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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531908 |
2loy   |
16833 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2loy
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 189
_NOE_completeness_stats.Total_atom_count 2902
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1004
_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 19.1
_NOE_completeness_stats.Constraint_unexpanded_count 1084
_NOE_completeness_stats.Constraint_count 1084
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2081
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 126
_NOE_completeness_stats.Constraint_intraresidue_count 95
_NOE_completeness_stats.Constraint_surplus_count 11
_NOE_completeness_stats.Constraint_observed_count 852
_NOE_completeness_stats.Constraint_expected_count 2071
_NOE_completeness_stats.Constraint_matched_count 395
_NOE_completeness_stats.Constraint_unmatched_count 457
_NOE_completeness_stats.Constraint_exp_nonobs_count 1676
_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 278 729 166 22.8 0.8 .
medium-range 246 464 62 13.4 -0.9 .
long-range 328 878 167 19.0 0.1 .
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 17 4 0 0 1 1 1 1 0 0 . 0 23.5 23.5
shell 2.00 2.50 189 44 0 0 9 13 14 6 2 0 . 0 23.3 23.3
shell 2.50 3.00 351 107 0 0 15 52 25 11 3 1 . 0 30.5 27.8
shell 3.00 3.50 536 93 0 0 1 30 30 20 11 0 . 1 17.4 22.7
shell 3.50 4.00 978 147 0 0 1 9 51 57 24 4 . 1 15.0 19.1
shell 4.00 4.50 1491 189 0 0 0 1 18 91 64 9 . 6 12.7 16.4
shell 4.50 5.00 2152 155 0 0 0 0 0 21 66 49 . 19 7.2 12.9
shell 5.00 5.50 2796 74 0 0 0 0 1 0 19 34 . 20 2.6 9.6
shell 5.50 6.00 3292 30 0 0 0 0 0 0 1 10 . 19 0.9 7.1
shell 6.00 6.50 3673 9 0 0 0 0 0 0 0 0 . 9 0.2 5.5
shell 6.50 7.00 4075 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 7.00 7.50 4281 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 7.50 8.00 4754 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
shell 8.00 8.50 5096 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
shell 8.50 9.00 5467 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
sums . . 39148 852 0 0 27 106 140 207 190 107 . 75 . .
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 0 5 0 0.0 -1.8 >sigma
1 2 LEU 7 9 25 4 16.0 -0.3 .
1 3 ILE 6 5 37 3 8.1 -1.0 >sigma
1 4 TYR 6 7 18 1 5.6 -1.3 >sigma
1 5 LYS 7 5 31 2 6.5 -1.2 >sigma
1 6 ASP 4 5 31 4 12.9 -0.6 .
1 7 ILE 6 8 25 4 16.0 -0.3 .
1 8 PHE 7 10 30 6 20.0 0.1 .
1 9 THR 4 4 11 2 18.2 -0.1 .
1 10 ASP 4 4 17 4 23.5 0.4 .
1 11 ASP 4 4 8 1 12.5 -0.6 .
1 12 GLU 5 1 8 1 12.5 -0.6 .
1 13 LEU 7 13 31 11 35.5 1.5 >sigma
1 14 SER 4 6 16 4 25.0 0.5 .
1 15 SER 4 3 17 1 5.9 -1.2 >sigma
1 16 ASP 4 3 12 1 8.3 -1.0 .
1 17 SER 4 3 7 1 14.3 -0.4 .
1 18 PHE 7 7 26 4 15.4 -0.3 .
1 19 PRO 5 0 10 0 0.0 -1.8 >sigma
1 20 MET 6 1 16 0 0.0 -1.8 >sigma
1 21 LYS 7 4 15 2 13.3 -0.5 .
1 22 LEU 7 20 35 8 22.9 0.3 .
1 23 VAL 5 20 27 9 33.3 1.3 >sigma
1 24 ASP 4 6 16 3 18.8 -0.0 .
1 25 ASP 4 6 11 4 36.4 1.6 >sigma
1 26 LEU 7 28 55 13 23.6 0.4 .
1 27 VAL 5 34 48 14 29.2 0.9 .
1 28 TYR 6 19 33 8 24.2 0.5 .
1 29 GLU 5 9 25 5 20.0 0.1 .
1 30 PHE 7 10 38 4 10.5 -0.8 .
1 31 LYS 7 5 11 0 0.0 -1.8 >sigma
1 32 GLY 3 5 18 1 5.6 -1.3 >sigma
1 33 LYS 7 7 22 2 9.1 -0.9 .
1 34 HIS 6 4 20 0 0.0 -1.8 >sigma
1 35 VAL 5 31 40 11 27.5 0.8 .
1 36 VAL 5 22 38 7 18.4 -0.1 .
1 37 ARG 7 8 20 2 10.0 -0.8 .
1 38 LYS 7 3 12 1 8.3 -1.0 .
1 39 GLU 5 2 8 1 12.5 -0.6 .
1 40 GLY 3 3 8 2 25.0 0.5 .
1 41 GLU 5 4 10 2 20.0 0.1 .
1 42 ILE 6 10 26 7 26.9 0.7 .
1 43 VAL 5 2 12 2 16.7 -0.2 .
1 44 LEU 7 13 31 7 22.6 0.3 .
1 45 ALA 3 5 9 3 33.3 1.3 >sigma
1 46 GLY 3 2 6 1 16.7 -0.2 .
1 47 SER 4 1 6 1 16.7 -0.2 .
1 48 ASN 6 0 7 0 0.0 -1.8 >sigma
1 49 PRO 5 0 6 0 0.0 -1.8 >sigma
1 50 SER 4 1 4 1 25.0 0.5 .
1 51 ALA 3 2 5 2 40.0 1.9 >sigma
1 52 GLU 5 2 7 2 28.6 0.9 .
1 53 GLU 5 2 8 2 25.0 0.5 .
1 54 GLY 3 2 7 2 28.6 0.9 .
1 55 ALA 3 2 6 2 33.3 1.3 >sigma
1 56 GLU 5 2 6 2 33.3 1.3 >sigma
1 57 ASP 4 1 7 1 14.3 -0.4 .
1 58 ASP 4 1 6 1 16.7 -0.2 .
1 59 GLY 3 2 5 2 40.0 1.9 >sigma
1 60 SER 4 2 7 2 28.6 0.9 .
1 61 ASP 4 2 8 2 25.0 0.5 .
1 62 GLU 5 4 8 2 25.0 0.5 .
1 63 HIS 6 3 7 3 42.9 2.2 >sigma
1 64 VAL 5 11 14 5 35.7 1.5 >sigma
1 65 GLU 5 5 13 4 30.8 1.1 >sigma
1 66 ARG 7 8 19 3 15.8 -0.3 .
1 67 GLY 3 10 15 4 26.7 0.7 .
1 68 ILE 6 18 63 8 12.7 -0.6 .
1 69 ASP 4 11 29 6 20.7 0.1 .
1 70 ILE 6 19 63 11 17.5 -0.1 .
1 71 VAL 5 44 56 19 33.9 1.4 >sigma
1 72 LEU 7 35 49 14 28.6 0.9 .
1 73 ASN 6 13 13 5 38.5 1.8 >sigma
1 74 HIS 6 9 16 2 12.5 -0.6 .
1 75 LYS 7 7 11 3 27.3 0.8 .
1 76 LEU 7 32 53 12 22.6 0.3 .
1 77 VAL 5 17 24 9 37.5 1.7 >sigma
1 78 GLU 5 8 17 3 17.6 -0.1 .
1 79 MET 6 4 28 2 7.1 -1.1 >sigma
1 80 ASN 6 5 20 1 5.0 -1.3 >sigma
1 81 CYS 4 2 18 1 5.6 -1.3 >sigma
1 82 TYR 6 5 18 3 16.7 -0.2 .
1 83 GLU 5 5 12 2 16.7 -0.2 .
1 84 ASP 4 5 21 3 14.3 -0.4 .
1 85 ALA 3 4 12 2 16.7 -0.2 .
1 86 SER 4 5 12 2 16.7 -0.2 .
1 87 MET 6 7 16 2 12.5 -0.6 .
1 88 PHE 7 10 47 4 8.5 -1.0 .
1 89 LYS 7 8 17 4 23.5 0.4 .
1 90 ALA 3 5 14 2 14.3 -0.4 .
1 91 TYR 6 8 29 3 10.3 -0.8 .
1 92 ILE 6 13 47 5 10.6 -0.8 .
1 93 LYS 7 3 15 1 6.7 -1.1 >sigma
1 94 LYS 7 6 16 2 12.5 -0.6 .
1 95 PHE 7 25 55 14 25.5 0.6 .
1 96 MET 6 11 32 5 15.6 -0.3 .
1 97 LYS 7 9 16 2 12.5 -0.6 .
1 98 ASN 6 9 23 3 13.0 -0.6 .
1 99 VAL 5 31 53 16 30.2 1.0 >sigma
1 100 ILE 6 13 50 4 8.0 -1.0 >sigma
1 101 ASP 4 6 15 2 13.3 -0.5 .
1 102 HIS 6 5 16 3 18.8 -0.0 .
1 103 MET 6 8 32 2 6.3 -1.2 >sigma
1 104 GLU 5 6 28 3 10.7 -0.8 .
1 105 LYS 7 6 13 3 23.1 0.4 .
1 106 ASN 6 7 10 2 20.0 0.1 .
1 107 ASN 6 5 16 3 18.8 -0.0 .
1 108 ARG 7 6 10 2 20.0 0.1 .
1 109 ASP 4 6 12 3 25.0 0.5 .
1 110 LYS 7 5 14 4 28.6 0.9 .
1 111 ALA 3 3 13 2 15.4 -0.3 .
1 112 ASP 4 7 18 4 22.2 0.3 .
1 113 VAL 5 24 44 7 15.9 -0.3 .
1 114 ASP 4 7 21 3 14.3 -0.4 .
1 115 ALA 3 8 13 2 15.4 -0.3 .
1 116 PHE 7 30 56 14 25.0 0.5 .
1 117 LYS 7 12 35 5 14.3 -0.4 .
1 118 LYS 7 9 17 2 11.8 -0.7 .
1 119 LYS 7 6 26 2 7.7 -1.1 >sigma
1 120 ILE 6 26 60 14 23.3 0.4 .
1 121 GLN 7 14 25 6 24.0 0.5 .
1 122 GLY 3 9 13 2 15.4 -0.3 .
1 123 TRP 10 15 39 7 17.9 -0.1 .
1 124 VAL 5 35 45 12 26.7 0.7 .
1 125 VAL 5 24 27 12 44.4 2.3 >sigma
1 126 SER 4 9 13 4 30.8 1.1 >sigma
1 127 LEU 7 27 46 14 30.4 1.1 >sigma
1 128 LEU 7 25 37 7 18.9 -0.0 .
1 129 ALA 3 8 16 1 6.3 -1.2 >sigma
1 130 LYS 7 3 9 1 11.1 -0.7 .
1 131 ASP 4 6 12 3 25.0 0.5 .
1 132 ARG 7 7 15 4 26.7 0.7 .
1 133 PHE 7 15 35 8 22.9 0.3 .
1 134 LYS 7 8 10 4 40.0 1.9 >sigma
1 135 ASN 6 7 7 2 28.6 0.9 .
1 136 LEU 7 21 46 12 26.1 0.6 .
1 137 ALA 3 4 17 2 11.8 -0.7 .
1 138 PHE 7 6 54 2 3.7 -1.4 >sigma
1 139 PHE 7 36 62 20 32.3 1.2 >sigma
1 140 ILE 6 18 39 8 20.5 0.1 .
1 141 GLY 3 6 17 1 5.9 -1.2 >sigma
1 142 GLU 5 5 16 4 25.0 0.5 .
1 143 ARG 7 3 14 2 14.3 -0.4 .
1 144 ALA 3 6 22 2 9.1 -0.9 .
1 145 ALA 3 7 20 4 20.0 0.1 .
1 146 GLU 5 5 12 2 16.7 -0.2 .
1 147 GLY 3 3 10 2 20.0 0.1 .
1 148 ALA 3 4 10 2 20.0 0.1 .
1 149 GLU 5 3 9 2 22.2 0.3 .
1 150 ASN 6 2 8 2 25.0 0.5 .
1 151 GLY 3 2 10 1 10.0 -0.8 .
1 152 GLN 7 8 29 5 17.2 -0.2 .
1 153 VAL 5 19 39 6 15.4 -0.3 .
1 154 ALA 3 10 29 3 10.3 -0.8 .
1 155 ILE 6 19 51 7 13.7 -0.5 .
1 156 ILE 6 23 65 13 20.0 0.1 .
1 157 GLU 5 5 23 3 13.0 -0.6 .
1 158 TYR 6 5 16 2 12.5 -0.6 .
1 159 ARG 7 8 18 4 22.2 0.3 .
1 160 ASP 4 4 9 0 0.0 -1.8 >sigma
1 161 VAL 5 14 20 8 40.0 1.9 >sigma
1 162 ASP 4 5 5 2 40.0 1.9 >sigma
1 163 GLY 3 5 6 3 50.0 2.9 >sigma
1 164 THR 4 7 11 3 27.3 0.8 .
1 165 GLU 5 2 9 0 0.0 -1.8 >sigma
1 166 VAL 5 10 27 6 22.2 0.3 .
1 167 PRO 5 0 42 0 0.0 -1.8 >sigma
1 168 THR 4 2 22 2 9.1 -0.9 .
1 169 LEU 7 29 58 15 25.9 0.6 .
1 170 MET 6 8 32 3 9.4 -0.9 .
1 171 LEU 7 26 52 14 26.9 0.7 .
1 172 VAL 5 33 55 22 40.0 1.9 >sigma
1 173 LYS 7 11 23 4 17.4 -0.2 .
1 174 GLU 5 9 35 6 17.1 -0.2 .
1 175 ALA 3 8 30 5 16.7 -0.2 .
1 176 ILE 6 19 41 10 24.4 0.5 .
1 177 ILE 6 6 25 3 12.0 -0.7 .
1 178 GLU 5 4 10 1 10.0 -0.8 .
1 179 GLU 5 5 17 1 5.9 -1.2 >sigma
1 180 LYS 7 4 19 0 0.0 -1.8 >sigma
1 181 CYS 4 5 7 4 57.1 3.5 >sigma
1 182 LEU 7 5 17 5 29.4 1.0 .
1 183 GLU 5 2 5 2 40.0 1.9 >sigma
stop_
save_
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