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 |
|
|
574599 |
2mgy   |
19608 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mgy
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 170
_NOE_completeness_stats.Total_atom_count 2691
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 936
_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 46.0
_NOE_completeness_stats.Constraint_unexpanded_count 3274
_NOE_completeness_stats.Constraint_count 3274
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2393
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 170
_NOE_completeness_stats.Constraint_intraresidue_count 719
_NOE_completeness_stats.Constraint_surplus_count 70
_NOE_completeness_stats.Constraint_observed_count 2315
_NOE_completeness_stats.Constraint_expected_count 2337
_NOE_completeness_stats.Constraint_matched_count 1074
_NOE_completeness_stats.Constraint_unmatched_count 1241
_NOE_completeness_stats.Constraint_exp_nonobs_count 1263
_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 769 873 454 52.0 0.6 .
medium-range 961 773 382 49.4 0.4 .
long-range 585 691 238 34.4 -1.0 >sigma
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 4 1 0 0 0 1 0 0 0 0 . 0 25.0 25.0
shell 2.00 2.50 219 145 0 0 0 38 0 84 0 22 . 1 66.2 65.5
shell 2.50 3.00 468 283 0 0 0 35 0 210 0 33 . 5 60.5 62.1
shell 3.00 3.50 607 255 0 0 0 24 0 167 0 57 . 7 42.0 52.7
shell 3.50 4.00 1039 390 0 0 0 5 0 186 0 183 . 16 37.5 46.0
shell 4.00 4.50 1518 474 0 0 0 0 0 85 0 344 . 45 31.2 40.2
shell 4.50 5.00 2098 415 0 0 0 0 0 17 0 277 . 121 19.8 33.0
shell 5.00 5.50 2603 208 0 0 0 0 0 0 0 96 . 112 8.0 25.4
shell 5.50 6.00 3046 104 0 0 0 0 0 0 0 30 . 74 3.4 19.6
shell 6.00 6.50 3221 39 0 0 0 0 0 0 0 0 . 39 1.2 15.6
shell 6.50 7.00 3581 1 0 0 0 0 0 0 0 0 . 1 0.0 12.6
shell 7.00 7.50 3964 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 7.50 8.00 4335 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 8.00 8.50 4765 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 8.50 9.00 5085 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
sums . . 36553 2315 0 0 0 103 0 749 0 1,042 . 421 . .
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 3 5 3 60.0 0.9 .
1 2 PRO 5 3 10 3 30.0 -1.0 >sigma
1 3 GLU 5 0 8 0 0.0 -3.0 >sigma
1 4 SER 4 1 12 1 8.3 -2.4 >sigma
1 5 TRP 10 37 44 16 36.4 -0.6 .
1 6 VAL 5 15 13 3 23.1 -1.5 >sigma
1 7 PRO 5 26 43 14 32.6 -0.9 .
1 8 ALA 3 42 32 16 50.0 0.2 .
1 9 VAL 5 24 30 13 43.3 -0.2 .
1 10 GLY 3 24 17 10 58.8 0.8 .
1 11 LEU 7 58 48 23 47.9 0.1 .
1 12 THR 4 30 32 14 43.8 -0.2 .
1 13 LEU 7 35 23 15 65.2 1.2 >sigma
1 14 VAL 5 44 31 16 51.6 0.3 .
1 15 PRO 5 15 34 11 32.4 -0.9 .
1 16 SER 4 19 22 6 27.3 -1.2 >sigma
1 17 LEU 7 25 22 8 36.4 -0.6 .
1 18 GLY 3 26 19 10 52.6 0.4 .
1 19 GLY 3 14 25 9 36.0 -0.7 .
1 20 PHE 7 20 17 7 41.2 -0.3 .
1 21 MET 6 24 23 10 43.5 -0.2 .
1 22 GLY 3 22 28 10 35.7 -0.7 .
1 23 ALA 3 20 22 9 40.9 -0.3 .
1 24 TYR 6 27 28 12 42.9 -0.2 .
1 25 PHE 7 29 46 19 41.3 -0.3 .
1 26 VAL 5 35 38 17 44.7 -0.1 .
1 27 ARG 7 23 37 12 32.4 -0.9 .
1 28 GLY 3 13 15 6 40.0 -0.4 .
1 29 GLU 5 7 20 3 15.0 -2.0 >sigma
1 30 GLY 3 19 20 8 40.0 -0.4 .
1 31 LEU 7 13 17 4 23.5 -1.5 >sigma
1 32 ARG 7 11 16 9 56.3 0.6 .
1 33 TRP 10 32 29 14 48.3 0.1 .
1 34 TYR 6 21 31 11 35.5 -0.7 .
1 35 ALA 3 11 13 7 53.8 0.5 .
1 36 GLY 3 11 11 7 63.6 1.1 >sigma
1 37 LEU 7 55 34 20 58.8 0.8 .
1 38 GLN 7 17 10 7 70.0 1.5 >sigma
1 39 LYS 7 40 58 18 31.0 -1.0 .
1 40 PRO 5 45 36 21 58.3 0.8 .
1 41 SER 4 1 7 1 14.3 -2.0 >sigma
1 42 TRP 10 15 13 6 46.2 -0.0 .
1 43 HIS 6 11 11 6 54.5 0.5 .
1 44 PRO 5 19 20 10 50.0 0.2 .
1 45 PRO 5 26 22 14 63.6 1.1 >sigma
1 46 ARG 7 11 34 8 23.5 -1.5 >sigma
1 47 TRP 10 31 33 19 57.6 0.7 .
1 48 THR 4 37 25 17 68.0 1.4 >sigma
1 49 LEU 7 32 37 18 48.6 0.1 .
1 50 ALA 3 13 26 7 26.9 -1.2 >sigma
1 51 PRO 5 12 16 6 37.5 -0.6 .
1 52 ILE 6 37 46 15 32.6 -0.9 .
1 53 TRP 10 23 26 8 30.8 -1.0 .
1 54 GLY 3 16 12 6 50.0 0.2 .
1 55 THR 4 14 19 6 31.6 -0.9 .
1 56 LEU 7 67 48 30 62.5 1.0 >sigma
1 57 TYR 6 24 32 10 31.3 -1.0 .
1 58 SER 4 13 15 5 33.3 -0.8 .
1 59 ALA 3 30 22 9 40.9 -0.3 .
1 60 MET 6 50 45 24 53.3 0.4 .
1 61 GLY 3 18 17 8 47.1 0.0 .
1 62 TYR 6 26 18 7 38.9 -0.5 .
1 63 GLY 3 34 26 14 53.8 0.5 .
1 64 SER 4 31 26 12 46.2 -0.0 .
1 65 TYR 6 40 25 16 64.0 1.1 >sigma
1 66 ILE 6 55 45 29 64.4 1.2 >sigma
1 67 VAL 5 77 49 30 61.2 0.9 .
1 68 TRP 10 49 50 27 54.0 0.5 .
1 69 LYS 7 34 23 14 60.9 0.9 .
1 70 GLU 5 34 23 14 60.9 0.9 .
1 71 LEU 7 55 45 24 53.3 0.4 .
1 72 GLY 3 20 13 9 69.2 1.5 >sigma
1 73 GLY 3 20 14 6 42.9 -0.2 .
1 74 PHE 7 38 41 19 46.3 -0.0 .
1 75 THR 4 29 18 11 61.1 0.9 .
1 76 GLU 5 15 11 7 63.6 1.1 >sigma
1 77 ASP 4 29 21 16 76.2 1.9 >sigma
1 78 ALA 3 46 36 31 86.1 2.5 >sigma
1 79 MET 6 39 26 21 80.8 2.2 >sigma
1 80 VAL 5 22 24 11 45.8 -0.0 .
1 81 PRO 5 33 44 20 45.5 -0.1 .
1 82 LEU 7 67 61 33 54.1 0.5 .
1 83 GLY 3 22 15 9 60.0 0.9 .
1 84 LEU 7 16 30 6 20.0 -1.7 >sigma
1 85 TYR 6 40 52 18 34.6 -0.7 .
1 86 THR 4 22 27 9 33.3 -0.8 .
1 87 GLY 3 19 12 7 58.3 0.8 .
1 88 GLN 7 26 27 13 48.1 0.1 .
1 89 LEU 7 69 66 28 42.4 -0.2 .
1 90 ALA 3 33 21 12 57.1 0.7 .
1 91 LEU 7 29 19 12 63.2 1.1 >sigma
1 92 ASN 6 26 19 9 47.4 0.1 .
1 93 TRP 10 43 67 18 26.9 -1.2 >sigma
1 94 ALA 3 20 21 7 33.3 -0.8 .
1 95 TRP 10 33 65 11 16.9 -1.9 >sigma
1 96 PRO 5 0 38 0 0.0 -3.0 >sigma
1 97 PRO 5 3 18 1 5.6 -2.6 >sigma
1 98 ILE 6 41 51 23 45.1 -0.1 .
1 99 PHE 7 28 33 14 42.4 -0.2 .
1 100 PHE 7 17 14 7 50.0 0.2 .
1 101 GLY 3 17 22 13 59.1 0.8 .
1 102 ALA 3 18 29 14 48.3 0.1 .
1 103 ARG 7 23 20 12 60.0 0.9 .
1 104 GLN 7 25 26 15 57.7 0.7 .
1 105 MET 6 24 22 12 54.5 0.5 .
1 106 GLY 3 28 19 11 57.9 0.7 .
1 107 TRP 10 38 58 18 31.0 -1.0 .
1 108 ALA 3 22 28 13 46.4 0.0 .
1 109 LEU 7 29 39 14 35.9 -0.7 .
1 110 ALA 3 18 30 11 36.7 -0.6 .
1 111 ASP 4 25 26 12 46.2 -0.0 .
1 112 LEU 7 25 25 10 40.0 -0.4 .
1 113 LEU 7 35 40 18 45.0 -0.1 .
1 114 LEU 7 42 52 20 38.5 -0.5 .
1 115 VAL 5 54 44 24 54.5 0.5 .
1 116 SER 4 28 17 10 58.8 0.8 .
1 117 GLY 3 23 25 11 44.0 -0.1 .
1 118 VAL 5 41 43 16 37.2 -0.6 .
1 119 ALA 3 32 24 14 58.3 0.8 .
1 120 THR 4 30 19 12 63.2 1.1 >sigma
1 121 ALA 3 33 34 17 50.0 0.2 .
1 122 THR 4 40 29 12 41.4 -0.3 .
1 123 THR 4 35 19 13 68.4 1.4 >sigma
1 124 LEU 7 29 33 11 33.3 -0.8 .
1 125 ALA 3 30 37 20 54.1 0.5 .
1 126 TRP 10 50 59 25 42.4 -0.3 .
1 127 HIS 6 33 34 17 50.0 0.2 .
1 128 ARG 7 24 17 10 58.8 0.8 .
1 129 VAL 5 40 34 20 58.8 0.8 .
1 130 SER 4 33 28 14 50.0 0.2 .
1 131 PRO 5 6 13 2 15.4 -2.0 >sigma
1 132 PRO 5 14 26 8 30.8 -1.0 .
1 133 ALA 3 46 40 24 60.0 0.9 .
1 134 ALA 3 30 24 15 62.5 1.0 >sigma
1 135 ARG 7 29 28 17 60.7 0.9 .
1 136 LEU 7 58 41 25 61.0 0.9 .
1 137 LEU 7 55 48 25 52.1 0.4 .
1 138 TYR 6 28 35 13 37.1 -0.6 .
1 139 PRO 5 17 19 8 42.1 -0.3 .
1 140 TYR 6 47 50 20 40.0 -0.4 .
1 141 LEU 7 30 32 10 31.3 -1.0 .
1 142 ALA 3 20 13 7 53.8 0.5 .
1 143 TRP 10 45 44 18 40.9 -0.3 .
1 144 LEU 7 57 49 25 51.0 0.3 .
1 145 ALA 3 21 19 10 52.6 0.4 .
1 146 PHE 7 40 37 25 67.6 1.4 >sigma
1 147 ALA 3 21 28 14 50.0 0.2 .
1 148 THR 4 23 26 14 53.8 0.5 .
1 149 VAL 5 33 29 17 58.6 0.8 .
1 150 LEU 7 56 44 29 65.9 1.2 >sigma
1 151 ASN 6 19 27 10 37.0 -0.6 .
1 152 TYR 6 26 28 10 35.7 -0.7 .
1 153 TYR 6 27 30 13 43.3 -0.2 .
1 154 VAL 5 61 52 31 59.6 0.8 .
1 155 TRP 10 42 36 18 50.0 0.2 .
1 156 ARG 7 22 21 11 52.4 0.4 .
1 157 ASP 4 18 15 8 53.3 0.4 .
1 158 ASN 6 15 22 7 31.8 -0.9 .
1 159 SER 4 9 10 6 60.0 0.9 .
1 160 GLY 3 2 6 1 16.7 -1.9 >sigma
1 161 ARG 7 3 8 2 25.0 -1.4 >sigma
1 162 ARG 7 3 8 2 25.0 -1.4 >sigma
1 163 GLY 3 3 6 2 33.3 -0.8 .
1 164 GLY 3 2 6 2 33.3 -0.8 .
1 165 SER 4 4 7 4 57.1 0.7 .
1 166 ARG 7 18 11 11 100.0 3.4 >sigma
1 167 LEU 7 19 13 9 69.2 1.5 >sigma
1 168 ALA 3 12 9 4 44.4 -0.1 .
1 169 GLU 5 9 3 2 66.7 1.3 >sigma
stop_
save_
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