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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653459 |
7jxg   |
50269 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_7jxg
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 6
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 2972
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1036
_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 603
_NOE_completeness_stats.Constraint_count 603
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2180
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 82
_NOE_completeness_stats.Constraint_intraresidue_count 6
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 512
_NOE_completeness_stats.Constraint_expected_count 2177
_NOE_completeness_stats.Constraint_matched_count 364
_NOE_completeness_stats.Constraint_unmatched_count 148
_NOE_completeness_stats.Constraint_exp_nonobs_count 1813
_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 196 718 171 23.8 1.0 >sigma
medium-range 102 492 60 12.2 -0.6 .
long-range 214 967 133 13.8 -0.4 .
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 26 9 0 0 7 0 2 0 0 0 . 0 34.6 34.6
shell 2.00 2.50 188 72 0 0 53 0 19 0 0 0 . 0 38.3 37.9
shell 2.50 3.00 328 94 0 0 42 0 31 0 21 0 . 0 28.7 32.3
shell 3.00 3.50 604 93 0 0 22 0 38 0 33 0 . 0 15.4 23.4
shell 3.50 4.00 1031 96 0 0 5 0 46 0 45 0 . 0 9.3 16.7
shell 4.00 4.50 1690 72 0 0 0 0 29 0 43 0 . 0 4.3 11.3
shell 4.50 5.00 2252 38 0 0 0 0 2 0 36 0 . 0 1.7 7.7
shell 5.00 5.50 2911 29 0 0 0 0 1 0 28 0 . 0 1.0 5.6
shell 5.50 6.00 3418 7 0 0 0 0 0 0 7 0 . 0 0.2 4.1
shell 6.00 6.50 3949 2 0 0 0 0 0 0 1 0 . 1 0.1 3.1
shell 6.50 7.00 4210 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
shell 7.00 7.50 4530 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0
shell 7.50 8.00 5121 0 0 0 0 0 0 0 0 0 . 0 0.0 1.7
shell 8.00 8.50 5578 0 0 0 0 0 0 0 0 0 . 0 0.0 1.4
shell 8.50 9.00 5924 0 0 0 0 0 0 0 0 0 . 0 0.0 1.2
sums . . 41760 512 0 0 129 0 168 0 214 0 . 1 . .
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 4 0 0.0 -1.2 >sigma
1 2 VAL 5 18 31 11 35.5 1.3 >sigma
1 3 GLN 7 3 14 3 21.4 0.3 .
1 4 ALA 3 15 29 13 44.8 2.0 >sigma
1 5 TRP 10 19 57 10 17.5 0.0 .
1 6 TYR 6 14 40 9 22.5 0.4 .
1 7 MET 6 7 25 6 24.0 0.5 .
1 8 ASP 4 2 15 2 13.3 -0.3 .
1 9 ASP 4 3 9 3 33.3 1.1 >sigma
1 10 ALA 3 7 19 5 26.3 0.6 .
1 11 PRO 5 5 8 5 62.5 3.2 >sigma
1 12 GLY 3 6 6 4 66.7 3.5 >sigma
1 13 ASP 4 1 13 1 7.7 -0.7 .
1 14 PRO 5 2 8 2 25.0 0.6 .
1 15 ARG 7 3 13 3 23.1 0.4 .
1 16 GLN 7 1 17 1 5.9 -0.8 .
1 17 PRO 5 6 28 3 10.7 -0.5 .
1 18 HIS 6 8 21 6 28.6 0.8 .
1 19 ARG 7 9 44 8 18.2 0.1 .
1 20 PRO 5 4 16 3 18.8 0.1 .
1 21 ASP 4 4 6 3 50.0 2.3 >sigma
1 22 PRO 5 2 5 2 40.0 1.6 >sigma
1 23 GLY 3 5 16 4 25.0 0.6 .
1 24 ARG 7 7 20 2 10.0 -0.5 .
1 25 PRO 5 8 19 4 21.1 0.3 .
1 26 VAL 5 18 48 11 22.9 0.4 .
1 27 GLY 3 9 15 5 33.3 1.1 >sigma
1 28 LEU 7 13 34 11 32.4 1.1 >sigma
1 29 GLU 5 5 17 5 29.4 0.9 .
1 30 GLN 7 7 22 6 27.3 0.7 .
1 31 LEU 7 27 63 21 33.3 1.1 >sigma
1 32 ARG 7 9 24 8 33.3 1.1 >sigma
1 33 ARG 7 7 14 5 35.7 1.3 >sigma
1 34 LEU 7 9 40 9 22.5 0.4 .
1 35 GLY 3 7 13 7 53.8 2.6 >sigma
1 36 VAL 5 13 45 11 24.4 0.5 .
1 37 LEU 7 14 30 11 36.7 1.4 >sigma
1 38 TYR 6 13 22 7 31.8 1.0 >sigma
1 39 TRP 10 20 37 13 35.1 1.3 >sigma
1 40 LYS 7 4 7 3 42.9 1.8 >sigma
1 41 LEU 7 16 37 7 18.9 0.1 .
1 42 ASP 4 4 24 2 8.3 -0.6 .
1 43 ALA 3 14 26 10 38.5 1.5 >sigma
1 44 ASP 4 8 11 6 54.5 2.6 >sigma
1 45 LYS 7 3 32 3 9.4 -0.6 .
1 46 TYR 6 19 46 12 26.1 0.6 .
1 47 GLU 5 8 12 5 41.7 1.7 >sigma
1 48 ASN 6 5 14 5 35.7 1.3 >sigma
1 49 ASP 4 8 22 7 31.8 1.0 >sigma
1 50 PRO 5 9 12 6 50.0 2.3 >sigma
1 51 GLU 5 6 26 6 23.1 0.4 .
1 52 LEU 7 16 48 9 18.8 0.1 .
1 53 GLU 5 6 23 6 26.1 0.6 .
1 54 LYS 7 9 24 6 25.0 0.6 .
1 55 ILE 6 21 43 14 32.6 1.1 >sigma
1 56 ARG 7 10 55 9 16.4 -0.1 .
1 57 ARG 7 5 17 3 17.6 0.0 .
1 58 GLU 5 1 18 1 5.6 -0.8 .
1 59 ARG 7 9 28 5 17.9 0.0 .
1 60 ASN 6 7 9 4 44.4 1.9 >sigma
1 61 TYR 6 13 51 9 17.6 0.0 .
1 62 SER 4 8 12 6 50.0 2.3 >sigma
1 63 TRP 10 13 24 6 25.0 0.6 .
1 64 MET 6 10 38 7 18.4 0.1 .
1 65 ASP 4 7 18 4 22.2 0.4 .
1 66 ILE 6 8 38 6 15.8 -0.1 .
1 67 ILE 6 8 23 6 26.1 0.6 .
1 68 THR 4 5 27 4 14.8 -0.2 .
1 69 ILE 6 10 41 8 19.5 0.2 .
1 70 CYS 4 8 28 5 17.9 0.0 .
1 71 LYS 7 3 24 3 12.5 -0.3 .
1 72 ASP 4 2 12 2 16.7 -0.0 .
1 73 LYS 7 2 17 2 11.8 -0.4 .
1 74 LEU 7 8 40 5 12.5 -0.3 .
1 75 PRO 5 2 11 1 9.1 -0.6 .
1 76 ASN 6 5 15 2 13.3 -0.3 .
1 77 TYR 6 13 43 10 23.3 0.4 .
1 78 GLU 5 5 23 5 21.7 0.3 .
1 79 GLU 5 4 25 3 12.0 -0.4 .
1 80 LYS 7 11 46 7 15.2 -0.1 .
1 81 ILE 6 15 37 11 29.7 0.9 .
1 82 LYS 7 6 26 4 15.4 -0.1 .
1 83 MET 6 12 30 6 20.0 0.2 .
1 84 PHE 7 4 30 3 10.0 -0.5 .
1 85 TYR 6 3 29 1 3.4 -1.0 .
1 86 GLU 5 2 14 2 14.3 -0.2 .
1 87 GLU 5 1 17 1 5.9 -0.8 .
1 88 HIS 6 0 19 0 0.0 -1.2 >sigma
1 89 LEU 7 0 31 0 0.0 -1.2 >sigma
1 90 HIS 6 1 26 1 3.8 -0.9 .
1 91 LEU 7 1 10 1 10.0 -0.5 .
1 92 ASP 4 0 12 0 0.0 -1.2 >sigma
1 93 ASP 4 0 13 0 0.0 -1.2 >sigma
1 94 GLU 5 0 16 0 0.0 -1.2 >sigma
1 95 ILE 6 6 38 4 10.5 -0.5 .
1 96 ARG 7 2 36 2 5.6 -0.8 .
1 97 TYR 6 11 59 7 11.9 -0.4 .
1 98 ILE 6 8 54 7 13.0 -0.3 .
1 99 LEU 7 20 52 14 26.9 0.7 .
1 100 ASP 4 8 26 6 23.1 0.4 .
1 101 GLY 3 8 14 2 14.3 -0.2 .
1 102 SER 4 5 22 3 13.6 -0.3 .
1 103 GLY 3 5 13 2 15.4 -0.1 .
1 104 TYR 6 6 19 4 21.1 0.3 .
1 105 PHE 7 6 39 5 12.8 -0.3 .
1 106 ASP 4 3 13 3 23.1 0.4 .
1 107 VAL 5 5 37 4 10.8 -0.5 .
1 108 ARG 7 1 30 1 3.3 -1.0 .
1 109 ASP 4 5 20 5 25.0 0.6 .
1 110 LYS 7 4 10 3 30.0 0.9 .
1 111 GLU 5 4 19 4 21.1 0.3 .
1 112 ASP 4 4 11 3 27.3 0.7 .
1 113 GLN 7 4 27 4 14.8 -0.2 .
1 114 TRP 10 2 21 2 9.5 -0.5 .
1 115 ILE 6 13 55 10 18.2 0.1 .
1 116 ARG 7 5 24 4 16.7 -0.0 .
1 117 ILE 6 8 46 6 13.0 -0.3 .
1 118 PHE 7 5 31 3 9.7 -0.5 .
1 119 MET 6 2 32 2 6.3 -0.8 .
1 120 GLU 5 0 17 0 0.0 -1.2 >sigma
1 121 LYS 7 5 17 0 0.0 -1.2 >sigma
1 122 GLY 3 3 19 1 5.3 -0.8 .
1 123 ASP 4 4 16 2 12.5 -0.3 .
1 124 MET 6 8 52 6 11.5 -0.4 .
1 125 VAL 5 7 36 5 13.9 -0.2 .
1 126 THR 4 12 35 8 22.9 0.4 .
1 127 LEU 7 5 38 4 10.5 -0.5 .
1 128 PRO 5 0 28 0 0.0 -1.2 >sigma
1 129 ALA 3 0 17 0 0.0 -1.2 >sigma
1 130 GLY 3 0 12 0 0.0 -1.2 >sigma
1 131 ILE 6 2 30 2 6.7 -0.7 .
1 132 TYR 6 0 32 0 0.0 -1.2 >sigma
1 133 HIS 6 0 17 0 0.0 -1.2 >sigma
1 134 ARG 7 0 23 0 0.0 -1.2 >sigma
1 135 PHE 7 0 31 0 0.0 -1.2 >sigma
1 136 THR 4 1 22 1 4.5 -0.9 .
1 137 VAL 5 5 37 3 8.1 -0.6 .
1 138 ASP 4 0 13 0 0.0 -1.2 >sigma
1 139 GLU 5 3 12 3 25.0 0.6 .
1 140 LYS 7 3 25 3 12.0 -0.4 .
1 141 ASN 6 7 13 6 46.2 2.1 >sigma
1 142 TYR 6 10 20 5 25.0 0.6 .
1 143 THR 4 9 37 7 18.9 0.1 .
1 144 LYS 7 2 42 2 4.8 -0.9 .
1 145 ALA 3 10 25 8 32.0 1.0 >sigma
1 146 MET 6 14 50 11 22.0 0.3 .
1 147 ARG 7 2 22 1 4.5 -0.9 .
1 148 LEU 7 7 51 5 9.8 -0.5 .
1 149 PHE 7 6 15 5 33.3 1.1 >sigma
1 150 VAL 5 4 18 2 11.1 -0.4 .
1 151 GLY 3 2 5 0 0.0 -1.2 >sigma
1 152 GLU 5 0 7 0 0.0 -1.2 >sigma
1 153 PRO 5 1 12 0 0.0 -1.2 >sigma
1 154 VAL 5 1 13 1 7.7 -0.7 .
1 155 TRP 10 9 37 3 8.1 -0.6 .
1 156 THR 4 1 18 0 0.0 -1.2 >sigma
1 157 ALA 3 2 12 2 16.7 -0.0 .
1 158 TYR 6 5 22 3 13.6 -0.3 .
1 159 ASN 6 0 20 0 0.0 -1.2 >sigma
1 160 ARG 7 0 19 0 0.0 -1.2 >sigma
1 161 PRO 5 0 31 0 0.0 -1.2 >sigma
1 162 ALA 3 3 22 3 13.6 -0.3 .
1 163 ASP 4 3 13 3 23.1 0.4 .
1 164 HIS 6 0 27 0 0.0 -1.2 >sigma
1 165 PHE 7 0 25 0 0.0 -1.2 >sigma
1 166 GLU 5 2 10 2 20.0 0.2 .
1 167 ALA 3 4 15 4 26.7 0.7 .
1 168 ARG 7 3 21 3 14.3 -0.2 .
1 169 GLY 3 1 20 1 5.0 -0.9 .
1 170 GLN 7 0 15 0 0.0 -1.2 >sigma
1 171 TYR 6 0 15 0 0.0 -1.2 >sigma
1 172 VAL 5 0 17 0 0.0 -1.2 >sigma
1 173 LYS 7 0 21 0 0.0 -1.2 >sigma
1 174 PHE 7 0 17 0 0.0 -1.2 >sigma
1 175 LEU 7 0 15 0 0.0 -1.2 >sigma
1 176 ALA 3 0 11 0 0.0 -1.2 >sigma
1 177 GLN 7 0 11 0 0.0 -1.2 >sigma
1 178 THR 4 0 6 0 0.0 -1.2 >sigma
stop_
save_
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