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 |
|
|
369975 |
1bf8   |
4070 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1bf8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 205
_NOE_completeness_stats.Total_atom_count 3234
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1131
_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 34.4
_NOE_completeness_stats.Constraint_unexpanded_count 1903
_NOE_completeness_stats.Constraint_count 1903
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2769
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 603
_NOE_completeness_stats.Constraint_surplus_count 81
_NOE_completeness_stats.Constraint_observed_count 1219
_NOE_completeness_stats.Constraint_expected_count 2696
_NOE_completeness_stats.Constraint_matched_count 927
_NOE_completeness_stats.Constraint_unmatched_count 292
_NOE_completeness_stats.Constraint_exp_nonobs_count 1769
_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 493 738 399 54.1 1.0 >sigma
medium-range 125 379 83 21.9 -0.7 .
long-range 601 1579 445 28.2 -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 10 5 1 0 1 0 0 1 1 0 . 1 50.0 50.0
shell 2.00 2.50 354 248 107 53 18 11 14 12 12 6 . 15 70.1 69.5
shell 2.50 3.00 481 228 2 47 49 32 16 22 13 12 . 35 47.4 56.9
shell 3.00 3.50 729 244 0 0 48 55 29 25 31 14 . 42 33.5 46.1
shell 3.50 4.00 1122 202 0 0 0 47 38 23 25 22 . 47 18.0 34.4
shell 4.00 4.50 1927 169 0 0 0 0 29 40 33 22 . 45 8.8 23.7
shell 4.50 5.00 2643 75 0 0 0 0 1 18 12 10 . 34 2.8 16.1
shell 5.00 5.50 3174 31 0 0 0 0 0 0 5 5 . 21 1.0 11.5
shell 5.50 6.00 3663 14 0 0 0 0 0 0 0 3 . 11 0.4 8.6
shell 6.00 6.50 4256 3 0 0 0 0 0 0 0 0 . 3 0.1 6.6
shell 6.50 7.00 4771 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 7.00 7.50 5300 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 7.50 8.00 5610 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.00 8.50 6155 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
shell 8.50 9.00 6526 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
sums . . 46721 1219 110 100 116 145 127 141 132 94 . 254 . .
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 3 6 1 16.7 -1.3 >sigma
1 2 VAL 5 24 45 18 40.0 0.0 .
1 3 ALA 3 9 15 7 46.7 0.4 .
1 4 LEU 7 21 57 18 31.6 -0.4 .
1 5 GLY 3 15 17 15 88.2 2.7 >sigma
1 6 ALA 3 16 18 14 77.8 2.2 >sigma
1 7 THR 4 4 9 4 44.4 0.3 .
1 8 ARG 7 12 33 11 33.3 -0.3 .
1 9 VAL 5 19 38 15 39.5 0.0 .
1 10 ILE 6 15 44 10 22.7 -0.9 .
1 11 TYR 6 24 57 19 33.3 -0.3 .
1 12 PRO 5 3 13 2 15.4 -1.3 >sigma
1 13 ALA 3 13 14 6 42.9 0.2 .
1 14 GLY 3 7 8 5 62.5 1.3 >sigma
1 15 GLN 7 6 6 5 83.3 2.5 >sigma
1 16 LYS 7 3 7 3 42.9 0.2 .
1 17 GLN 7 9 21 6 28.6 -0.6 .
1 18 GLU 5 6 24 5 20.8 -1.0 >sigma
1 19 GLN 7 11 25 9 36.0 -0.2 .
1 20 LEU 7 24 64 20 31.3 -0.5 .
1 21 ALA 3 16 22 13 59.1 1.1 >sigma
1 22 VAL 5 23 56 19 33.9 -0.3 .
1 23 THR 4 13 18 9 50.0 0.6 .
1 24 ASN 6 17 32 12 37.5 -0.1 .
1 25 ASN 6 3 10 3 30.0 -0.5 .
1 26 ASP 4 7 16 6 37.5 -0.1 .
1 27 GLU 5 12 27 7 25.9 -0.8 .
1 28 ASN 6 7 14 5 35.7 -0.2 .
1 29 SER 4 10 11 7 63.6 1.4 >sigma
1 30 THR 4 9 16 6 37.5 -0.1 .
1 31 TYR 6 30 44 20 45.5 0.3 .
1 32 LEU 7 23 51 17 33.3 -0.3 .
1 33 ILE 6 26 64 19 29.7 -0.5 .
1 34 GLN 7 11 44 8 18.2 -1.2 >sigma
1 35 SER 4 12 30 9 30.0 -0.5 .
1 36 TRP 10 15 19 10 52.6 0.7 .
1 37 VAL 5 21 38 15 39.5 0.0 .
1 38 GLU 5 16 30 13 43.3 0.2 .
1 39 ASN 6 20 36 14 38.9 -0.0 .
1 40 ALA 3 13 26 11 42.3 0.2 .
1 41 ASP 4 14 20 10 50.0 0.6 .
1 42 GLY 3 13 12 9 75.0 2.0 >sigma
1 43 VAL 5 23 31 18 58.1 1.0 >sigma
1 44 LYS 7 9 15 7 46.7 0.4 .
1 45 ASP 4 7 16 5 31.3 -0.5 .
1 46 GLY 3 7 7 5 71.4 1.8 >sigma
1 47 ARG 7 13 24 12 50.0 0.6 .
1 48 PHE 7 28 57 19 33.3 -0.3 .
1 49 ILE 6 9 25 6 24.0 -0.9 .
1 50 VAL 5 17 48 11 22.9 -0.9 .
1 51 THR 4 10 25 9 36.0 -0.2 .
1 52 PRO 5 6 22 6 27.3 -0.7 .
1 53 PRO 5 4 21 4 19.0 -1.1 >sigma
1 54 LEU 7 11 36 8 22.2 -1.0 .
1 55 PHE 7 23 67 16 23.9 -0.9 .
1 56 ALA 3 12 18 10 55.6 0.9 .
1 57 MET 6 11 29 8 27.6 -0.7 .
1 58 LYS 7 9 21 7 33.3 -0.3 .
1 59 GLY 3 9 15 5 33.3 -0.3 .
1 60 LYS 7 9 23 7 30.4 -0.5 .
1 61 LYS 7 10 23 6 26.1 -0.7 .
1 62 GLU 5 12 19 11 57.9 1.0 >sigma
1 63 ASN 6 14 27 10 37.0 -0.1 .
1 64 THR 4 18 23 13 56.5 1.0 .
1 65 LEU 7 20 66 15 22.7 -0.9 .
1 66 ARG 7 12 25 10 40.0 0.0 .
1 67 ILE 6 30 58 20 34.5 -0.3 .
1 68 LEU 7 14 39 10 25.6 -0.8 .
1 69 ASP 4 10 15 9 60.0 1.2 >sigma
1 70 ALA 3 10 16 6 37.5 -0.1 .
1 71 THR 4 13 34 12 35.3 -0.2 .
1 72 ASN 6 6 7 3 42.9 0.2 .
1 73 ASN 6 6 15 3 20.0 -1.1 >sigma
1 74 GLN 7 6 6 4 66.7 1.5 >sigma
1 75 LEU 7 15 33 11 33.3 -0.3 .
1 76 PRO 5 5 21 5 23.8 -0.9 .
1 77 GLN 7 2 10 2 20.0 -1.1 >sigma
1 78 ASP 4 5 12 4 33.3 -0.3 .
1 79 ARG 7 12 31 7 22.6 -0.9 .
1 80 GLU 5 10 29 8 27.6 -0.7 .
1 81 SER 4 11 18 7 38.9 -0.0 .
1 82 LEU 7 26 55 20 36.4 -0.2 .
1 83 PHE 7 17 54 15 27.8 -0.6 .
1 84 TRP 10 19 32 17 53.1 0.8 .
1 85 MET 6 14 54 10 18.5 -1.2 >sigma
1 86 ASN 6 7 13 5 38.5 -0.1 .
1 87 VAL 5 16 51 14 27.5 -0.7 .
1 88 LYS 7 9 39 7 17.9 -1.2 >sigma
1 89 ALA 3 16 34 15 44.1 0.3 .
1 90 ILE 6 15 43 11 25.6 -0.8 .
1 91 PRO 5 7 22 7 31.8 -0.4 .
1 92 SER 4 10 6 6 100.0 3.4 >sigma
1 93 MET 6 4 4 3 75.0 2.0 >sigma
1 94 ASP 4 4 5 4 80.0 2.3 >sigma
1 95 LYS 7 4 7 4 57.1 1.0 .
1 96 SER 4 3 7 3 42.9 0.2 .
1 97 LYS 7 2 7 2 28.6 -0.6 .
1 98 LEU 7 1 8 1 12.5 -1.5 >sigma
1 99 THR 4 4 6 3 50.0 0.6 .
1 100 GLU 5 8 7 6 85.7 2.6 >sigma
1 101 ASN 6 9 8 7 87.5 2.7 >sigma
1 102 THR 4 8 6 4 66.7 1.5 >sigma
1 103 LEU 7 9 14 8 57.1 1.0 .
1 104 GLN 7 7 7 6 85.7 2.6 >sigma
1 105 LEU 7 10 16 9 56.3 0.9 .
1 106 ALA 3 5 26 5 19.2 -1.1 >sigma
1 107 ILE 6 12 35 12 34.3 -0.3 .
1 108 ILE 6 6 23 5 21.7 -1.0 .
1 109 SER 4 11 21 9 42.9 0.2 .
1 110 ARG 7 5 16 5 31.3 -0.5 .
1 111 ILE 6 16 51 14 27.5 -0.7 .
1 112 LYS 7 13 37 9 24.3 -0.8 .
1 113 LEU 7 32 67 28 41.8 0.1 .
1 114 TYR 6 14 33 11 33.3 -0.3 .
1 115 TYR 6 19 49 16 32.7 -0.4 .
1 116 ARG 7 11 35 8 22.9 -0.9 .
1 117 PRO 5 4 31 3 9.7 -1.7 >sigma
1 118 ALA 3 3 17 1 5.9 -1.9 >sigma
1 119 LYS 7 3 16 3 18.8 -1.2 >sigma
1 120 LEU 7 13 39 9 23.1 -0.9 .
1 121 ALA 3 4 7 4 57.1 1.0 .
1 122 LEU 7 17 48 13 27.1 -0.7 .
1 123 PRO 5 7 20 5 25.0 -0.8 .
1 124 PRO 5 9 15 8 53.3 0.8 .
1 125 ASP 4 7 12 4 33.3 -0.3 .
1 126 GLN 7 7 23 5 21.7 -1.0 .
1 127 ALA 3 16 29 13 44.8 0.3 .
1 128 ALA 3 17 27 13 48.1 0.5 .
1 129 GLU 5 9 21 6 28.6 -0.6 .
1 130 LYS 7 6 24 5 20.8 -1.0 >sigma
1 131 LEU 7 25 46 17 37.0 -0.1 .
1 132 ARG 7 5 21 2 9.5 -1.7 >sigma
1 133 PHE 7 31 65 25 38.5 -0.1 .
1 134 ARG 7 13 19 10 52.6 0.7 .
1 135 ARG 7 9 24 6 25.0 -0.8 .
1 136 SER 4 9 13 7 53.8 0.8 .
1 137 ALA 3 6 10 5 50.0 0.6 .
1 138 ASN 6 4 9 4 44.4 0.3 .
1 139 SER 4 19 19 15 78.9 2.2 >sigma
1 140 LEU 7 18 62 11 17.7 -1.2 >sigma
1 141 THR 4 14 32 11 34.4 -0.3 .
1 142 LEU 7 19 53 15 28.3 -0.6 .
1 143 ILE 6 14 40 10 25.0 -0.8 .
1 144 ASN 6 11 26 9 34.6 -0.3 .
1 145 PRO 5 9 15 7 46.7 0.4 .
1 146 THR 4 8 20 6 30.0 -0.5 .
1 147 PRO 5 11 33 9 27.3 -0.7 .
1 148 TYR 6 19 38 12 31.6 -0.4 .
1 149 TYR 6 16 38 12 31.6 -0.4 .
1 150 LEU 7 18 49 14 28.6 -0.6 .
1 151 THR 4 13 28 12 42.9 0.2 .
1 152 VAL 5 24 50 19 38.0 -0.1 .
1 153 THR 4 14 31 8 25.8 -0.8 .
1 154 GLU 5 5 14 4 28.6 -0.6 .
1 155 LEU 7 12 65 10 15.4 -1.3 >sigma
1 156 ASN 6 18 23 12 52.2 0.7 .
1 157 ALA 3 16 31 14 45.2 0.3 .
1 158 GLY 3 14 18 10 55.6 0.9 .
1 159 THR 4 7 11 7 63.6 1.4 >sigma
1 160 ARG 7 10 26 7 26.9 -0.7 .
1 161 VAL 5 11 18 8 44.4 0.3 .
1 162 LEU 7 7 48 5 10.4 -1.6 >sigma
1 163 GLU 5 14 17 9 52.9 0.8 .
1 164 ASN 6 10 17 6 35.3 -0.2 .
1 165 ALA 3 12 22 11 50.0 0.6 .
1 166 LEU 7 11 39 7 17.9 -1.2 >sigma
1 167 VAL 5 10 41 8 19.5 -1.1 >sigma
1 168 PRO 5 3 18 1 5.6 -1.9 >sigma
1 169 PRO 5 7 18 3 16.7 -1.3 >sigma
1 170 MET 6 7 7 5 71.4 1.8 >sigma
1 171 GLY 3 10 10 7 70.0 1.7 >sigma
1 172 GLU 5 9 20 7 35.0 -0.2 .
1 173 SER 4 8 24 8 33.3 -0.3 .
1 174 THR 4 11 18 10 55.6 0.9 .
1 175 VAL 5 19 41 13 31.7 -0.4 .
1 176 LYS 7 8 11 7 63.6 1.4 >sigma
1 177 LEU 7 18 45 12 26.7 -0.7 .
1 178 PRO 5 5 36 5 13.9 -1.4 >sigma
1 179 SER 4 5 8 4 50.0 0.6 .
1 180 ASP 4 6 13 5 38.5 -0.1 .
1 181 ALA 3 12 26 10 38.5 -0.1 .
1 182 GLY 3 11 13 9 69.2 1.7 >sigma
1 183 SER 4 5 5 4 80.0 2.3 >sigma
1 184 ASN 6 10 11 6 54.5 0.8 .
1 185 ILE 6 26 56 16 28.6 -0.6 .
1 186 THR 4 21 30 15 50.0 0.6 .
1 187 TYR 6 35 53 25 47.2 0.4 .
1 188 ARG 7 11 43 9 20.9 -1.0 >sigma
1 189 THR 4 15 30 13 43.3 0.2 .
1 190 ILE 6 16 40 16 40.0 0.0 .
1 191 ASN 6 16 20 11 55.0 0.9 .
1 192 ASP 4 12 17 8 47.1 0.4 .
1 193 TYR 6 9 16 7 43.8 0.2 .
1 194 GLY 3 11 14 9 64.3 1.4 >sigma
1 195 ALA 3 11 19 9 47.4 0.4 .
1 196 LEU 7 8 28 5 17.9 -1.2 >sigma
1 197 THR 4 11 21 7 33.3 -0.3 .
1 198 PRO 5 3 8 3 37.5 -0.1 .
1 199 LYS 7 7 22 5 22.7 -0.9 .
1 200 MET 6 10 19 7 36.8 -0.1 .
1 201 THR 4 13 15 9 60.0 1.2 >sigma
1 202 GLY 3 16 18 11 61.1 1.2 >sigma
1 203 VAL 5 9 20 6 30.0 -0.5 .
1 204 MET 6 6 30 4 13.3 -1.5 >sigma
1 205 GLU 5 4 7 4 57.1 1.0 .
stop_
save_
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