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 |
|
|
511831 |
2l3t   |
17202 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l3t
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 199
_NOE_completeness_stats.Total_atom_count 3331
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1175
_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 47.9
_NOE_completeness_stats.Constraint_unexpanded_count 2784
_NOE_completeness_stats.Constraint_count 2784
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2522
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 10
_NOE_completeness_stats.Constraint_intraresidue_count 548
_NOE_completeness_stats.Constraint_surplus_count 82
_NOE_completeness_stats.Constraint_observed_count 2144
_NOE_completeness_stats.Constraint_expected_count 2454
_NOE_completeness_stats.Constraint_matched_count 1176
_NOE_completeness_stats.Constraint_unmatched_count 968
_NOE_completeness_stats.Constraint_exp_nonobs_count 1278
_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 846 873 535 61.3 1.0 .
medium-range 601 582 259 44.5 -0.3 .
long-range 697 999 382 38.2 -0.7 .
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 6 6 0 2 1 1 2 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 202 155 52 28 25 26 9 9 6 0 . 0 76.7 77.4
shell 2.50 3.00 437 271 0 65 22 64 61 35 21 3 . 0 62.0 67.0
shell 3.00 3.50 671 310 0 1 9 98 92 67 35 5 . 3 46.2 56.4
shell 3.50 4.00 1138 434 0 0 1 94 68 122 131 15 . 3 38.1 47.9
shell 4.00 4.50 1749 434 0 0 0 0 56 165 166 35 . 12 24.8 38.3
shell 4.50 5.00 2468 280 0 0 0 0 0 37 147 71 . 25 11.3 28.3
shell 5.00 5.50 3126 163 0 0 0 0 0 0 28 75 . 60 5.2 21.0
shell 5.50 6.00 3670 80 0 0 0 0 0 0 0 16 . 64 2.2 15.8
shell 6.00 6.50 4204 11 0 0 0 0 0 0 0 0 . 11 0.3 12.1
shell 6.50 7.00 4439 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7
shell 7.00 7.50 4655 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 7.50 8.00 5250 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 8.00 8.50 5600 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.50 9.00 6099 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
sums . . 43714 2144 52 96 58 283 288 435 534 220 . 178 . .
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 THR 4 6 8 4 50.0 0.0 .
1 2 HIS 6 6 11 3 27.3 -1.2 >sigma
1 3 ARG 7 16 15 10 66.7 0.9 .
1 4 VAL 5 24 42 18 42.9 -0.4 .
1 5 ILE 6 24 29 15 51.7 0.1 .
1 6 ASN 6 19 13 9 69.2 1.1 >sigma
1 7 HIS 6 19 21 7 33.3 -0.9 .
1 8 PRO 5 1 13 1 7.7 -2.3 >sigma
1 9 TYR 6 16 31 9 29.0 -1.1 >sigma
1 10 TYR 6 48 37 19 51.4 0.1 .
1 11 PHE 7 22 25 9 36.0 -0.7 .
1 12 PRO 5 4 12 2 16.7 -1.8 >sigma
1 13 PHE 7 22 25 10 40.0 -0.5 .
1 14 ASN 6 20 22 10 45.5 -0.2 .
1 15 GLY 3 13 15 7 46.7 -0.2 .
1 16 ARG 7 16 12 7 58.3 0.5 .
1 17 GLN 7 27 29 13 44.8 -0.3 .
1 18 ALA 3 31 27 14 51.9 0.1 .
1 19 GLU 5 12 23 8 34.8 -0.8 .
1 20 ASP 4 13 16 9 56.3 0.4 .
1 21 TYR 6 20 24 13 54.2 0.2 .
1 22 LEU 7 26 56 12 21.4 -1.5 >sigma
1 23 ARG 7 12 24 6 25.0 -1.3 >sigma
1 24 SER 4 4 11 3 27.3 -1.2 >sigma
1 25 LYS 7 20 33 10 30.3 -1.0 >sigma
1 26 GLU 5 14 10 6 60.0 0.6 .
1 27 ARG 7 13 17 9 52.9 0.2 .
1 28 GLY 3 15 13 7 53.8 0.2 .
1 29 GLU 5 16 24 9 37.5 -0.7 .
1 30 PHE 7 29 42 14 33.3 -0.9 .
1 31 VAL 5 32 35 18 51.4 0.1 .
1 32 ILE 6 36 53 21 39.6 -0.5 .
1 33 ARG 7 14 29 5 17.2 -1.7 >sigma
1 34 GLN 7 11 19 6 31.6 -1.0 .
1 35 SER 4 12 16 8 50.0 0.0 .
1 36 SER 4 1 7 1 14.3 -1.9 >sigma
1 37 ARG 7 7 9 6 66.7 0.9 .
1 38 GLY 3 9 16 8 50.0 0.0 .
1 39 ASP 4 7 8 6 75.0 1.4 >sigma
1 40 ASP 4 8 11 7 63.6 0.8 .
1 41 HIS 6 15 21 9 42.9 -0.4 .
1 42 LEU 7 27 35 13 37.1 -0.7 .
1 43 VAL 5 30 32 19 59.4 0.5 .
1 44 ILE 6 27 52 19 36.5 -0.7 .
1 45 THR 4 28 31 14 45.2 -0.2 .
1 46 TRP 10 37 55 22 40.0 -0.5 .
1 47 LYS 7 17 45 9 20.0 -1.6 >sigma
1 48 LEU 7 33 48 19 39.6 -0.5 .
1 49 ASP 4 19 21 11 52.4 0.2 .
1 50 LYS 7 4 10 3 30.0 -1.1 >sigma
1 51 ASP 4 1 9 1 11.1 -2.1 >sigma
1 52 LEU 7 11 41 7 17.1 -1.8 >sigma
1 53 PHE 7 21 45 8 17.8 -1.7 >sigma
1 54 GLN 7 30 26 16 61.5 0.6 .
1 55 HIS 6 17 16 12 75.0 1.4 >sigma
1 56 ILE 6 28 33 17 51.5 0.1 .
1 57 ASP 4 13 11 6 54.5 0.3 .
1 58 ILE 6 19 48 10 20.8 -1.6 >sigma
1 59 GLN 7 12 17 8 47.1 -0.1 .
1 60 GLU 5 15 21 10 47.6 -0.1 .
1 61 LEU 7 18 27 10 37.0 -0.7 .
1 62 GLU 5 9 21 7 33.3 -0.9 .
1 63 LYS 7 7 10 4 40.0 -0.5 .
1 64 GLU 5 12 9 6 66.7 0.9 .
1 65 ASN 6 16 18 9 50.0 0.0 .
1 66 PRO 5 4 8 3 37.5 -0.7 .
1 67 LEU 7 6 11 4 36.4 -0.7 .
1 68 ALA 3 19 20 13 65.0 0.8 .
1 69 LEU 7 12 9 6 66.7 0.9 .
1 70 GLY 3 14 15 7 46.7 -0.2 .
1 71 LYS 7 15 13 5 38.5 -0.6 .
1 72 VAL 5 32 41 21 51.2 0.1 .
1 73 LEU 7 29 38 17 44.7 -0.3 .
1 74 ILE 6 44 36 24 66.7 0.9 .
1 75 VAL 5 37 45 21 46.7 -0.2 .
1 76 ASP 4 17 11 5 45.5 -0.2 .
1 77 ASN 6 12 7 5 71.4 1.2 >sigma
1 78 GLN 7 22 14 8 57.1 0.4 .
1 79 LYS 7 29 24 16 66.7 0.9 .
1 80 TYR 6 52 41 26 63.4 0.7 .
1 81 ASN 6 16 13 12 92.3 2.3 >sigma
1 82 ASP 4 19 16 12 75.0 1.4 >sigma
1 83 LEU 7 26 38 12 31.6 -1.0 .
1 84 ASP 4 23 16 13 81.3 1.7 >sigma
1 85 GLN 7 38 31 19 61.3 0.6 .
1 86 ILE 6 42 55 20 36.4 -0.7 .
1 87 ILE 6 34 45 21 46.7 -0.2 .
1 88 VAL 5 27 28 19 67.9 1.0 .
1 89 GLU 5 21 20 13 65.0 0.8 .
1 90 TYR 6 24 33 15 45.5 -0.2 .
1 91 LEU 7 31 37 18 48.6 -0.1 .
1 92 GLN 7 25 21 15 71.4 1.2 >sigma
1 93 ASN 6 26 14 10 71.4 1.2 >sigma
1 94 LYS 7 32 43 17 39.5 -0.5 .
1 95 VAL 5 35 31 18 58.1 0.5 .
1 96 ARG 7 25 19 12 63.2 0.7 .
1 97 LEU 7 37 34 20 58.8 0.5 .
1 98 LEU 7 31 27 16 59.3 0.5 .
1 99 ASN 6 24 16 11 68.8 1.0 >sigma
1 100 GLU 5 23 18 13 72.2 1.2 >sigma
1 101 MET 6 36 41 22 53.7 0.2 .
1 102 THR 4 25 21 14 66.7 0.9 .
1 103 SER 4 13 12 7 58.3 0.5 .
1 104 SER 4 22 18 11 61.1 0.6 .
1 105 GLU 5 15 9 7 77.8 1.5 >sigma
1 106 LYS 7 18 26 9 34.6 -0.8 .
1 107 PHE 7 50 38 19 50.0 0.0 .
1 108 LYS 7 27 13 7 53.8 0.2 .
1 109 SER 4 17 9 4 44.4 -0.3 .
1 110 GLY 3 13 12 5 41.7 -0.4 .
1 111 THR 4 17 13 10 76.9 1.5 >sigma
1 112 LYS 7 15 12 8 66.7 0.9 .
1 113 LYS 7 17 17 12 70.6 1.1 >sigma
1 114 ASP 4 27 22 14 63.6 0.8 .
1 115 VAL 5 34 38 26 68.4 1.0 >sigma
1 116 VAL 5 31 28 19 67.9 1.0 .
1 117 LYS 7 25 19 15 78.9 1.6 >sigma
1 118 PHE 7 30 39 20 51.3 0.1 .
1 119 ILE 6 41 58 23 39.7 -0.5 .
1 120 GLU 5 28 28 19 67.9 1.0 .
1 121 ASP 4 28 16 14 87.5 2.1 >sigma
1 122 TYR 6 33 31 17 54.8 0.3 .
1 123 SER 4 33 24 15 62.5 0.7 .
1 124 ARG 7 23 18 11 61.1 0.6 .
1 125 VAL 5 27 20 13 65.0 0.8 .
1 126 ASN 6 23 27 10 37.0 -0.7 .
1 127 PRO 5 12 20 10 50.0 0.0 .
1 128 ASN 6 19 12 9 75.0 1.4 >sigma
1 129 LYS 7 16 18 11 61.1 0.6 .
1 130 SER 4 21 18 16 88.9 2.1 >sigma
1 131 VAL 5 41 35 21 60.0 0.6 .
1 132 TYR 6 29 39 14 35.9 -0.7 .
1 133 TYR 6 28 33 14 42.4 -0.4 .
1 134 PHE 7 50 48 22 45.8 -0.2 .
1 135 SER 4 27 22 13 59.1 0.5 .
1 136 LEU 7 32 27 16 59.3 0.5 .
1 137 ASN 6 12 18 6 33.3 -0.9 .
1 138 HIS 6 2 8 1 12.5 -2.0 >sigma
1 139 ASP 4 6 8 4 50.0 0.0 .
1 140 ASN 6 10 12 5 41.7 -0.4 .
1 141 PRO 5 10 22 6 27.3 -1.2 >sigma
1 142 GLY 3 7 11 5 45.5 -0.2 .
1 143 TRP 10 13 25 8 32.0 -1.0 .
1 144 PHE 7 31 48 21 43.8 -0.3 .
1 145 TYR 6 25 27 10 37.0 -0.7 .
1 146 LEU 7 41 51 30 58.8 0.5 .
1 147 MET 6 38 35 21 60.0 0.6 .
1 148 PHE 7 40 57 22 38.6 -0.6 .
1 149 LYS 7 30 60 20 33.3 -0.9 .
1 150 ILE 6 30 37 23 62.2 0.7 .
1 151 ASN 6 26 25 13 52.0 0.1 .
1 152 ALA 3 19 20 14 70.0 1.1 >sigma
1 153 ASN 6 17 9 9 100.0 2.7 >sigma
1 154 SER 4 19 23 13 56.5 0.4 .
1 155 LYS 7 11 11 7 63.6 0.8 .
1 156 LEU 7 29 36 16 44.4 -0.3 .
1 157 TYR 6 18 28 8 28.6 -1.1 >sigma
1 158 THR 4 28 18 12 66.7 0.9 .
1 159 TRP 10 31 32 20 62.5 0.7 .
1 160 ASN 6 14 13 9 69.2 1.1 >sigma
1 161 VAL 5 46 47 31 66.0 0.9 .
1 162 LYS 7 26 29 15 51.7 0.1 .
1 163 LEU 7 26 35 13 37.1 -0.7 .
1 164 THR 4 23 26 15 57.7 0.4 .
1 165 ASN 6 10 7 4 57.1 0.4 .
1 166 THR 4 16 12 7 58.3 0.5 .
1 167 GLY 3 17 11 7 63.6 0.8 .
1 168 TYR 6 32 40 19 47.5 -0.1 .
1 169 PHE 7 24 40 16 40.0 -0.5 .
1 170 LEU 7 32 53 20 37.7 -0.6 .
1 171 VAL 5 26 23 12 52.2 0.1 .
1 172 ASN 6 15 10 6 60.0 0.6 .
1 173 TYR 6 26 21 11 52.4 0.2 .
1 174 ASN 6 19 19 9 47.4 -0.1 .
1 175 TYR 6 15 44 4 9.1 -2.2 >sigma
1 176 PRO 5 6 11 3 27.3 -1.2 >sigma
1 177 SER 4 21 20 7 35.0 -0.8 .
1 178 VAL 5 34 31 19 61.3 0.6 .
1 179 ILE 6 27 27 16 59.3 0.5 .
1 180 GLN 7 24 33 16 48.5 -0.1 .
1 181 LEU 7 33 53 17 32.1 -0.9 .
1 182 CYS 4 21 21 10 47.6 -0.1 .
1 183 ASN 6 20 16 11 68.8 1.0 >sigma
1 184 GLY 3 18 15 9 60.0 0.6 .
1 185 PHE 7 28 41 16 39.0 -0.6 .
1 186 LYS 7 25 25 15 60.0 0.6 .
1 187 THR 4 28 18 16 88.9 2.1 >sigma
1 188 LEU 7 27 24 14 58.3 0.5 .
1 189 LEU 7 51 41 31 75.6 1.4 >sigma
1 190 LYS 7 23 18 14 77.8 1.5 >sigma
1 191 SER 4 17 15 8 53.3 0.2 .
1 192 LEU 7 23 26 10 38.5 -0.6 .
1 193 GLU 5 18 19 11 57.9 0.4 .
1 194 HIS 6 6 12 4 33.3 -0.9 .
1 195 HIS 6 1 10 1 10.0 -2.1 >sigma
1 196 HIS 6 0 7 0 0.0 -2.7 >sigma
1 197 HIS 6 0 8 0 0.0 -2.7 >sigma
1 198 HIS 6 0 8 0 0.0 -2.7 >sigma
1 199 HIS 6 0 4 0 0.0 -2.7 >sigma
stop_
save_
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