 63 42 34 81.0 0.6 .
1 222 ASP 4 41 29 25 86.2 0.9 .
1 223 ILE 6 71 63 50 79.4 0.5 .
1 224 ASP 4 23 12 8 66.7 -0.2 .
stop_
save_
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