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 |
|
|
399014 |
1tr4   |
5898 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1tr4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 226
_NOE_completeness_stats.Total_atom_count 3427
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1199
_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 18.4
_NOE_completeness_stats.Constraint_unexpanded_count 2749
_NOE_completeness_stats.Constraint_count 2749
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3247
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1217
_NOE_completeness_stats.Constraint_intraresidue_count 359
_NOE_completeness_stats.Constraint_surplus_count 50
_NOE_completeness_stats.Constraint_observed_count 1123
_NOE_completeness_stats.Constraint_expected_count 3220
_NOE_completeness_stats.Constraint_matched_count 592
_NOE_completeness_stats.Constraint_unmatched_count 531
_NOE_completeness_stats.Constraint_exp_nonobs_count 2628
_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 441 987 350 35.5 0.8 .
medium-range 500 861 186 21.6 0.1 .
long-range 182 1372 56 4.1 -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 36 10 0 7 0 1 0 0 1 0 . 1 27.8 27.8
shell 2.00 2.50 222 59 0 34 0 19 0 0 4 0 . 2 26.6 26.7
shell 2.50 3.00 625 161 0 29 0 95 0 0 22 0 . 15 25.8 26.0
shell 3.00 3.50 895 140 0 1 0 62 0 0 56 1 . 20 15.6 20.8
shell 3.50 4.00 1442 222 0 0 0 56 0 0 117 0 . 49 15.4 18.4
shell 4.00 4.50 2261 217 0 0 0 1 0 0 88 0 . 128 9.6 14.8
shell 4.50 5.00 3158 175 0 0 0 0 0 1 43 0 . 131 5.5 11.4
shell 5.00 5.50 3955 83 0 0 0 0 0 0 7 0 . 76 2.1 8.5
shell 5.50 6.00 4624 46 0 0 0 0 0 0 0 0 . 46 1.0 6.5
shell 6.00 6.50 4861 10 0 0 0 0 0 0 0 0 . 10 0.2 5.1
shell 6.50 7.00 5328 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 7.00 7.50 5764 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 7.50 8.00 6592 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
shell 8.00 8.50 7122 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
shell 8.50 9.00 7462 0 0 0 0 0 0 0 0 0 . 0 0.0 2.1
sums . . 54347 1123 0 71 0 234 0 1 338 1 . 478 . .
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 MET 6 0 3 0 0.0 -1.4 >sigma
1 2 GLU 5 1 8 0 0.0 -1.4 >sigma
1 3 GLY 3 1 8 1 12.5 -0.6 .
1 4 CYS 4 9 18 7 38.9 1.1 >sigma
1 5 VAL 5 5 43 5 11.6 -0.7 .
1 6 SER 4 8 9 3 33.3 0.7 .
1 7 ASN 6 4 12 2 16.7 -0.4 .
1 8 LEU 7 1 32 1 3.1 -1.2 >sigma
1 9 MET 6 0 21 0 0.0 -1.4 >sigma
1 10 VAL 5 8 57 6 10.5 -0.8 .
1 11 CYS 4 9 33 8 24.2 0.1 .
1 12 ASN 6 13 41 7 17.1 -0.3 .
1 13 LEU 7 11 65 9 13.8 -0.5 .
1 14 ALA 3 7 39 3 7.7 -0.9 .
1 15 TYR 6 11 43 8 18.6 -0.2 .
1 16 SER 4 15 18 11 61.1 2.5 >sigma
1 17 GLY 3 18 21 13 61.9 2.6 >sigma
1 18 LYS 7 17 43 12 27.9 0.4 .
1 19 LEU 7 11 51 5 9.8 -0.8 .
1 20 GLU 5 11 15 8 53.3 2.0 >sigma
1 21 GLU 5 10 31 5 16.1 -0.4 .
1 22 LEU 7 10 75 4 5.3 -1.1 >sigma
1 23 LYS 7 12 48 10 20.8 -0.1 .
1 24 GLU 5 16 21 9 42.9 1.3 >sigma
1 25 SER 4 8 20 5 25.0 0.2 .
1 26 ILE 6 11 64 6 9.4 -0.8 .
1 27 LEU 7 18 25 12 48.0 1.7 >sigma
1 28 ALA 3 13 11 7 63.6 2.7 >sigma
1 29 ASP 4 17 19 7 36.8 0.9 .
1 30 LYS 7 11 11 6 54.5 2.1 >sigma
1 31 SER 4 9 10 6 60.0 2.4 >sigma
1 32 LEU 7 7 43 5 11.6 -0.7 .
1 33 ALA 3 8 28 5 17.9 -0.3 .
1 34 THR 4 9 20 6 30.0 0.5 .
1 35 ARG 7 12 23 7 30.4 0.5 .
1 36 THR 4 9 16 6 37.5 1.0 .
1 37 ASP 4 9 13 5 38.5 1.0 >sigma
1 38 GLN 7 11 10 3 30.0 0.5 .
1 39 ASP 4 13 15 5 33.3 0.7 .
1 40 SER 4 9 15 6 40.0 1.1 >sigma
1 41 ARG 7 8 28 4 14.3 -0.5 .
1 42 THR 4 16 20 4 20.0 -0.1 .
1 43 ALA 3 5 30 3 10.0 -0.8 .
1 44 LEU 7 9 43 4 9.3 -0.8 .
1 45 HIS 6 21 29 5 17.2 -0.3 .
1 46 TRP 10 18 50 6 12.0 -0.7 .
1 47 ALA 3 15 37 8 21.6 -0.0 .
1 48 CYS 4 14 32 8 25.0 0.2 .
1 49 SER 4 9 18 6 33.3 0.7 .
1 50 ALA 3 8 19 4 21.1 -0.1 .
1 51 GLY 3 8 18 4 22.2 -0.0 .
1 52 HIS 6 23 34 10 29.4 0.5 .
1 53 THR 4 10 25 7 28.0 0.4 .
1 54 GLU 5 12 25 8 32.0 0.6 .
1 55 ILE 6 8 77 5 6.5 -1.0 >sigma
1 56 VAL 5 9 47 6 12.8 -0.6 .
1 57 GLU 5 10 25 7 28.0 0.4 .
1 58 PHE 7 16 70 8 11.4 -0.7 .
1 59 LEU 7 15 60 7 11.7 -0.7 .
1 60 LEU 7 12 41 5 12.2 -0.7 .
1 61 GLN 7 21 33 12 36.4 0.9 .
1 62 LEU 7 21 38 12 31.6 0.6 .
1 63 GLY 3 12 12 6 50.0 1.8 >sigma
1 64 VAL 5 9 40 4 10.0 -0.8 .
1 65 PRO 5 10 22 6 27.3 0.3 .
1 66 VAL 5 10 45 6 13.3 -0.6 .
1 67 ASN 6 17 27 12 44.4 1.4 >sigma
1 68 ASP 4 8 15 5 33.3 0.7 .
1 69 LYS 7 6 20 2 10.0 -0.8 .
1 70 ASP 4 5 20 2 10.0 -0.8 .
1 71 ASP 4 4 13 2 15.4 -0.4 .
1 72 ALA 3 6 23 5 21.7 -0.0 .
1 73 GLY 3 8 14 3 21.4 -0.1 .
1 74 TRP 10 13 52 5 9.6 -0.8 .
1 75 SER 4 7 21 1 4.8 -1.1 >sigma
1 76 PRO 5 0 45 0 0.0 -1.4 >sigma
1 77 LEU 7 2 42 1 2.4 -1.3 >sigma
1 78 HIS 6 22 44 5 11.4 -0.7 .
1 79 ILE 6 2 44 1 2.3 -1.3 >sigma
1 80 ALA 3 5 38 4 10.5 -0.8 .
1 81 ALA 3 9 33 6 18.2 -0.3 .
1 82 SER 4 9 20 4 20.0 -0.1 .
1 83 ALA 3 5 14 5 35.7 0.9 .
1 84 GLY 3 8 19 6 31.6 0.6 .
1 85 ARG 7 8 40 6 15.0 -0.5 .
1 86 ASP 4 9 15 6 40.0 1.1 >sigma
1 87 GLU 5 10 18 8 44.4 1.4 >sigma
1 88 ILE 6 8 68 4 5.9 -1.1 >sigma
1 89 VAL 5 11 45 6 13.3 -0.6 .
1 90 LYS 7 11 27 5 18.5 -0.2 .
1 91 ALA 3 11 20 6 30.0 0.5 .
1 92 LEU 7 9 54 6 11.1 -0.7 .
1 93 LEU 7 12 30 6 20.0 -0.1 .
1 94 GLY 3 10 11 8 72.7 3.3 >sigma
1 95 LYS 7 10 42 7 16.7 -0.4 .
1 96 GLY 3 7 7 6 85.7 4.1 >sigma
1 97 ALA 3 8 36 5 13.9 -0.5 .
1 98 GLN 7 19 36 12 33.3 0.7 .
1 99 VAL 5 12 35 7 20.0 -0.1 .
1 100 ASN 6 23 22 8 36.4 0.9 .
1 101 ALA 3 16 29 6 20.7 -0.1 .
1 102 VAL 5 17 26 7 26.9 0.3 .
1 103 ASN 6 18 40 6 15.0 -0.5 .
1 104 GLN 7 4 25 2 8.0 -0.9 .
1 105 ASN 6 10 13 4 30.8 0.6 .
1 106 GLY 3 23 21 12 57.1 2.3 >sigma
1 107 CYS 4 14 24 7 29.2 0.4 .
1 108 THR 4 18 23 6 26.1 0.2 .
1 109 PRO 5 0 37 0 0.0 -1.4 >sigma
1 110 LEU 7 4 36 2 5.6 -1.1 >sigma
1 111 HIS 6 21 26 9 34.6 0.8 .
1 112 TYR 6 16 34 6 17.6 -0.3 .
1 113 ALA 3 11 24 6 25.0 0.2 .
1 114 ALA 3 5 28 3 10.7 -0.7 .
1 115 SER 4 6 13 4 30.8 0.6 .
1 116 LYS 7 7 18 4 22.2 -0.0 .
1 117 ASN 6 10 10 5 50.0 1.8 >sigma
1 118 ARG 7 11 39 5 12.8 -0.6 .
1 119 HIS 6 15 38 7 18.4 -0.3 .
1 120 GLU 5 8 12 4 33.3 0.7 .
1 121 ILE 6 3 61 2 3.3 -1.2 >sigma
1 122 ALA 3 6 24 3 12.5 -0.6 .
1 123 VAL 5 10 33 5 15.2 -0.5 .
1 124 MET 6 8 31 6 19.4 -0.2 .
1 125 LEU 7 7 39 3 7.7 -0.9 .
1 126 LEU 7 8 51 4 7.8 -0.9 .
1 127 GLU 5 16 17 8 47.1 1.6 >sigma
1 128 GLY 3 10 17 7 41.2 1.2 >sigma
1 129 GLY 3 10 12 5 41.7 1.3 >sigma
1 130 ALA 3 14 38 6 15.8 -0.4 .
1 131 ASN 6 15 22 8 36.4 0.9 .
1 132 PRO 5 1 28 1 3.6 -1.2 >sigma
1 133 ASP 4 2 17 2 11.8 -0.7 .
1 134 ALA 3 11 18 5 27.8 0.4 .
1 135 LYS 7 9 42 4 9.5 -0.8 .
1 136 ASP 4 8 20 5 25.0 0.2 .
1 137 HIS 6 12 15 5 33.3 0.7 .
1 138 TYR 6 8 21 5 23.8 0.1 .
1 139 GLU 5 11 26 6 23.1 0.1 .
1 140 ALA 3 10 20 6 30.0 0.5 .
1 141 THR 4 12 28 4 14.3 -0.5 .
1 142 ALA 3 4 28 3 10.7 -0.7 .
1 143 MET 6 7 45 4 8.9 -0.9 .
1 144 HIS 6 18 37 9 24.3 0.1 .
1 145 ARG 7 7 22 4 18.2 -0.3 .
1 146 ALA 3 5 23 2 8.7 -0.9 .
1 147 ALA 3 3 23 1 4.3 -1.2 >sigma
1 148 ALA 3 5 19 3 15.8 -0.4 .
1 149 LYS 7 5 11 3 27.3 0.3 .
1 150 GLY 3 0 8 0 0.0 -1.4 >sigma
1 151 ASN 6 5 16 2 12.5 -0.6 .
1 152 LEU 7 4 30 3 10.0 -0.8 .
1 153 LYS 7 6 23 4 17.4 -0.3 .
1 154 MET 6 2 43 0 0.0 -1.4 >sigma
1 155 ILE 6 1 44 1 2.3 -1.3 >sigma
1 156 HIS 6 4 20 3 15.0 -0.5 .
1 157 ILE 6 7 48 3 6.3 -1.0 >sigma
1 158 LEU 7 3 49 3 6.1 -1.0 >sigma
1 159 LEU 7 7 33 3 9.1 -0.9 .
1 160 TYR 6 11 23 6 26.1 0.2 .
1 161 TYR 6 14 43 6 14.0 -0.5 .
1 162 LYS 7 14 11 9 81.8 3.9 >sigma
1 163 ALA 3 12 19 3 15.8 -0.4 .
1 164 SER 4 4 16 2 12.5 -0.6 .
1 165 THR 4 4 10 3 30.0 0.5 .
1 166 ASN 6 14 29 8 27.6 0.3 .
1 167 ILE 6 13 42 6 14.3 -0.5 .
1 168 GLN 7 12 27 3 11.1 -0.7 .
1 169 ASP 4 15 21 5 23.8 0.1 .
1 170 THR 4 12 14 7 50.0 1.8 >sigma
1 171 GLU 5 12 19 7 36.8 0.9 .
1 172 GLY 3 10 19 4 21.1 -0.1 .
1 173 ASN 6 12 27 5 18.5 -0.2 .
1 174 THR 4 22 35 9 25.7 0.2 .
1 175 PRO 5 2 34 2 5.9 -1.1 >sigma
1 176 LEU 7 5 36 2 5.6 -1.1 >sigma
1 177 HIS 6 18 34 5 14.7 -0.5 .
1 178 LEU 7 12 35 6 17.1 -0.3 .
1 179 ALA 3 5 28 2 7.1 -1.0 .
1 180 CYS 4 14 24 7 29.2 0.4 .
1 181 ASP 4 13 18 10 55.6 2.2 >sigma
1 182 GLU 5 9 16 6 37.5 1.0 .
1 183 GLU 5 7 10 3 30.0 0.5 .
1 184 ARG 7 9 24 5 20.8 -0.1 .
1 185 VAL 5 6 21 3 14.3 -0.5 .
1 186 GLU 5 10 21 6 28.6 0.4 .
1 187 GLU 5 10 36 5 13.9 -0.5 .
1 188 ALA 3 11 28 5 17.9 -0.3 .
1 189 LYS 7 11 29 7 24.1 0.1 .
1 190 LEU 7 8 20 3 15.0 -0.5 .
1 191 LEU 7 6 40 1 2.5 -1.3 >sigma
1 192 VAL 5 12 50 8 16.0 -0.4 .
1 193 SER 4 16 17 6 35.3 0.8 .
1 194 GLN 7 20 21 11 52.4 2.0 >sigma
1 195 GLY 3 9 9 5 55.6 2.2 >sigma
1 196 ALA 3 12 26 6 23.1 0.1 .
1 197 SER 4 6 19 3 15.8 -0.4 .
1 198 ILE 6 4 49 2 4.1 -1.2 >sigma
1 199 TYR 6 7 23 5 21.7 -0.0 .
1 200 ILE 6 11 40 4 10.0 -0.8 .
1 201 GLU 5 17 24 6 25.0 0.2 .
1 202 ASN 6 15 26 7 26.9 0.3 .
1 203 LYS 7 11 22 5 22.7 0.0 .
1 204 GLU 5 11 20 6 30.0 0.5 .
1 205 GLU 5 11 14 5 35.7 0.9 .
1 206 LYS 7 15 40 6 15.0 -0.5 .
1 207 THR 4 24 28 8 28.6 0.4 .
1 208 PRO 5 3 44 3 6.8 -1.0 >sigma
1 209 LEU 7 10 40 6 15.0 -0.5 .
1 210 GLN 7 11 30 7 23.3 0.1 .
1 211 VAL 5 13 32 8 25.0 0.2 .
1 212 ALA 3 13 31 7 22.6 0.0 .
1 213 LYS 7 3 26 1 3.8 -1.2 >sigma
1 214 GLY 3 1 10 0 0.0 -1.4 >sigma
1 215 GLY 3 0 12 0 0.0 -1.4 >sigma
1 216 LEU 7 4 29 2 6.9 -1.0 .
1 217 GLY 3 11 27 6 22.2 -0.0 .
1 218 LEU 7 9 19 6 31.6 0.6 .
1 219 ILE 6 11 29 8 27.6 0.3 .
1 220 LEU 7 5 43 3 7.0 -1.0 .
1 221 LYS 7 8 49 5 10.2 -0.8 .
1 222 ARG 7 18 31 11 35.5 0.9 .
1 223 MET 6 9 32 7 21.9 -0.0 .
1 224 VAL 5 15 39 8 20.5 -0.1 .
1 225 GLU 5 9 17 5 29.4 0.5 .
1 226 GLY 3 12 19 7 36.8 0.9 .
stop_
save_
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