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 |
|
|
429935 |
2jmu   |
15063 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jmu
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 224
_NOE_completeness_stats.Total_atom_count 3381
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1176
_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 48.3
_NOE_completeness_stats.Constraint_unexpanded_count 3487
_NOE_completeness_stats.Constraint_count 3487
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3348
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 182
_NOE_completeness_stats.Constraint_intraresidue_count 328
_NOE_completeness_stats.Constraint_surplus_count 106
_NOE_completeness_stats.Constraint_observed_count 2871
_NOE_completeness_stats.Constraint_expected_count 3274
_NOE_completeness_stats.Constraint_matched_count 1580
_NOE_completeness_stats.Constraint_unmatched_count 1291
_NOE_completeness_stats.Constraint_exp_nonobs_count 1694
_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 849 937 572 61.0 1.0 >sigma
medium-range 651 684 294 43.0 -0.5 .
long-range 1371 1653 714 43.2 -0.5 .
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 29 22 0 0 0 0 0 2 2 18 . 0 75.9 75.9
shell 2.00 2.50 351 242 0 0 3 21 51 37 17 113 . 0 68.9 69.5
shell 2.50 3.00 569 351 0 0 0 14 47 46 47 197 . 0 61.7 64.8
shell 3.00 3.50 930 444 0 0 1 5 24 53 82 279 . 0 47.7 56.4
shell 3.50 4.00 1395 521 0 0 0 1 18 52 74 376 . 0 37.3 48.3
shell 4.00 4.50 2166 585 0 0 0 0 6 31 86 462 . 0 27.0 39.8
shell 4.50 5.00 3014 404 0 0 0 0 0 8 29 367 . 0 13.4 30.4
shell 5.00 5.50 3541 263 0 0 0 0 0 0 10 253 . 0 7.4 23.6
shell 5.50 6.00 4048 39 0 0 0 0 0 0 0 39 . 0 1.0 17.9
shell 6.00 6.50 4511 0 0 0 0 0 0 0 0 0 . 0 0.0 14.0
shell 6.50 7.00 4945 0 0 0 0 0 0 0 0 0 . 0 0.0 11.3
shell 7.00 7.50 5277 0 0 0 0 0 0 0 0 0 . 0 0.0 9.3
shell 7.50 8.00 6008 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8
shell 8.00 8.50 6300 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 8.50 9.00 6709 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
sums . . 49793 2871 0 0 4 41 146 229 347 2,104 . 0 . .
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 SER 4 0 3 0 0.0 -2.9 >sigma
1 2 ALA 3 2 6 2 33.3 -0.9 .
1 3 GLN 7 3 8 3 37.5 -0.7 .
1 4 GLY 3 8 9 3 33.3 -0.9 .
1 5 LEU 7 56 35 25 71.4 1.4 >sigma
1 6 ILE 6 49 38 18 47.4 -0.1 .
1 7 GLU 5 22 16 8 50.0 0.1 .
1 8 VAL 5 23 47 14 29.8 -1.1 >sigma
1 9 GLU 5 15 19 10 52.6 0.2 .
1 10 ARG 7 25 31 12 38.7 -0.6 .
1 11 LYS 7 39 58 27 46.6 -0.1 .
1 12 PHE 7 60 71 35 49.3 0.0 .
1 13 ALA 3 22 22 18 81.8 2.0 >sigma
1 14 PRO 5 33 46 24 52.2 0.2 .
1 15 GLY 3 13 10 6 60.0 0.7 .
1 16 PRO 5 7 6 5 83.3 2.1 >sigma
1 17 ASP 4 14 15 9 60.0 0.7 .
1 18 THR 4 43 43 21 48.8 0.0 .
1 19 GLU 5 30 33 19 57.6 0.5 .
1 20 GLU 5 20 22 12 54.5 0.3 .
1 21 ARG 7 15 38 8 21.1 -1.7 >sigma
1 22 LEU 7 85 75 46 61.3 0.8 .
1 23 GLN 7 24 23 12 52.2 0.2 .
1 24 GLU 5 12 14 8 57.1 0.5 .
1 25 LEU 7 34 44 23 52.3 0.2 .
1 26 GLY 3 11 11 6 54.5 0.3 .
1 27 ALA 3 35 36 23 63.9 0.9 .
1 28 THR 4 19 12 7 58.3 0.6 .
1 29 LEU 7 59 40 27 67.5 1.1 >sigma
1 30 GLU 5 26 19 14 73.7 1.5 >sigma
1 31 HIS 6 26 13 13 100.0 3.1 >sigma
1 32 ARG 7 32 27 17 63.0 0.9 .
1 33 VAL 5 28 28 19 67.9 1.1 >sigma
1 34 THR 4 20 24 12 50.0 0.1 .
1 35 PHE 7 27 42 20 47.6 -0.1 .
1 36 ARG 7 11 23 7 30.4 -1.1 >sigma
1 37 ASP 4 13 22 9 40.9 -0.5 .
1 38 THR 4 23 25 15 60.0 0.7 .
1 39 TYR 6 32 55 24 43.6 -0.3 .
1 40 TYR 6 59 65 37 56.9 0.5 .
1 41 ASP 4 42 40 25 62.5 0.8 .
1 42 THR 4 45 35 26 74.3 1.5 >sigma
1 43 SER 4 22 11 8 72.7 1.4 >sigma
1 44 GLU 5 14 15 10 66.7 1.1 >sigma
1 45 LEU 7 36 53 15 28.3 -1.2 >sigma
1 46 SER 4 18 20 11 55.0 0.4 .
1 47 LEU 7 59 59 31 52.5 0.2 .
1 48 MET 6 45 51 22 43.1 -0.3 .
1 49 LEU 7 21 30 8 26.7 -1.3 >sigma
1 50 SER 4 11 14 6 42.9 -0.4 .
1 51 ASP 4 18 18 9 50.0 0.1 .
1 52 HIS 6 35 32 17 53.1 0.3 .
1 53 TRP 10 55 57 31 54.4 0.3 .
1 54 LEU 7 45 62 29 46.8 -0.1 .
1 55 ARG 7 29 49 14 28.6 -1.2 >sigma
1 56 GLN 7 42 45 19 42.2 -0.4 .
1 57 ARG 7 26 38 12 31.6 -1.0 >sigma
1 58 GLU 5 17 22 7 31.8 -1.0 >sigma
1 59 GLY 3 3 13 1 7.7 -2.5 >sigma
1 60 SER 4 19 16 10 62.5 0.8 .
1 61 GLY 3 11 14 5 35.7 -0.8 .
1 62 TRP 10 59 71 38 53.5 0.3 .
1 63 GLU 5 29 29 15 51.7 0.2 .
1 64 LEU 7 56 64 34 53.1 0.3 .
1 65 LYS 7 51 49 31 63.3 0.9 .
1 66 CYS 4 35 21 11 52.4 0.2 .
1 67 PRO 5 18 28 8 28.6 -1.2 >sigma
1 68 GLY 3 17 25 8 32.0 -1.0 >sigma
1 69 VAL 5 23 36 6 16.7 -1.9 >sigma
1 70 THR 4 13 12 6 50.0 0.1 .
1 71 GLY 3 8 9 6 66.7 1.1 >sigma
1 72 VAL 5 14 20 7 35.0 -0.8 .
1 73 SER 4 7 12 6 50.0 0.1 .
1 74 GLY 3 7 9 3 33.3 -0.9 .
1 75 PRO 5 8 5 3 60.0 0.7 .
1 76 HIS 6 10 10 4 40.0 -0.5 .
1 77 ASN 6 12 14 6 42.9 -0.4 .
1 78 GLU 5 12 8 7 87.5 2.3 >sigma
1 79 TYR 6 34 36 22 61.1 0.7 .
1 80 VAL 5 26 24 11 45.8 -0.2 .
1 81 GLU 5 20 21 10 47.6 -0.1 .
1 82 VAL 5 36 28 18 64.3 0.9 .
1 83 THR 4 15 19 7 36.8 -0.7 .
1 84 SER 4 13 16 9 56.3 0.4 .
1 85 GLU 5 20 29 13 44.8 -0.2 .
1 86 ALA 3 14 15 8 53.3 0.3 .
1 87 ALA 3 24 22 15 68.2 1.2 >sigma
1 88 ILE 6 71 77 47 61.0 0.7 .
1 89 VAL 5 75 60 41 68.3 1.2 >sigma
1 90 ALA 3 24 21 14 66.7 1.1 >sigma
1 91 GLN 7 52 39 26 66.7 1.1 >sigma
1 92 LEU 7 51 78 31 39.7 -0.5 .
1 93 PHE 7 53 67 30 44.8 -0.2 .
1 94 GLU 5 21 15 13 86.7 2.3 >sigma
1 95 LEU 7 67 51 36 70.6 1.3 >sigma
1 96 LEU 7 31 43 13 30.2 -1.1 >sigma
1 97 GLY 3 15 11 9 81.8 2.0 >sigma
1 98 SER 4 18 25 9 36.0 -0.8 .
1 99 GLY 3 5 7 4 57.1 0.5 .
1 100 GLU 5 5 28 5 17.9 -1.8 >sigma
1 101 GLN 7 10 17 4 23.5 -1.5 >sigma
1 102 LYS 7 25 26 15 57.7 0.5 .
1 103 PRO 5 28 32 18 56.3 0.4 .
1 104 ALA 3 22 16 15 93.8 2.7 >sigma
1 105 GLY 3 25 20 12 60.0 0.7 .
1 106 VAL 5 97 60 46 76.7 1.7 >sigma
1 107 ALA 3 29 22 14 63.6 0.9 .
1 108 ALA 3 22 20 12 60.0 0.7 .
1 109 VAL 5 49 61 28 45.9 -0.2 .
1 110 LEU 7 67 56 33 58.9 0.6 .
1 111 GLY 3 15 13 8 61.5 0.8 .
1 112 SER 4 11 15 4 26.7 -1.3 >sigma
1 113 LEU 7 46 64 22 34.4 -0.9 .
1 114 LYS 7 7 10 4 40.0 -0.5 .
1 115 LEU 7 37 66 26 39.4 -0.6 .
1 116 GLN 7 35 29 15 51.7 0.2 .
1 117 GLU 5 25 26 14 53.8 0.3 .
1 118 VAL 5 25 44 18 40.9 -0.5 .
1 119 ALA 3 25 29 14 48.3 -0.0 .
1 120 SER 4 16 15 9 60.0 0.7 .
1 121 PHE 7 30 59 16 27.1 -1.3 >sigma
1 122 ILE 6 30 32 15 46.9 -0.1 .
1 123 THR 4 23 30 13 43.3 -0.3 .
1 124 THR 4 15 20 10 50.0 0.1 .
1 125 ARG 7 30 26 17 65.4 1.0 .
1 126 SER 4 37 22 16 72.7 1.4 >sigma
1 127 SER 4 38 17 11 64.7 1.0 .
1 128 TRP 10 78 76 38 50.0 0.1 .
1 129 LYS 7 35 32 15 46.9 -0.1 .
1 130 LEU 7 27 47 11 23.4 -1.5 >sigma
1 131 ALA 3 15 17 8 47.1 -0.1 .
1 132 LEU 7 14 30 6 20.0 -1.7 >sigma
1 133 SER 4 7 6 3 50.0 0.1 .
1 134 GLY 3 3 6 2 33.3 -0.9 .
1 135 ALA 3 2 6 2 33.3 -0.9 .
1 136 HIS 6 2 6 2 33.3 -0.9 .
1 137 GLY 3 2 6 1 16.7 -1.9 >sigma
1 138 GLN 7 4 6 2 33.3 -0.9 .
1 139 GLU 5 9 10 6 60.0 0.7 .
1 140 PRO 5 11 20 7 35.0 -0.8 .
1 141 GLN 7 19 13 10 76.9 1.7 >sigma
1 142 LEU 7 33 50 14 28.0 -1.2 >sigma
1 143 THR 4 33 31 15 48.4 -0.0 .
1 144 ILE 6 49 62 25 40.3 -0.5 .
1 145 ASP 4 21 22 11 50.0 0.1 .
1 146 LEU 7 57 59 27 45.8 -0.2 .
1 147 ASP 4 19 20 6 30.0 -1.1 >sigma
1 148 SER 4 19 21 10 47.6 -0.1 .
1 149 ALA 3 29 34 18 52.9 0.3 .
1 150 ASP 4 17 23 10 43.5 -0.3 .
1 151 PHE 7 23 22 11 50.0 0.1 .
1 152 GLY 3 9 6 5 83.3 2.1 >sigma
1 153 TYR 6 33 38 20 52.6 0.2 .
1 154 ALA 3 16 17 8 47.1 -0.1 .
1 155 VAL 5 30 41 17 41.5 -0.4 .
1 156 GLY 3 17 30 11 36.7 -0.7 .
1 157 GLU 5 28 34 13 38.2 -0.6 .
1 158 VAL 5 28 47 13 27.7 -1.3 >sigma
1 159 GLU 5 25 24 12 50.0 0.1 .
1 160 ALA 3 29 32 13 40.6 -0.5 .
1 161 MET 6 50 36 24 66.7 1.1 >sigma
1 162 VAL 5 55 49 25 51.0 0.1 .
1 163 HIS 6 30 23 16 69.6 1.2 >sigma
1 164 GLU 5 26 25 15 60.0 0.7 .
1 165 LYS 7 22 30 10 33.3 -0.9 .
1 166 ALA 3 13 18 9 50.0 0.1 .
1 167 GLU 5 17 31 10 32.3 -1.0 .
1 168 VAL 5 21 45 10 22.2 -1.6 >sigma
1 169 PRO 5 8 20 5 25.0 -1.4 >sigma
1 170 ALA 3 8 17 5 29.4 -1.2 >sigma
1 171 ALA 3 20 27 12 44.4 -0.3 .
1 172 LEU 7 30 42 18 42.9 -0.4 .
1 173 GLU 5 8 16 5 31.3 -1.0 >sigma
1 174 LYS 7 16 21 9 42.9 -0.4 .
1 175 ILE 6 38 60 24 40.0 -0.5 .
1 176 ILE 6 25 47 11 23.4 -1.5 >sigma
1 177 THR 4 19 21 11 52.4 0.2 .
1 178 VAL 5 35 41 20 48.8 0.0 .
1 179 SER 4 24 33 14 42.4 -0.4 .
1 180 SER 4 21 22 12 54.5 0.3 .
1 181 MET 6 35 30 21 70.0 1.3 >sigma
1 182 LEU 7 61 65 31 47.7 -0.1 .
1 183 GLY 3 19 16 9 56.3 0.4 .
1 184 VAL 5 21 20 13 65.0 1.0 .
1 185 PRO 5 17 35 13 37.1 -0.7 .
1 186 ALA 3 22 22 13 59.1 0.6 .
1 187 GLN 7 10 16 6 37.5 -0.7 .
1 188 GLU 5 7 14 7 50.0 0.1 .
1 189 GLU 5 12 14 10 71.4 1.4 >sigma
1 190 ALA 3 15 22 12 54.5 0.3 .
1 191 PRO 5 14 34 10 29.4 -1.2 >sigma
1 192 ALA 3 16 15 10 66.7 1.1 >sigma
1 193 LYS 7 27 48 17 35.4 -0.8 .
1 194 LEU 7 37 57 22 38.6 -0.6 .
1 195 MET 6 43 53 31 58.5 0.6 .
1 196 VAL 5 31 46 22 47.8 -0.1 .
1 197 TYR 6 44 54 26 48.1 -0.0 .
1 198 LEU 7 36 72 22 30.6 -1.1 >sigma
1 199 GLN 7 33 42 22 52.4 0.2 .
1 200 ARG 7 18 22 13 59.1 0.6 .
1 201 PHE 7 24 29 15 51.7 0.2 .
1 202 ARG 7 39 55 18 32.7 -1.0 .
1 203 PRO 5 11 18 7 38.9 -0.6 .
1 204 LEU 7 34 23 16 69.6 1.2 >sigma
1 205 ASP 4 29 29 15 51.7 0.2 .
1 206 TYR 6 47 60 31 51.7 0.2 .
1 207 GLN 7 42 29 20 69.0 1.2 >sigma
1 208 ARG 7 23 22 15 68.2 1.2 >sigma
1 209 LEU 7 40 33 23 69.7 1.3 >sigma
1 210 LEU 7 51 39 26 66.7 1.1 >sigma
1 211 GLU 5 16 26 12 46.2 -0.2 .
1 212 ALA 3 12 14 7 50.0 0.1 .
1 213 ALA 3 14 12 8 66.7 1.1 >sigma
1 214 SER 4 13 14 8 57.1 0.5 .
1 215 SER 4 8 6 4 66.7 1.1 >sigma
1 216 GLY 3 3 6 2 33.3 -0.9 .
1 217 GLU 5 3 7 3 42.9 -0.4 .
1 218 ALA 3 4 7 4 57.1 0.5 .
1 219 THR 4 2 6 2 33.3 -0.9 .
1 220 GLY 3 0 6 0 0.0 -2.9 >sigma
1 221 ASP 4 0 6 0 0.0 -2.9 >sigma
1 222 SER 4 1 7 1 14.3 -2.1 >sigma
1 223 ALA 3 2 7 2 28.6 -1.2 >sigma
1 224 SER 4 1 3 1 33.3 -0.9 .
stop_
save_
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