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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618705 |
5kqj   |
30133 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5kqj
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 2857
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 983
_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 4.2
_NOE_completeness_stats.Constraint_unexpanded_count 315
_NOE_completeness_stats.Constraint_count 315
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2049
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 41
_NOE_completeness_stats.Constraint_intraresidue_count 7
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 266
_NOE_completeness_stats.Constraint_expected_count 2048
_NOE_completeness_stats.Constraint_matched_count 85
_NOE_completeness_stats.Constraint_unmatched_count 181
_NOE_completeness_stats.Constraint_exp_nonobs_count 1963
_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 205 770 84 10.9 1.0 >sigma
medium-range 40 538 1 0.2 -0.5 .
long-range 21 740 0 0.0 -0.5 .
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 12 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 135 9 0 0 0 0 0 2 6 0 . 1 6.7 6.1
shell 2.50 3.00 435 35 0 0 0 0 2 11 21 0 . 1 8.0 7.6
shell 3.00 3.50 651 28 0 0 0 0 1 8 18 1 . 0 4.3 5.8
shell 3.50 4.00 815 13 0 0 0 0 0 3 9 0 . 1 1.6 4.2
shell 4.00 4.50 1650 54 0 0 0 0 2 14 35 0 . 3 3.3 3.8
shell 4.50 5.00 2242 39 0 0 0 0 1 6 29 0 . 3 1.7 3.0
shell 5.00 5.50 2770 22 0 0 0 0 1 2 17 0 . 2 0.8 2.3
shell 5.50 6.00 3053 19 0 0 0 0 0 2 8 2 . 7 0.6 1.9
shell 6.00 6.50 3424 13 0 0 0 0 0 0 10 1 . 2 0.4 1.5
shell 6.50 7.00 3644 4 0 0 0 0 0 0 3 0 . 1 0.1 1.3
shell 7.00 7.50 3693 3 0 0 0 0 0 0 3 0 . 0 0.1 1.1
shell 7.50 8.00 4360 4 0 0 0 0 0 0 2 1 . 1 0.1 0.9
shell 8.00 8.50 4406 1 0 0 0 0 0 0 1 0 . 0 0.0 0.8
shell 8.50 9.00 4858 1 0 0 0 0 0 0 1 0 . 0 0.0 0.7
sums . . 36148 245 0 0 0 0 7 48 163 5 . 22 . .
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 3 7 1 14.3 1.5 >sigma
1 2 ASP 4 5 11 1 9.1 0.6 .
1 3 THR 4 1 13 0 0.0 -0.9 .
1 4 THR 4 0 20 0 0.0 -0.9 .
1 5 GLN 7 2 20 1 5.0 -0.1 .
1 6 VAL 5 4 28 2 7.1 0.3 .
1 7 THR 4 4 22 3 13.6 1.4 >sigma
1 8 LEU 7 7 27 3 11.1 1.0 .
1 9 ILE 6 5 36 1 2.8 -0.4 .
1 10 HIS 6 0 21 0 0.0 -0.9 .
1 11 LYS 7 8 20 1 5.0 -0.1 .
1 12 ILE 6 5 47 1 2.1 -0.5 .
1 13 LEU 7 2 49 1 2.0 -0.6 .
1 14 ALA 3 3 13 3 23.1 3.0 >sigma
1 15 ALA 3 2 23 2 8.7 0.6 .
1 16 ALA 3 1 32 1 3.1 -0.4 .
1 17 ASP 4 1 13 1 7.7 0.4 .
1 18 GLU 5 2 16 2 12.5 1.2 >sigma
1 19 ARG 7 4 44 2 4.5 -0.1 .
1 20 ASN 6 1 14 0 0.0 -0.9 .
1 21 LEU 7 2 68 1 1.5 -0.7 .
1 22 PRO 5 5 28 1 3.6 -0.3 .
1 23 LEU 7 5 49 1 2.0 -0.6 .
1 24 TRP 10 2 60 1 1.7 -0.6 .
1 25 ILE 6 2 50 0 0.0 -0.9 .
1 26 GLY 3 2 21 0 0.0 -0.9 .
1 27 GLY 3 2 14 0 0.0 -0.9 .
1 28 GLY 3 4 13 2 15.4 1.7 >sigma
1 29 TRP 10 7 24 2 8.3 0.5 .
1 30 ALA 3 1 27 0 0.0 -0.9 .
1 31 ILE 6 8 35 2 5.7 0.1 .
1 32 ASP 4 5 23 2 8.7 0.6 .
1 33 ALA 3 4 23 0 0.0 -0.9 .
1 34 ARG 7 2 25 0 0.0 -0.9 .
1 35 LEU 7 1 17 0 0.0 -0.9 .
1 36 GLY 3 3 11 1 9.1 0.6 .
1 37 ARG 7 7 10 2 20.0 2.5 >sigma
1 38 VAL 5 7 17 2 11.8 1.1 >sigma
1 39 THR 4 5 12 2 16.7 1.9 >sigma
1 40 ARG 7 6 15 2 13.3 1.4 >sigma
1 41 LYS 7 9 8 2 25.0 3.3 >sigma
1 42 HIS 6 9 9 1 11.1 1.0 .
1 43 ASP 4 4 7 1 14.3 1.5 >sigma
1 44 ASP 4 4 12 1 8.3 0.5 .
1 45 ILE 6 3 32 0 0.0 -0.9 .
1 46 ASP 4 2 11 0 0.0 -0.9 .
1 47 LEU 7 9 47 0 0.0 -0.9 .
1 48 THR 4 3 34 0 0.0 -0.9 .
1 49 PHE 7 1 60 0 0.0 -0.9 .
1 50 PRO 5 2 40 0 0.0 -0.9 .
1 51 GLY 3 3 16 0 0.0 -0.9 .
1 52 GLU 5 4 13 2 15.4 1.7 >sigma
1 53 ARG 7 3 51 2 3.9 -0.2 .
1 54 ARG 7 5 20 1 5.0 -0.1 .
1 55 GLY 3 6 11 2 18.2 2.2 >sigma
1 56 GLU 5 8 35 3 8.6 0.5 .
1 57 LEU 7 11 47 2 4.3 -0.2 .
1 58 GLU 5 6 17 1 5.9 0.1 .
1 59 ALA 3 3 19 2 10.5 0.9 .
1 60 ILE 6 5 55 2 3.6 -0.3 .
1 61 VAL 5 3 50 1 2.0 -0.6 .
1 62 GLU 5 3 21 1 4.8 -0.1 .
1 63 MET 6 5 21 2 9.5 0.7 .
1 64 LEU 7 5 43 2 4.7 -0.1 .
1 65 GLY 3 1 11 1 9.1 0.6 .
1 66 GLY 3 3 27 1 3.7 -0.3 .
1 67 ARG 7 3 18 1 5.6 0.0 .
1 68 VAL 5 2 34 1 2.9 -0.4 .
1 69 MET 6 6 19 1 5.3 -0.0 .
1 70 GLU 5 7 17 1 5.9 0.1 .
1 71 GLU 5 8 19 3 15.8 1.8 >sigma
1 72 LEU 7 8 25 2 8.0 0.5 .
1 73 ASP 4 2 9 0 0.0 -0.9 .
1 74 TYR 6 2 12 2 16.7 1.9 >sigma
1 75 GLY 3 4 16 2 12.5 1.2 >sigma
1 76 PHE 7 2 55 0 0.0 -0.9 .
1 77 LEU 7 3 28 0 0.0 -0.9 .
1 78 ALA 3 0 31 0 0.0 -0.9 .
1 79 GLU 5 0 22 0 0.0 -0.9 .
1 80 ILE 6 1 52 0 0.0 -0.9 .
1 81 GLY 3 1 9 0 0.0 -0.9 .
1 82 ASP 4 3 7 0 0.0 -0.9 .
1 83 GLU 5 4 16 2 12.5 1.2 >sigma
1 84 LEU 7 3 21 2 9.5 0.7 .
1 85 LEU 7 2 49 0 0.0 -0.9 .
1 86 ASP 4 0 15 0 0.0 -0.9 .
1 87 CYS 4 2 20 1 5.0 -0.1 .
1 88 GLU 5 3 17 1 5.9 0.1 .
1 89 PRO 5 2 31 0 0.0 -0.9 .
1 90 ALA 3 1 31 0 0.0 -0.9 .
1 91 TRP 10 0 18 0 0.0 -0.9 .
1 92 TRP 10 1 13 0 0.0 -0.9 .
1 93 ALA 3 2 9 0 0.0 -0.9 .
1 94 ASP 4 5 6 1 16.7 1.9 >sigma
1 95 GLU 5 4 7 1 14.3 1.5 >sigma
1 96 ALA 3 2 9 1 11.1 1.0 .
1 97 TYR 6 4 23 2 8.7 0.6 .
1 98 GLU 5 3 15 1 6.7 0.2 .
1 99 ILE 6 4 42 0 0.0 -0.9 .
1 100 ALA 3 1 15 0 0.0 -0.9 .
1 101 GLU 5 5 10 1 10.0 0.8 .
1 102 ALA 3 2 16 1 6.3 0.2 .
1 103 PRO 5 1 12 0 0.0 -0.9 .
1 104 GLN 7 2 8 0 0.0 -0.9 .
1 105 GLY 3 2 6 0 0.0 -0.9 .
1 106 SER 4 1 25 0 0.0 -0.9 .
1 107 CYS 4 2 19 1 5.3 -0.0 .
1 108 PRO 5 2 24 2 8.3 0.5 .
1 109 GLU 5 1 13 0 0.0 -0.9 .
1 110 ALA 3 5 9 2 22.2 2.9 >sigma
1 111 ALA 3 5 17 2 11.8 1.1 >sigma
1 112 GLU 5 6 25 1 4.0 -0.2 .
1 113 GLY 3 1 17 0 0.0 -0.9 .
1 114 VAL 5 5 24 0 0.0 -0.9 .
1 115 ILE 6 4 44 0 0.0 -0.9 .
1 116 ALA 3 0 13 0 0.0 -0.9 .
1 117 GLY 3 4 10 2 20.0 2.5 >sigma
1 118 ARG 7 6 27 2 7.4 0.3 .
1 119 PRO 5 4 20 1 5.0 -0.1 .
1 120 VAL 5 2 40 1 2.5 -0.5 .
1 121 ARG 7 6 32 2 6.3 0.2 .
1 122 CYS 4 5 23 2 8.7 0.6 .
1 123 ASN 6 2 34 1 2.9 -0.4 .
1 124 SER 4 1 19 1 5.3 -0.0 .
1 125 TRP 10 0 29 0 0.0 -0.9 .
1 126 GLU 5 1 15 0 0.0 -0.9 .
1 127 ALA 3 1 30 0 0.0 -0.9 .
1 128 ILE 6 1 48 0 0.0 -0.9 .
1 129 ILE 6 0 26 0 0.0 -0.9 .
1 130 TRP 10 0 23 0 0.0 -0.9 .
1 131 ASP 4 1 18 0 0.0 -0.9 .
1 132 TYR 6 3 20 1 5.0 -0.1 .
1 133 PHE 7 2 17 1 5.9 0.1 .
1 134 TYR 6 1 19 1 5.3 -0.0 .
1 135 TYR 6 1 21 1 4.8 -0.1 .
1 136 ALA 3 2 16 2 12.5 1.2 >sigma
1 137 ASP 4 2 12 2 16.7 1.9 >sigma
1 138 GLU 5 0 17 0 0.0 -0.9 .
1 139 VAL 5 0 15 0 0.0 -0.9 .
1 140 PRO 5 0 14 0 0.0 -0.9 .
1 141 PRO 5 1 14 0 0.0 -0.9 .
1 142 VAL 5 1 20 0 0.0 -0.9 .
1 143 ASP 4 0 11 0 0.0 -0.9 .
1 144 TRP 10 2 14 1 7.1 0.3 .
1 145 PRO 5 3 16 2 12.5 1.2 >sigma
1 146 THR 4 5 21 2 9.5 0.7 .
1 147 LYS 7 4 17 2 11.8 1.1 >sigma
1 148 HIS 6 2 18 1 5.6 0.0 .
1 149 ILE 6 2 30 0 0.0 -0.9 .
1 150 GLU 5 3 24 1 4.2 -0.2 .
1 151 SER 4 2 15 1 6.7 0.2 .
1 152 TYR 6 2 20 0 0.0 -0.9 .
1 153 ARG 7 2 23 1 4.3 -0.2 .
1 154 LEU 7 6 16 3 18.8 2.3 >sigma
1 155 ALA 3 3 13 2 15.4 1.7 >sigma
1 156 CYS 4 0 21 0 0.0 -0.9 .
1 157 THR 4 0 12 0 0.0 -0.9 .
1 158 SER 4 1 11 0 0.0 -0.9 .
1 159 LEU 7 1 21 0 0.0 -0.9 .
1 160 GLY 3 3 12 0 0.0 -0.9 .
1 161 ALA 3 2 13 1 7.7 0.4 .
1 162 GLU 5 3 13 1 7.7 0.4 .
1 163 LYS 7 5 19 1 5.3 -0.0 .
1 164 VAL 5 4 46 2 4.3 -0.2 .
1 165 GLU 5 1 24 1 4.2 -0.2 .
1 166 VAL 5 1 21 1 4.8 -0.1 .
1 167 LEU 7 3 25 2 8.0 0.5 .
1 168 ARG 7 6 38 1 2.6 -0.5 .
1 169 ALA 3 1 17 0 0.0 -0.9 .
1 170 ALA 3 1 15 0 0.0 -0.9 .
1 171 PHE 7 0 17 0 0.0 -0.9 .
1 172 ARG 7 1 28 1 3.6 -0.3 .
1 173 SER 4 2 12 1 8.3 0.5 .
1 174 ARG 7 0 21 0 0.0 -0.9 .
1 175 TYR 6 1 23 0 0.0 -0.9 .
1 176 ALA 3 1 16 1 6.3 0.2 .
1 177 ALA 3 1 17 1 5.9 0.1 .
1 178 LEU 7 2 25 1 4.0 -0.2 .
1 179 GLU 5 3 14 2 14.3 1.5 >sigma
1 180 HIS 6 2 11 2 18.2 2.2 >sigma
1 181 HIS 6 1 12 1 8.3 0.5 .
1 182 HIS 6 1 8 1 12.5 1.2 >sigma
1 183 HIS 6 3 8 1 12.5 1.2 >sigma
1 184 HIS 6 0 9 0 0.0 -0.9 .
1 185 HIS 6 0 3 0 0.0 -0.9 .
stop_
save_
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