NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
493880 |
2kr9   |
16632 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kr9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 190
_NOE_completeness_stats.Total_atom_count 3079
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1077
_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 44.1
_NOE_completeness_stats.Constraint_unexpanded_count 4645
_NOE_completeness_stats.Constraint_count 4980
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3007
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 183
_NOE_completeness_stats.Constraint_intraresidue_count 1015
_NOE_completeness_stats.Constraint_surplus_count 219
_NOE_completeness_stats.Constraint_observed_count 3563
_NOE_completeness_stats.Constraint_expected_count 2912
_NOE_completeness_stats.Constraint_matched_count 1285
_NOE_completeness_stats.Constraint_unmatched_count 2278
_NOE_completeness_stats.Constraint_exp_nonobs_count 1627
_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 1207 972 600 61.7 1.0 >sigma
medium-range 1395 957 362 37.8 -0.4 .
long-range 961 983 323 32.9 -0.6 .
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 73 34 12 8 2 0 0 1 0 0 . 6 46.6 46.6
shell 2.00 2.50 240 128 15 38 40 8 1 0 0 0 . 24 53.3 51.8
shell 2.50 3.00 545 270 2 48 105 74 10 2 0 1 . 28 49.5 50.3
shell 3.00 3.50 802 356 1 0 54 118 100 16 3 4 . 60 44.4 47.5
shell 3.50 4.00 1252 497 0 0 9 94 163 108 24 6 . 93 39.7 44.1
shell 4.00 4.50 1911 619 0 0 2 11 121 164 144 55 . 122 32.4 39.5
shell 4.50 5.00 2648 536 0 0 0 0 10 112 124 114 . 176 20.2 32.7
shell 5.00 5.50 3175 512 0 0 0 0 4 15 109 137 . 247 16.1 27.7
shell 5.50 6.00 3684 336 0 0 0 0 5 10 22 55 . 244 9.1 22.9
shell 6.00 6.50 4062 148 0 0 0 0 1 1 1 18 . 127 3.6 18.7
shell 6.50 7.00 4473 68 0 0 0 0 0 0 1 9 . 58 1.5 15.3
shell 7.00 7.50 4852 33 0 0 0 0 2 0 0 7 . 24 0.7 12.8
shell 7.50 8.00 5409 13 0 0 0 0 0 0 0 4 . 9 0.2 10.7
shell 8.00 8.50 5742 3 0 0 0 0 0 0 0 0 . 3 0.1 9.1
shell 8.50 9.00 6149 4 0 0 0 0 0 0 0 0 . 4 0.1 7.9
sums . . 45017 3557 30 94 212 305 417 429 428 410 . 1,225 . .
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 0 2 0 0.0 -2.6 >sigma
1 2 PRO 5 2 5 2 40.0 -0.4 .
1 3 LEU 7 3 8 3 37.5 -0.5 .
1 4 GLY 3 3 8 3 37.5 -0.5 .
1 5 SER 4 7 6 3 50.0 0.2 .
1 6 PRO 5 10 4 2 50.0 0.2 .
1 7 GLU 5 18 5 3 60.0 0.7 .
1 8 PHE 7 18 7 3 42.9 -0.2 .
1 9 PRO 5 11 3 1 33.3 -0.8 .
1 10 GLY 3 12 7 4 57.1 0.6 .
1 11 ARG 7 8 5 4 80.0 1.8 >sigma
1 12 LYS 7 7 6 3 50.0 0.2 .
1 13 LYS 7 8 9 2 22.2 -1.4 >sigma
1 14 GLU 5 6 13 1 7.7 -2.2 >sigma
1 15 PHE 7 17 13 1 7.7 -2.2 >sigma
1 16 ILE 6 29 34 9 26.5 -1.2 >sigma
1 17 MET 6 48 54 23 42.6 -0.3 .
1 18 ALA 3 46 26 18 69.2 1.2 >sigma
1 19 GLU 5 28 27 10 37.0 -0.6 .
1 20 LEU 7 56 58 24 41.4 -0.3 .
1 21 LEU 7 72 61 26 42.6 -0.3 .
1 22 GLN 7 43 26 16 61.5 0.8 .
1 23 THR 4 43 32 15 46.9 -0.0 .
1 24 GLU 5 27 43 8 18.6 -1.6 >sigma
1 25 LYS 7 24 41 11 26.8 -1.1 >sigma
1 26 ALA 3 25 18 9 50.0 0.2 .
1 27 TYR 6 32 53 14 26.4 -1.2 >sigma
1 28 VAL 5 76 59 32 54.2 0.4 .
1 29 ARG 7 29 24 13 54.2 0.4 .
1 30 ASP 4 28 22 12 54.5 0.4 .
1 31 LEU 7 97 70 35 50.0 0.2 .
1 32 HIS 6 48 25 18 72.0 1.4 >sigma
1 33 GLU 5 33 20 10 50.0 0.2 .
1 34 CYS 4 38 26 8 30.8 -0.9 .
1 35 LEU 7 86 54 29 53.7 0.4 .
1 36 GLU 5 37 22 13 59.1 0.7 .
1 37 THR 4 52 31 20 64.5 1.0 .
1 38 TYR 6 58 55 21 38.2 -0.5 .
1 39 LEU 7 83 48 30 62.5 0.9 .
1 40 TRP 10 56 28 18 64.3 1.0 .
1 41 GLU 5 41 32 11 34.4 -0.7 .
1 42 MET 6 83 55 31 56.4 0.5 .
1 43 THR 4 44 20 16 80.0 1.8 >sigma
1 44 SER 4 26 11 8 72.7 1.4 >sigma
1 45 GLY 3 21 12 9 75.0 1.6 >sigma
1 46 VAL 5 30 20 10 50.0 0.2 .
1 47 GLU 5 21 26 8 30.8 -0.9 .
1 48 GLU 5 20 8 5 62.5 0.9 .
1 49 ILE 6 70 44 21 47.7 0.0 .
1 50 PRO 5 9 32 4 12.5 -1.9 >sigma
1 51 PRO 5 25 13 6 46.2 -0.1 .
1 52 GLY 3 31 21 13 61.9 0.8 .
1 53 ILE 6 84 78 39 50.0 0.2 .
1 54 LEU 7 61 50 26 52.0 0.3 .
1 55 ASN 6 25 23 12 52.2 0.3 .
1 56 LYS 7 40 57 15 26.3 -1.2 >sigma
1 57 GLU 5 38 29 12 41.4 -0.3 .
1 58 HIS 6 14 17 6 35.3 -0.7 .
1 59 ILE 6 54 56 24 42.9 -0.2 .
1 60 ILE 6 99 74 42 56.8 0.5 .
1 61 PHE 7 66 61 20 32.8 -0.8 .
1 62 GLY 3 29 12 9 75.0 1.6 >sigma
1 63 ASN 6 19 13 6 46.2 -0.1 .
1 64 ILE 6 71 55 22 40.0 -0.4 .
1 65 GLN 7 56 24 17 70.8 1.3 >sigma
1 66 GLU 5 27 26 5 19.2 -1.6 >sigma
1 67 ILE 6 62 49 16 32.7 -0.8 .
1 68 TYR 6 91 61 36 59.0 0.7 .
1 69 ASP 4 46 18 12 66.7 1.1 >sigma
1 70 PHE 7 24 35 12 34.3 -0.7 .
1 71 HIS 6 43 32 12 37.5 -0.5 .
1 72 ASN 6 42 33 15 45.5 -0.1 .
1 73 ASN 6 29 15 8 53.3 0.3 .
1 74 ILE 6 58 32 20 62.5 0.9 .
1 75 PHE 7 44 48 14 29.2 -1.0 >sigma
1 76 LEU 7 43 67 16 23.9 -1.3 >sigma
1 77 LYS 7 30 27 11 40.7 -0.4 .
1 78 GLU 5 40 24 12 50.0 0.2 .
1 79 LEU 7 57 71 20 28.2 -1.1 >sigma
1 80 GLU 5 35 32 17 53.1 0.3 .
1 81 LYS 7 36 19 12 63.2 0.9 .
1 82 TYR 6 82 54 35 64.8 1.0 .
1 83 GLU 5 43 28 20 71.4 1.4 >sigma
1 84 GLN 7 36 16 12 75.0 1.6 >sigma
1 85 LEU 7 63 32 17 53.1 0.3 .
1 86 PRO 5 25 35 11 31.4 -0.9 .
1 87 GLU 5 32 15 9 60.0 0.7 .
1 88 ASP 4 39 20 14 70.0 1.3 >sigma
1 89 VAL 5 64 46 27 58.7 0.6 .
1 90 GLY 3 19 21 7 33.3 -0.8 .
1 91 HIS 6 22 17 5 29.4 -1.0 .
1 92 CYS 4 54 27 19 70.4 1.3 >sigma
1 93 PHE 7 62 55 15 27.3 -1.1 >sigma
1 94 VAL 5 66 40 20 50.0 0.2 .
1 95 THR 4 46 22 15 68.2 1.2 >sigma
1 96 TRP 10 62 44 21 47.7 0.0 .
1 97 ALA 3 46 23 14 60.9 0.8 .
1 98 ASP 4 32 9 7 77.8 1.7 >sigma
1 99 LYS 7 36 35 11 31.4 -0.9 .
1 100 PHE 7 57 57 18 31.6 -0.9 .
1 101 GLN 7 30 20 12 60.0 0.7 .
1 102 MET 6 41 30 12 40.0 -0.4 .
1 103 TYR 6 50 43 15 34.9 -0.7 .
1 104 VAL 5 71 47 25 53.2 0.3 .
1 105 THR 4 41 19 14 73.7 1.5 >sigma
1 106 TYR 6 37 40 15 37.5 -0.5 .
1 107 CYS 4 24 21 13 61.9 0.8 .
1 108 LYS 7 39 31 16 51.6 0.2 .
1 109 ASN 6 16 18 7 38.9 -0.5 .
1 110 LYS 7 26 36 10 27.8 -1.1 >sigma
1 111 PRO 5 20 23 7 30.4 -0.9 .
1 112 ASP 4 24 16 11 68.8 1.2 >sigma
1 113 SER 4 28 25 8 32.0 -0.8 .
1 114 ASN 6 42 30 14 46.7 -0.0 .
1 115 GLN 7 52 23 18 78.3 1.7 >sigma
1 116 LEU 7 70 59 27 45.8 -0.1 .
1 117 ILE 6 65 64 31 48.4 0.1 .
1 118 LEU 7 42 27 16 59.3 0.7 .
1 119 GLU 5 40 19 15 78.9 1.8 >sigma
1 120 HIS 6 49 17 10 58.8 0.6 .
1 121 ALA 3 46 32 19 59.4 0.7 .
1 122 GLY 3 25 9 8 88.9 2.3 >sigma
1 123 THR 4 20 10 8 80.0 1.8 >sigma
1 124 PHE 7 74 47 17 36.2 -0.6 .
1 125 PHE 7 57 65 27 41.5 -0.3 .
1 126 ASP 4 32 15 10 66.7 1.1 >sigma
1 127 GLU 5 25 18 10 55.6 0.5 .
1 128 ILE 6 80 60 31 51.7 0.3 .
1 129 GLN 7 32 38 10 26.3 -1.2 >sigma
1 130 GLN 7 23 18 9 50.0 0.2 .
1 131 ARG 7 36 24 16 66.7 1.1 >sigma
1 132 HIS 6 53 26 21 80.8 1.9 >sigma
1 133 GLY 3 20 11 8 72.7 1.4 >sigma
1 134 LEU 7 61 49 26 53.1 0.3 .
1 135 ALA 3 18 14 9 64.3 1.0 .
1 136 ASN 6 25 16 12 75.0 1.6 >sigma
1 137 SER 4 17 15 6 40.0 -0.4 .
1 138 ILE 6 70 60 33 55.0 0.4 .
1 139 SER 4 25 23 13 56.5 0.5 .
1 140 SER 4 25 16 8 50.0 0.2 .
1 141 TYR 6 56 43 10 23.3 -1.3 >sigma
1 142 LEU 7 58 59 20 33.9 -0.7 .
1 143 ILE 6 47 40 22 55.0 0.4 .
1 144 LYS 7 20 39 5 12.8 -1.9 >sigma
1 145 PRO 5 23 37 8 21.6 -1.4 >sigma
1 146 VAL 5 41 39 15 38.5 -0.5 .
1 147 GLN 7 32 29 17 58.6 0.6 .
1 148 ARG 7 26 47 12 25.5 -1.2 >sigma
1 149 VAL 5 41 36 15 41.7 -0.3 .
1 150 THR 4 42 21 13 61.9 0.8 .
1 151 LYS 7 16 44 8 18.2 -1.6 >sigma
1 152 TYR 6 46 49 8 16.3 -1.7 >sigma
1 153 GLN 7 47 34 16 47.1 -0.0 .
1 154 LEU 7 25 30 9 30.0 -1.0 .
1 155 LEU 7 49 56 16 28.6 -1.0 >sigma
1 156 LEU 7 68 70 24 34.3 -0.7 .
1 157 LYS 7 25 36 9 25.0 -1.2 >sigma
1 158 GLU 5 32 27 11 40.7 -0.4 .
1 159 LEU 7 37 50 8 16.0 -1.7 >sigma
1 160 LEU 7 29 63 14 22.2 -1.4 >sigma
1 161 THR 4 26 13 9 69.2 1.2 >sigma
1 162 CYS 4 13 9 6 66.7 1.1 >sigma
1 163 CYS 4 10 6 2 33.3 -0.8 .
1 164 GLU 5 5 7 1 14.3 -1.8 >sigma
1 165 GLU 5 8 8 2 25.0 -1.2 >sigma
1 166 GLY 3 9 7 4 57.1 0.6 .
1 167 LYS 7 14 12 4 33.3 -0.8 .
1 168 GLY 3 9 12 3 25.0 -1.2 >sigma
1 169 GLU 5 16 22 4 18.2 -1.6 >sigma
1 170 LEU 7 27 50 13 26.0 -1.2 >sigma
1 171 LYS 7 25 31 12 38.7 -0.5 .
1 172 ASP 4 31 21 11 52.4 0.3 .
1 173 GLY 3 34 29 11 37.9 -0.5 .
1 174 LEU 7 54 68 25 36.8 -0.6 .
1 175 GLU 5 41 31 16 51.6 0.2 .
1 176 VAL 5 53 40 17 42.5 -0.3 .
1 177 MET 6 57 49 20 40.8 -0.4 .
1 178 LEU 7 50 37 17 45.9 -0.1 .
1 179 SER 4 31 20 16 80.0 1.8 >sigma
1 180 VAL 5 42 47 20 42.6 -0.3 .
1 181 PRO 5 26 24 11 45.8 -0.1 .
1 182 LYS 7 32 30 18 60.0 0.7 .
1 183 LYS 7 41 44 18 40.9 -0.3 .
1 184 ALA 3 40 27 15 55.6 0.5 .
1 185 ASN 6 28 13 9 69.2 1.2 >sigma
1 186 ASP 4 27 20 8 40.0 -0.4 .
1 187 ALA 3 20 20 7 35.0 -0.7 .
1 188 MET 6 18 11 5 45.5 -0.1 .
1 189 HIS 6 7 4 2 50.0 0.2 .
1 190 VAL 5 7 3 3 100.0 2.9 >sigma
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 6:46:25 AM GMT (wattos1)