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 |
|
|
596928 |
2mzb   |
25482 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mzb
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 196
_NOE_completeness_stats.Total_atom_count 3110
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1075
_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 43.8
_NOE_completeness_stats.Constraint_unexpanded_count 3197
_NOE_completeness_stats.Constraint_count 3197
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3142
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 21
_NOE_completeness_stats.Constraint_intraresidue_count 1004
_NOE_completeness_stats.Constraint_surplus_count 369
_NOE_completeness_stats.Constraint_observed_count 1803
_NOE_completeness_stats.Constraint_expected_count 2820
_NOE_completeness_stats.Constraint_matched_count 1236
_NOE_completeness_stats.Constraint_unmatched_count 567
_NOE_completeness_stats.Constraint_exp_nonobs_count 1584
_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 713 908 499 55.0 1.0 >sigma
medium-range 388 598 233 39.0 -0.5 .
long-range 702 1314 504 38.4 -0.5 .
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 45 31 1 4 10 11 3 2 0 0 . 0 68.9 68.9
shell 2.00 2.50 282 186 0 34 73 58 15 6 0 0 . 0 66.0 66.4
shell 2.50 3.00 515 311 0 4 95 131 55 15 8 3 . 0 60.4 62.7
shell 3.00 3.50 725 293 0 4 55 116 75 31 5 7 . 0 40.4 52.4
shell 3.50 4.00 1253 415 0 0 27 120 147 84 30 7 . 0 33.1 43.8
shell 4.00 4.50 1988 366 0 0 1 30 130 127 50 27 . 1 18.4 33.3
shell 4.50 5.00 2666 149 0 0 0 4 33 51 44 16 . 1 5.6 23.4
shell 5.00 5.50 3327 41 0 0 0 0 2 9 17 12 . 1 1.2 16.6
shell 5.50 6.00 3844 11 0 0 0 0 0 0 3 8 . 0 0.3 12.3
shell 6.00 6.50 4149 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6
shell 6.50 7.00 4828 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 7.00 7.50 5205 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 7.50 8.00 5742 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.00 8.50 6250 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 6448 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 47267 1803 1 46 261 470 460 325 157 80 . 3 . .
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 34 32 25 78.1 1.7 >sigma
1 2 ASP 4 25 31 17 54.8 0.6 .
1 3 ALA 3 31 40 25 62.5 1.0 .
1 4 LEU 7 57 56 38 67.9 1.2 >sigma
1 5 ILE 6 35 72 21 29.2 -0.6 .
1 6 MET 6 40 30 23 76.7 1.6 >sigma
1 7 ALA 3 23 32 19 59.4 0.8 .
1 8 GLY 3 10 19 7 36.8 -0.2 .
1 9 GLY 3 0 10 0 0.0 -1.9 >sigma
1 10 LYS 7 0 8 0 0.0 -1.9 >sigma
1 11 GLY 3 0 8 0 0.0 -1.9 >sigma
1 12 THR 4 0 7 0 0.0 -1.9 >sigma
1 13 ARG 7 0 9 0 0.0 -1.9 >sigma
1 14 MET 6 0 10 0 0.0 -1.9 >sigma
1 15 GLY 3 0 7 0 0.0 -1.9 >sigma
1 16 GLY 3 0 5 0 0.0 -1.9 >sigma
1 17 VAL 5 0 8 0 0.0 -1.9 >sigma
1 18 GLU 5 0 9 0 0.0 -1.9 >sigma
1 19 LYS 7 0 17 0 0.0 -1.9 >sigma
1 20 PRO 5 12 38 10 26.3 -0.7 .
1 21 LEU 7 38 45 25 55.6 0.7 .
1 22 ILE 6 12 31 5 16.1 -1.1 >sigma
1 23 LYS 7 12 13 7 53.8 0.6 .
1 24 LEU 7 17 40 15 37.5 -0.2 .
1 25 CYS 4 5 10 3 30.0 -0.5 .
1 26 GLY 3 1 9 1 11.1 -1.4 >sigma
1 27 ARG 7 17 22 12 54.5 0.6 .
1 28 CYS 4 25 31 19 61.3 0.9 .
1 29 LEU 7 28 42 20 47.6 0.3 .
1 30 ILE 6 37 72 27 37.5 -0.2 .
1 31 ASP 4 24 32 18 56.3 0.7 .
1 32 TYR 6 26 31 20 64.5 1.1 >sigma
1 33 VAL 5 26 48 18 37.5 -0.2 .
1 34 VAL 5 44 60 35 58.3 0.8 .
1 35 SER 4 19 16 13 81.3 1.8 >sigma
1 36 PRO 5 14 29 9 31.0 -0.5 .
1 37 LEU 7 27 66 16 24.2 -0.8 .
1 38 LEU 7 31 40 18 45.0 0.2 .
1 39 LYS 7 15 16 7 43.8 0.1 .
1 40 SER 4 24 23 16 69.6 1.3 >sigma
1 41 LYS 7 21 18 10 55.6 0.7 .
1 42 VAL 5 35 33 19 57.6 0.7 .
1 43 ASN 6 20 12 9 75.0 1.5 >sigma
1 44 ASN 6 31 33 19 57.6 0.7 .
1 45 ILE 6 37 70 28 40.0 -0.1 .
1 46 PHE 7 45 52 26 50.0 0.4 .
1 47 ILE 6 35 70 21 30.0 -0.5 .
1 48 ALA 3 32 33 23 69.7 1.3 >sigma
1 49 THR 4 25 36 20 55.6 0.7 .
1 50 SER 4 16 22 13 59.1 0.8 .
1 51 PRO 5 7 13 7 53.8 0.6 .
1 52 ASN 6 8 17 7 41.2 -0.0 .
1 53 THR 4 20 21 12 57.1 0.7 .
1 54 PRO 5 12 26 11 42.3 0.0 .
1 55 LYS 7 14 24 9 37.5 -0.2 .
1 56 THR 4 30 51 21 41.2 -0.0 .
1 57 LYS 7 39 58 31 53.4 0.6 .
1 58 GLU 5 20 27 14 51.9 0.5 .
1 59 TYR 6 39 43 27 62.8 1.0 .
1 60 ILE 6 47 73 31 42.5 0.1 .
1 61 ASN 6 29 25 17 68.0 1.2 >sigma
1 62 SER 4 21 16 12 75.0 1.5 >sigma
1 63 ALA 3 17 16 9 56.3 0.7 .
1 64 TYR 6 33 50 23 46.0 0.2 .
1 65 LYS 7 21 15 9 60.0 0.9 .
1 66 ASP 4 10 7 5 71.4 1.4 >sigma
1 67 TYR 6 20 30 13 43.3 0.1 .
1 68 LYS 7 6 11 3 27.3 -0.6 .
1 69 ASN 6 29 39 19 48.7 0.3 .
1 70 ILE 6 38 60 25 41.7 0.0 .
1 71 VAL 5 36 30 21 70.0 1.3 >sigma
1 72 VAL 5 32 39 20 51.3 0.5 .
1 73 ILE 6 43 43 28 65.1 1.1 >sigma
1 74 ASP 4 16 11 8 72.7 1.4 >sigma
1 75 THR 4 22 29 13 44.8 0.2 .
1 76 SER 4 10 23 6 26.1 -0.7 .
1 77 GLY 3 8 20 4 20.0 -1.0 .
1 78 LYS 7 12 17 6 35.3 -0.3 .
1 79 GLY 3 11 15 7 46.7 0.2 .
1 80 TYR 6 11 23 9 39.1 -0.1 .
1 81 ILE 6 19 27 15 55.6 0.7 .
1 82 GLU 5 15 23 11 47.8 0.3 .
1 83 ASP 4 23 32 14 43.8 0.1 .
1 84 LEU 7 35 48 23 47.9 0.3 .
1 85 ASN 6 24 23 14 60.9 0.9 .
1 86 GLU 5 18 24 12 50.0 0.4 .
1 87 CYS 4 28 30 19 63.3 1.0 >sigma
1 88 ILE 6 24 52 17 32.7 -0.4 .
1 89 GLY 3 6 13 6 46.2 0.2 .
1 90 TYR 6 5 13 4 30.8 -0.5 .
1 91 PHE 7 7 48 5 10.4 -1.4 >sigma
1 92 SER 4 4 12 3 25.0 -0.7 .
1 93 GLU 5 15 20 13 65.0 1.1 >sigma
1 94 PRO 5 20 27 17 63.0 1.0 .
1 95 PHE 7 41 63 29 46.0 0.2 .
1 96 LEU 7 38 62 24 38.7 -0.1 .
1 97 VAL 5 48 48 29 60.4 0.9 .
1 98 VAL 5 28 51 17 33.3 -0.4 .
1 99 SER 4 10 21 7 33.3 -0.4 .
1 100 SER 4 9 21 8 38.1 -0.1 .
1 101 ASP 4 16 17 9 52.9 0.5 .
1 102 LEU 7 13 42 6 14.3 -1.2 >sigma
1 103 ILE 6 3 25 2 8.0 -1.5 >sigma
1 104 ASN 6 0 7 0 0.0 -1.9 >sigma
1 105 LEU 7 1 6 0 0.0 -1.9 >sigma
1 106 LYS 7 2 31 1 3.2 -1.7 >sigma
1 107 SER 4 3 18 3 16.7 -1.1 >sigma
1 108 LYS 7 13 19 8 42.1 0.0 .
1 109 ILE 6 22 54 15 27.8 -0.6 .
1 110 ILE 6 29 63 18 28.6 -0.6 .
1 111 ASN 6 30 23 16 69.6 1.3 >sigma
1 112 SER 4 17 17 12 70.6 1.3 >sigma
1 113 ILE 6 25 62 16 25.8 -0.7 .
1 114 VAL 5 36 44 25 56.8 0.7 .
1 115 ASP 4 18 15 11 73.3 1.5 >sigma
1 116 TYR 6 26 37 23 62.2 1.0 .
1 117 PHE 7 50 70 35 50.0 0.4 .
1 118 TYR 6 22 34 19 55.9 0.7 .
1 119 CYS 4 17 15 11 73.3 1.5 >sigma
1 120 ILE 6 38 55 28 50.9 0.4 .
1 121 LYS 7 25 30 16 53.3 0.5 .
1 122 ALA 3 15 14 8 57.1 0.7 .
1 123 LYS 7 10 24 7 29.2 -0.6 .
1 124 THR 4 27 29 18 62.1 0.9 .
1 125 PRO 5 14 12 9 75.0 1.5 >sigma
1 126 ASP 4 11 14 8 57.1 0.7 .
1 127 VAL 5 31 56 22 39.3 -0.1 .
1 128 GLU 5 9 29 6 20.7 -0.9 .
1 129 ALA 3 31 33 24 72.7 1.4 >sigma
1 130 LEU 7 52 77 41 53.2 0.5 .
1 131 ALA 3 26 30 21 70.0 1.3 >sigma
1 132 VAL 5 22 45 17 37.8 -0.2 .
1 133 MET 6 28 35 19 54.3 0.6 .
1 134 ILE 6 32 58 26 44.8 0.2 .
1 135 PRO 5 12 29 10 34.5 -0.3 .
1 136 LYS 7 18 21 15 71.4 1.4 >sigma
1 137 GLU 5 7 15 6 40.0 -0.1 .
1 138 LYS 7 8 22 5 22.7 -0.8 .
1 139 TYR 6 20 41 17 41.5 0.0 .
1 140 PRO 5 5 16 5 31.3 -0.5 .
1 141 ASN 6 8 13 8 61.5 0.9 .
1 142 PRO 5 6 16 6 37.5 -0.2 .
1 143 SER 4 0 9 0 0.0 -1.9 >sigma
1 144 ILE 6 0 8 0 0.0 -1.9 >sigma
1 145 ASP 4 0 8 0 0.0 -1.9 >sigma
1 146 PHE 7 0 9 0 0.0 -1.9 >sigma
1 147 ASN 6 0 9 0 0.0 -1.9 >sigma
1 148 GLY 3 1 7 1 14.3 -1.2 >sigma
1 149 LEU 7 10 12 5 41.7 0.0 .
1 150 VAL 5 20 37 16 43.2 0.1 .
1 151 PRO 5 10 15 8 53.3 0.5 .
1 152 ALA 3 16 36 13 36.1 -0.2 .
1 153 GLY 3 9 24 8 33.3 -0.4 .
1 154 ILE 6 13 61 8 13.1 -1.3 >sigma
1 155 ASN 6 38 32 25 78.1 1.7 >sigma
1 156 VAL 5 48 56 34 60.7 0.9 .
1 157 VAL 5 44 45 29 64.4 1.1 >sigma
1 158 SER 4 16 26 11 42.3 0.0 .
1 159 PRO 5 10 28 8 28.6 -0.6 .
1 160 LYS 7 10 28 7 25.0 -0.7 .
1 161 HIS 6 1 10 1 10.0 -1.4 >sigma
1 162 GLY 3 0 7 0 0.0 -1.9 >sigma
1 163 TYR 6 6 9 5 55.6 0.7 .
1 164 GLN 7 29 43 21 48.8 0.3 .
1 165 LYS 7 13 35 9 25.7 -0.7 .
1 166 GLU 5 19 20 13 65.0 1.1 >sigma
1 167 GLU 5 29 37 22 59.5 0.8 .
1 168 ILE 6 18 24 13 54.2 0.6 .
1 169 MET 6 34 45 21 46.7 0.2 .
1 170 VAL 5 20 24 11 45.8 0.2 .
1 171 ILE 6 22 48 13 27.1 -0.6 .
1 172 ASP 4 12 12 9 75.0 1.5 >sigma
1 173 GLU 5 18 20 13 65.0 1.1 >sigma
1 174 LEU 7 18 15 9 60.0 0.9 .
1 175 ILE 6 17 41 9 22.0 -0.9 .
1 176 PHE 7 2 23 1 4.3 -1.7 >sigma
1 177 ASN 6 0 9 0 0.0 -1.9 >sigma
1 178 ILE 6 14 48 12 25.0 -0.7 .
1 179 ASN 6 5 12 4 33.3 -0.4 .
1 180 THR 4 14 20 11 55.0 0.6 .
1 181 LYS 7 7 15 5 33.3 -0.4 .
1 182 ASP 4 7 13 6 46.2 0.2 .
1 183 ASP 4 22 28 19 67.9 1.2 >sigma
1 184 LEU 7 24 41 19 46.3 0.2 .
1 185 LYS 7 14 20 10 50.0 0.4 .
1 186 LEU 7 12 29 10 34.5 -0.3 .
1 187 ALA 3 22 31 14 45.2 0.2 .
1 188 GLU 5 21 28 16 57.1 0.7 .
1 189 MET 6 14 23 11 47.8 0.3 .
1 190 LEU 7 12 29 9 31.0 -0.5 .
1 191 LEU 7 22 35 12 34.3 -0.3 .
1 192 LYS 7 7 15 4 26.7 -0.7 .
1 193 LYS 7 0 14 0 0.0 -1.9 >sigma
1 194 ASP 4 1 10 1 10.0 -1.4 >sigma
1 195 GLY 3 2 8 2 25.0 -0.7 .
1 196 LEU 7 1 3 1 33.3 -0.4 .
stop_
save_
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