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 |
|
|
645047 |
6r0j   |
34376 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6r0j
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 3031
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1064
_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 46.8
_NOE_completeness_stats.Constraint_unexpanded_count 2389
_NOE_completeness_stats.Constraint_count 2389
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2531
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 162
_NOE_completeness_stats.Constraint_surplus_count 76
_NOE_completeness_stats.Constraint_observed_count 2151
_NOE_completeness_stats.Constraint_expected_count 2472
_NOE_completeness_stats.Constraint_matched_count 1157
_NOE_completeness_stats.Constraint_unmatched_count 994
_NOE_completeness_stats.Constraint_exp_nonobs_count 1315
_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 661 800 377 47.1 0.2 .
medium-range 519 600 243 40.5 -1.0 .
long-range 971 1072 537 50.1 0.8 .
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 3 3 0 0 0 0 0 0 0 3 . 0 100.0 100.0
shell 2.00 2.50 191 103 0 0 0 0 0 8 16 79 . 0 53.9 54.6
shell 2.50 3.00 444 278 0 0 0 0 0 17 28 233 . 0 62.6 60.2
shell 3.00 3.50 666 352 0 0 0 0 0 12 56 284 . 0 52.9 56.4
shell 3.50 4.00 1168 421 0 0 0 0 0 8 106 307 . 0 36.0 46.8
shell 4.00 4.50 1703 410 0 0 0 0 0 10 104 296 . 0 24.1 37.5
shell 4.50 5.00 2375 302 0 0 0 0 0 12 86 204 . 0 12.7 28.5
shell 5.00 5.50 3158 221 0 0 0 0 0 4 84 133 . 0 7.0 21.5
shell 5.50 6.00 3579 51 0 0 0 0 0 1 30 20 . 0 1.4 16.1
shell 6.00 6.50 4004 9 0 0 0 0 0 0 8 1 . 0 0.2 12.4
shell 6.50 7.00 4253 1 0 0 0 0 0 0 1 0 . 0 0.0 10.0
shell 7.00 7.50 4642 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 7.50 8.00 5284 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.00 8.50 5572 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.50 9.00 5883 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 42925 2151 0 0 0 0 0 72 519 1,560 . 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 0 4 0 0.0 -2.2 >sigma
1 2 PHE 7 6 12 0 0.0 -2.2 >sigma
1 3 LEU 7 3 16 1 6.3 -1.9 >sigma
1 4 LEU 7 18 35 12 34.3 -0.5 .
1 5 GLU 5 20 28 14 50.0 0.3 .
1 6 TYR 6 23 40 18 45.0 0.1 .
1 7 THR 4 21 37 16 43.2 -0.0 .
1 8 TYR 6 24 56 15 26.8 -0.9 .
1 9 TRP 10 39 64 24 37.5 -0.3 .
1 10 LYS 7 5 37 3 8.1 -1.8 >sigma
1 11 ILE 6 76 64 42 65.6 1.1 >sigma
1 12 ALA 3 44 37 32 86.5 2.2 >sigma
1 13 ALA 3 33 30 19 63.3 1.0 >sigma
1 14 HIS 6 26 28 13 46.4 0.2 .
1 15 LEU 7 55 54 29 53.7 0.5 .
1 16 VAL 5 66 49 30 61.2 0.9 .
1 17 ASN 6 26 25 15 60.0 0.9 .
1 18 SER 4 16 17 8 47.1 0.2 .
1 19 GLY 3 10 10 5 50.0 0.3 .
1 20 TYR 6 44 58 26 44.8 0.1 .
1 21 GLY 3 10 9 4 44.4 0.0 .
1 22 VAL 5 36 34 20 58.8 0.8 .
1 23 ILE 6 46 39 25 64.1 1.1 >sigma
1 24 GLN 7 27 24 14 58.3 0.8 .
1 25 ALA 3 27 21 13 61.9 0.9 .
1 26 GLY 3 9 7 2 28.6 -0.8 .
1 27 GLU 5 9 11 7 63.6 1.0 >sigma
1 28 SER 4 9 10 8 80.0 1.9 >sigma
1 29 ASP 4 9 15 7 46.7 0.2 .
1 30 GLU 5 11 22 5 22.7 -1.1 >sigma
1 31 ILE 6 50 55 26 47.3 0.2 .
1 32 TRP 10 59 60 33 55.0 0.6 .
1 33 LEU 7 76 63 34 54.0 0.5 .
1 34 GLU 5 24 26 16 61.5 0.9 .
1 35 ALA 3 27 20 11 55.0 0.6 .
1 36 PRO 5 11 23 7 30.4 -0.7 .
1 37 ASP 4 13 15 7 46.7 0.2 .
1 38 LYS 7 8 13 3 23.1 -1.1 >sigma
1 39 SER 4 6 11 3 27.3 -0.8 .
1 40 SER 4 2 7 2 28.6 -0.8 .
1 41 HIS 6 21 21 10 47.6 0.2 .
1 42 ASP 4 22 22 16 72.7 1.5 >sigma
1 43 LEU 7 62 53 38 71.7 1.5 >sigma
1 44 VAL 5 51 45 26 57.8 0.7 .
1 45 ARG 7 10 47 5 10.6 -1.7 >sigma
1 46 LEU 7 42 55 24 43.6 0.0 .
1 47 TYR 6 23 41 13 31.7 -0.6 .
1 48 LYS 7 11 23 5 21.7 -1.1 >sigma
1 49 HIS 6 14 19 8 42.1 -0.1 .
1 50 ASP 4 3 11 1 9.1 -1.8 >sigma
1 51 LEU 7 31 44 21 47.7 0.2 .
1 52 ASP 4 14 12 8 66.7 1.2 >sigma
1 53 PHE 7 37 37 21 56.8 0.7 .
1 54 ARG 7 27 56 10 17.9 -1.3 >sigma
1 55 GLN 7 27 22 12 54.5 0.6 .
1 56 GLU 5 19 27 14 51.9 0.4 .
1 57 MET 6 66 56 37 66.1 1.2 >sigma
1 58 VAL 5 50 36 25 69.4 1.3 >sigma
1 59 ARG 7 17 20 9 45.0 0.1 .
1 60 ASP 4 18 21 12 57.1 0.7 .
1 61 ILE 6 59 62 32 51.6 0.4 .
1 62 GLU 5 21 22 12 54.5 0.6 .
1 63 GLU 5 16 16 9 56.3 0.7 .
1 64 GLN 7 23 40 15 37.5 -0.3 .
1 65 ALA 3 32 35 20 57.1 0.7 .
1 66 GLU 5 10 18 4 22.2 -1.1 >sigma
1 67 ARG 7 14 19 7 36.8 -0.3 .
1 68 VAL 5 51 53 23 43.4 -0.0 .
1 69 GLU 5 23 25 15 60.0 0.9 .
1 70 ARG 7 16 17 7 41.2 -0.1 .
1 71 VAL 5 25 30 11 36.7 -0.4 .
1 72 ARG 7 21 44 15 34.1 -0.5 .
1 73 HIS 6 11 15 6 40.0 -0.2 .
1 74 GLN 7 19 15 7 46.7 0.2 .
1 75 LEU 7 26 27 12 44.4 0.0 .
1 76 GLY 3 8 11 5 45.5 0.1 .
1 77 ARG 7 7 24 4 16.7 -1.4 >sigma
1 78 ARG 7 4 7 2 28.6 -0.8 .
1 79 ARG 7 7 16 6 37.5 -0.3 .
1 80 MET 6 59 51 32 62.7 1.0 .
1 81 LYS 7 23 22 15 68.2 1.3 >sigma
1 82 LEU 7 49 61 27 44.3 0.0 .
1 83 LEU 7 46 41 25 61.0 0.9 .
1 84 ASN 6 20 26 8 30.8 -0.7 .
1 85 VAL 5 52 42 25 59.5 0.8 .
1 86 PHE 7 41 64 27 42.2 -0.1 .
1 87 PHE 7 50 71 38 53.5 0.5 .
1 88 SER 4 11 21 7 33.3 -0.5 .
1 89 THR 4 17 20 10 50.0 0.3 .
1 90 GLU 5 18 24 12 50.0 0.3 .
1 91 ALA 3 29 28 18 64.3 1.1 >sigma
1 92 PRO 5 17 45 13 28.9 -0.8 .
1 93 VAL 5 26 16 11 68.8 1.3 >sigma
1 94 ASP 4 13 16 8 50.0 0.3 .
1 95 ASP 4 6 10 2 20.0 -1.2 >sigma
1 96 TRP 10 50 58 23 39.7 -0.2 .
1 97 GLU 5 20 19 11 57.9 0.7 .
1 98 GLU 5 15 17 9 52.9 0.5 .
1 99 ILE 6 68 64 32 50.0 0.3 .
1 100 ALA 3 31 27 18 66.7 1.2 >sigma
1 101 LYS 7 13 17 6 35.3 -0.4 .
1 102 LYS 7 22 24 12 50.0 0.3 .
1 103 THR 4 23 15 10 66.7 1.2 >sigma
1 104 PHE 7 53 42 25 59.5 0.8 .
1 105 GLU 5 29 14 9 64.3 1.1 >sigma
1 106 LYS 7 22 29 12 41.4 -0.1 .
1 107 GLY 3 4 7 2 28.6 -0.8 .
1 108 THR 4 7 14 4 28.6 -0.8 .
1 109 VAL 5 71 45 31 68.9 1.3 >sigma
1 110 SER 4 35 25 20 80.0 1.9 >sigma
1 111 VAL 5 66 58 38 65.5 1.1 >sigma
1 112 GLU 5 22 20 11 55.0 0.6 .
1 113 PRO 5 26 37 18 48.6 0.3 .
1 114 ALA 3 34 21 14 66.7 1.2 >sigma
1 115 ILE 6 69 54 30 55.6 0.6 .
1 116 VAL 5 62 43 29 67.4 1.2 >sigma
1 117 ARG 7 33 55 15 27.3 -0.8 .
1 118 GLY 3 11 24 8 33.3 -0.5 .
1 119 THR 4 22 18 8 44.4 0.0 .
1 120 MET 6 24 31 11 35.5 -0.4 .
1 121 LEU 7 30 43 15 34.9 -0.4 .
1 122 ARG 7 5 16 5 31.3 -0.6 .
1 123 ASP 4 11 18 8 44.4 0.0 .
1 124 ASP 4 12 27 10 37.0 -0.3 .
1 125 LEU 7 51 54 25 46.3 0.1 .
1 126 GLN 7 22 21 8 38.1 -0.3 .
1 127 ALA 3 30 15 12 80.0 1.9 >sigma
1 128 VAL 5 52 34 23 67.6 1.2 >sigma
1 129 PHE 7 72 60 46 76.7 1.7 >sigma
1 130 PRO 5 7 12 3 25.0 -1.0 .
1 131 SER 4 3 9 3 33.3 -0.5 .
1 132 PHE 7 29 49 16 32.7 -0.6 .
1 133 ARG 7 10 11 2 18.2 -1.3 >sigma
1 134 THR 4 9 16 6 37.5 -0.3 .
1 135 GLU 5 2 13 2 15.4 -1.4 >sigma
1 136 ASP 4 1 16 1 6.3 -1.9 >sigma
1 137 CYS 4 0 13 0 0.0 -2.2 >sigma
1 138 SER 4 0 10 0 0.0 -2.2 >sigma
1 139 GLU 5 1 12 1 8.3 -1.8 >sigma
1 140 GLU 5 4 12 3 25.0 -1.0 .
1 141 HIS 6 5 13 4 30.8 -0.7 .
1 142 ALA 3 4 14 4 28.6 -0.8 .
1 143 SER 4 6 15 6 40.0 -0.2 .
1 144 PHE 7 1 11 1 9.1 -1.8 >sigma
1 145 GLU 5 5 15 5 33.3 -0.5 .
1 146 ASN 6 14 21 10 47.6 0.2 .
1 147 ALA 3 31 32 19 59.4 0.8 .
1 148 GLN 7 15 16 9 56.3 0.7 .
1 149 MET 6 8 18 5 27.8 -0.8 .
1 150 ALA 3 15 28 12 42.9 -0.0 .
1 151 ARG 7 26 40 14 35.0 -0.4 .
1 152 GLU 5 20 20 8 40.0 -0.2 .
1 153 ARG 7 7 16 5 31.3 -0.6 .
1 154 PHE 7 62 65 39 60.0 0.9 .
1 155 LEU 7 39 28 19 67.9 1.3 >sigma
1 156 SER 4 13 12 6 50.0 0.3 .
1 157 LEU 7 52 46 23 50.0 0.3 .
1 158 VAL 5 50 36 23 63.9 1.1 >sigma
1 159 LEU 7 30 20 10 50.0 0.3 .
1 160 LYS 7 23 24 12 50.0 0.3 .
1 161 GLN 7 31 26 18 69.2 1.3 >sigma
1 162 GLU 5 19 19 6 31.6 -0.6 .
1 163 GLU 5 7 20 2 10.0 -1.7 >sigma
1 164 GLN 7 12 20 8 40.0 -0.2 .
1 165 ARG 7 6 17 2 11.8 -1.6 >sigma
1 166 LYS 7 3 17 2 11.8 -1.6 >sigma
1 167 THR 4 4 13 3 23.1 -1.1 >sigma
1 168 GLU 5 4 13 3 23.1 -1.1 >sigma
1 169 ALA 3 4 11 2 18.2 -1.3 >sigma
1 170 ALA 3 9 12 4 33.3 -0.5 .
1 171 VAL 5 17 8 6 75.0 1.6 >sigma
1 172 PHE 7 16 11 3 27.3 -0.8 .
1 173 GLN 7 7 10 0 0.0 -2.2 >sigma
1 174 ASN 6 1 8 0 0.0 -2.2 >sigma
1 175 GLY 3 1 6 0 0.0 -2.2 >sigma
1 176 LYS 7 5 7 3 42.9 -0.0 .
1 177 LEU 7 8 10 6 60.0 0.9 .
1 178 GLU 5 6 11 4 36.4 -0.4 .
1 179 ARG 7 4 9 3 33.3 -0.5 .
1 180 GLU 5 4 9 3 33.3 -0.5 .
1 181 ASN 6 5 8 4 50.0 0.3 .
1 182 LEU 7 21 13 9 69.2 1.3 >sigma
1 183 TYR 6 18 13 8 61.5 0.9 .
1 184 PHE 7 14 11 8 72.7 1.5 >sigma
1 185 GLN 7 8 5 4 80.0 1.9 >sigma
stop_
save_
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