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 |
|
|
529437 |
2l7w   |
17382 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l7w
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 187
_NOE_completeness_stats.Total_atom_count 2953
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1036
_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 28.9
_NOE_completeness_stats.Constraint_unexpanded_count 1901
_NOE_completeness_stats.Constraint_count 1901
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3059
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 14
_NOE_completeness_stats.Constraint_intraresidue_count 900
_NOE_completeness_stats.Constraint_surplus_count 48
_NOE_completeness_stats.Constraint_observed_count 939
_NOE_completeness_stats.Constraint_expected_count 3011
_NOE_completeness_stats.Constraint_matched_count 869
_NOE_completeness_stats.Constraint_unmatched_count 70
_NOE_completeness_stats.Constraint_exp_nonobs_count 2142
_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 408 777 364 46.8 1.0 >sigma
medium-range 126 542 118 21.8 -0.5 .
long-range 405 1692 387 22.9 -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 2.00 101 57 10 20 22 4 1 0 0 0 . 0 56.4 56.4
shell 2.00 2.50 374 254 9 84 99 46 15 1 0 0 . 0 67.9 65.5
shell 2.50 3.00 508 220 0 46 82 61 24 7 0 0 . 0 43.3 54.0
shell 3.00 3.50 772 191 0 4 57 77 41 12 0 0 . 0 24.7 41.1
shell 3.50 4.00 1256 147 0 0 4 79 45 18 1 0 . 0 11.7 28.9
shell 4.00 4.50 2047 59 0 0 0 4 39 16 0 0 . 0 2.9 18.3
shell 4.50 5.00 2741 11 0 0 0 0 3 8 0 0 . 0 0.4 12.0
shell 5.00 5.50 3257 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 5.50 6.00 3781 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 6.00 6.50 4350 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 6.50 7.00 4911 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 7.00 7.50 5362 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 7.50 8.00 5958 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
shell 8.00 8.50 6349 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
shell 8.50 9.00 6967 0 0 0 0 0 0 0 0 0 . 0 0.0 1.9
sums . . 48734 939 19 154 264 271 168 62 1 0 . 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 MET 6 2 6 2 33.3 0.2 .
1 2 PRO 5 5 10 5 50.0 1.5 >sigma
1 3 VAL 5 8 37 7 18.9 -1.0 >sigma
1 4 ASP 4 5 19 4 21.1 -0.8 .
1 5 LEU 7 11 36 10 27.8 -0.3 .
1 6 SER 4 4 13 4 30.8 -0.0 .
1 7 LYS 7 6 31 6 19.4 -1.0 .
1 8 TRP 10 9 24 8 33.3 0.2 .
1 9 SER 4 11 21 9 42.9 0.9 .
1 10 GLY 3 5 12 5 41.7 0.8 .
1 11 PRO 5 4 19 4 21.1 -0.8 .
1 12 LEU 7 13 66 12 18.2 -1.1 >sigma
1 13 SER 4 11 13 7 53.8 1.8 >sigma
1 14 LEU 7 20 57 17 29.8 -0.1 .
1 15 GLN 7 8 25 8 32.0 0.1 .
1 16 GLU 5 6 19 6 31.6 0.0 .
1 17 VAL 5 11 48 11 22.9 -0.7 .
1 18 ASP 4 12 25 12 48.0 1.4 >sigma
1 19 GLU 5 7 23 6 26.1 -0.4 .
1 20 GLN 7 5 17 4 23.5 -0.6 .
1 21 PRO 5 14 47 14 29.8 -0.1 .
1 22 GLN 7 9 18 9 50.0 1.5 >sigma
1 23 HIS 6 11 29 11 37.9 0.5 .
1 24 PRO 5 11 38 11 28.9 -0.2 .
1 25 LEU 7 22 77 20 26.0 -0.4 .
1 26 HIS 6 8 18 7 38.9 0.6 .
1 27 VAL 5 15 56 14 25.0 -0.5 .
1 28 THR 4 16 23 14 60.9 2.4 >sigma
1 29 TYR 6 22 50 21 42.0 0.9 .
1 30 ALA 3 8 20 8 40.0 0.7 .
1 31 GLY 3 6 13 6 46.2 1.2 >sigma
1 32 ALA 3 13 28 12 42.9 0.9 .
1 33 ALA 3 13 25 11 44.0 1.0 >sigma
1 34 VAL 5 18 62 18 29.0 -0.2 .
1 35 ASP 4 8 16 8 50.0 1.5 >sigma
1 36 GLU 5 8 31 8 25.8 -0.4 .
1 37 LEU 7 11 60 11 18.3 -1.1 >sigma
1 38 GLY 3 9 24 9 37.5 0.5 .
1 39 LYS 7 11 67 11 16.4 -1.2 >sigma
1 40 VAL 5 7 22 5 22.7 -0.7 .
1 41 LEU 7 16 70 14 20.0 -0.9 .
1 42 THR 4 9 28 9 32.1 0.1 .
1 43 PRO 5 6 51 6 11.8 -1.6 >sigma
1 44 THR 4 5 21 5 23.8 -0.6 .
1 45 GLN 7 8 41 8 19.5 -1.0 .
1 46 VAL 5 12 40 11 27.5 -0.3 .
1 47 LYS 7 7 49 6 12.2 -1.5 >sigma
1 48 ASN 6 4 15 4 26.7 -0.4 .
1 49 ARG 7 6 33 6 18.2 -1.1 >sigma
1 50 PRO 5 15 42 15 35.7 0.4 .
1 51 THR 4 9 24 9 37.5 0.5 .
1 52 SER 4 8 25 8 32.0 0.1 .
1 53 ILE 6 18 59 18 30.5 -0.1 .
1 54 SER 4 13 28 13 46.4 1.2 >sigma
1 55 TRP 10 16 44 15 34.1 0.2 .
1 56 ASP 4 4 16 4 25.0 -0.5 .
1 57 GLY 3 3 4 3 75.0 3.5 >sigma
1 58 LEU 7 24 56 22 39.3 0.6 .
1 59 ASP 4 6 19 4 21.1 -0.8 .
1 60 SER 4 8 23 7 30.4 -0.1 .
1 61 GLY 3 6 16 6 37.5 0.5 .
1 62 LYS 7 9 28 8 28.6 -0.2 .
1 63 LEU 7 26 54 22 40.7 0.8 .
1 64 TYR 6 19 52 16 30.8 -0.0 .
1 65 THR 4 11 36 10 27.8 -0.3 .
1 66 LEU 7 10 55 9 16.4 -1.2 >sigma
1 67 VAL 5 11 41 11 26.8 -0.4 .
1 68 LEU 7 16 64 16 25.0 -0.5 .
1 69 THR 4 13 39 12 30.8 -0.0 .
1 70 ASP 4 8 25 6 24.0 -0.6 .
1 71 PRO 5 8 42 8 19.0 -1.0 .
1 72 ASP 4 9 23 8 34.8 0.3 .
1 73 ALA 3 8 29 7 24.1 -0.6 .
1 74 PRO 5 12 42 12 28.6 -0.2 .
1 75 SER 4 20 28 19 67.9 3.0 >sigma
1 76 ARG 7 5 25 4 16.0 -1.2 >sigma
1 77 LYS 7 7 21 7 33.3 0.2 .
1 78 ASP 4 6 14 6 42.9 0.9 .
1 79 PRO 5 11 23 8 34.8 0.3 .
1 80 LYS 7 15 38 13 34.2 0.2 .
1 81 TYR 6 14 55 13 23.6 -0.6 .
1 82 ARG 7 5 39 3 7.7 -1.9 >sigma
1 83 GLU 5 6 34 5 14.7 -1.3 >sigma
1 84 TRP 10 9 40 8 20.0 -0.9 .
1 85 HIS 6 5 22 4 18.2 -1.1 >sigma
1 86 HIS 6 9 28 8 28.6 -0.2 .
1 87 PHE 7 9 55 9 16.4 -1.2 >sigma
1 88 LEU 7 21 58 20 34.5 0.3 .
1 89 VAL 5 16 58 16 27.6 -0.3 .
1 90 VAL 5 14 60 14 23.3 -0.6 .
1 91 ASN 6 13 40 12 30.0 -0.1 .
1 92 MET 6 16 52 14 26.9 -0.4 .
1 93 LYS 7 8 27 6 22.2 -0.7 .
1 94 GLY 3 12 24 8 33.3 0.2 .
1 95 ASN 6 19 31 18 58.1 2.2 >sigma
1 96 ASP 4 6 14 5 35.7 0.4 .
1 97 ILE 6 14 40 13 32.5 0.1 .
1 98 SER 4 7 13 7 53.8 1.8 >sigma
1 99 SER 4 4 17 4 23.5 -0.6 .
1 100 GLY 3 17 25 15 60.0 2.3 >sigma
1 101 THR 4 11 25 9 36.0 0.4 .
1 102 VAL 5 11 35 10 28.6 -0.2 .
1 103 LEU 7 17 55 17 30.9 -0.0 .
1 104 SER 4 20 31 17 54.8 1.9 >sigma
1 105 ASP 4 14 24 12 50.0 1.5 >sigma
1 106 TYR 6 7 25 7 28.0 -0.3 .
1 107 VAL 5 12 37 12 32.4 0.1 .
1 108 GLY 3 4 22 3 13.6 -1.4 >sigma
1 109 SER 4 10 28 9 32.1 0.1 .
1 110 GLY 3 3 17 3 17.6 -1.1 >sigma
1 111 PRO 5 0 28 0 0.0 -2.5 >sigma
1 112 PRO 5 3 20 3 15.0 -1.3 >sigma
1 113 LYS 7 10 24 9 37.5 0.5 .
1 114 GLY 3 7 15 6 40.0 0.7 .
1 115 THR 4 14 29 14 48.3 1.4 >sigma
1 116 GLY 3 6 9 5 55.6 2.0 >sigma
1 117 LEU 7 10 29 8 27.6 -0.3 .
1 118 HIS 6 6 19 5 26.3 -0.4 .
1 119 ARG 7 12 54 10 18.5 -1.0 >sigma
1 120 TYR 6 12 55 12 21.8 -0.8 .
1 121 VAL 5 15 55 15 27.3 -0.3 .
1 122 TRP 10 9 55 9 16.4 -1.2 >sigma
1 123 LEU 7 13 54 13 24.1 -0.6 .
1 124 VAL 5 16 54 16 29.6 -0.1 .
1 125 TYR 6 12 36 12 33.3 0.2 .
1 126 GLU 5 6 18 6 33.3 0.2 .
1 127 GLN 7 12 37 11 29.7 -0.1 .
1 128 ASP 4 7 11 7 63.6 2.6 >sigma
1 129 ARG 7 10 17 10 58.8 2.2 >sigma
1 130 PRO 5 13 23 13 56.5 2.0 >sigma
1 131 LEU 7 11 56 11 19.6 -0.9 .
1 132 LYS 7 6 10 5 50.0 1.5 >sigma
1 133 CYS 4 9 25 8 32.0 0.1 .
1 134 ASP 4 2 7 2 28.6 -0.2 .
1 135 GLU 5 8 27 8 29.6 -0.1 .
1 136 PRO 5 2 10 2 20.0 -0.9 .
1 137 ILE 6 5 21 4 19.0 -1.0 .
1 138 LEU 7 10 27 9 33.3 0.2 .
1 139 SER 4 7 19 7 36.8 0.4 .
1 140 ASN 6 16 41 16 39.0 0.6 .
1 141 ARG 7 15 36 15 41.7 0.8 .
1 142 SER 4 11 22 10 45.5 1.1 >sigma
1 143 GLY 3 10 21 9 42.9 0.9 .
1 144 ASP 4 5 11 5 45.5 1.1 >sigma
1 145 HIS 6 7 15 7 46.7 1.2 >sigma
1 146 ARG 7 5 22 5 22.7 -0.7 .
1 147 GLY 3 9 23 9 39.1 0.6 .
1 148 LYS 7 15 32 14 43.8 1.0 >sigma
1 149 PHE 7 6 20 5 25.0 -0.5 .
1 150 LYS 7 7 28 7 25.0 -0.5 .
1 151 VAL 5 9 49 8 16.3 -1.2 >sigma
1 152 ALA 3 8 32 8 25.0 -0.5 .
1 153 SER 4 14 22 10 45.5 1.1 >sigma
1 154 PHE 7 11 35 9 25.7 -0.5 .
1 155 ARG 7 9 40 6 15.0 -1.3 >sigma
1 156 LYS 7 9 29 9 31.0 -0.0 .
1 157 LYS 7 9 21 8 38.1 0.6 .
1 158 TYR 6 10 29 10 34.5 0.3 .
1 159 GLU 5 7 11 5 45.5 1.1 >sigma
1 160 LEU 7 11 51 10 19.6 -0.9 .
1 161 ARG 7 4 12 4 33.3 0.2 .
1 162 ALA 3 6 20 6 30.0 -0.1 .
1 163 PRO 5 8 49 8 16.3 -1.2 >sigma
1 164 VAL 5 14 45 13 28.9 -0.2 .
1 165 ALA 3 20 44 19 43.2 1.0 .
1 166 GLY 3 18 32 17 53.1 1.8 >sigma
1 167 THR 4 11 44 10 22.7 -0.7 .
1 168 CYS 4 18 38 16 42.1 0.9 .
1 169 TYR 6 12 59 9 15.3 -1.3 >sigma
1 170 GLN 7 10 49 8 16.3 -1.2 >sigma
1 171 ALA 3 9 35 9 25.7 -0.5 .
1 172 GLU 5 6 25 6 24.0 -0.6 .
1 173 TRP 10 12 30 10 33.3 0.2 .
1 174 ASP 4 3 19 3 15.8 -1.3 >sigma
1 175 ASP 4 3 18 3 16.7 -1.2 >sigma
1 176 TYR 6 6 33 6 18.2 -1.1 >sigma
1 177 VAL 5 12 52 11 21.2 -0.8 .
1 178 PRO 5 9 25 8 32.0 0.1 .
1 179 LYS 7 9 36 9 25.0 -0.5 .
1 180 LEU 7 10 59 10 16.9 -1.2 >sigma
1 181 TYR 6 9 23 9 39.1 0.6 .
1 182 GLU 5 7 26 7 26.9 -0.4 .
1 183 GLN 7 6 35 6 17.1 -1.1 >sigma
1 184 LEU 7 19 57 17 29.8 -0.1 .
1 185 SER 4 6 18 6 33.3 0.2 .
1 186 GLY 3 8 21 8 38.1 0.6 .
1 187 LYS 7 4 25 4 16.0 -1.2 >sigma
stop_
save_
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