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 |
|
|
561895 |
4bh9   |
19144 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_4bh9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 209
_NOE_completeness_stats.Total_atom_count 3365
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1177
_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 26.7
_NOE_completeness_stats.Constraint_unexpanded_count 2982
_NOE_completeness_stats.Constraint_count 2982
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2844
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 48
_NOE_completeness_stats.Constraint_intraresidue_count 111
_NOE_completeness_stats.Constraint_surplus_count 6
_NOE_completeness_stats.Constraint_observed_count 2817
_NOE_completeness_stats.Constraint_expected_count 2840
_NOE_completeness_stats.Constraint_matched_count 758
_NOE_completeness_stats.Constraint_unmatched_count 2059
_NOE_completeness_stats.Constraint_exp_nonobs_count 2082
_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 812 885 383 43.3 1.0 >sigma
medium-range 836 531 107 20.2 -0.5 .
long-range 1169 1424 268 18.8 -0.6 .
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 22 4 0 0 0 0 0 0 0 0 . 4 18.2 18.2
shell 2.00 2.50 286 110 0 0 49 4 0 10 0 10 . 37 38.5 37.0
shell 2.50 3.00 497 157 0 0 36 17 0 16 0 59 . 29 31.6 33.7
shell 3.00 3.50 769 187 0 0 10 15 0 34 2 87 . 39 24.3 29.1
shell 3.50 4.00 1266 300 0 0 0 16 0 22 0 160 . 102 23.7 26.7
shell 4.00 4.50 1937 389 0 0 0 0 0 7 1 245 . 136 20.1 24.0
shell 4.50 5.00 2867 444 0 0 0 0 0 1 1 215 . 227 15.5 20.8
shell 5.00 5.50 3679 476 0 0 0 0 0 0 0 131 . 345 12.9 18.3
shell 5.50 6.00 4362 341 0 0 0 0 0 0 0 38 . 303 7.8 15.4
shell 6.00 6.50 4898 234 0 0 0 0 0 0 0 2 . 232 4.8 12.8
shell 6.50 7.00 5371 90 0 0 0 0 0 0 0 1 . 89 1.7 10.5
shell 7.00 7.50 5813 32 0 0 0 0 0 0 0 0 . 32 0.6 8.7
shell 7.50 8.00 6454 11 0 0 0 0 0 0 0 0 . 11 0.2 7.3
shell 8.00 8.50 6859 3 0 0 0 0 0 0 0 0 . 3 0.0 6.2
shell 8.50 9.00 7366 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
sums . . 52446 2778 0 0 95 52 0 90 4 948 . 1,589 . .
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 VAL 5 0 4 0 0.0 -1.7 >sigma
1 2 LEU 7 0 8 0 0.0 -1.7 >sigma
1 3 GLY 3 0 7 0 0.0 -1.7 >sigma
1 4 LYS 7 0 8 0 0.0 -1.7 >sigma
1 5 PRO 5 0 8 0 0.0 -1.7 >sigma
1 6 GLN 7 1 7 1 14.3 -0.8 .
1 7 THR 4 1 8 1 12.5 -0.9 .
1 8 ASP 4 0 8 0 0.0 -1.7 >sigma
1 9 PRO 5 0 10 0 0.0 -1.7 >sigma
1 10 THR 4 5 24 3 12.5 -0.9 .
1 11 LEU 7 58 42 12 28.6 0.0 .
1 12 GLU 5 16 17 5 29.4 0.1 .
1 13 TRP 10 24 15 3 20.0 -0.5 .
1 14 PHE 7 50 66 19 28.8 0.0 .
1 15 LEU 7 70 57 22 38.6 0.6 .
1 16 SER 4 21 9 4 44.4 1.0 .
1 17 HIS 6 12 16 4 25.0 -0.2 .
1 18 CYS 4 22 24 5 20.8 -0.4 .
1 19 HIS 6 16 9 4 44.4 1.0 .
1 20 ILE 6 31 33 5 15.2 -0.8 .
1 21 HIS 6 13 10 4 40.0 0.7 .
1 22 LYS 7 23 44 5 11.4 -1.0 .
1 23 TYR 6 24 26 3 11.5 -1.0 .
1 24 PRO 5 0 10 0 0.0 -1.7 >sigma
1 25 SER 4 21 19 9 47.4 1.2 >sigma
1 26 LYS 7 35 9 5 55.6 1.6 >sigma
1 27 SER 4 22 16 4 25.0 -0.2 .
1 28 THR 4 0 20 0 0.0 -1.7 >sigma
1 29 LEU 7 56 57 15 26.3 -0.1 .
1 30 ILE 6 28 52 11 21.2 -0.4 .
1 31 HIS 6 16 32 8 25.0 -0.2 .
1 32 GLN 7 0 12 0 0.0 -1.7 >sigma
1 33 GLY 3 18 10 5 50.0 1.3 >sigma
1 34 GLU 5 25 13 9 69.2 2.4 >sigma
1 35 LYS 7 19 13 7 53.8 1.5 >sigma
1 36 ALA 3 24 22 7 31.8 0.2 .
1 37 GLU 5 0 12 0 0.0 -1.7 >sigma
1 38 THR 4 5 15 2 13.3 -0.9 .
1 39 LEU 7 55 51 17 33.3 0.3 .
1 40 TYR 6 38 51 12 23.5 -0.3 .
1 41 TYR 6 43 51 14 27.5 -0.0 .
1 42 ILE 6 24 61 8 13.1 -0.9 .
1 43 VAL 5 26 44 11 25.0 -0.2 .
1 44 LYS 7 23 25 7 28.0 0.0 .
1 45 GLY 3 19 15 4 26.7 -0.1 .
1 46 SER 4 29 21 8 38.1 0.6 .
1 47 VAL 5 65 60 20 33.3 0.3 .
1 48 ALA 3 34 36 7 19.4 -0.5 .
1 49 VAL 5 39 54 15 27.8 -0.0 .
1 50 LEU 7 70 61 15 24.6 -0.2 .
1 51 ILE 6 45 29 10 34.5 0.4 .
1 52 LYS 7 29 18 8 44.4 1.0 .
1 53 ASP 4 28 13 8 61.5 2.0 >sigma
1 54 GLU 5 14 9 5 55.6 1.6 >sigma
1 55 GLU 5 18 12 4 33.3 0.3 .
1 56 GLY 3 4 9 2 22.2 -0.3 .
1 57 LYS 7 27 12 7 58.3 1.8 >sigma
1 58 GLU 5 26 21 5 23.8 -0.2 .
1 59 MET 6 46 24 10 41.7 0.8 .
1 60 ILE 6 36 57 7 12.3 -0.9 .
1 61 LEU 7 50 42 11 26.2 -0.1 .
1 62 SER 4 23 27 8 29.6 0.1 .
1 63 TYR 6 27 33 5 15.2 -0.8 .
1 64 LEU 7 61 59 21 35.6 0.5 .
1 65 ASN 6 21 22 7 31.8 0.2 .
1 66 GLN 7 46 24 6 25.0 -0.2 .
1 67 GLY 3 10 10 4 40.0 0.7 .
1 68 ASP 4 22 21 6 28.6 0.0 .
1 69 PHE 7 27 48 8 16.7 -0.7 .
1 70 ILE 6 48 73 14 19.2 -0.5 .
1 71 GLY 3 25 22 8 36.4 0.5 .
1 72 GLU 5 32 41 10 24.4 -0.2 .
1 73 LEU 7 40 30 7 23.3 -0.3 .
1 74 GLY 3 14 13 5 38.5 0.6 .
1 75 LEU 7 62 50 19 38.0 0.6 .
1 76 PHE 7 41 28 13 46.4 1.1 >sigma
1 77 GLU 5 27 13 8 61.5 2.0 >sigma
1 78 GLU 5 20 10 6 60.0 1.9 >sigma
1 79 GLY 3 21 14 10 71.4 2.6 >sigma
1 80 GLN 7 25 9 8 88.9 3.6 >sigma
1 81 GLU 5 26 14 8 57.1 1.7 >sigma
1 82 ARG 7 43 28 15 53.6 1.5 >sigma
1 83 SER 4 2 9 1 11.1 -1.0 .
1 84 ALA 3 23 26 7 26.9 -0.1 .
1 85 TRP 10 48 43 16 37.2 0.5 .
1 86 VAL 5 84 66 30 45.5 1.0 >sigma
1 87 ARG 7 31 36 9 25.0 -0.2 .
1 88 ALA 3 36 32 12 37.5 0.6 .
1 89 LYS 7 25 40 7 17.5 -0.6 .
1 90 THR 4 28 25 9 36.0 0.5 .
1 91 ALA 3 15 15 6 40.0 0.7 .
1 92 CYS 4 35 25 9 36.0 0.5 .
1 93 GLU 5 23 34 6 17.6 -0.6 .
1 94 VAL 5 62 61 19 31.1 0.2 .
1 95 ALA 3 27 36 11 30.6 0.2 .
1 96 GLU 5 29 24 10 41.7 0.8 .
1 97 ILE 6 43 50 12 24.0 -0.2 .
1 98 SER 4 18 15 6 40.0 0.7 .
1 99 TYR 6 29 34 6 17.6 -0.6 .
1 100 LYS 7 27 18 6 33.3 0.3 .
1 101 LYS 7 27 32 5 15.6 -0.7 .
1 102 PHE 7 48 74 17 23.0 -0.3 .
1 103 ARG 7 45 27 10 37.0 0.5 .
1 104 GLN 7 39 19 9 47.4 1.2 >sigma
1 105 LEU 7 77 50 17 34.0 0.4 .
1 106 ILE 6 64 58 14 24.1 -0.2 .
1 107 GLN 7 33 13 7 53.8 1.5 >sigma
1 108 VAL 5 33 18 8 44.4 1.0 .
1 109 ASN 6 17 22 5 22.7 -0.3 .
1 110 PRO 5 0 9 0 0.0 -1.7 >sigma
1 111 ASP 4 16 14 2 14.3 -0.8 .
1 112 ILE 6 54 54 12 22.2 -0.3 .
1 113 LEU 7 58 43 17 39.5 0.7 .
1 114 MET 6 33 19 7 36.8 0.5 .
1 115 ARG 7 34 27 7 25.9 -0.1 .
1 116 LEU 7 65 64 18 28.1 0.0 .
1 117 SER 4 26 22 10 45.5 1.0 >sigma
1 118 ALA 3 23 20 7 35.0 0.4 .
1 119 GLN 7 30 29 9 31.0 0.2 .
1 120 MET 6 47 39 8 20.5 -0.4 .
1 121 ALA 3 25 23 8 34.8 0.4 .
1 122 ARG 7 42 25 8 32.0 0.2 .
1 123 ARG 7 40 39 9 23.1 -0.3 .
1 124 LEU 7 41 17 6 35.3 0.4 .
1 125 GLN 7 28 16 8 50.0 1.3 >sigma
1 126 VAL 5 33 24 5 20.8 -0.4 .
1 127 LEU 7 0 24 0 0.0 -1.7 >sigma
1 128 ILE 6 0 13 0 0.0 -1.7 >sigma
1 129 GLU 5 14 10 2 20.0 -0.5 .
1 130 LYS 7 10 9 3 33.3 0.3 .
1 131 VAL 5 10 8 5 62.5 2.0 >sigma
1 132 GLY 3 5 8 2 25.0 -0.2 .
1 133 ASN 6 2 8 0 0.0 -1.7 >sigma
1 134 LEU 7 15 20 3 15.0 -0.8 .
1 135 ALA 3 4 8 1 12.5 -0.9 .
1 136 PHE 7 1 8 0 0.0 -1.7 >sigma
1 137 LEU 7 1 7 0 0.0 -1.7 >sigma
1 138 ASP 4 0 6 0 0.0 -1.7 >sigma
1 139 VAL 5 40 42 8 19.0 -0.5 .
1 140 THR 4 0 10 0 0.0 -1.7 >sigma
1 141 GLY 3 8 9 2 22.2 -0.3 .
1 142 ARG 7 25 18 5 27.8 -0.0 .
1 143 ILE 6 42 62 12 19.4 -0.5 .
1 144 ALA 3 21 26 5 19.2 -0.5 .
1 145 GLN 7 31 17 9 52.9 1.5 >sigma
1 146 THR 4 30 37 8 21.6 -0.4 .
1 147 LEU 7 57 72 13 18.1 -0.6 .
1 148 LEU 7 47 34 6 17.6 -0.6 .
1 149 ASN 6 0 19 0 0.0 -1.7 >sigma
1 150 LEU 7 72 51 14 27.5 -0.0 .
1 151 ALA 3 32 32 9 28.1 0.0 .
1 152 LYS 7 31 17 10 58.8 1.8 >sigma
1 153 GLN 7 33 30 10 33.3 0.3 .
1 154 PRO 5 1 19 0 0.0 -1.7 >sigma
1 155 ASP 4 17 15 4 26.7 -0.1 .
1 156 ALA 3 32 24 8 33.3 0.3 .
1 157 MET 6 27 15 7 46.7 1.1 >sigma
1 158 THR 4 21 13 6 46.2 1.1 >sigma
1 159 HIS 6 15 10 6 60.0 1.9 >sigma
1 160 PRO 5 1 6 0 0.0 -1.7 >sigma
1 161 ASP 4 15 9 3 33.3 0.3 .
1 162 GLY 3 18 13 8 61.5 2.0 >sigma
1 163 MET 6 34 33 9 27.3 -0.0 .
1 164 GLN 7 23 26 5 19.2 -0.5 .
1 165 ILE 6 53 63 12 19.0 -0.5 .
1 166 LYS 7 22 14 4 28.6 0.0 .
1 167 ILE 6 38 54 11 20.4 -0.4 .
1 168 THR 4 23 23 8 34.8 0.4 .
1 169 ARG 7 27 32 8 25.0 -0.2 .
1 170 GLN 7 24 23 9 39.1 0.7 .
1 171 GLU 5 36 34 10 29.4 0.1 .
1 172 ILE 6 56 75 13 17.3 -0.6 .
1 173 GLY 3 11 25 5 20.0 -0.5 .
1 174 GLN 7 27 30 2 6.7 -1.3 >sigma
1 175 ILE 6 35 52 6 11.5 -1.0 .
1 176 VAL 5 48 45 9 20.0 -0.5 .
1 177 GLY 3 13 14 2 14.3 -0.8 .
1 178 CYS 4 19 19 7 36.8 0.5 .
1 179 SER 4 13 17 3 17.6 -0.6 .
1 180 ARG 7 12 21 3 14.3 -0.8 .
1 181 GLU 5 15 24 7 29.2 0.1 .
1 182 THR 4 19 23 6 26.1 -0.1 .
1 183 VAL 5 78 60 19 31.7 0.2 .
1 184 GLY 3 10 24 6 25.0 -0.2 .
1 185 ARG 7 24 19 7 36.8 0.5 .
1 186 ILE 6 38 50 11 22.0 -0.4 .
1 187 LEU 7 66 70 15 21.4 -0.4 .
1 188 LYS 7 31 19 8 42.1 0.8 .
1 189 MET 6 49 23 9 39.1 0.7 .
1 190 LEU 7 50 64 13 20.3 -0.5 .
1 191 GLU 5 21 26 6 23.1 -0.3 .
1 192 ASP 4 22 14 7 50.0 1.3 >sigma
1 193 GLN 7 17 7 5 71.4 2.6 >sigma
1 194 ASN 6 17 11 6 54.5 1.6 >sigma
1 195 LEU 7 45 38 10 26.3 -0.1 .
1 196 ILE 6 27 56 8 14.3 -0.8 .
1 197 SER 4 21 19 4 21.1 -0.4 .
1 198 ALA 3 15 30 5 16.7 -0.7 .
1 199 HIS 6 14 8 4 50.0 1.3 >sigma
1 200 GLY 3 2 6 0 0.0 -1.7 >sigma
1 201 LYS 7 3 10 0 0.0 -1.7 >sigma
1 202 THR 4 16 19 4 21.1 -0.4 .
1 203 ILE 6 40 65 12 18.5 -0.6 .
1 204 VAL 5 37 33 7 21.2 -0.4 .
1 205 VAL 5 52 55 14 25.5 -0.1 .
1 206 TYR 6 25 23 7 30.4 0.1 .
1 207 GLY 3 8 13 5 38.5 0.6 .
1 208 THR 4 6 8 4 50.0 1.3 >sigma
1 209 ARG 7 6 11 4 36.4 0.5 .
stop_
save_
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