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 |
|
|
384640 |
1klq   |
5299 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1klq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 209
_NOE_completeness_stats.Total_atom_count 3371
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1167
_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 30.1
_NOE_completeness_stats.Constraint_unexpanded_count 2508
_NOE_completeness_stats.Constraint_count 2508
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3842
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 231
_NOE_completeness_stats.Constraint_intraresidue_count 483
_NOE_completeness_stats.Constraint_surplus_count 36
_NOE_completeness_stats.Constraint_observed_count 1758
_NOE_completeness_stats.Constraint_expected_count 3812
_NOE_completeness_stats.Constraint_matched_count 1147
_NOE_completeness_stats.Constraint_unmatched_count 611
_NOE_completeness_stats.Constraint_exp_nonobs_count 2665
_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 628 1030 462 44.9 1.2 >sigma
medium-range 410 818 223 27.3 -0.4 .
long-range 605 1734 384 22.1 -0.9 .
intermolecular 115 230 78 33.9 0.2 .
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 2.00 217 83 0 8 1 6 3 8 14 21 . 22 38.2 38.2
shell 2.00 2.50 446 215 0 85 8 28 4 5 23 22 . 40 48.2 44.9
shell 2.50 3.00 668 272 0 53 7 53 9 8 52 26 . 64 40.7 42.8
shell 3.00 3.50 930 238 0 0 4 42 7 14 70 30 . 71 25.6 35.7
shell 3.50 4.00 1551 339 0 0 0 54 6 16 127 24 . 112 21.9 30.1
shell 4.00 4.50 2393 307 0 0 0 0 0 5 150 37 . 115 12.8 23.4
shell 4.50 5.00 2963 157 0 0 0 0 0 0 60 7 . 90 5.3 17.6
shell 5.00 5.50 3639 140 0 0 0 0 0 0 15 0 . 125 3.8 13.7
shell 5.50 6.00 4282 6 0 0 0 0 0 0 0 0 . 6 0.1 10.3
shell 6.00 6.50 4865 1 0 0 0 0 0 0 0 0 . 1 0.0 8.0
shell 6.50 7.00 5341 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 7.00 7.50 5851 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 7.50 8.00 6453 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.00 8.50 7012 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 8.50 9.00 7515 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
sums . . 54126 1758 0 146 20 183 29 56 511 167 . 646 . .
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 2 5 2 40.0 0.5 .
1 2 SER 4 4 6 3 50.0 1.1 >sigma
1 3 ILE 6 7 35 5 14.3 -1.0 .
1 4 THR 4 8 20 7 35.0 0.2 .
1 5 LEU 7 13 34 10 29.4 -0.1 .
1 6 ARG 7 12 46 7 15.2 -0.9 .
1 7 GLY 3 8 20 6 30.0 -0.1 .
1 8 SER 4 8 28 8 28.6 -0.1 .
1 9 ALA 3 16 30 13 43.3 0.7 .
1 10 GLU 5 10 25 9 36.0 0.3 .
1 11 ILE 6 38 69 27 39.1 0.5 .
1 12 VAL 5 30 52 22 42.3 0.7 .
1 13 ALA 3 14 25 13 52.0 1.2 >sigma
1 14 GLU 5 17 24 12 50.0 1.1 >sigma
1 15 PHE 7 38 73 28 38.4 0.4 .
1 16 PHE 7 32 70 25 35.7 0.3 .
1 17 SER 4 23 27 15 55.6 1.4 >sigma
1 18 PHE 7 33 63 27 42.9 0.7 .
1 19 GLY 3 18 26 13 50.0 1.1 >sigma
1 20 ILE 6 38 66 27 40.9 0.6 .
1 21 ASN 6 29 37 20 54.1 1.3 >sigma
1 22 SER 4 22 39 14 35.9 0.3 .
1 23 ILE 6 36 78 26 33.3 0.1 .
1 24 LEU 7 42 71 29 40.8 0.6 .
1 25 TYR 6 23 36 17 47.2 0.9 .
1 26 GLN 7 17 61 14 23.0 -0.5 .
1 27 ARG 7 12 76 10 13.2 -1.0 >sigma
1 28 GLY 3 13 20 8 40.0 0.5 .
1 29 ILE 6 25 58 17 29.3 -0.1 .
1 30 TYR 6 19 40 12 30.0 -0.1 .
1 31 PRO 5 1 16 1 6.3 -1.4 >sigma
1 32 SER 4 5 17 5 29.4 -0.1 .
1 33 GLU 5 8 12 6 50.0 1.1 >sigma
1 34 THR 4 13 22 9 40.9 0.6 .
1 35 PHE 7 34 57 25 43.9 0.7 .
1 36 THR 4 29 25 16 64.0 1.9 >sigma
1 37 ARG 7 16 32 10 31.3 0.0 .
1 38 VAL 5 28 40 14 35.0 0.2 .
1 39 GLN 7 22 22 14 63.6 1.9 >sigma
1 40 LYS 7 23 57 18 31.6 0.0 .
1 41 TYR 6 35 76 24 31.6 0.0 .
1 42 GLY 3 13 14 10 71.4 2.3 >sigma
1 43 LEU 7 40 68 23 33.8 0.2 .
1 44 THR 4 27 27 17 63.0 1.8 >sigma
1 45 LEU 7 45 81 30 37.0 0.4 .
1 46 LEU 7 41 59 23 39.0 0.5 .
1 47 VAL 5 32 46 25 54.3 1.4 >sigma
1 48 THR 4 19 40 14 35.0 0.2 .
1 49 THR 4 20 19 13 68.4 2.2 >sigma
1 50 ASP 4 19 31 10 32.3 0.1 .
1 51 LEU 7 18 26 11 42.3 0.7 .
1 52 GLU 5 11 19 7 36.8 0.3 .
1 53 LEU 7 39 62 20 32.3 0.1 .
1 54 ILE 6 36 41 21 51.2 1.2 >sigma
1 55 LYS 7 20 35 13 37.1 0.4 .
1 56 TYR 6 38 51 26 51.0 1.2 >sigma
1 57 LEU 7 46 67 29 43.3 0.7 .
1 58 ASN 6 28 28 18 64.3 1.9 >sigma
1 59 ASN 6 21 26 14 53.8 1.3 >sigma
1 60 VAL 5 38 68 25 36.8 0.3 .
1 61 VAL 5 30 42 19 45.2 0.8 .
1 62 GLU 5 18 20 13 65.0 2.0 >sigma
1 63 GLN 7 11 44 9 20.5 -0.6 .
1 64 LEU 7 19 66 12 18.2 -0.7 .
1 65 LYS 7 13 39 7 17.9 -0.7 .
1 66 ASP 4 11 21 7 33.3 0.1 .
1 67 TRP 10 41 78 23 29.5 -0.1 .
1 68 LEU 7 9 83 5 6.0 -1.4 >sigma
1 69 TYR 6 18 48 12 25.0 -0.3 .
1 70 LYS 7 3 15 2 13.3 -1.0 >sigma
1 71 CYS 4 3 21 2 9.5 -1.2 >sigma
1 72 SER 4 4 16 2 12.5 -1.1 >sigma
1 73 VAL 5 12 55 7 12.7 -1.0 >sigma
1 74 GLN 7 11 40 7 17.5 -0.8 .
1 75 LYS 7 17 51 12 23.5 -0.4 .
1 76 LEU 7 45 74 30 40.5 0.6 .
1 77 VAL 5 24 68 13 19.1 -0.7 .
1 78 VAL 5 21 58 16 27.6 -0.2 .
1 79 VAL 5 11 52 6 11.5 -1.1 >sigma
1 80 ILE 6 41 67 25 37.3 0.4 .
1 81 SER 4 16 24 11 45.8 0.9 .
1 82 ASN 6 31 46 17 37.0 0.3 .
1 83 ILE 6 34 29 20 69.0 2.2 >sigma
1 84 GLU 5 17 17 11 64.7 2.0 >sigma
1 85 SER 4 13 12 6 50.0 1.1 >sigma
1 86 GLY 3 8 15 5 33.3 0.1 .
1 87 GLU 5 11 14 7 50.0 1.1 >sigma
1 88 VAL 5 15 41 9 22.0 -0.5 .
1 89 LEU 7 13 54 6 11.1 -1.1 >sigma
1 90 GLU 5 16 50 6 12.0 -1.1 >sigma
1 91 ARG 7 11 82 8 9.8 -1.2 >sigma
1 92 TRP 10 43 78 24 30.8 -0.0 .
1 93 GLN 7 15 51 7 13.7 -1.0 .
1 94 PHE 7 27 57 17 29.8 -0.1 .
1 95 ASP 4 15 30 10 33.3 0.1 .
1 96 ILE 6 33 58 21 36.2 0.3 .
1 97 GLU 5 11 34 7 20.6 -0.6 .
1 98 CYS 4 16 21 5 23.8 -0.4 .
1 99 ASP 4 8 16 4 25.0 -0.3 .
1 100 LYS 7 8 27 4 14.8 -0.9 .
1 101 THR 4 7 8 4 50.0 1.1 >sigma
1 102 ALA 3 6 17 5 29.4 -0.1 .
1 103 LYS 7 6 11 5 45.5 0.8 .
1 104 ASP 4 4 13 3 23.1 -0.5 .
1 105 ASP 4 0 8 0 0.0 -1.8 >sigma
1 106 SER 4 3 7 2 28.6 -0.1 .
1 107 ALA 3 7 9 5 55.6 1.4 >sigma
1 108 PRO 5 8 5 5 100.0 4.0 >sigma
1 109 ARG 7 8 15 5 33.3 0.1 .
1 110 GLU 5 7 20 4 20.0 -0.6 .
1 111 LYS 7 7 47 3 6.4 -1.4 >sigma
1 112 SER 4 7 21 3 14.3 -1.0 .
1 113 GLN 7 11 22 4 18.2 -0.7 .
1 114 LYS 7 13 19 7 36.8 0.3 .
1 115 ALA 3 13 21 10 47.6 1.0 .
1 116 ILE 6 46 72 29 40.3 0.5 .
1 117 GLN 7 31 43 19 44.2 0.8 .
1 118 ASP 4 22 22 12 54.5 1.4 >sigma
1 119 GLU 5 18 43 11 25.6 -0.3 .
1 120 ILE 6 56 85 38 44.7 0.8 .
1 121 ARG 7 23 49 17 34.7 0.2 .
1 122 SER 4 19 28 12 42.9 0.7 .
1 123 VAL 5 39 57 22 38.6 0.4 .
1 124 ILE 6 31 75 21 28.0 -0.2 .
1 125 ARG 7 21 35 14 40.0 0.5 .
1 126 GLN 7 21 65 13 20.0 -0.6 .
1 127 ILE 6 41 84 30 35.7 0.3 .
1 128 THR 4 20 33 12 36.4 0.3 .
1 129 ALA 3 10 17 7 41.2 0.6 .
1 130 THR 4 20 31 16 51.6 1.2 >sigma
1 131 VAL 5 16 42 12 28.6 -0.1 .
1 132 THR 4 14 12 8 66.7 2.1 >sigma
1 133 PHE 7 16 28 12 42.9 0.7 .
1 134 LEU 7 25 51 13 25.5 -0.3 .
1 135 PRO 5 6 8 2 25.0 -0.3 .
1 136 LEU 7 6 9 3 33.3 0.1 .
1 137 LEU 7 6 42 5 11.9 -1.1 >sigma
1 138 GLU 5 9 11 5 45.5 0.8 .
1 139 VAL 5 20 35 14 40.0 0.5 .
1 140 SER 4 15 10 8 80.0 2.8 >sigma
1 141 CYS 4 16 26 11 42.3 0.7 .
1 142 SER 4 18 30 16 53.3 1.3 >sigma
1 143 PHE 7 34 65 24 36.9 0.3 .
1 144 ASP 4 11 23 8 34.8 0.2 .
1 145 LEU 7 34 63 22 34.9 0.2 .
1 146 LEU 7 35 68 18 26.5 -0.3 .
1 147 ILE 6 40 82 23 28.0 -0.2 .
1 148 TYR 6 26 59 16 27.1 -0.2 .
1 149 THR 4 12 41 7 17.1 -0.8 .
1 150 ASP 4 2 14 1 7.1 -1.4 >sigma
1 151 LYS 7 0 14 0 0.0 -1.8 >sigma
1 152 ASP 4 4 9 2 22.2 -0.5 .
1 153 LEU 7 20 51 12 23.5 -0.4 .
1 154 VAL 5 10 8 5 62.5 1.8 >sigma
1 155 VAL 5 16 45 12 26.7 -0.2 .
1 156 PRO 5 5 24 4 16.7 -0.8 .
1 157 GLU 5 8 12 4 33.3 0.1 .
1 158 LYS 7 18 59 13 22.0 -0.5 .
1 159 TRP 10 39 89 20 22.5 -0.5 .
1 160 GLU 5 8 27 6 22.2 -0.5 .
1 161 GLU 5 12 19 6 31.6 0.0 .
1 162 SER 4 6 15 5 33.3 0.1 .
1 163 GLY 3 2 26 2 7.7 -1.3 >sigma
1 164 PRO 5 14 22 8 36.4 0.3 .
1 165 GLN 7 5 28 3 10.7 -1.2 >sigma
1 166 PHE 7 8 32 3 9.4 -1.2 >sigma
1 167 ILE 6 17 52 6 11.5 -1.1 >sigma
1 168 THR 4 1 16 0 0.0 -1.8 >sigma
1 169 ASN 6 3 20 3 15.0 -0.9 .
1 170 SER 4 14 27 9 33.3 0.1 .
1 171 GLU 5 6 24 5 20.8 -0.6 .
1 172 GLU 5 7 21 6 28.6 -0.1 .
1 173 VAL 5 9 17 6 35.3 0.3 .
1 174 ARG 7 4 31 3 9.7 -1.2 >sigma
1 175 LEU 7 7 59 5 8.5 -1.3 >sigma
1 176 ARG 7 2 41 2 4.9 -1.5 >sigma
1 177 SER 4 4 20 4 20.0 -0.6 .
1 178 PHE 7 10 51 9 17.6 -0.8 .
1 179 THR 4 4 22 4 18.2 -0.7 .
1 180 THR 4 9 28 6 21.4 -0.5 .
1 181 THR 4 1 15 1 6.7 -1.4 >sigma
1 182 ILE 6 7 48 4 8.3 -1.3 >sigma
1 183 HIS 6 5 44 4 9.1 -1.3 >sigma
1 184 LYS 7 6 50 5 10.0 -1.2 >sigma
1 185 VAL 5 19 47 15 31.9 0.1 .
1 186 ASN 6 6 39 5 12.8 -1.0 >sigma
1 187 SER 4 6 34 6 17.6 -0.8 .
1 188 MET 6 9 51 5 9.8 -1.2 >sigma
1 189 VAL 5 26 45 14 31.1 0.0 .
1 190 ALA 3 16 36 14 38.9 0.5 .
1 191 TYR 6 18 42 13 31.0 0.0 .
1 192 LYS 7 10 34 5 14.7 -0.9 .
1 193 ILE 6 8 29 5 17.2 -0.8 .
1 194 PRO 5 1 12 0 0.0 -1.8 >sigma
1 195 VAL 5 1 11 1 9.1 -1.3 >sigma
1 196 ASN 6 1 11 1 9.1 -1.3 >sigma
1 197 ASP 4 0 8 0 0.0 -1.8 >sigma
2 1 SER 4 4 11 3 27.3 -0.2 .
2 2 TRP 10 34 66 24 36.4 0.3 .
2 3 TYR 6 40 73 31 42.5 0.7 .
2 4 SER 4 11 29 7 24.1 -0.4 .
2 5 TYR 6 32 53 20 37.7 0.4 .
2 6 PRO 5 1 11 1 9.1 -1.3 >sigma
2 7 PRO 5 0 26 0 0.0 -1.8 >sigma
2 8 PRO 5 1 16 0 0.0 -1.8 >sigma
2 9 GLN 7 0 10 0 0.0 -1.8 >sigma
2 10 ARG 7 0 5 0 0.0 -1.8 >sigma
stop_
save_
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