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 |
|
|
352081 |
2k7q   |
15925 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k7q
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 191
_NOE_completeness_stats.Total_atom_count 2847
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 990
_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 47.2
_NOE_completeness_stats.Constraint_unexpanded_count 2696
_NOE_completeness_stats.Constraint_count 2696
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2496
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 21
_NOE_completeness_stats.Constraint_intraresidue_count 598
_NOE_completeness_stats.Constraint_surplus_count 173
_NOE_completeness_stats.Constraint_observed_count 1904
_NOE_completeness_stats.Constraint_expected_count 2351
_NOE_completeness_stats.Constraint_matched_count 1110
_NOE_completeness_stats.Constraint_unmatched_count 794
_NOE_completeness_stats.Constraint_exp_nonobs_count 1241
_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 688 684 381 55.7 1.0 >sigma
medium-range 264 310 137 44.2 -0.5 .
long-range 952 1357 592 43.6 -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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 342 227 1 28 118 53 22 5 0 0 . 0 66.4 66.4
shell 2.50 3.00 426 243 0 2 56 96 66 23 0 0 . 0 57.0 61.2
shell 3.00 3.50 623 310 0 2 18 114 121 44 11 0 . 0 49.8 56.1
shell 3.50 4.00 960 330 0 0 5 71 151 77 24 1 . 1 34.4 47.2
shell 4.00 4.50 1579 369 0 0 2 22 139 148 47 10 . 1 23.4 37.6
shell 4.50 5.00 2287 251 0 0 0 5 34 115 80 16 . 1 11.0 27.8
shell 5.00 5.50 2692 116 0 0 0 0 7 30 53 26 . 0 4.3 20.7
shell 5.50 6.00 2951 44 0 0 0 0 0 5 18 21 . 0 1.5 15.9
shell 6.00 6.50 3487 12 0 0 0 0 0 0 8 4 . 0 0.3 12.4
shell 6.50 7.00 3774 1 0 0 0 0 0 0 1 0 . 0 0.0 10.0
shell 7.00 7.50 4157 1 0 0 0 0 0 0 1 0 . 0 0.0 8.2
shell 7.50 8.00 4514 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 8.00 8.50 4843 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.50 9.00 5120 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 37755 1904 1 32 199 361 540 447 243 78 . 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 GLY 3 0 2 0 0.0 -2.4 >sigma
1 2 ALA 3 0 5 0 0.0 -2.4 >sigma
1 3 MET 6 0 8 0 0.0 -2.4 >sigma
1 4 GLY 3 0 7 0 0.0 -2.4 >sigma
1 5 ASP 4 0 5 0 0.0 -2.4 >sigma
1 6 ASP 4 2 7 2 28.6 -0.9 .
1 7 SER 4 4 8 4 50.0 0.2 .
1 8 MET 6 4 7 3 42.9 -0.2 .
1 9 ARG 7 9 13 5 38.5 -0.4 .
1 10 MET 6 16 17 7 41.2 -0.3 .
1 11 SER 4 16 21 8 38.1 -0.4 .
1 12 HIS 6 11 21 3 14.3 -1.7 >sigma
1 13 LEU 7 9 36 5 13.9 -1.7 >sigma
1 14 LYS 7 17 21 10 47.6 0.1 .
1 15 VAL 5 4 21 3 14.3 -1.7 >sigma
1 16 GLY 3 2 9 1 11.1 -1.8 >sigma
1 17 SER 4 11 20 5 25.0 -1.1 >sigma
1 18 ALA 3 13 23 9 39.1 -0.4 .
1 19 ALA 3 12 13 6 46.2 -0.0 .
1 20 ASP 4 13 16 7 43.8 -0.1 .
1 21 ILE 6 15 36 11 30.6 -0.8 .
1 22 PRO 5 14 25 9 36.0 -0.5 .
1 23 ILE 6 12 51 8 15.7 -1.6 >sigma
1 24 ASN 6 11 8 5 62.5 0.8 .
1 25 ILE 6 11 25 5 20.0 -1.4 >sigma
1 26 SER 4 2 9 2 22.2 -1.3 >sigma
1 27 GLU 5 3 7 3 42.9 -0.2 .
1 28 THR 4 1 7 1 14.3 -1.7 >sigma
1 29 ASP 4 7 9 2 22.2 -1.3 >sigma
1 30 LEU 7 11 20 6 30.0 -0.9 .
1 31 SER 4 11 9 4 44.4 -0.1 .
1 32 LEU 7 11 24 6 25.0 -1.1 >sigma
1 33 LEU 7 20 37 12 32.4 -0.7 .
1 34 THR 4 14 15 9 60.0 0.7 .
1 35 ALA 3 23 26 15 57.7 0.6 .
1 36 THR 4 25 22 14 63.6 0.9 .
1 37 VAL 5 37 45 23 51.1 0.2 .
1 38 VAL 5 26 34 17 50.0 0.2 .
1 39 PRO 5 22 39 20 51.3 0.3 .
1 40 PRO 5 9 20 8 40.0 -0.3 .
1 41 SER 4 9 15 8 53.3 0.4 .
1 42 GLY 3 12 15 8 53.3 0.4 .
1 43 ARG 7 16 14 6 42.9 -0.2 .
1 44 GLU 5 17 17 8 47.1 0.0 .
1 45 GLU 5 25 16 11 68.8 1.2 >sigma
1 46 PRO 5 19 15 9 60.0 0.7 .
1 47 CYS 4 28 22 14 63.6 0.9 .
1 48 LEU 7 19 24 14 58.3 0.6 .
1 49 LEU 7 18 27 11 40.7 -0.3 .
1 50 LYS 7 26 40 17 42.5 -0.2 .
1 51 ARG 7 14 19 9 47.4 0.1 .
1 52 LEU 7 22 41 11 26.8 -1.0 >sigma
1 53 ARG 7 0 9 0 0.0 -2.4 >sigma
1 54 ASN 6 1 14 0 0.0 -2.4 >sigma
1 55 GLY 3 6 11 4 36.4 -0.5 .
1 56 HIS 6 20 28 9 32.1 -0.7 .
1 57 VAL 5 12 30 8 26.7 -1.0 >sigma
1 58 GLY 3 11 25 10 40.0 -0.3 .
1 59 ILE 6 25 58 17 29.3 -0.9 .
1 60 SER 4 26 27 18 66.7 1.1 >sigma
1 61 PHE 7 36 59 25 42.4 -0.2 .
1 62 VAL 5 13 27 9 33.3 -0.7 .
1 63 PRO 5 22 43 17 39.5 -0.4 .
1 64 LYS 7 3 11 1 9.1 -1.9 >sigma
1 65 GLU 5 11 23 6 26.1 -1.1 >sigma
1 66 THR 4 28 24 17 70.8 1.3 >sigma
1 67 GLY 3 7 13 6 46.2 -0.0 .
1 68 GLU 5 11 23 7 30.4 -0.8 .
1 69 HIS 6 37 41 22 53.7 0.4 .
1 70 LEU 7 39 35 21 60.0 0.7 .
1 71 VAL 5 22 51 13 25.5 -1.1 >sigma
1 72 HIS 6 27 27 16 59.3 0.7 .
1 73 VAL 5 15 37 7 18.9 -1.4 >sigma
1 74 LYS 7 25 21 12 57.1 0.6 .
1 75 LYS 7 18 33 11 33.3 -0.7 .
1 76 ASN 6 4 14 3 21.4 -1.3 >sigma
1 77 GLY 3 5 9 3 33.3 -0.7 .
1 78 GLN 7 8 13 4 30.8 -0.8 .
1 79 HIS 6 10 13 5 38.5 -0.4 .
1 80 VAL 5 23 31 12 38.7 -0.4 .
1 81 ALA 3 12 8 6 75.0 1.5 >sigma
1 82 SER 4 12 13 8 61.5 0.8 .
1 83 SER 4 17 22 10 45.5 -0.0 .
1 84 PRO 5 24 25 13 52.0 0.3 .
1 85 ILE 6 28 48 16 33.3 -0.7 .
1 86 PRO 5 19 18 14 77.8 1.6 >sigma
1 87 VAL 5 26 36 16 44.4 -0.1 .
1 88 VAL 5 14 21 8 38.1 -0.4 .
1 89 ILE 6 40 54 27 50.0 0.2 .
1 90 SER 4 7 16 5 31.3 -0.8 .
1 91 GLN 7 16 18 9 50.0 0.2 .
1 92 SER 4 4 13 2 15.4 -1.6 >sigma
1 93 GLU 5 19 29 12 41.4 -0.3 .
1 94 ILE 6 29 30 14 46.7 0.0 .
1 95 GLY 3 14 15 9 60.0 0.7 .
1 96 ASP 4 14 17 7 41.2 -0.3 .
1 97 ALA 3 38 31 26 83.9 2.0 >sigma
1 98 SER 4 11 14 8 57.1 0.6 .
1 99 ARG 7 18 27 15 55.6 0.5 .
1 100 VAL 5 41 47 25 53.2 0.4 .
1 101 ARG 7 21 18 12 66.7 1.1 >sigma
1 102 VAL 5 38 41 19 46.3 -0.0 .
1 103 SER 4 17 17 11 64.7 1.0 .
1 104 GLY 3 10 12 5 41.7 -0.2 .
1 105 GLN 7 16 17 8 47.1 0.0 .
1 106 GLY 3 25 23 15 65.2 1.0 .
1 107 LEU 7 62 51 28 54.9 0.4 .
1 108 HIS 6 35 21 15 71.4 1.3 >sigma
1 109 GLU 5 26 22 15 68.2 1.1 >sigma
1 110 GLY 3 22 18 11 61.1 0.8 .
1 111 HIS 6 27 20 15 75.0 1.5 >sigma
1 112 THR 4 39 26 19 73.1 1.4 >sigma
1 113 PHE 7 25 21 11 52.4 0.3 .
1 114 GLU 5 12 12 6 50.0 0.2 .
1 115 PRO 5 13 16 6 37.5 -0.5 .
1 116 ALA 3 24 21 15 71.4 1.3 >sigma
1 117 GLU 5 29 24 15 62.5 0.8 .
1 118 PHE 7 84 72 51 70.8 1.3 >sigma
1 119 ILE 6 48 42 27 64.3 0.9 .
1 120 ILE 6 33 57 25 43.9 -0.1 .
1 121 ASP 4 25 24 15 62.5 0.8 .
1 122 THR 4 20 34 11 32.4 -0.7 .
1 123 ARG 7 16 23 6 26.1 -1.1 >sigma
1 124 ASP 4 10 12 4 33.3 -0.7 .
1 125 ALA 3 28 29 17 58.6 0.6 .
1 126 GLY 3 10 12 5 41.7 -0.2 .
1 127 TYR 6 41 57 27 47.4 0.1 .
1 128 GLY 3 6 17 4 23.5 -1.2 >sigma
1 129 GLY 3 14 11 5 45.5 -0.0 .
1 130 LEU 7 34 54 14 25.9 -1.1 >sigma
1 131 SER 4 24 26 10 38.5 -0.4 .
1 132 LEU 7 33 57 20 35.1 -0.6 .
1 133 SER 4 21 24 12 50.0 0.2 .
1 134 ILE 6 58 64 36 56.3 0.5 .
1 135 GLU 5 11 23 8 34.8 -0.6 .
1 136 GLY 3 14 15 10 66.7 1.1 >sigma
1 137 PRO 5 19 23 13 56.5 0.5 .
1 138 SER 4 17 21 11 52.4 0.3 .
1 139 LYS 7 10 15 5 33.3 -0.7 .
1 140 VAL 5 31 42 22 52.4 0.3 .
1 141 ASP 4 11 10 5 50.0 0.2 .
1 142 ILE 6 37 51 15 29.4 -0.9 .
1 143 ASN 6 19 17 9 52.9 0.3 .
1 144 THR 4 18 25 13 52.0 0.3 .
1 145 GLU 5 9 20 6 30.0 -0.9 .
1 146 ASP 4 8 7 5 71.4 1.3 >sigma
1 147 LEU 7 22 35 10 28.6 -0.9 .
1 148 GLU 5 7 9 3 33.3 -0.7 .
1 149 ASP 4 12 13 7 53.8 0.4 .
1 150 GLY 3 7 11 5 45.5 -0.0 .
1 151 THR 4 26 27 16 59.3 0.7 .
1 152 CYS 4 25 18 16 88.9 2.2 >sigma
1 153 ARG 7 33 52 20 38.5 -0.4 .
1 154 VAL 5 47 47 30 63.8 0.9 .
1 155 THR 4 42 26 23 88.5 2.2 >sigma
1 156 TYR 6 59 57 35 61.4 0.8 .
1 157 CYS 4 18 13 6 46.2 -0.0 .
1 158 PRO 5 35 38 20 52.6 0.3 .
1 159 THR 4 12 16 5 31.3 -0.8 .
1 160 GLU 5 15 25 9 36.0 -0.5 .
1 161 PRO 5 16 20 12 60.0 0.7 .
1 162 GLY 3 14 10 8 80.0 1.8 >sigma
1 163 ASN 6 27 15 10 66.7 1.1 >sigma
1 164 TYR 6 60 49 33 67.3 1.1 >sigma
1 165 ILE 6 29 39 16 41.0 -0.3 .
1 166 ILE 6 47 61 38 62.3 0.8 .
1 167 ASN 6 22 24 10 41.7 -0.2 .
1 168 ILE 6 39 61 23 37.7 -0.5 .
1 169 LYS 7 39 38 18 47.4 0.1 .
1 170 PHE 7 74 60 42 70.0 1.2 >sigma
1 171 ALA 3 28 18 15 83.3 1.9 >sigma
1 172 ASP 4 16 14 10 71.4 1.3 >sigma
1 173 GLN 7 21 17 11 64.7 1.0 .
1 174 HIS 6 18 19 6 31.6 -0.8 .
1 175 VAL 5 38 45 28 62.2 0.8 .
1 176 PRO 5 16 15 11 73.3 1.4 >sigma
1 177 GLY 3 12 8 6 75.0 1.5 >sigma
1 178 SER 4 20 21 9 42.9 -0.2 .
1 179 PRO 5 11 19 8 42.1 -0.2 .
1 180 PHE 7 48 48 32 66.7 1.1 >sigma
1 181 SER 4 14 13 7 53.8 0.4 .
1 182 VAL 5 50 42 28 66.7 1.1 >sigma
1 183 LYS 7 15 12 8 66.7 1.1 >sigma
1 184 VAL 5 40 47 27 57.4 0.6 .
1 185 THR 4 13 15 7 46.7 0.0 .
1 186 GLY 3 11 11 7 63.6 0.9 .
1 187 GLU 5 11 10 8 80.0 1.8 >sigma
1 188 GLY 3 5 9 5 55.6 0.5 .
1 189 ARG 7 13 15 9 60.0 0.7 .
1 190 VAL 5 7 7 6 85.7 2.1 >sigma
1 191 LYS 7 3 4 3 75.0 1.5 >sigma
stop_
save_
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