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 |
|
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482102 |
1jsa   |
5332 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jsa
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 24
_NOE_completeness_stats.Residue_count 204
_NOE_completeness_stats.Total_atom_count 3054
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1054
_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 16.7
_NOE_completeness_stats.Constraint_unexpanded_count 858
_NOE_completeness_stats.Constraint_count 860
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2228
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 74
_NOE_completeness_stats.Constraint_intraresidue_count 93
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 693
_NOE_completeness_stats.Constraint_expected_count 2228
_NOE_completeness_stats.Constraint_matched_count 372
_NOE_completeness_stats.Constraint_unmatched_count 321
_NOE_completeness_stats.Constraint_exp_nonobs_count 1856
_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 359 903 270 29.9 0.9 .
medium-range 205 607 97 16.0 0.0 .
long-range 129 718 5 0.7 -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 11 2 0 0 0 0 0 1 0 0 . 1 18.2 18.2
shell 2.00 2.50 142 53 0 11 0 17 1 7 11 0 . 6 37.3 35.9
shell 2.50 3.00 411 127 0 11 0 45 2 10 33 0 . 26 30.9 32.3
shell 3.00 3.50 620 87 0 7 0 15 3 9 34 1 . 18 14.0 22.7
shell 3.50 4.00 1044 103 0 5 1 19 3 5 47 1 . 22 9.9 16.7
shell 4.00 4.50 1495 62 0 3 0 8 3 4 16 1 . 27 4.1 11.7
shell 4.50 5.00 2220 43 0 0 0 0 0 2 13 2 . 26 1.9 8.0
shell 5.00 5.50 2980 32 0 0 0 2 2 2 1 0 . 25 1.1 5.7
shell 5.50 6.00 3421 27 0 0 0 1 0 0 2 1 . 23 0.8 4.3
shell 6.00 6.50 3691 13 0 0 0 0 1 1 2 2 . 7 0.4 3.4
shell 6.50 7.00 4047 15 0 0 0 0 0 1 3 0 . 11 0.4 2.8
shell 7.00 7.50 4390 8 0 0 0 0 1 2 1 0 . 4 0.2 2.3
shell 7.50 8.00 4966 6 0 0 0 0 0 0 1 1 . 4 0.1 2.0
shell 8.00 8.50 5197 14 0 0 0 0 0 1 5 2 . 6 0.3 1.7
shell 8.50 9.00 5436 7 0 0 0 0 0 0 2 0 . 5 0.1 1.5
sums . . 40071 599 0 37 1 107 16 45 171 11 . 211 . .
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 -1.3 >sigma
1 2 ASN 6 0 6 0 0.0 -1.3 >sigma
1 3 SER 4 0 8 0 0.0 -1.3 >sigma
1 4 LYS 7 0 9 0 0.0 -1.3 >sigma
1 5 SER 4 0 9 0 0.0 -1.3 >sigma
1 6 GLY 3 0 8 0 0.0 -1.3 >sigma
1 7 ALA 3 2 6 0 0.0 -1.3 >sigma
1 8 LEU 7 6 43 2 4.7 -0.9 .
1 9 SER 4 9 20 5 25.0 0.5 .
1 10 LYS 7 9 13 4 30.8 0.8 .
1 11 GLU 5 8 18 5 27.8 0.6 .
1 12 ILE 6 11 65 7 10.8 -0.5 .
1 13 LEU 7 22 33 7 21.2 0.2 .
1 14 GLU 5 10 17 6 35.3 1.2 >sigma
1 15 GLU 5 6 21 5 23.8 0.4 .
1 16 LEU 7 9 28 6 21.4 0.2 .
1 17 GLN 7 6 18 4 22.2 0.3 .
1 18 LEU 7 1 11 1 9.1 -0.6 .
1 19 ASN 6 1 9 0 0.0 -1.3 >sigma
1 20 THR 4 2 7 0 0.0 -1.3 >sigma
1 21 LYS 7 2 12 0 0.0 -1.3 >sigma
1 22 PHE 7 2 14 0 0.0 -1.3 >sigma
1 23 THR 4 6 19 2 10.5 -0.5 .
1 24 GLU 5 7 25 4 16.0 -0.2 .
1 25 GLU 5 4 17 2 11.8 -0.5 .
1 26 GLU 5 4 21 2 9.5 -0.6 .
1 27 LEU 7 11 40 6 15.0 -0.2 .
1 28 SER 4 7 12 4 33.3 1.0 >sigma
1 29 SER 4 7 12 6 50.0 2.2 >sigma
1 30 TRP 10 8 47 8 17.0 -0.1 .
1 31 TYR 6 8 28 4 14.3 -0.3 .
1 32 GLN 7 9 21 4 19.0 0.0 .
1 33 SER 4 11 18 9 50.0 2.2 >sigma
1 34 PHE 7 9 40 8 20.0 0.1 .
1 35 LEU 7 12 26 6 23.1 0.3 .
1 36 LYS 7 20 18 8 44.4 1.8 >sigma
1 37 GLU 5 10 12 7 58.3 2.7 >sigma
1 38 CYS 4 7 13 4 30.8 0.8 .
1 39 PRO 5 2 8 0 0.0 -1.3 >sigma
1 40 SER 4 3 8 1 12.5 -0.4 .
1 41 GLY 3 2 9 2 22.2 0.3 .
1 42 ARG 7 4 19 1 5.3 -0.9 .
1 43 ILE 6 10 38 1 2.6 -1.1 >sigma
1 44 THR 4 11 20 2 10.0 -0.6 .
1 45 ARG 7 8 23 3 13.0 -0.4 .
1 46 GLN 7 6 16 3 18.8 0.0 .
1 47 GLU 5 4 26 4 15.4 -0.2 .
1 48 PHE 7 9 54 7 13.0 -0.4 .
1 49 GLN 7 12 24 7 29.2 0.7 .
1 50 THR 4 12 20 9 45.0 1.8 >sigma
1 51 ILE 6 13 35 12 34.3 1.1 >sigma
1 52 TYR 6 13 47 10 21.3 0.2 .
1 53 SER 4 8 13 4 30.8 0.8 .
1 54 LYS 7 6 11 5 45.5 1.9 >sigma
1 55 PHE 7 6 21 6 28.6 0.7 .
1 56 PHE 7 4 31 3 9.7 -0.6 .
1 57 PRO 5 4 10 0 0.0 -1.3 >sigma
1 58 GLU 5 1 10 1 10.0 -0.6 .
1 59 ALA 3 4 20 3 15.0 -0.2 .
1 60 ASP 4 15 10 2 20.0 0.1 .
1 61 PRO 5 9 46 3 6.5 -0.8 .
1 62 LYS 7 12 16 1 6.3 -0.8 .
1 63 ALA 3 11 22 8 36.4 1.2 >sigma
1 64 TYR 6 14 50 9 18.0 -0.0 .
1 65 ALA 3 10 35 5 14.3 -0.3 .
1 66 GLN 7 12 25 8 32.0 0.9 .
1 67 HIS 6 11 33 7 21.2 0.2 .
1 68 VAL 5 12 33 7 21.2 0.2 .
1 69 PHE 7 6 54 4 7.4 -0.8 .
1 70 ARG 7 15 20 4 20.0 0.1 .
1 71 SER 4 10 24 5 20.8 0.2 .
1 72 PHE 7 6 31 3 9.7 -0.6 .
1 73 ASP 4 5 23 5 21.7 0.2 .
1 74 ALA 3 8 11 5 45.5 1.9 >sigma
1 75 ASN 6 10 10 6 60.0 2.8 >sigma
1 76 SER 4 7 5 5 100.0 5.6 >sigma
1 77 ASP 4 6 12 6 50.0 2.2 >sigma
1 78 GLY 3 4 8 4 50.0 2.2 >sigma
1 79 THR 4 4 26 3 11.5 -0.5 .
1 80 LEU 7 7 54 2 3.7 -1.0 >sigma
1 81 ASP 4 6 19 2 10.5 -0.5 .
1 82 PHE 7 9 40 3 7.5 -0.7 .
1 83 LYS 7 9 42 7 16.7 -0.1 .
1 84 GLU 5 14 38 9 23.7 0.4 .
1 85 TYR 6 5 44 5 11.4 -0.5 .
1 86 VAL 5 9 53 7 13.2 -0.4 .
1 87 ILE 6 13 45 7 15.6 -0.2 .
1 88 ALA 3 5 26 4 15.4 -0.2 .
1 89 LEU 7 7 41 6 14.6 -0.3 .
1 90 HIS 6 6 21 4 19.0 0.0 .
1 91 MET 6 3 24 3 12.5 -0.4 .
1 92 THR 4 3 15 3 20.0 0.1 .
1 93 SER 4 2 11 2 18.2 -0.0 .
1 94 ALA 3 2 13 2 15.4 -0.2 .
1 95 GLY 3 1 5 1 20.0 0.1 .
1 96 LYS 7 0 7 0 0.0 -1.3 >sigma
1 97 THR 4 0 9 0 0.0 -1.3 >sigma
1 98 ASN 6 0 8 0 0.0 -1.3 >sigma
1 99 GLN 7 0 10 0 0.0 -1.3 >sigma
1 100 LYS 7 0 14 0 0.0 -1.3 >sigma
1 101 LEU 7 0 28 0 0.0 -1.3 >sigma
1 102 GLU 5 3 21 1 4.8 -0.9 .
1 103 TRP 10 2 21 2 9.5 -0.6 .
1 104 ALA 3 4 21 3 14.3 -0.3 .
1 105 PHE 7 9 60 6 10.0 -0.6 .
1 106 SER 4 8 16 8 50.0 2.2 >sigma
1 107 LEU 7 9 44 7 15.9 -0.2 .
1 108 TYR 6 17 51 5 9.8 -0.6 .
1 109 ASP 4 8 21 4 19.0 0.0 .
1 110 VAL 5 9 33 4 12.1 -0.4 .
1 111 ASP 4 4 13 3 23.1 0.3 .
1 112 GLY 3 2 9 2 22.2 0.3 .
1 113 ASN 6 3 10 3 30.0 0.8 .
1 114 GLY 3 4 11 4 36.4 1.2 >sigma
1 115 THR 4 5 31 3 9.7 -0.6 .
1 116 ILE 6 21 52 5 9.6 -0.6 .
1 117 SER 4 9 22 3 13.6 -0.3 .
1 118 LYS 7 6 13 3 23.1 0.3 .
1 119 ASN 6 5 16 5 31.3 0.9 .
1 120 GLU 5 8 36 7 19.4 0.1 .
1 121 VAL 5 8 50 5 10.0 -0.6 .
1 122 LEU 7 6 34 5 14.7 -0.3 .
1 123 GLU 5 9 26 7 26.9 0.6 .
1 124 ILE 6 7 52 6 11.5 -0.5 .
1 125 VAL 5 14 55 11 20.0 0.1 .
1 126 THR 4 19 31 10 32.3 0.9 .
1 127 ALA 3 9 27 7 25.9 0.5 .
1 128 ILE 6 17 34 8 23.5 0.4 .
1 129 PHE 7 14 44 8 18.2 -0.0 .
1 130 LYS 7 22 26 8 30.8 0.8 .
1 131 MET 6 15 49 10 20.4 0.1 .
1 132 ILE 6 15 34 6 17.6 -0.1 .
1 133 SER 4 4 14 0 0.0 -1.3 >sigma
1 134 PRO 5 2 13 0 0.0 -1.3 >sigma
1 135 GLU 5 5 13 0 0.0 -1.3 >sigma
1 136 ASP 4 6 21 3 14.3 -0.3 .
1 137 THR 4 9 29 6 20.7 0.2 .
1 138 LYS 7 13 9 5 55.6 2.5 >sigma
1 139 HIS 6 5 14 2 14.3 -0.3 .
1 140 LEU 7 2 28 0 0.0 -1.3 >sigma
1 141 PRO 5 6 11 0 0.0 -1.3 >sigma
1 142 GLU 5 2 10 2 20.0 0.1 .
1 143 ASP 4 7 11 5 45.5 1.9 >sigma
1 144 GLU 5 5 20 4 20.0 0.1 .
1 145 ASN 6 4 14 3 21.4 0.2 .
1 146 THR 4 6 23 2 8.7 -0.7 .
1 147 PRO 5 5 34 0 0.0 -1.3 >sigma
1 148 GLU 5 12 18 3 16.7 -0.1 .
1 149 LYS 7 5 30 3 10.0 -0.6 .
1 150 ARG 7 5 33 3 9.1 -0.6 .
1 151 ALA 3 12 33 8 24.2 0.4 .
1 152 GLU 5 14 12 5 41.7 1.6 >sigma
1 153 LYS 7 7 18 7 38.9 1.4 >sigma
1 154 ILE 6 8 44 6 13.6 -0.3 .
1 155 TRP 10 16 39 4 10.3 -0.6 .
1 156 GLY 3 3 14 2 14.3 -0.3 .
1 157 PHE 7 3 20 2 10.0 -0.6 .
1 158 PHE 7 11 42 7 16.7 -0.1 .
1 159 GLY 3 4 10 3 30.0 0.8 .
1 160 LYS 7 4 40 2 5.0 -0.9 .
1 161 LYS 7 13 11 3 27.3 0.6 .
1 162 ASP 4 4 10 2 20.0 0.1 .
1 163 ASP 4 2 6 0 0.0 -1.3 >sigma
1 164 ASP 4 6 18 2 11.1 -0.5 .
1 165 LYS 7 18 19 4 21.1 0.2 .
1 166 LEU 7 17 58 6 10.3 -0.6 .
1 167 THR 4 14 23 4 17.4 -0.1 .
1 168 GLU 5 14 25 4 16.0 -0.2 .
1 169 LYS 7 6 18 3 16.7 -0.1 .
1 170 GLU 5 5 27 5 18.5 0.0 .
1 171 PHE 7 9 51 5 9.8 -0.6 .
1 172 ILE 6 12 40 6 15.0 -0.2 .
1 173 GLU 5 15 26 9 34.6 1.1 >sigma
1 174 GLY 3 5 13 3 23.1 0.3 .
1 175 THR 4 4 25 2 8.0 -0.7 .
1 176 LEU 7 6 15 4 26.7 0.6 .
1 177 ALA 3 5 12 4 33.3 1.0 >sigma
1 178 ASN 6 8 19 5 26.3 0.5 .
1 179 LYS 7 8 9 2 22.2 0.3 .
1 180 GLU 5 1 15 1 6.7 -0.8 .
1 181 ILE 6 6 48 4 8.3 -0.7 .
1 182 LEU 7 20 16 6 37.5 1.3 >sigma
1 183 ARG 7 8 14 5 35.7 1.2 >sigma
1 184 LEU 7 6 18 4 22.2 0.3 .
1 185 ILE 6 5 33 3 9.1 -0.6 .
1 186 GLN 7 7 13 1 7.7 -0.7 .
1 187 PHE 7 5 19 2 10.5 -0.5 .
1 188 GLU 5 5 5 2 40.0 1.5 >sigma
stop_
save_
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