NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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|
441772 |
2kbf   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kbf
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 187
_NOE_completeness_stats.Total_atom_count 2982
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1030
_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 29.9
_NOE_completeness_stats.Constraint_unexpanded_count 1545
_NOE_completeness_stats.Constraint_count 1545
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2810
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 451
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 1091
_NOE_completeness_stats.Constraint_expected_count 2808
_NOE_completeness_stats.Constraint_matched_count 839
_NOE_completeness_stats.Constraint_unmatched_count 252
_NOE_completeness_stats.Constraint_exp_nonobs_count 1969
_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 554 909 493 54.2 1.0 >sigma
medium-range 244 613 144 23.5 -0.3 .
long-range 293 1286 202 15.7 -0.7 .
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 38 18 0 4 0 1 0 0 1 2 . 10 47.4 47.4
shell 2.00 2.50 227 132 0 55 0 17 4 2 15 5 . 34 58.1 56.6
shell 2.50 3.00 515 250 0 90 0 53 7 18 24 10 . 48 48.5 51.3
shell 3.00 3.50 804 205 0 3 0 76 2 19 32 10 . 63 25.5 38.2
shell 3.50 4.00 1224 234 0 0 0 58 2 13 79 12 . 70 19.1 29.9
shell 4.00 4.50 1875 125 0 0 0 2 0 9 53 2 . 59 6.7 20.6
shell 4.50 5.00 2783 82 0 0 0 0 0 0 24 5 . 53 2.9 14.0
shell 5.00 5.50 3394 34 0 0 0 0 0 0 2 0 . 32 1.0 9.9
shell 5.50 6.00 3918 9 0 0 0 0 0 0 0 0 . 9 0.2 7.4
shell 6.00 6.50 4502 2 0 0 0 0 0 0 0 0 . 2 0.0 5.7
shell 6.50 7.00 4939 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 7.00 7.50 5324 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 7.50 8.00 5906 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.00 8.50 6514 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
shell 8.50 9.00 6809 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
sums . . 48772 1091 0 152 0 207 15 61 230 46 . 380 . .
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 THR 4 4 3 3 100.0 4.1 >sigma
1 2 ASN 6 5 10 5 50.0 0.9 .
1 3 GLU 5 8 13 7 53.8 1.2 >sigma
1 4 VAL 5 16 30 14 46.7 0.7 .
1 5 ASN 6 10 17 8 47.1 0.7 .
1 6 VAL 5 21 44 14 31.8 -0.2 .
1 7 ASP 4 12 12 8 66.7 2.0 >sigma
1 8 ALA 3 14 13 9 69.2 2.1 >sigma
1 9 ILE 6 24 51 14 27.5 -0.5 .
1 10 LYS 7 11 27 6 22.2 -0.8 .
1 11 GLN 7 6 25 5 20.0 -1.0 .
1 12 LEU 7 22 49 15 30.6 -0.3 .
1 13 TYR 6 14 31 12 38.7 0.2 .
1 14 MET 6 16 38 14 36.8 0.1 .
1 15 ASP 4 5 14 4 28.6 -0.4 .
1 16 CYS 4 8 35 4 11.4 -1.5 >sigma
1 17 LYS 7 7 19 7 36.8 0.1 .
1 18 ASN 6 9 24 6 25.0 -0.7 .
1 19 GLU 5 7 15 5 33.3 -0.1 .
1 20 ALA 3 14 19 9 47.4 0.7 .
1 21 ASP 4 11 31 9 29.0 -0.4 .
1 22 LYS 7 10 56 6 10.7 -1.6 >sigma
1 23 PHE 7 10 58 9 15.5 -1.3 >sigma
1 24 ASP 4 10 28 9 32.1 -0.2 .
1 25 VAL 5 12 39 10 25.6 -0.6 .
1 26 LEU 7 13 56 12 21.4 -0.9 .
1 27 THR 4 17 49 10 20.4 -1.0 .
1 28 GLU 5 10 25 9 36.0 0.0 .
1 29 LEU 7 19 58 15 25.9 -0.6 .
1 30 TYR 6 13 53 13 24.5 -0.7 .
1 31 GLY 3 7 13 6 46.2 0.7 .
1 32 LEU 7 14 26 8 30.8 -0.3 .
1 33 MET 6 15 50 11 22.0 -0.9 .
1 34 THR 4 3 10 3 30.0 -0.3 .
1 35 ILE 6 17 49 15 30.6 -0.3 .
1 36 GLY 3 6 9 6 66.7 2.0 >sigma
1 37 SER 4 5 21 4 19.0 -1.0 >sigma
1 38 SER 4 7 32 7 21.9 -0.9 .
1 39 ILE 6 20 60 14 23.3 -0.8 .
1 40 ILE 6 18 75 14 18.7 -1.1 >sigma
1 41 PHE 7 8 46 6 13.0 -1.4 >sigma
1 42 VAL 5 24 57 21 36.8 0.1 .
1 43 ALA 3 11 21 8 38.1 0.2 .
1 44 THR 4 14 21 9 42.9 0.5 .
1 45 LYS 7 4 12 4 33.3 -0.1 .
1 46 LYS 7 8 14 6 42.9 0.5 .
1 47 THR 4 18 40 15 37.5 0.1 .
1 48 ALA 3 22 31 18 58.1 1.4 >sigma
1 49 ASN 6 12 16 10 62.5 1.7 >sigma
1 50 VAL 5 19 32 12 37.5 0.1 .
1 51 LEU 7 23 78 19 24.4 -0.7 .
1 52 TYR 6 21 48 17 35.4 -0.0 .
1 53 GLY 3 9 15 7 46.7 0.7 .
1 54 LYS 7 14 60 10 16.7 -1.2 >sigma
1 55 LEU 7 11 83 10 12.0 -1.5 >sigma
1 56 LYS 7 11 35 11 31.4 -0.3 .
1 57 SER 4 11 16 11 68.8 2.1 >sigma
1 58 GLU 5 9 14 7 50.0 0.9 .
1 59 GLY 3 8 13 8 61.5 1.6 >sigma
1 60 HIS 6 10 15 7 46.7 0.7 .
1 61 GLU 5 6 10 5 50.0 0.9 .
1 62 VAL 5 14 48 13 27.1 -0.5 .
1 63 SER 4 11 24 7 29.2 -0.4 .
1 64 ILE 6 19 47 15 31.9 -0.2 .
1 65 LEU 7 10 54 7 13.0 -1.4 >sigma
1 66 HIS 6 3 14 3 21.4 -0.9 .
1 67 GLY 3 0 7 0 0.0 -2.2 >sigma
1 68 ASP 4 2 7 2 28.6 -0.4 .
1 69 LEU 7 11 15 8 53.3 1.1 >sigma
1 70 GLN 7 7 15 6 40.0 0.3 .
1 71 THR 4 10 21 9 42.9 0.5 .
1 72 GLN 7 10 18 10 55.6 1.3 >sigma
1 73 GLU 5 15 25 11 44.0 0.5 .
1 74 ARG 7 14 39 12 30.8 -0.3 .
1 75 ASP 4 14 17 10 58.8 1.5 >sigma
1 76 ARG 7 9 18 8 44.4 0.6 .
1 77 LEU 7 16 27 10 37.0 0.1 .
1 78 ILE 6 16 45 12 26.7 -0.6 .
1 79 ASP 4 8 17 8 47.1 0.7 .
1 80 ASP 4 6 13 6 46.2 0.7 .
1 81 PHE 7 8 44 6 13.6 -1.4 >sigma
1 82 ARG 7 6 18 5 27.8 -0.5 .
1 83 GLU 5 8 13 8 61.5 1.6 >sigma
1 84 GLY 3 8 13 8 61.5 1.6 >sigma
1 85 ARG 7 7 8 6 75.0 2.5 >sigma
1 86 SER 4 8 14 6 42.9 0.5 .
1 87 LYS 7 4 15 4 26.7 -0.6 .
1 88 VAL 5 13 55 8 14.5 -1.3 >sigma
1 89 LEU 7 20 56 16 28.6 -0.4 .
1 90 ILE 6 20 79 16 20.3 -1.0 .
1 91 THR 4 15 40 11 27.5 -0.5 .
1 92 THR 4 11 25 10 40.0 0.3 .
1 93 ASN 6 5 13 3 23.1 -0.8 .
1 94 VAL 5 4 12 1 8.3 -1.7 >sigma
1 95 LEU 7 10 39 6 15.4 -1.3 >sigma
1 96 ALA 3 13 30 8 26.7 -0.6 .
1 97 ARG 7 6 13 4 30.8 -0.3 .
1 98 GLY 3 3 10 3 30.0 -0.3 .
1 99 ILE 6 17 39 11 28.2 -0.5 .
1 100 ASP 4 7 9 5 55.6 1.3 >sigma
1 101 ILE 6 15 40 9 22.5 -0.8 .
1 102 PRO 5 5 7 2 28.6 -0.4 .
1 103 THR 4 10 23 7 30.4 -0.3 .
1 104 VAL 5 18 60 14 23.3 -0.8 .
1 105 SER 4 7 13 6 46.2 0.7 .
1 106 MET 6 16 51 13 25.5 -0.6 .
1 107 VAL 5 15 60 13 21.7 -0.9 .
1 108 VAL 5 14 69 9 13.0 -1.4 >sigma
1 109 ASN 6 4 50 4 8.0 -1.7 >sigma
1 110 TYR 6 13 57 10 17.5 -1.1 >sigma
1 111 ASP 4 10 30 8 26.7 -0.6 .
1 112 LEU 7 7 52 2 3.8 -2.0 >sigma
1 113 PRO 5 2 40 2 5.0 -1.9 >sigma
1 114 THR 4 8 29 8 27.6 -0.5 .
1 115 LEU 7 18 30 11 36.7 0.1 .
1 116 ALA 3 8 12 4 33.3 -0.1 .
1 117 ASN 6 7 6 4 66.7 2.0 >sigma
1 118 GLY 3 8 10 6 60.0 1.5 >sigma
1 119 GLN 7 16 15 9 60.0 1.5 >sigma
1 120 ALA 3 20 29 14 48.3 0.8 .
1 121 ASP 4 10 17 7 41.2 0.4 .
1 122 PRO 5 6 36 5 13.9 -1.4 >sigma
1 123 ALA 3 9 15 8 53.3 1.1 >sigma
1 124 THR 4 9 27 8 29.6 -0.4 .
1 125 TYR 6 13 57 12 21.1 -0.9 .
1 126 ILE 6 23 46 18 39.1 0.2 .
1 127 HIS 6 10 18 9 50.0 0.9 .
1 128 ARG 7 6 51 4 7.8 -1.7 >sigma
1 129 ILE 6 18 83 11 13.3 -1.4 >sigma
1 130 GLY 3 12 28 8 28.6 -0.4 .
1 131 ARG 7 6 16 5 31.3 -0.3 .
1 132 THR 4 13 38 10 26.3 -0.6 .
1 133 GLY 3 5 11 5 45.5 0.6 .
1 134 ARG 7 6 14 4 28.6 -0.4 .
1 135 PHE 7 5 5 3 60.0 1.5 >sigma
1 136 GLY 3 4 7 4 57.1 1.4 >sigma
1 137 ARG 7 7 15 7 46.7 0.7 .
1 138 LYS 7 12 14 8 57.1 1.4 >sigma
1 139 GLY 3 10 16 6 37.5 0.1 .
1 140 VAL 5 9 46 9 19.6 -1.0 >sigma
1 141 ALA 3 14 37 10 27.0 -0.5 .
1 142 ILE 6 13 57 13 22.8 -0.8 .
1 143 SER 4 5 21 5 23.8 -0.7 .
1 144 PHE 7 7 36 6 16.7 -1.2 >sigma
1 145 VAL 5 18 46 12 26.1 -0.6 .
1 146 HIS 6 7 16 4 25.0 -0.7 .
1 147 ASP 4 6 19 6 31.6 -0.2 .
1 148 LYS 7 8 15 7 46.7 0.7 .
1 149 ASN 6 8 18 8 44.4 0.6 .
1 150 SER 4 10 34 7 20.6 -0.9 .
1 151 PHE 7 14 22 11 50.0 0.9 .
1 152 ASN 6 13 19 9 47.4 0.7 .
1 153 ILE 6 25 43 19 44.2 0.5 .
1 154 LEU 7 20 51 13 25.5 -0.6 .
1 155 SER 4 13 19 10 52.6 1.1 >sigma
1 156 ALA 3 17 21 10 47.6 0.8 .
1 157 ILE 6 25 54 17 31.5 -0.3 .
1 158 GLN 7 24 60 21 35.0 -0.0 .
1 159 LYS 7 12 18 9 50.0 0.9 .
1 160 TYR 6 10 24 8 33.3 -0.1 .
1 161 PHE 7 11 24 8 33.3 -0.1 .
1 162 GLY 3 8 13 7 53.8 1.2 >sigma
1 163 ASP 4 8 16 6 37.5 0.1 .
1 164 ILE 6 26 63 17 27.0 -0.5 .
1 165 GLU 5 13 17 10 58.8 1.5 >sigma
1 166 MET 6 21 47 16 34.0 -0.1 .
1 167 THR 4 17 22 12 54.5 1.2 >sigma
1 168 ARG 7 5 11 4 36.4 0.1 .
1 169 VAL 5 9 33 7 21.2 -0.9 .
1 170 PRO 5 4 13 3 23.1 -0.8 .
1 171 THR 4 11 23 9 39.1 0.2 .
1 172 ASP 4 6 10 6 60.0 1.5 >sigma
1 173 ASP 4 2 13 2 15.4 -1.3 >sigma
1 174 TRP 10 9 22 7 31.8 -0.2 .
1 175 ASP 4 8 11 7 63.6 1.8 >sigma
1 176 GLU 5 11 21 8 38.1 0.2 .
1 177 VAL 5 23 45 19 42.2 0.4 .
1 178 GLU 5 18 24 12 50.0 0.9 .
1 179 LYS 7 12 23 10 43.5 0.5 .
1 180 ILE 6 20 48 17 35.4 -0.0 .
1 181 VAL 5 22 48 18 37.5 0.1 .
1 182 LYS 7 19 27 16 59.3 1.5 >sigma
1 183 LYS 7 20 51 16 31.4 -0.3 .
1 184 VAL 5 25 57 18 31.6 -0.2 .
1 185 LEU 7 18 39 14 35.9 0.0 .
1 186 LYS 7 17 32 12 37.5 0.1 .
1 187 ASP 4 5 10 4 40.0 0.3 .
stop_
save_
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