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 |
|
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395675 |
1rw5   |
6643 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1rw5
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 3196
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1127
_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 30.1
_NOE_completeness_stats.Constraint_unexpanded_count 2135
_NOE_completeness_stats.Constraint_count 2135
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3006
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 375
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1760
_NOE_completeness_stats.Constraint_expected_count 3006
_NOE_completeness_stats.Constraint_matched_count 904
_NOE_completeness_stats.Constraint_unmatched_count 856
_NOE_completeness_stats.Constraint_exp_nonobs_count 2102
_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 470 962 247 25.7 -0.9 .
medium-range 633 844 292 34.6 0.9 .
long-range 657 1200 365 30.4 0.0 .
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 38 25 0 0 0 10 6 2 4 3 . 0 65.8 65.8
shell 2.00 2.50 253 132 0 0 22 27 25 17 27 14 . 0 52.2 54.0
shell 2.50 3.00 591 261 0 0 42 24 32 32 122 9 . 0 44.2 47.4
shell 3.00 3.50 752 213 0 0 13 20 26 36 95 23 . 0 28.3 38.6
shell 3.50 4.00 1372 273 0 0 1 19 28 49 138 38 . 0 19.9 30.1
shell 4.00 4.50 1898 309 0 0 2 4 38 43 173 49 . 0 16.3 24.7
shell 4.50 5.00 2656 273 0 0 0 2 10 41 177 43 . 0 10.3 19.7
shell 5.00 5.50 3463 192 0 0 0 0 3 18 120 51 . 0 5.5 15.2
shell 5.50 6.00 4220 74 0 0 0 0 1 2 17 52 . 2 1.8 11.5
shell 6.00 6.50 4350 8 0 0 0 0 0 1 2 5 . 0 0.2 9.0
shell 6.50 7.00 4801 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 7.00 7.50 5263 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 7.50 8.00 6045 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.00 8.50 6349 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.50 9.00 6807 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
sums . . 48858 1760 0 0 80 106 169 241 875 287 . 2 . .
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 LEU 7 9 6 4 66.7 2.4 >sigma
1 2 PRO 5 10 11 5 45.5 1.2 >sigma
1 3 ILE 6 5 11 1 9.1 -0.9 .
1 4 CYS 4 12 10 4 40.0 0.9 .
1 5 PRO 5 8 8 2 25.0 -0.0 .
1 6 GLY 3 2 6 0 0.0 -1.5 >sigma
1 7 GLY 3 2 6 0 0.0 -1.5 >sigma
1 8 ALA 3 12 15 4 26.7 0.1 .
1 9 ALA 3 0 6 0 0.0 -1.5 >sigma
1 10 ARG 7 7 10 1 10.0 -0.9 .
1 11 CYS 4 16 14 3 21.4 -0.2 .
1 12 GLN 7 4 9 1 11.1 -0.8 .
1 13 VAL 5 11 23 2 8.7 -1.0 .
1 14 THR 4 2 20 1 5.0 -1.2 >sigma
1 15 LEU 7 0 20 0 0.0 -1.5 >sigma
1 16 ARG 7 11 36 6 16.7 -0.5 .
1 17 ASP 4 11 20 4 20.0 -0.3 .
1 18 LEU 7 11 40 6 15.0 -0.6 .
1 19 PHE 7 35 78 21 26.9 0.1 .
1 20 ASP 4 10 21 6 28.6 0.2 .
1 21 ARG 7 10 19 4 21.1 -0.2 .
1 22 ALA 3 30 31 17 54.8 1.7 >sigma
1 23 VAL 5 28 54 18 33.3 0.5 .
1 24 VAL 5 11 21 8 38.1 0.7 .
1 25 LEU 7 31 65 20 30.8 0.3 .
1 26 SER 4 20 30 7 23.3 -0.1 .
1 27 HIS 6 12 16 8 50.0 1.4 >sigma
1 28 TYR 6 28 37 13 35.1 0.6 .
1 29 ILE 6 54 75 26 34.7 0.5 .
1 30 HIS 6 23 27 16 59.3 2.0 >sigma
1 31 ASN 6 16 19 9 47.4 1.3 >sigma
1 32 LEU 7 77 73 40 54.8 1.7 >sigma
1 33 SER 4 30 37 18 48.6 1.4 >sigma
1 34 SER 4 12 25 8 32.0 0.4 .
1 35 GLU 5 12 26 6 23.1 -0.1 .
1 36 MET 6 59 64 32 50.0 1.4 >sigma
1 37 PHE 7 37 57 19 33.3 0.5 .
1 38 SER 4 12 18 6 33.3 0.5 .
1 39 GLU 5 9 23 4 17.4 -0.5 .
1 40 PHE 7 21 73 12 16.4 -0.5 .
1 41 ASP 4 16 28 7 25.0 -0.0 .
1 42 LYS 7 16 23 8 34.8 0.6 .
1 43 ARG 7 24 30 13 43.3 1.0 >sigma
1 44 TYR 6 28 46 15 32.6 0.4 .
1 45 THR 4 32 48 19 39.6 0.8 .
1 46 HIS 6 5 12 3 25.0 -0.0 .
1 47 GLY 3 0 8 0 0.0 -1.5 >sigma
1 48 ARG 7 20 49 10 20.4 -0.3 .
1 49 GLY 3 0 12 0 0.0 -1.5 >sigma
1 50 PHE 7 33 40 16 40.0 0.9 .
1 51 ILE 6 35 48 16 33.3 0.5 .
1 52 THR 4 0 10 0 0.0 -1.5 >sigma
1 53 LYS 7 3 10 1 10.0 -0.9 .
1 54 ALA 3 0 9 0 0.0 -1.5 >sigma
1 55 ILE 6 15 21 7 33.3 0.5 .
1 56 ASN 6 8 6 1 16.7 -0.5 .
1 57 SER 4 7 10 0 0.0 -1.5 >sigma
1 58 CYS 4 0 13 0 0.0 -1.5 >sigma
1 59 HIS 6 0 15 0 0.0 -1.5 >sigma
1 60 THR 4 29 36 16 44.4 1.1 >sigma
1 61 SER 4 0 12 0 0.0 -1.5 >sigma
1 62 SER 4 3 10 0 0.0 -1.5 >sigma
1 63 LEU 7 26 44 12 27.3 0.1 .
1 64 ALA 3 1 10 0 0.0 -1.5 >sigma
1 65 THR 4 30 29 12 41.4 0.9 .
1 66 PRO 5 21 41 11 26.8 0.1 .
1 67 GLU 5 0 12 0 0.0 -1.5 >sigma
1 68 ASP 4 9 18 1 5.6 -1.1 >sigma
1 69 LYS 7 12 12 3 25.0 -0.0 .
1 70 GLU 5 0 16 0 0.0 -1.5 >sigma
1 71 GLN 7 7 33 2 6.1 -1.1 >sigma
1 72 ALA 3 30 34 16 47.1 1.3 >sigma
1 73 GLN 7 4 14 0 0.0 -1.5 >sigma
1 74 GLN 7 5 17 1 5.9 -1.1 >sigma
1 75 MET 6 21 40 12 30.0 0.3 .
1 76 ASN 6 1 6 0 0.0 -1.5 >sigma
1 77 GLN 7 0 8 0 0.0 -1.5 >sigma
1 78 LYS 7 15 35 9 25.7 0.0 .
1 79 ASP 4 7 23 5 21.7 -0.2 .
1 80 PHE 7 38 59 25 42.4 1.0 .
1 81 LEU 7 21 63 14 22.2 -0.2 .
1 82 SER 4 11 19 7 36.8 0.7 .
1 83 LEU 7 25 50 13 26.0 0.0 .
1 84 ILE 6 25 68 14 20.6 -0.3 .
1 85 VAL 5 9 43 7 16.3 -0.5 .
1 86 SER 4 19 31 10 32.3 0.4 .
1 87 ILE 6 40 68 21 30.9 0.3 .
1 88 LEU 7 10 63 6 9.5 -0.9 .
1 89 ARG 7 15 45 11 24.4 -0.0 .
1 90 SER 4 7 29 3 10.3 -0.9 .
1 91 TRP 10 38 60 18 30.0 0.3 .
1 92 ASN 6 19 23 7 30.4 0.3 .
1 93 GLU 5 25 20 11 55.0 1.7 >sigma
1 94 PRO 5 22 38 13 34.2 0.5 .
1 95 LEU 7 39 70 16 22.9 -0.1 .
1 96 TYR 6 20 23 7 30.4 0.3 .
1 97 HIS 6 20 31 9 29.0 0.2 .
1 98 LEU 7 29 52 15 28.8 0.2 .
1 99 VAL 5 31 47 20 42.6 1.0 >sigma
1 100 THR 4 19 21 12 57.1 1.8 >sigma
1 101 GLU 5 3 24 1 4.2 -1.2 >sigma
1 102 VAL 5 38 53 22 41.5 0.9 .
1 103 ARG 7 20 28 12 42.9 1.0 >sigma
1 104 GLY 3 8 10 3 30.0 0.3 .
1 105 MET 6 30 36 11 30.6 0.3 .
1 106 GLN 7 0 11 0 0.0 -1.5 >sigma
1 107 GLU 5 1 20 1 5.0 -1.2 >sigma
1 108 ALA 3 20 37 13 35.1 0.6 .
1 109 PRO 5 7 22 1 4.5 -1.2 >sigma
1 110 GLU 5 0 20 0 0.0 -1.5 >sigma
1 111 ALA 3 5 22 1 4.5 -1.2 >sigma
1 112 ILE 6 47 67 29 43.3 1.0 >sigma
1 113 LEU 7 31 60 21 35.0 0.6 .
1 114 SER 4 8 14 5 35.7 0.6 .
1 115 LYS 7 31 58 22 37.9 0.7 .
1 116 ALA 3 36 39 22 56.4 1.8 >sigma
1 117 VAL 5 24 33 16 48.5 1.3 >sigma
1 118 GLU 5 32 33 17 51.5 1.5 >sigma
1 119 ILE 6 82 82 47 57.3 1.9 >sigma
1 120 GLU 5 8 37 7 18.9 -0.4 .
1 121 GLU 5 12 21 8 38.1 0.7 .
1 122 GLN 7 11 44 7 15.9 -0.5 .
1 123 THR 4 24 38 10 26.3 0.1 .
1 124 LYS 7 19 29 9 31.0 0.3 .
1 125 ARG 7 11 27 6 22.2 -0.2 .
1 126 LEU 7 33 71 15 21.1 -0.2 .
1 127 LEU 7 35 52 19 36.5 0.7 .
1 128 GLU 5 9 15 4 26.7 0.1 .
1 129 GLY 3 9 22 5 22.7 -0.1 .
1 130 MET 6 39 55 18 32.7 0.4 .
1 131 GLU 5 24 29 13 44.8 1.1 >sigma
1 132 LEU 7 33 40 13 32.5 0.4 .
1 133 ILE 6 46 65 28 43.1 1.0 >sigma
1 134 VAL 5 51 56 26 46.4 1.2 >sigma
1 135 SER 4 10 18 4 22.2 -0.2 .
1 136 GLN 7 7 21 3 14.3 -0.6 .
1 137 VAL 5 29 36 14 38.9 0.8 .
1 138 HIS 6 19 28 12 42.9 1.0 >sigma
1 139 PRO 5 3 10 3 30.0 0.3 .
1 140 GLU 5 0 11 0 0.0 -1.5 >sigma
1 141 THR 4 18 21 6 28.6 0.2 .
1 142 LYS 7 5 11 0 0.0 -1.5 >sigma
1 143 GLU 5 10 9 0 0.0 -1.5 >sigma
1 144 ASN 6 10 7 0 0.0 -1.5 >sigma
1 145 GLU 5 13 17 4 23.5 -0.1 .
1 146 ILE 6 24 11 7 63.6 2.2 >sigma
1 147 TYR 6 23 38 12 31.6 0.4 .
1 148 PRO 5 24 38 14 36.8 0.7 .
1 149 VAL 5 9 9 3 33.3 0.5 .
1 150 TRP 10 19 29 10 34.5 0.5 .
1 151 SER 4 1 6 0 0.0 -1.5 >sigma
1 152 GLY 3 0 8 0 0.0 -1.5 >sigma
1 153 LEU 7 28 44 13 29.5 0.3 .
1 154 PRO 5 0 10 0 0.0 -1.5 >sigma
1 155 SER 4 0 10 0 0.0 -1.5 >sigma
1 156 LEU 7 22 30 6 20.0 -0.3 .
1 157 GLN 7 0 10 0 0.0 -1.5 >sigma
1 158 MET 6 10 31 1 3.2 -1.3 >sigma
1 159 ALA 3 4 6 0 0.0 -1.5 >sigma
1 160 ASP 4 1 19 0 0.0 -1.5 >sigma
1 161 GLU 5 0 11 0 0.0 -1.5 >sigma
1 162 GLU 5 13 24 6 25.0 -0.0 .
1 163 SER 4 0 18 0 0.0 -1.5 >sigma
1 164 ARG 7 24 44 7 15.9 -0.5 .
1 165 LEU 7 31 66 16 24.2 -0.1 .
1 166 SER 4 8 16 4 25.0 -0.0 .
1 167 ALA 3 28 30 12 40.0 0.9 .
1 168 TYR 6 50 56 27 48.2 1.3 >sigma
1 169 TYR 6 45 43 23 53.5 1.6 >sigma
1 170 ASN 6 13 14 5 35.7 0.6 .
1 171 LEU 7 40 54 20 37.0 0.7 .
1 172 LEU 7 46 67 29 43.3 1.0 >sigma
1 173 HIS 6 15 19 10 52.6 1.6 >sigma
1 174 CYS 4 15 21 10 47.6 1.3 >sigma
1 175 LEU 7 46 61 26 42.6 1.0 >sigma
1 176 ARG 7 22 43 14 32.6 0.4 .
1 177 ARG 7 5 18 2 11.1 -0.8 .
1 178 ASP 4 14 31 11 35.5 0.6 .
1 179 SER 4 8 28 6 21.4 -0.2 .
1 180 HIS 6 15 20 9 45.0 1.1 >sigma
1 181 LYS 7 30 38 13 34.2 0.5 .
1 182 ILE 6 50 71 26 36.6 0.7 .
1 183 ASP 4 19 21 12 57.1 1.8 >sigma
1 184 ASN 6 10 17 5 29.4 0.2 .
1 185 TYR 6 49 51 27 52.9 1.6 >sigma
1 186 LEU 7 31 62 19 30.6 0.3 .
1 187 LYS 7 8 24 4 16.7 -0.5 .
1 188 LEU 7 31 33 14 42.4 1.0 .
1 189 LEU 7 26 54 16 29.6 0.3 .
1 190 LYS 7 18 55 12 21.8 -0.2 .
1 191 CYS 4 6 15 3 20.0 -0.3 .
1 192 ARG 7 4 12 3 25.0 -0.0 .
1 193 ILE 6 33 56 19 33.9 0.5 .
1 194 ILE 6 21 46 14 30.4 0.3 .
1 195 HIS 6 0 10 0 0.0 -1.5 >sigma
1 196 ASN 6 0 8 0 0.0 -1.5 >sigma
1 197 ASN 6 2 6 0 0.0 -1.5 >sigma
1 198 ASN 6 7 11 1 9.1 -0.9 .
1 199 CYS 4 6 9 2 22.2 -0.2 .
stop_
save_
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