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 |
|
|
396136 |
1s6i   |
6104 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1s6i
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 192
_NOE_completeness_stats.Total_atom_count 2821
_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 52.1
_NOE_completeness_stats.Constraint_unexpanded_count 3817
_NOE_completeness_stats.Constraint_count 5467
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2669
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 58
_NOE_completeness_stats.Constraint_intraresidue_count 1358
_NOE_completeness_stats.Constraint_surplus_count 981
_NOE_completeness_stats.Constraint_observed_count 3070
_NOE_completeness_stats.Constraint_expected_count 2097
_NOE_completeness_stats.Constraint_matched_count 1092
_NOE_completeness_stats.Constraint_unmatched_count 1978
_NOE_completeness_stats.Constraint_exp_nonobs_count 1005
_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 991 822 448 54.5 0.3 .
medium-range 1094 528 299 56.6 0.7 .
long-range 985 747 345 46.2 -1.0 >sigma
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 42 28 10 6 3 2 0 0 0 0 . 7 66.7 66.7
shell 2.00 2.50 195 127 19 30 16 14 9 10 7 2 . 20 65.1 65.4
shell 2.50 3.00 400 235 10 12 44 37 30 26 11 8 . 57 58.8 61.2
shell 3.00 3.50 550 283 4 13 26 22 18 28 30 14 . 128 51.5 56.7
shell 3.50 4.00 910 419 5 9 22 24 21 26 42 32 . 238 46.0 52.1
shell 4.00 4.50 1349 471 2 11 14 20 20 23 29 22 . 330 34.9 45.4
shell 4.50 5.00 2003 472 0 4 10 8 13 10 18 19 . 390 23.6 37.3
shell 5.00 5.50 2515 396 0 1 3 4 5 14 20 13 . 336 15.7 30.5
shell 5.50 6.00 2840 292 0 1 1 0 0 4 10 7 . 269 10.3 25.2
shell 6.00 6.50 3128 168 0 0 0 0 0 3 5 5 . 155 5.4 20.8
shell 6.50 7.00 3452 81 0 0 0 1 2 1 3 1 . 73 2.3 17.1
shell 7.00 7.50 3634 48 0 0 1 0 0 1 0 3 . 43 1.3 14.4
shell 7.50 8.00 3892 26 0 0 0 0 0 1 0 1 . 24 0.7 12.2
shell 8.00 8.50 4101 11 0 0 0 0 0 0 0 1 . 10 0.3 10.5
shell 8.50 9.00 4252 6 0 0 0 0 0 0 0 0 . 6 0.1 9.2
sums . . 33263 3063 50 87 140 132 118 147 175 128 . 2,086 . .
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 ALA 3 0 2 0 0.0 -1.5 >sigma
1 2 GLU 5 0 5 0 0.0 -1.5 >sigma
1 3 ARG 7 0 8 0 0.0 -1.5 >sigma
1 4 LEU 7 0 10 0 0.0 -1.5 >sigma
1 5 SER 4 0 9 0 0.0 -1.5 >sigma
1 6 GLU 5 0 9 0 0.0 -1.5 >sigma
1 7 GLU 5 0 9 0 0.0 -1.5 >sigma
1 8 GLU 5 9 13 6 46.2 0.1 .
1 9 ILE 6 8 12 6 50.0 0.3 .
1 10 GLY 3 2 8 0 0.0 -1.5 >sigma
1 11 GLY 3 5 7 2 28.6 -0.5 .
1 12 LEU 7 34 33 9 27.3 -0.5 .
1 13 LYS 7 40 22 13 59.1 0.6 .
1 14 GLU 5 44 23 15 65.2 0.8 .
1 15 LEU 7 67 39 23 59.0 0.6 .
1 16 PHE 7 108 70 38 54.3 0.4 .
1 17 LYS 7 51 27 18 66.7 0.9 .
1 18 MET 6 61 26 15 57.7 0.5 .
1 19 ILE 6 104 66 46 69.7 1.0 .
1 20 ASP 4 51 37 21 56.8 0.5 .
1 21 THR 4 42 17 12 70.6 1.0 .
1 22 ASP 4 20 9 6 66.7 0.9 .
1 23 ASN 6 37 23 10 43.5 0.0 .
1 24 SER 4 24 10 9 90.0 1.7 >sigma
1 25 GLY 3 24 13 9 69.2 0.9 .
1 26 THR 4 58 21 15 71.4 1.0 >sigma
1 27 ILE 6 124 80 58 72.5 1.1 >sigma
1 28 THR 4 53 23 17 73.9 1.1 >sigma
1 29 PHE 7 80 46 33 71.7 1.0 >sigma
1 30 ASP 4 34 14 14 100.0 2.0 >sigma
1 31 GLU 5 78 41 29 70.7 1.0 .
1 32 LEU 7 106 69 35 50.7 0.3 .
1 33 LYS 7 99 67 32 47.8 0.2 .
1 34 ASP 4 44 24 18 75.0 1.1 >sigma
1 35 GLY 3 56 22 19 86.4 1.5 >sigma
1 36 LEU 7 65 31 19 61.3 0.7 .
1 37 LYS 7 62 37 15 40.5 -0.1 .
1 38 ARG 7 44 27 18 66.7 0.9 .
1 39 VAL 5 39 18 13 72.2 1.1 >sigma
1 40 GLY 3 20 10 8 80.0 1.3 >sigma
1 41 SER 4 34 20 13 65.0 0.8 .
1 42 GLU 5 15 8 1 12.5 -1.0 >sigma
1 43 LEU 7 72 38 19 50.0 0.3 .
1 44 MET 6 37 26 14 53.8 0.4 .
1 45 GLU 5 36 30 12 40.0 -0.1 .
1 46 SER 4 28 15 8 53.3 0.4 .
1 47 GLU 5 64 35 25 71.4 1.0 >sigma
1 48 ILE 6 109 74 49 66.2 0.8 .
1 49 LYS 7 76 42 28 66.7 0.9 .
1 50 ASP 4 49 17 13 76.5 1.2 >sigma
1 51 LEU 7 65 34 16 47.1 0.2 .
1 52 MET 6 108 65 42 64.6 0.8 .
1 53 ASP 4 41 28 16 57.1 0.5 .
1 54 ALA 3 35 14 9 64.3 0.8 .
1 55 ALA 3 40 19 10 52.6 0.4 .
1 56 ASP 4 56 32 17 53.1 0.4 .
1 57 ILE 6 51 19 15 78.9 1.3 >sigma
1 58 ASP 4 39 12 10 83.3 1.4 >sigma
1 59 LYS 7 52 46 18 39.1 -0.1 .
1 60 SER 4 31 7 6 85.7 1.5 >sigma
1 61 GLY 3 29 17 8 47.1 0.2 .
1 62 THR 4 49 20 14 70.0 1.0 .
1 63 ILE 6 112 77 52 67.5 0.9 .
1 64 ASP 4 44 23 17 73.9 1.1 >sigma
1 65 TYR 6 51 36 21 58.3 0.6 .
1 66 GLY 3 35 16 13 81.3 1.4 >sigma
1 67 GLU 5 67 39 35 89.7 1.7 >sigma
1 68 PHE 7 94 75 38 50.7 0.3 .
1 69 ILE 6 67 42 24 57.1 0.5 .
1 70 ALA 3 37 21 17 81.0 1.4 >sigma
1 71 ALA 3 37 23 13 56.5 0.5 .
1 72 THR 4 44 24 16 66.7 0.9 .
1 73 VAL 5 38 22 12 54.5 0.4 .
1 74 HIS 6 30 21 10 47.6 0.2 .
1 75 LEU 7 26 11 8 72.7 1.1 >sigma
1 76 ASN 6 12 13 4 30.8 -0.4 .
1 77 LYS 7 9 9 2 22.2 -0.7 .
1 78 LEU 7 4 9 3 33.3 -0.3 .
1 79 GLU 5 5 8 3 37.5 -0.2 .
1 80 ARG 7 2 9 1 11.1 -1.1 >sigma
1 81 GLU 5 0 9 0 0.0 -1.5 >sigma
1 82 GLU 5 0 9 0 0.0 -1.5 >sigma
1 83 ASN 6 0 10 0 0.0 -1.5 >sigma
1 84 LEU 7 15 26 5 19.2 -0.8 .
1 85 VAL 5 23 21 9 42.9 0.0 .
1 86 SER 4 14 11 8 72.7 1.1 >sigma
1 87 ALA 3 35 28 14 50.0 0.3 .
1 88 PHE 7 61 38 16 42.1 -0.0 .
1 89 SER 4 38 13 9 69.2 0.9 .
1 90 TYR 6 45 33 16 48.5 0.2 .
1 91 PHE 7 50 42 23 54.8 0.4 .
1 92 ASP 4 39 27 11 40.7 -0.1 .
1 93 LYS 7 33 22 8 36.4 -0.2 .
1 94 ASP 4 16 12 8 66.7 0.9 .
1 95 GLY 3 21 11 7 63.6 0.7 .
1 96 SER 4 18 9 7 77.8 1.2 >sigma
1 97 GLY 3 21 15 9 60.0 0.6 .
1 98 TYR 6 54 26 16 61.5 0.7 .
1 99 ILE 6 96 70 46 65.7 0.8 .
1 100 THR 4 41 23 13 56.5 0.5 .
1 101 LEU 7 68 45 26 57.8 0.5 .
1 102 ASP 4 38 20 14 70.0 1.0 .
1 103 GLU 5 49 32 21 65.6 0.8 .
1 104 ILE 6 102 59 36 61.0 0.7 .
1 105 GLN 7 78 47 28 59.6 0.6 .
1 106 GLN 7 28 16 12 75.0 1.1 >sigma
1 107 ALA 3 27 22 16 72.7 1.1 >sigma
1 108 CYS 4 18 23 6 26.1 -0.6 .
1 109 LYS 7 2 10 0 0.0 -1.5 >sigma
1 110 ASP 4 3 13 1 7.7 -1.2 >sigma
1 111 PHE 7 16 27 3 11.1 -1.1 >sigma
1 112 GLY 3 3 9 1 11.1 -1.1 >sigma
1 113 LEU 7 27 34 10 29.4 -0.5 .
1 114 ASP 4 18 17 3 17.6 -0.9 .
1 115 ASP 4 21 9 5 55.6 0.5 .
1 116 ILE 6 26 11 3 27.3 -0.5 .
1 117 HIS 6 16 15 4 26.7 -0.5 .
1 118 ILE 6 78 62 27 43.5 0.0 .
1 119 ASP 4 39 22 15 68.2 0.9 .
1 120 ASP 4 27 13 10 76.9 1.2 >sigma
1 121 MET 6 74 50 31 62.0 0.7 .
1 122 ILE 6 106 63 40 63.5 0.7 .
1 123 LYS 7 61 32 20 62.5 0.7 .
1 124 GLU 5 45 23 15 65.2 0.8 .
1 125 ILE 6 105 54 33 61.1 0.7 .
1 126 ASP 4 46 25 20 80.0 1.3 >sigma
1 127 GLN 7 41 16 9 56.3 0.5 .
1 128 ASP 4 24 11 8 72.7 1.1 >sigma
1 129 ASN 6 28 15 9 60.0 0.6 .
1 130 ASP 4 24 15 7 46.7 0.2 .
1 131 GLY 3 36 24 11 45.8 0.1 .
1 132 GLN 7 83 50 20 40.0 -0.1 .
1 133 ILE 6 111 76 51 67.1 0.9 .
1 134 ASP 4 62 32 17 53.1 0.4 .
1 135 TYR 6 46 30 15 50.0 0.3 .
1 136 GLY 3 31 16 10 62.5 0.7 .
1 137 GLU 5 68 54 31 57.4 0.5 .
1 138 PHE 7 71 54 27 50.0 0.3 .
1 139 ALA 3 35 23 13 56.5 0.5 .
1 140 ALA 3 43 24 14 58.3 0.6 .
1 141 MET 6 38 32 20 62.5 0.7 .
1 142 MET 6 5 21 2 9.5 -1.2 >sigma
1 143 ARG 7 12 14 5 35.7 -0.2 .
1 144 LYS 7 8 12 4 33.3 -0.3 .
1 145 ARG 7 0 8 0 0.0 -1.5 >sigma
1 146 LYS 7 5 8 0 0.0 -1.5 >sigma
1 147 GLY 3 3 8 3 37.5 -0.2 .
1 148 ASN 6 7 9 4 44.4 0.1 .
1 149 GLY 3 5 7 2 28.6 -0.5 .
1 150 GLY 3 4 9 2 22.2 -0.7 .
1 151 ILE 6 19 13 5 38.5 -0.1 .
1 152 GLY 3 8 10 3 30.0 -0.4 .
1 153 ARG 7 24 28 7 25.0 -0.6 .
1 154 ARG 7 23 13 6 46.2 0.1 .
1 155 THR 4 3 8 1 12.5 -1.0 >sigma
1 156 MET 6 0 8 0 0.0 -1.5 >sigma
1 157 ARG 7 5 11 0 0.0 -1.5 >sigma
1 158 LYS 7 0 11 0 0.0 -1.5 >sigma
1 159 THR 4 0 9 0 0.0 -1.5 >sigma
1 160 LEU 7 0 10 0 0.0 -1.5 >sigma
1 161 ASN 6 0 9 0 0.0 -1.5 >sigma
1 162 LEU 7 0 9 0 0.0 -1.5 >sigma
1 163 ARG 7 0 11 0 0.0 -1.5 >sigma
1 164 ASP 4 0 9 0 0.0 -1.5 >sigma
1 165 ALA 3 0 8 0 0.0 -1.5 >sigma
1 166 LEU 7 0 6 0 0.0 -1.5 >sigma
1 167 GLY 3 0 8 0 0.0 -1.5 >sigma
1 168 LEU 7 0 5 0 0.0 -1.5 >sigma
1 169 VAL 5 0 7 0 0.0 -1.5 >sigma
1 170 ASP 4 0 8 0 0.0 -1.5 >sigma
1 171 ASN 6 0 8 0 0.0 -1.5 >sigma
1 172 GLY 3 0 6 0 0.0 -1.5 >sigma
1 173 SER 4 0 6 0 0.0 -1.5 >sigma
1 174 ASN 6 1 8 0 0.0 -1.5 >sigma
1 175 GLN 7 0 6 0 0.0 -1.5 >sigma
1 176 VAL 5 1 6 0 0.0 -1.5 >sigma
1 177 ILE 6 0 8 0 0.0 -1.5 >sigma
1 178 GLU 5 1 7 0 0.0 -1.5 >sigma
1 179 GLY 3 1 6 0 0.0 -1.5 >sigma
1 180 TYR 6 0 8 0 0.0 -1.5 >sigma
1 181 PHE 7 0 10 0 0.0 -1.5 >sigma
1 182 LYS 7 0 5 0 0.0 -1.5 >sigma
stop_
save_
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