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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649187 |
6vee   |
30704 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6vee
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 187
_NOE_completeness_stats.Total_atom_count 2976
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1045
_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 37.6
_NOE_completeness_stats.Constraint_unexpanded_count 1988
_NOE_completeness_stats.Constraint_count 1988
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2024
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 105
_NOE_completeness_stats.Constraint_intraresidue_count 495
_NOE_completeness_stats.Constraint_surplus_count 131
_NOE_completeness_stats.Constraint_observed_count 1257
_NOE_completeness_stats.Constraint_expected_count 1906
_NOE_completeness_stats.Constraint_matched_count 717
_NOE_completeness_stats.Constraint_unmatched_count 540
_NOE_completeness_stats.Constraint_exp_nonobs_count 1189
_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 609 703 339 48.2 1.0 >sigma
medium-range 155 270 77 28.5 -0.7 .
long-range 493 933 301 32.3 -0.3 .
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 8 4 0 0 0 1 0 0 3 0 . 0 50.0 50.0
shell 2.00 2.50 232 137 0 0 0 86 0 0 50 0 . 1 59.1 58.8
shell 2.50 3.00 258 142 0 0 0 36 0 0 105 0 . 1 55.0 56.8
shell 3.00 3.50 475 191 0 0 0 36 0 0 151 0 . 4 40.2 48.7
shell 3.50 4.00 933 243 0 0 0 3 0 0 216 0 . 24 26.0 37.6
shell 4.00 4.50 1472 263 0 0 0 0 0 0 225 0 . 38 17.9 29.0
shell 4.50 5.00 2096 160 0 0 0 0 0 0 103 0 . 57 7.6 20.8
shell 5.00 5.50 2685 80 0 0 0 0 0 0 31 0 . 49 3.0 15.0
shell 5.50 6.00 3188 28 0 0 0 0 0 0 1 0 . 27 0.9 11.0
shell 6.00 6.50 3577 7 0 0 0 0 0 0 1 0 . 6 0.2 8.4
shell 6.50 7.00 3930 2 0 0 0 0 0 0 0 0 . 2 0.1 6.7
shell 7.00 7.50 4333 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 7.50 8.00 4785 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 8.00 8.50 5089 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 8.50 9.00 5698 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
sums . . 38759 1257 0 0 0 162 0 0 886 0 . 209 . .
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 4 VAL 5 7 5 5 100.0 3.0 >sigma
1 5 TRP 10 7 8 5 62.5 1.2 >sigma
1 6 GLU 5 5 8 4 50.0 0.6 .
1 7 ASP 4 8 7 7 100.0 3.0 >sigma
1 8 THR 4 10 14 6 42.9 0.2 .
1 9 ASP 4 7 8 5 62.5 1.2 >sigma
1 10 LEU 7 9 12 4 33.3 -0.2 .
1 11 GLY 3 13 18 8 44.4 0.3 .
1 12 LEU 7 22 38 12 31.6 -0.3 .
1 13 TYR 6 18 50 11 22.0 -0.8 .
1 14 LYS 7 14 24 7 29.2 -0.4 .
1 15 VAL 5 27 26 15 57.7 0.9 .
1 16 ASN 6 20 23 11 47.8 0.5 .
1 17 GLU 5 17 34 10 29.4 -0.4 .
1 18 TYR 6 18 34 10 29.4 -0.4 .
1 19 VAL 5 24 49 19 38.8 0.0 .
1 20 ASP 4 11 23 7 30.4 -0.4 .
1 21 VAL 5 29 42 16 38.1 0.0 .
1 22 ARG 7 6 12 2 16.7 -1.0 >sigma
1 23 ASP 4 10 23 5 21.7 -0.8 .
1 24 ASN 6 14 11 8 72.7 1.7 >sigma
1 25 ILE 6 22 19 11 57.9 1.0 .
1 26 PHE 7 18 25 8 32.0 -0.3 .
1 27 GLY 3 11 13 5 38.5 0.0 .
1 28 ALA 3 18 30 10 33.3 -0.2 .
1 29 TRP 10 15 28 7 25.0 -0.6 .
1 30 PHE 7 12 30 5 16.7 -1.0 >sigma
1 31 GLU 5 0 26 0 0.0 -1.8 >sigma
1 32 ALA 3 21 29 18 62.1 1.2 >sigma
1 33 GLN 7 23 30 13 43.3 0.3 .
1 34 VAL 5 36 53 22 41.5 0.2 .
1 35 VAL 5 22 27 11 40.7 0.1 .
1 36 GLN 7 25 23 14 60.9 1.1 >sigma
1 37 VAL 5 39 37 21 56.8 0.9 .
1 38 GLN 7 7 15 4 26.7 -0.5 .
1 39 LYS 7 16 44 10 22.7 -0.7 .
1 40 ARG 7 14 23 8 34.8 -0.1 .
1 41 ALA 3 14 8 6 75.0 1.8 >sigma
1 42 LEU 7 13 8 5 62.5 1.2 >sigma
1 43 SER 4 10 9 5 55.6 0.8 .
1 44 GLU 5 6 6 3 50.0 0.6 .
1 45 ASP 4 7 10 5 50.0 0.6 .
1 46 GLU 5 11 12 9 75.0 1.8 >sigma
1 47 PRO 5 5 8 4 50.0 0.6 .
1 48 CYS 4 0 7 0 0.0 -1.8 >sigma
1 49 SER 4 0 8 0 0.0 -1.8 >sigma
1 50 SER 4 0 8 0 0.0 -1.8 >sigma
1 51 SER 4 0 8 0 0.0 -1.8 >sigma
1 52 ALA 3 2 7 2 28.6 -0.4 .
1 53 VAL 5 6 7 5 71.4 1.6 >sigma
1 54 LYS 7 11 15 6 40.0 0.1 .
1 55 THR 4 7 18 5 27.8 -0.5 .
1 56 SER 4 4 9 4 44.4 0.3 .
1 57 GLU 5 9 17 4 23.5 -0.7 .
1 58 ASP 4 14 16 7 43.8 0.3 .
1 59 ASP 4 14 16 8 50.0 0.6 .
1 60 ILE 6 43 58 25 43.1 0.2 .
1 61 MET 6 20 25 9 36.0 -0.1 .
1 62 TYR 6 44 58 29 50.0 0.6 .
1 63 HIS 6 32 33 14 42.4 0.2 .
1 64 VAL 5 48 55 32 58.2 1.0 .
1 65 LYS 7 31 37 15 40.5 0.1 .
1 66 TYR 6 27 35 18 51.4 0.6 .
1 67 ASP 4 11 22 9 40.9 0.1 .
1 68 ASP 4 5 17 5 29.4 -0.4 .
1 69 TYR 6 7 30 6 20.0 -0.8 .
1 70 PRO 5 3 15 2 13.3 -1.2 >sigma
1 71 GLU 5 5 14 4 28.6 -0.4 .
1 72 HIS 6 5 15 4 26.7 -0.5 .
1 73 GLY 3 5 11 3 27.3 -0.5 .
1 74 VAL 5 14 25 8 32.0 -0.3 .
1 75 ASP 4 24 15 12 80.0 2.0 >sigma
1 76 ILE 6 27 19 10 52.6 0.7 .
1 77 VAL 5 41 41 23 56.1 0.9 .
1 78 LYS 7 17 27 12 44.4 0.3 .
1 79 ALA 3 24 38 17 44.7 0.3 .
1 80 LYS 7 11 26 7 26.9 -0.5 .
1 81 ASN 6 13 25 9 36.0 -0.1 .
1 82 VAL 5 37 50 25 50.0 0.6 .
1 83 ARG 7 13 19 6 31.6 -0.3 .
1 84 ALA 3 13 21 9 42.9 0.2 .
1 85 ARG 7 3 23 0 0.0 -1.8 >sigma
1 86 ALA 3 7 21 4 19.0 -0.9 .
1 87 ARG 7 0 12 0 0.0 -1.8 >sigma
1 88 THR 4 7 14 5 35.7 -0.1 .
1 89 VAL 5 18 15 10 66.7 1.4 >sigma
1 90 ILE 6 21 36 12 33.3 -0.2 .
1 91 PRO 5 10 19 2 10.5 -1.3 >sigma
1 92 TRP 10 3 17 1 5.9 -1.5 >sigma
1 93 GLU 5 5 13 1 7.7 -1.4 >sigma
1 94 ASN 6 11 16 7 43.8 0.3 .
1 95 LEU 7 6 37 3 8.1 -1.4 >sigma
1 96 GLU 5 6 16 3 18.8 -0.9 .
1 97 VAL 5 16 21 10 47.6 0.5 .
1 98 GLY 3 9 11 6 54.5 0.8 .
1 99 GLN 7 21 26 12 46.2 0.4 .
1 100 VAL 5 19 22 12 54.5 0.8 .
1 101 VAL 5 33 49 25 51.0 0.6 .
1 102 MET 6 33 43 19 44.2 0.3 .
1 103 ALA 3 20 28 14 50.0 0.6 .
1 104 ASN 6 5 6 2 33.3 -0.2 .
1 105 TYR 6 16 22 8 36.4 -0.1 .
1 106 ASN 6 6 25 5 20.0 -0.8 .
1 107 VAL 5 8 10 5 50.0 0.6 .
1 108 ASP 4 11 14 11 78.6 1.9 >sigma
1 109 TYR 6 23 28 16 57.1 0.9 .
1 110 PRO 5 5 11 3 27.3 -0.5 .
1 111 ARG 7 6 11 4 36.4 -0.1 .
1 112 LYS 7 21 25 13 52.0 0.7 .
1 113 ARG 7 7 9 5 55.6 0.8 .
1 114 GLY 3 4 20 2 10.0 -1.3 >sigma
1 115 PHE 7 16 20 9 45.0 0.3 .
1 116 TRP 10 9 17 4 23.5 -0.7 .
1 117 TYR 6 12 21 5 23.8 -0.7 .
1 118 ASP 4 8 16 6 37.5 -0.0 .
1 119 VAL 5 31 39 18 46.2 0.4 .
1 120 GLU 5 15 19 8 42.1 0.2 .
1 121 ILE 6 25 55 15 27.3 -0.5 .
1 122 CYS 4 10 16 8 50.0 0.6 .
1 123 ARG 7 13 29 11 37.9 0.0 .
1 124 LYS 7 0 24 0 0.0 -1.8 >sigma
1 125 ARG 7 0 16 0 0.0 -1.8 >sigma
1 126 GLN 7 6 12 1 8.3 -1.4 >sigma
1 127 THR 4 15 14 4 28.6 -0.4 .
1 128 ARG 7 9 10 2 20.0 -0.8 .
1 129 THR 4 7 12 2 16.7 -1.0 >sigma
1 130 ALA 3 6 13 3 23.1 -0.7 .
1 131 ARG 7 5 16 2 12.5 -1.2 >sigma
1 132 GLU 5 0 17 0 0.0 -1.8 >sigma
1 133 LEU 7 10 41 7 17.1 -1.0 .
1 134 TYR 6 18 29 13 44.8 0.3 .
1 135 GLY 3 14 21 9 42.9 0.2 .
1 136 ASN 6 13 15 6 40.0 0.1 .
1 137 ILE 6 29 43 17 39.5 0.1 .
1 138 ARG 7 12 9 4 44.4 0.3 .
1 139 LEU 7 23 20 9 45.0 0.3 .
1 140 LEU 7 7 12 1 8.3 -1.4 >sigma
1 141 ASN 6 2 8 0 0.0 -1.8 >sigma
1 142 ASP 4 5 7 3 42.9 0.2 .
1 143 SER 4 14 12 10 83.3 2.2 >sigma
1 144 GLN 7 11 9 7 77.8 1.9 >sigma
1 145 LEU 7 20 25 9 36.0 -0.1 .
1 146 ASN 6 17 11 9 81.8 2.1 >sigma
1 147 ASN 6 12 9 7 77.8 1.9 >sigma
1 148 CYS 4 13 19 9 47.4 0.5 .
1 149 ARG 7 7 7 2 28.6 -0.4 .
1 150 ILE 6 15 46 10 21.7 -0.8 .
1 151 MET 6 8 11 2 18.2 -0.9 .
1 152 PHE 7 7 21 3 14.3 -1.1 >sigma
1 153 VAL 5 11 17 6 35.3 -0.1 .
1 154 ASP 4 8 16 6 37.5 -0.0 .
1 155 GLU 5 10 21 4 19.0 -0.9 .
1 156 VAL 5 30 34 14 41.2 0.2 .
1 157 LEU 7 33 29 14 48.3 0.5 .
1 158 MET 6 27 35 13 37.1 -0.0 .
1 159 ILE 6 26 35 11 31.4 -0.3 .
1 160 GLU 5 18 16 7 43.8 0.3 .
1 161 LEU 7 32 31 18 58.1 1.0 .
1 162 PRO 5 32 32 18 56.3 0.9 .
1 163 LYS 7 20 26 10 38.5 0.0 .
1 164 GLU 5 15 15 11 73.3 1.7 >sigma
1 165 ARG 7 8 10 6 60.0 1.1 >sigma
1 166 ARG 7 11 10 4 40.0 0.1 .
1 167 PRO 5 2 10 2 20.0 -0.8 .
1 168 LEU 7 12 15 4 26.7 -0.5 .
1 169 ILE 6 28 28 16 57.1 0.9 .
1 170 ALA 3 27 22 16 72.7 1.7 >sigma
1 171 SER 4 13 13 8 61.5 1.1 >sigma
1 172 PRO 5 2 8 2 25.0 -0.6 .
1 173 SER 4 3 11 2 18.2 -0.9 .
1 174 GLN 7 12 16 9 56.3 0.9 .
1 175 PRO 5 8 8 5 62.5 1.2 >sigma
1 176 PRO 5 9 20 5 25.0 -0.6 .
1 177 PRO 5 8 10 5 50.0 0.6 .
1 178 ALA 3 14 9 7 77.8 1.9 >sigma
1 179 LEU 7 20 18 9 50.0 0.6 .
1 180 ARG 7 2 33 1 3.0 -1.7 >sigma
1 181 ASN 6 1 8 0 0.0 -1.8 >sigma
1 182 THR 4 10 14 7 50.0 0.6 .
1 183 GLY 3 4 7 2 28.6 -0.4 .
1 184 LYS 7 2 7 0 0.0 -1.8 >sigma
1 185 SER 4 0 8 0 0.0 -1.8 >sigma
1 186 GLY 3 2 7 1 14.3 -1.1 >sigma
1 187 PRO 5 2 3 1 33.3 -0.2 .
stop_
save_
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