NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388854 |
1n6u   |
5049 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1n6u
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 22
_NOE_completeness_stats.Residue_count 212
_NOE_completeness_stats.Total_atom_count 3366
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1168
_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 38.3
_NOE_completeness_stats.Constraint_unexpanded_count 1949
_NOE_completeness_stats.Constraint_count 1954
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3352
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 134
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 74
_NOE_completeness_stats.Constraint_observed_count 1746
_NOE_completeness_stats.Constraint_expected_count 3281
_NOE_completeness_stats.Constraint_matched_count 1255
_NOE_completeness_stats.Constraint_unmatched_count 491
_NOE_completeness_stats.Constraint_exp_nonobs_count 2026
_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 528 782 404 51.7 1.0 >sigma
medium-range 259 491 159 32.4 -0.6 .
long-range 959 2008 692 34.5 -0.4 .
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 2.00 111 67 0 9 14 17 15 6 6 0 . 0 60.4 60.4
shell 2.00 2.50 442 280 0 48 58 91 48 20 13 1 . 1 63.3 62.7
shell 2.50 3.00 493 218 0 7 18 68 72 36 15 2 . 0 44.2 54.0
shell 3.00 3.50 869 319 0 4 20 73 125 70 21 5 . 1 36.7 46.2
shell 3.50 4.00 1366 371 0 0 6 103 141 95 20 6 . 0 27.2 38.3
shell 4.00 4.50 2292 288 0 0 0 24 134 90 36 3 . 1 12.6 27.7
shell 4.50 5.00 2769 144 0 0 0 2 20 86 29 5 . 2 5.2 20.2
shell 5.00 5.50 3337 44 0 0 0 0 2 14 24 4 . 0 1.3 14.8
shell 5.50 6.00 3935 10 0 0 0 2 0 1 3 3 . 1 0.3 11.2
shell 6.00 6.50 4575 5 0 0 0 0 0 1 0 1 . 3 0.1 8.6
shell 6.50 7.00 5061 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 7.00 7.50 5469 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 7.50 8.00 5917 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.00 8.50 6410 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 6832 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
sums . . 49878 1746 0 68 116 380 557 419 167 30 . 9 . .
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 -1.9 >sigma
1 2 TYR 6 0 7 0 0.0 -1.9 >sigma
1 3 ASP 4 0 8 0 0.0 -1.9 >sigma
1 4 SER 4 0 8 0 0.0 -1.9 >sigma
1 5 PRO 5 2 7 2 28.6 -0.5 .
1 6 ASP 4 4 6 4 66.7 1.4 >sigma
1 7 TYR 6 2 7 2 28.6 -0.5 .
1 8 THR 4 2 8 2 25.0 -0.6 .
1 9 ASP 4 5 8 5 62.5 1.2 >sigma
1 10 GLU 5 6 9 5 55.6 0.9 .
1 11 SER 4 6 16 3 18.8 -1.0 .
1 12 CYS 4 12 22 9 40.9 0.2 .
1 13 THR 4 23 14 11 78.6 2.0 >sigma
1 14 PHE 7 26 60 20 33.3 -0.2 .
1 15 LYS 7 11 10 5 50.0 0.6 .
1 16 ILE 6 32 62 24 38.7 0.0 .
1 17 SER 4 18 17 12 70.6 1.6 >sigma
1 18 LEU 7 26 52 17 32.7 -0.3 .
1 19 ARG 7 9 29 7 24.1 -0.7 .
1 20 ASN 6 8 33 6 18.2 -1.0 .
1 21 PHE 7 13 39 8 20.5 -0.9 .
1 22 ARG 7 10 33 7 21.2 -0.8 .
1 23 SER 4 19 27 9 33.3 -0.2 .
1 24 ILE 6 28 57 21 36.8 -0.1 .
1 25 LEU 7 39 78 29 37.2 -0.0 .
1 26 SER 4 18 25 12 48.0 0.5 .
1 27 TRP 10 42 88 31 35.2 -0.1 .
1 28 GLU 5 25 23 18 78.3 2.0 >sigma
1 29 LEU 7 21 47 11 23.4 -0.7 .
1 30 LYS 7 4 11 1 9.1 -1.4 >sigma
1 31 ASN 6 1 16 1 6.3 -1.6 >sigma
1 32 HIS 6 0 7 0 0.0 -1.9 >sigma
1 33 SER 4 2 8 2 25.0 -0.6 .
1 34 ILE 6 5 13 5 38.5 0.0 .
1 35 VAL 5 3 16 3 18.8 -1.0 .
1 36 PRO 5 6 34 5 14.7 -1.2 >sigma
1 37 THR 4 9 17 8 47.1 0.5 .
1 38 HIS 6 30 37 21 56.8 0.9 .
1 39 TYR 6 37 62 31 50.0 0.6 .
1 40 THR 4 29 41 22 53.7 0.8 .
1 41 LEU 7 30 75 24 32.0 -0.3 .
1 42 LEU 7 33 62 23 37.1 -0.0 .
1 43 TYR 6 44 62 35 56.5 0.9 .
1 44 THR 4 37 46 25 54.3 0.8 .
1 45 ILE 6 22 51 15 29.4 -0.4 .
1 46 MET 6 25 38 19 50.0 0.6 .
1 47 SER 4 8 15 7 46.7 0.4 .
1 48 LYS 7 12 30 10 33.3 -0.2 .
1 49 PRO 5 9 20 9 45.0 0.4 .
1 50 GLU 5 10 12 9 75.0 1.9 >sigma
1 51 ASP 4 13 17 10 58.8 1.1 >sigma
1 52 LEU 7 26 47 15 31.9 -0.3 .
1 53 LYS 7 15 20 10 50.0 0.6 .
1 54 VAL 5 17 30 16 53.3 0.8 .
1 55 VAL 5 20 40 16 40.0 0.1 .
1 56 LYS 7 0 11 0 0.0 -1.9 >sigma
1 57 ASN 6 4 12 3 25.0 -0.6 .
1 58 CYS 4 22 31 18 58.1 1.0 >sigma
1 59 ALA 3 19 23 13 56.5 0.9 .
1 60 ASN 6 15 20 10 50.0 0.6 .
1 61 THR 4 24 29 16 55.2 0.9 .
1 62 THR 4 15 20 9 45.0 0.4 .
1 63 ARG 7 7 15 4 26.7 -0.6 .
1 64 SER 4 18 19 13 68.4 1.5 >sigma
1 65 PHE 7 10 21 8 38.1 0.0 .
1 66 CYS 4 16 28 14 50.0 0.6 .
1 67 ASP 4 11 22 10 45.5 0.4 .
1 68 LEU 7 30 76 22 28.9 -0.4 .
1 69 THR 4 12 25 10 40.0 0.1 .
1 70 ASP 4 8 9 6 66.7 1.4 >sigma
1 71 GLU 5 21 28 14 50.0 0.6 .
1 72 TRP 10 44 84 35 41.7 0.2 .
1 73 ARG 7 3 10 3 30.0 -0.4 .
1 74 SER 4 9 25 9 36.0 -0.1 .
1 75 THR 4 9 25 2 8.0 -1.5 >sigma
1 76 HIS 6 3 7 1 14.3 -1.2 >sigma
1 77 GLU 5 20 27 15 55.6 0.9 .
1 78 ALA 3 31 28 21 75.0 1.9 >sigma
1 79 TYR 6 30 61 19 31.1 -0.3 .
1 80 VAL 5 34 43 24 55.8 0.9 .
1 81 THR 4 46 45 34 75.6 1.9 >sigma
1 82 VAL 5 23 48 20 41.7 0.2 .
1 83 LEU 7 47 76 30 39.5 0.1 .
1 84 GLU 5 32 40 25 62.5 1.2 >sigma
1 85 GLY 3 12 27 10 37.0 -0.0 .
1 86 PHE 7 25 43 20 46.5 0.4 .
1 87 SER 4 11 30 6 20.0 -0.9 .
1 88 GLY 3 0 10 0 0.0 -1.9 >sigma
1 89 ASN 6 2 8 2 25.0 -0.6 .
1 90 THR 4 7 17 4 23.5 -0.7 .
1 91 THR 4 15 24 12 50.0 0.6 .
1 92 LEU 7 21 54 18 33.3 -0.2 .
1 93 PHE 7 26 56 18 32.1 -0.3 .
1 94 SER 4 20 17 15 88.2 2.5 >sigma
1 95 CYS 4 16 20 8 40.0 0.1 .
1 96 SER 4 12 19 11 57.9 1.0 >sigma
1 97 HIS 6 14 23 10 43.5 0.3 .
1 98 ASN 6 13 16 8 50.0 0.6 .
1 99 PHE 7 28 69 18 26.1 -0.6 .
1 100 TRP 10 29 35 16 45.7 0.4 .
1 101 LEU 7 38 73 25 34.2 -0.2 .
1 102 ALA 3 12 20 7 35.0 -0.1 .
1 103 ILE 6 20 31 14 45.2 0.4 .
1 104 ASP 4 15 19 11 57.9 1.0 >sigma
1 105 MET 6 15 42 8 19.0 -0.9 .
1 106 SER 4 9 17 6 35.3 -0.1 .
1 107 PHE 7 18 52 14 26.9 -0.5 .
1 108 GLU 5 5 16 3 18.8 -1.0 .
1 109 PRO 5 0 22 0 0.0 -1.9 >sigma
1 110 PRO 5 4 32 4 12.5 -1.3 >sigma
1 111 GLU 5 13 24 13 54.2 0.8 .
1 112 PHE 7 38 61 31 50.8 0.7 .
1 113 GLU 5 16 30 12 40.0 0.1 .
1 114 ILE 6 39 86 31 36.0 -0.1 .
1 115 VAL 5 21 23 15 65.2 1.4 >sigma
1 116 GLY 3 19 21 15 71.4 1.7 >sigma
1 117 PHE 7 8 29 7 24.1 -0.7 .
1 118 THR 4 9 30 6 20.0 -0.9 .
1 119 ASN 6 4 21 1 4.8 -1.7 >sigma
1 120 HIS 6 19 36 14 38.9 0.1 .
1 121 ILE 6 36 80 27 33.8 -0.2 .
1 122 ASN 6 27 32 22 68.8 1.6 >sigma
1 123 VAL 5 19 67 13 19.4 -0.9 .
1 124 MET 6 24 31 16 51.6 0.7 .
1 125 VAL 5 41 62 28 45.2 0.4 .
1 126 LYS 7 27 46 22 47.8 0.5 .
1 127 PHE 7 24 66 16 24.2 -0.7 .
1 128 PRO 5 7 39 6 15.4 -1.1 >sigma
1 129 SER 4 4 11 4 36.4 -0.1 .
1 130 ILE 6 12 44 8 18.2 -1.0 .
1 131 VAL 5 8 21 6 28.6 -0.5 .
1 132 GLU 5 25 31 19 61.3 1.2 >sigma
1 133 GLU 5 8 18 8 44.4 0.3 .
1 134 GLU 5 7 8 5 62.5 1.2 >sigma
1 135 LEU 7 25 36 16 44.4 0.3 .
1 136 GLN 7 9 10 7 70.0 1.6 >sigma
1 137 PHE 7 22 32 13 40.6 0.1 .
1 138 ASP 4 0 6 0 0.0 -1.9 >sigma
1 139 LEU 7 27 42 20 47.6 0.5 .
1 140 SER 4 18 24 12 50.0 0.6 .
1 141 LEU 7 25 72 21 29.2 -0.4 .
1 142 VAL 5 32 40 22 55.0 0.9 .
1 143 ILE 6 45 72 29 40.3 0.1 .
1 144 GLU 5 29 34 19 55.9 0.9 .
1 145 GLU 5 25 41 19 46.3 0.4 .
1 146 GLN 7 25 32 18 56.3 0.9 .
1 147 SER 4 18 37 11 29.7 -0.4 .
1 148 GLU 5 9 21 5 23.8 -0.7 .
1 149 GLY 3 6 5 4 80.0 2.1 >sigma
1 150 ILE 6 13 18 10 55.6 0.9 .
1 151 VAL 5 14 20 12 60.0 1.1 >sigma
1 152 LYS 7 13 17 10 58.8 1.1 >sigma
1 153 LYS 7 11 19 9 47.4 0.5 .
1 154 HIS 6 22 35 16 45.7 0.4 .
1 155 LYS 7 10 19 9 47.4 0.5 .
1 156 PRO 5 11 36 9 25.0 -0.6 .
1 157 GLU 5 3 14 3 21.4 -0.8 .
1 158 ILE 6 45 65 35 53.8 0.8 .
1 159 LYS 7 4 12 2 16.7 -1.1 >sigma
1 160 GLY 3 3 14 3 21.4 -0.8 .
1 161 ASN 6 11 25 10 40.0 0.1 .
1 162 MET 6 26 57 18 31.6 -0.3 .
1 163 SER 4 2 14 1 7.1 -1.5 >sigma
1 164 GLY 3 6 12 6 50.0 0.6 .
1 165 ASN 6 14 17 9 52.9 0.8 .
1 166 PHE 7 31 71 22 31.0 -0.3 .
1 167 THR 4 15 15 10 66.7 1.4 >sigma
1 168 TYR 6 29 56 19 33.9 -0.2 .
1 169 ILE 6 31 36 19 52.8 0.7 .
1 170 ILE 6 37 70 23 32.9 -0.3 .
1 171 ASP 4 19 22 14 63.6 1.3 >sigma
1 172 LYS 7 10 8 6 75.0 1.9 >sigma
1 173 LEU 7 36 39 18 46.2 0.4 .
1 174 ILE 6 6 12 3 25.0 -0.6 .
1 175 PRO 5 1 29 1 3.4 -1.7 >sigma
1 176 ASN 6 12 31 8 25.8 -0.6 .
1 177 THR 4 16 47 10 21.3 -0.8 .
1 178 ASN 6 18 32 14 43.8 0.3 .
1 179 TYR 6 34 71 22 31.0 -0.3 .
1 180 CYS 4 26 33 21 63.6 1.3 >sigma
1 181 VAL 5 31 61 22 36.1 -0.1 .
1 182 SER 4 19 37 16 43.2 0.3 .
1 183 VAL 5 39 47 27 57.4 1.0 .
1 184 TYR 6 37 57 24 42.1 0.2 .
1 185 LEU 7 18 51 16 31.4 -0.3 .
1 186 GLU 5 12 26 8 30.8 -0.4 .
1 187 HIS 6 0 12 0 0.0 -1.9 >sigma
1 188 SER 4 0 7 0 0.0 -1.9 >sigma
1 189 ASP 4 4 13 3 23.1 -0.7 .
1 190 GLU 5 9 8 6 75.0 1.9 >sigma
1 191 GLN 7 8 13 5 38.5 0.0 .
1 192 ALA 3 14 20 10 50.0 0.6 .
1 193 VAL 5 16 21 9 42.9 0.3 .
1 194 ILE 6 8 42 7 16.7 -1.1 >sigma
1 195 LYS 7 17 42 11 26.2 -0.6 .
1 196 SER 4 15 11 7 63.6 1.3 >sigma
1 197 PRO 5 7 7 5 71.4 1.7 >sigma
1 198 LEU 7 25 46 19 41.3 0.2 .
1 199 LYS 7 19 53 16 30.2 -0.4 .
1 200 CYS 4 10 12 6 50.0 0.6 .
1 201 THR 4 17 31 12 38.7 0.0 .
1 202 LEU 7 30 49 25 51.0 0.7 .
1 203 LEU 7 13 62 12 19.4 -0.9 .
1 204 PRO 5 5 22 4 18.2 -1.0 .
1 205 PRO 5 7 30 5 16.7 -1.1 >sigma
1 206 GLY 3 6 14 2 14.3 -1.2 >sigma
1 207 GLN 7 1 8 0 0.0 -1.9 >sigma
1 208 GLU 5 0 10 0 0.0 -1.9 >sigma
1 209 SER 4 1 9 1 11.1 -1.3 >sigma
1 210 GLU 5 1 9 1 11.1 -1.3 >sigma
1 211 PHE 7 0 10 0 0.0 -1.9 >sigma
1 212 SER 4 0 5 0 0.0 -1.9 >sigma
stop_
save_
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