NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
554506 |
2lem   |
17717 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lem
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 216
_NOE_completeness_stats.Total_atom_count 3502
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1259
_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 29.5
_NOE_completeness_stats.Constraint_unexpanded_count 3824
_NOE_completeness_stats.Constraint_count 3824
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3098
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 5
_NOE_completeness_stats.Constraint_intraresidue_count 661
_NOE_completeness_stats.Constraint_surplus_count 186
_NOE_completeness_stats.Constraint_observed_count 2972
_NOE_completeness_stats.Constraint_expected_count 3019
_NOE_completeness_stats.Constraint_matched_count 892
_NOE_completeness_stats.Constraint_unmatched_count 2080
_NOE_completeness_stats.Constraint_exp_nonobs_count 2127
_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 914 1197 601 50.2 0.9 .
medium-range 1524 995 263 26.4 -0.0 .
long-range 534 827 28 3.4 -0.9 .
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 54 7 4 0 0 1 2 0 0 0 . 0 13.0 13.0
shell 2.00 2.50 281 92 0 71 5 5 5 1 4 1 . 0 32.7 29.6
shell 2.50 3.00 499 208 0 134 41 11 16 3 1 1 . 1 41.7 36.8
shell 3.00 3.50 776 193 0 5 97 40 31 9 4 3 . 4 24.9 31.1
shell 3.50 4.00 1409 392 0 0 3 195 106 58 16 12 . 2 27.8 29.5
shell 4.00 4.50 1994 408 0 0 0 6 168 143 45 23 . 23 20.5 25.9
shell 4.50 5.00 2849 464 0 0 0 0 23 217 103 54 . 67 16.3 22.4
shell 5.00 5.50 3592 452 0 0 0 0 0 26 186 94 . 146 12.6 19.3
shell 5.50 6.00 4417 324 0 0 0 0 0 0 31 103 . 190 7.3 16.0
shell 6.00 6.50 4592 205 0 0 0 0 0 0 0 15 . 190 4.5 13.4
shell 6.50 7.00 5144 143 0 0 0 0 0 0 0 1 . 142 2.8 11.3
shell 7.00 7.50 5461 52 0 0 0 0 0 0 0 0 . 52 1.0 9.5
shell 7.50 8.00 6223 23 0 0 0 0 0 0 0 0 . 23 0.4 7.9
shell 8.00 8.50 6735 9 0 0 0 0 0 0 0 0 . 9 0.1 6.8
shell 8.50 9.00 6986 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
sums . . 51012 2972 4 210 146 258 351 457 390 307 . 849 . .
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 ASP 4 0 2 0 0.0 -2.2 >sigma
1 2 GLU 5 1 7 0 0.0 -2.2 >sigma
1 3 PRO 5 0 9 0 0.0 -2.2 >sigma
1 4 GLN 7 4 15 2 13.3 -1.3 >sigma
1 5 SER 4 6 15 4 26.7 -0.4 .
1 6 GLN 7 13 29 5 17.2 -1.0 >sigma
1 7 TRP 10 29 34 11 32.4 0.0 .
1 8 ASP 4 24 19 9 47.4 1.0 >sigma
1 9 LYS 7 41 42 11 26.2 -0.4 .
1 10 VAL 5 53 65 16 24.6 -0.5 .
1 11 LYS 7 59 42 12 28.6 -0.3 .
1 12 ASP 4 43 19 11 57.9 1.8 >sigma
1 13 PHE 7 42 66 12 18.2 -1.0 .
1 14 ALA 3 35 32 10 31.3 -0.1 .
1 15 ASN 6 49 26 12 46.2 1.0 .
1 16 VAL 5 40 43 14 32.6 0.0 .
1 17 TYR 6 43 52 12 23.1 -0.6 .
1 18 VAL 5 52 53 16 30.2 -0.1 .
1 19 ASP 4 36 21 12 57.1 1.7 >sigma
1 20 ALA 3 31 27 12 44.4 0.8 .
1 21 VAL 5 43 51 10 19.6 -0.9 .
1 22 LYS 7 48 39 15 38.5 0.4 .
1 23 ASP 4 30 19 11 57.9 1.8 >sigma
1 24 SER 4 41 30 10 33.3 0.1 .
1 25 GLY 3 29 22 9 40.9 0.6 .
1 26 ARG 7 43 19 9 47.4 1.0 >sigma
1 27 ASP 4 33 25 10 40.0 0.5 .
1 28 TYR 6 49 59 11 18.6 -1.0 .
1 29 VAL 5 34 50 15 30.0 -0.2 .
1 30 SER 4 30 17 8 47.1 1.0 >sigma
1 31 GLN 7 43 43 11 25.6 -0.5 .
1 32 PHE 7 34 66 11 16.7 -1.1 >sigma
1 33 GLU 5 40 24 11 45.8 0.9 .
1 34 SER 4 32 16 11 68.8 2.5 >sigma
1 35 SER 4 36 23 10 43.5 0.8 .
1 36 SER 4 40 39 10 25.6 -0.5 .
1 37 LEU 7 45 27 9 33.3 0.1 .
1 38 GLY 3 21 22 9 40.9 0.6 .
1 39 GLN 7 54 44 10 22.7 -0.7 .
1 40 GLN 7 64 52 13 25.0 -0.5 .
1 41 LEU 7 53 34 13 38.2 0.4 .
1 42 ASN 6 50 35 11 31.4 -0.1 .
1 43 LEU 7 52 52 10 19.2 -0.9 .
1 44 ASN 6 38 25 14 56.0 1.7 >sigma
1 45 LEU 7 50 28 12 42.9 0.7 .
1 46 LEU 7 52 54 18 33.3 0.1 .
1 47 GLU 5 33 30 13 43.3 0.8 .
1 48 ASN 6 28 24 11 45.8 0.9 .
1 49 TRP 10 16 13 6 46.2 1.0 .
1 50 ASP 4 6 11 4 36.4 0.3 .
1 51 THR 4 12 10 6 60.0 1.9 >sigma
1 52 LEU 7 12 17 5 29.4 -0.2 .
1 53 GLY 3 7 9 3 33.3 0.1 .
1 54 SER 4 4 6 3 50.0 1.2 >sigma
1 55 THR 4 9 15 3 20.0 -0.9 .
1 56 VAL 5 11 31 3 9.7 -1.6 >sigma
1 57 SER 4 9 15 4 26.7 -0.4 .
1 58 GLN 7 17 26 8 30.8 -0.1 .
1 59 LEU 7 65 63 14 22.2 -0.7 .
1 60 GLN 7 42 42 14 33.3 0.1 .
1 61 GLU 5 35 26 11 42.3 0.7 .
1 62 ARG 7 48 36 11 30.6 -0.1 .
1 63 LEU 7 57 51 11 21.6 -0.7 .
1 64 GLY 3 23 13 6 46.2 1.0 .
1 65 PRO 5 0 23 0 0.0 -2.2 >sigma
1 66 LEU 7 40 55 8 14.5 -1.2 >sigma
1 67 THR 4 30 25 8 32.0 -0.0 .
1 68 ARG 7 20 26 10 38.5 0.4 .
1 69 ASP 4 30 20 9 45.0 0.9 .
1 70 PHE 7 34 52 9 17.3 -1.0 >sigma
1 71 TRP 10 34 26 10 38.5 0.4 .
1 72 ASP 4 36 17 9 52.9 1.4 >sigma
1 73 ASN 6 34 24 9 37.5 0.4 .
1 74 LEU 7 46 69 11 15.9 -1.1 >sigma
1 75 GLU 5 36 17 9 52.9 1.4 >sigma
1 76 LYS 7 33 29 10 34.5 0.2 .
1 77 GLU 5 57 49 12 24.5 -0.5 .
1 78 THR 4 38 29 11 37.9 0.4 .
1 79 ASP 4 30 15 10 66.7 2.4 >sigma
1 80 TRP 10 50 56 11 19.6 -0.9 .
1 81 VAL 5 45 65 15 23.1 -0.6 .
1 82 ARG 7 35 26 13 50.0 1.2 >sigma
1 83 GLN 7 33 22 10 45.5 0.9 .
1 84 GLU 5 50 43 12 27.9 -0.3 .
1 85 MET 6 33 33 9 27.3 -0.3 .
1 86 ASN 6 29 16 7 43.8 0.8 .
1 87 LYS 7 39 39 11 28.2 -0.3 .
1 88 ASP 4 38 34 11 32.4 0.0 .
1 89 LEU 7 56 47 12 25.5 -0.5 .
1 90 GLU 5 45 23 9 39.1 0.5 .
1 91 GLU 5 44 34 12 35.3 0.2 .
1 92 VAL 5 62 60 16 26.7 -0.4 .
1 93 LYS 7 65 53 15 28.3 -0.3 .
1 94 GLN 7 41 38 11 28.9 -0.2 .
1 95 LYS 7 60 59 12 20.3 -0.8 .
1 96 VAL 5 43 47 11 23.4 -0.6 .
1 97 GLN 7 26 22 7 31.8 -0.0 .
1 98 PRO 5 0 25 0 0.0 -2.2 >sigma
1 99 TYR 6 8 12 5 41.7 0.7 .
1 100 LEU 7 15 29 9 31.0 -0.1 .
1 101 ASP 4 18 13 7 53.8 1.5 >sigma
1 102 GLU 5 34 43 9 20.9 -0.8 .
1 103 PHE 7 43 39 7 17.9 -1.0 .
1 104 GLN 7 25 18 8 44.4 0.8 .
1 105 LYS 7 43 26 12 46.2 1.0 .
1 106 LYS 7 44 69 14 20.3 -0.8 .
1 107 TRP 10 33 51 9 17.6 -1.0 >sigma
1 108 LYS 7 22 17 6 35.3 0.2 .
1 109 GLU 5 39 33 9 27.3 -0.3 .
1 110 ASP 4 52 35 11 31.4 -0.1 .
1 111 VAL 5 27 33 10 30.3 -0.1 .
1 112 GLU 5 32 24 11 45.8 0.9 .
1 113 LEU 7 56 60 14 23.3 -0.6 .
1 114 TYR 6 36 50 12 24.0 -0.6 .
1 115 ARG 7 29 23 7 30.4 -0.1 .
1 116 GLN 7 36 32 10 31.3 -0.1 .
1 117 LYS 7 61 75 14 18.7 -0.9 .
1 118 ALA 3 40 28 12 42.9 0.7 .
1 119 SER 4 28 11 5 45.5 0.9 .
1 120 PRO 5 0 31 0 0.0 -2.2 >sigma
1 121 GLN 7 16 16 4 25.0 -0.5 .
1 122 GLY 3 11 28 8 28.6 -0.3 .
1 123 ALA 3 21 24 8 33.3 0.1 .
1 124 GLU 5 32 21 11 52.4 1.4 >sigma
1 125 LEU 7 39 28 12 42.9 0.7 .
1 126 GLN 7 36 34 12 35.3 0.2 .
1 127 GLU 5 29 22 13 59.1 1.9 >sigma
1 128 SER 4 21 14 8 57.1 1.7 >sigma
1 129 ALA 3 10 14 5 35.7 0.2 .
1 130 ARG 7 8 10 4 40.0 0.5 .
1 131 GLN 7 13 15 5 33.3 0.1 .
1 132 LYS 7 1 7 1 14.3 -1.3 >sigma
1 133 LEU 7 8 8 5 62.5 2.1 >sigma
1 134 GLN 7 5 9 3 33.3 0.1 .
1 135 GLU 5 2 10 2 20.0 -0.9 .
1 136 LEU 7 2 10 2 20.0 -0.9 .
1 137 GLN 7 4 9 1 11.1 -1.5 >sigma
1 138 GLY 3 4 7 1 14.3 -1.3 >sigma
1 139 ARG 7 12 17 4 23.5 -0.6 .
1 140 LEU 7 11 8 3 37.5 0.4 .
1 141 SER 4 19 18 7 38.9 0.5 .
1 142 PRO 5 0 22 0 0.0 -2.2 >sigma
1 143 VAL 5 30 39 10 25.6 -0.5 .
1 144 ALA 3 26 26 12 46.2 1.0 .
1 145 GLU 5 28 21 11 52.4 1.4 >sigma
1 146 GLU 5 33 40 9 22.5 -0.7 .
1 147 PHE 7 19 24 7 29.2 -0.2 .
1 148 ARG 7 17 19 7 36.8 0.3 .
1 149 ASP 4 16 15 8 53.3 1.5 >sigma
1 150 ARG 7 17 31 9 29.0 -0.2 .
1 151 MET 6 15 19 6 31.6 -0.1 .
1 152 ARG 7 15 14 5 35.7 0.2 .
1 153 THR 4 10 18 7 38.9 0.5 .
1 154 HIS 6 15 28 8 28.6 -0.3 .
1 155 VAL 5 25 29 10 34.5 0.2 .
1 156 ASP 4 24 17 11 64.7 2.3 >sigma
1 157 SER 4 28 20 9 45.0 0.9 .
1 158 LEU 7 36 53 11 20.8 -0.8 .
1 159 ARG 7 24 24 11 45.8 0.9 .
1 160 THR 4 26 21 11 52.4 1.4 >sigma
1 161 GLN 7 43 31 8 25.8 -0.5 .
1 162 LEU 7 41 54 10 18.5 -1.0 .
1 163 ALA 3 28 17 6 35.3 0.2 .
1 164 PRO 5 0 20 0 0.0 -2.2 >sigma
1 165 HIS 6 27 32 5 15.6 -1.2 >sigma
1 166 SER 4 21 19 7 36.8 0.3 .
1 167 GLU 5 15 14 5 35.7 0.2 .
1 168 GLN 7 23 27 9 33.3 0.1 .
1 169 MET 6 19 34 8 23.5 -0.6 .
1 170 ARG 7 16 18 7 38.9 0.5 .
1 171 GLU 5 27 29 9 31.0 -0.1 .
1 172 SER 4 33 22 12 54.5 1.5 >sigma
1 173 LEU 7 44 60 8 13.3 -1.3 >sigma
1 174 ALA 3 16 20 8 40.0 0.5 .
1 175 GLN 7 31 30 11 36.7 0.3 .
1 176 ARG 7 50 68 13 19.1 -0.9 .
1 177 LEU 7 46 47 12 25.5 -0.5 .
1 178 ALA 3 38 24 12 50.0 1.2 >sigma
1 179 GLU 5 45 33 13 39.4 0.5 .
1 180 LEU 7 52 58 11 19.0 -0.9 .
1 181 LYS 7 27 24 10 41.7 0.7 .
1 182 SER 4 17 15 6 40.0 0.5 .
1 183 ASN 6 11 9 2 22.2 -0.7 .
1 184 PRO 5 0 12 0 0.0 -2.2 >sigma
1 185 THR 4 8 10 4 40.0 0.5 .
1 186 LEU 7 11 15 6 40.0 0.5 .
1 187 ASN 6 9 7 2 28.6 -0.3 .
1 188 GLU 5 8 9 4 44.4 0.8 .
1 189 TYR 6 8 9 4 44.4 0.8 .
1 190 HIS 6 4 6 3 50.0 1.2 >sigma
1 191 SER 4 5 6 2 33.3 0.1 .
1 192 SER 4 4 8 2 25.0 -0.5 .
1 193 ALA 3 7 7 3 42.9 0.7 .
1 194 LYS 7 6 9 3 33.3 0.1 .
1 195 SER 4 7 23 4 17.4 -1.0 >sigma
1 196 HIS 6 9 10 5 50.0 1.2 >sigma
1 197 LEU 7 17 20 5 25.0 -0.5 .
1 198 LYS 7 27 35 10 28.6 -0.3 .
1 199 SER 4 23 17 10 58.8 1.8 >sigma
1 200 LEU 7 35 39 13 33.3 0.1 .
1 201 GLY 3 27 27 13 48.1 1.1 >sigma
1 202 GLU 5 15 20 6 30.0 -0.2 .
1 203 LYS 7 2 11 2 18.2 -1.0 .
1 204 ALA 3 12 20 5 25.0 -0.5 .
1 205 ARG 7 19 46 4 8.7 -1.6 >sigma
1 206 PRO 5 0 16 0 0.0 -2.2 >sigma
1 207 ALA 3 13 14 5 35.7 0.2 .
1 208 LEU 7 41 46 8 17.4 -1.0 >sigma
1 209 GLU 5 25 22 8 36.4 0.3 .
1 210 ASP 4 25 15 10 66.7 2.4 >sigma
1 211 LEU 7 26 27 9 33.3 0.1 .
1 212 ARG 7 26 41 8 19.5 -0.9 .
1 213 HIS 6 4 12 2 16.7 -1.1 >sigma
1 214 SER 4 5 9 1 11.1 -1.5 >sigma
1 215 LEU 7 3 11 1 9.1 -1.6 >sigma
1 216 MET 6 3 4 1 25.0 -0.5 .
stop_
save_
Contact the webmaster for help, if required. Monday, June 3, 2024 9:18:13 AM GMT (wattos1)