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 |
|
|
371950 |
1cx1   |
4706 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1cx1
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 22
_NOE_completeness_stats.Residue_count 153
_NOE_completeness_stats.Total_atom_count 2164
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 750
_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 37.9
_NOE_completeness_stats.Constraint_unexpanded_count 1356
_NOE_completeness_stats.Constraint_count 1356
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1736
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 87
_NOE_completeness_stats.Constraint_intraresidue_count 460
_NOE_completeness_stats.Constraint_surplus_count 5
_NOE_completeness_stats.Constraint_observed_count 804
_NOE_completeness_stats.Constraint_expected_count 1732
_NOE_completeness_stats.Constraint_matched_count 656
_NOE_completeness_stats.Constraint_unmatched_count 148
_NOE_completeness_stats.Constraint_exp_nonobs_count 1076
_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 332 565 308 54.5 1.0 >sigma
medium-range 83 194 55 28.4 -0.6 .
long-range 389 973 293 30.1 -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 11 9 0 3 0 2 2 0 1 1 . 0 81.8 81.8
shell 2.00 2.50 202 154 0 76 4 38 10 3 12 10 . 1 76.2 76.5
shell 2.50 3.00 296 154 0 28 7 47 15 4 36 15 . 2 52.0 62.3
shell 3.00 3.50 478 193 0 5 2 66 25 7 49 34 . 5 40.4 51.7
shell 3.50 4.00 745 146 0 0 0 23 16 6 65 33 . 3 19.6 37.9
shell 4.00 4.50 1299 91 0 0 0 3 5 4 43 32 . 4 7.0 24.6
shell 4.50 5.00 1761 38 0 0 0 0 0 0 22 14 . 2 2.2 16.4
shell 5.00 5.50 2139 15 0 0 0 0 0 0 7 8 . 0 0.7 11.5
shell 5.50 6.00 2374 3 0 0 0 0 0 0 0 1 . 2 0.1 8.6
shell 6.00 6.50 2691 1 0 0 0 0 0 0 0 1 . 0 0.0 6.7
shell 6.50 7.00 3019 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 7.00 7.50 3321 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 7.50 8.00 3566 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.00 8.50 3781 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.50 9.00 4194 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
sums . . 29877 804 0 112 13 179 73 24 235 149 . 19 . .
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 ALA 3 0 2 0 0.0 -2.6 >sigma
1 2 SER 4 1 8 1 12.5 -1.8 >sigma
1 3 LEU 7 4 12 4 33.3 -0.5 .
1 4 ASP 4 3 9 3 33.3 -0.5 .
1 5 SER 4 2 7 2 28.6 -0.8 .
1 6 GLU 5 5 14 4 28.6 -0.8 .
1 7 VAL 5 10 22 8 36.4 -0.3 .
1 8 GLU 5 10 14 7 50.0 0.6 .
1 9 LEU 7 10 28 7 25.0 -1.0 >sigma
1 10 LEU 7 14 34 8 23.5 -1.1 >sigma
1 11 PRO 5 3 9 2 22.2 -1.2 >sigma
1 12 HIS 6 15 29 10 34.5 -0.4 .
1 13 THR 4 8 15 6 40.0 -0.1 .
1 14 SER 4 6 13 4 30.8 -0.7 .
1 15 PHE 7 20 42 15 35.7 -0.3 .
1 16 ALA 3 10 21 9 42.9 0.1 .
1 17 GLU 5 11 12 9 75.0 2.2 >sigma
1 18 SER 4 11 11 8 72.7 2.0 >sigma
1 19 LEU 7 12 19 6 31.6 -0.6 .
1 20 GLY 3 4 15 4 26.7 -0.9 .
1 21 PRO 5 8 21 8 38.1 -0.2 .
1 22 TRP 10 33 65 22 33.8 -0.5 .
1 23 SER 4 10 17 7 41.2 0.0 .
1 24 LEU 7 6 40 6 15.0 -1.7 >sigma
1 25 TYR 6 12 18 8 44.4 0.2 .
1 26 GLY 3 5 16 5 31.3 -0.6 .
1 27 THR 4 12 34 11 32.4 -0.6 .
1 28 SER 4 10 17 10 58.8 1.1 >sigma
1 29 GLU 5 5 8 5 62.5 1.4 >sigma
1 30 PRO 5 9 35 9 25.7 -1.0 .
1 31 VAL 5 11 16 9 56.3 1.0 .
1 32 PHE 7 12 21 9 42.9 0.1 .
1 33 ALA 3 6 15 6 40.0 -0.1 .
1 34 ASP 4 4 10 4 40.0 -0.1 .
1 35 GLY 3 6 13 5 38.5 -0.2 .
1 36 ARG 7 14 25 11 44.0 0.2 .
1 37 MET 6 17 53 16 30.2 -0.7 .
1 38 CYS 4 8 15 6 40.0 -0.1 .
1 39 VAL 5 22 43 19 44.2 0.2 .
1 40 ASP 4 9 20 9 45.0 0.3 .
1 41 LEU 7 15 49 13 26.5 -0.9 .
1 42 PRO 5 6 14 5 35.7 -0.3 .
1 43 GLY 3 4 8 4 50.0 0.6 .
1 44 GLY 3 4 7 3 42.9 0.1 .
1 45 GLN 7 9 17 8 47.1 0.4 .
1 46 GLY 3 4 6 4 66.7 1.6 >sigma
1 47 ASN 6 7 19 6 31.6 -0.6 .
1 48 PRO 5 5 18 5 27.8 -0.9 .
1 49 TRP 10 7 18 6 33.3 -0.5 .
1 50 ASP 4 5 15 5 33.3 -0.5 .
1 51 ALA 3 15 30 12 40.0 -0.1 .
1 52 GLY 3 8 20 6 30.0 -0.7 .
1 53 LEU 7 23 47 17 36.2 -0.3 .
1 54 VAL 5 21 31 16 51.6 0.7 .
1 55 TYR 6 19 46 14 30.4 -0.7 .
1 56 ASN 6 8 22 6 27.3 -0.9 .
1 57 GLY 3 5 13 4 30.8 -0.7 .
1 58 VAL 5 6 33 3 9.1 -2.1 >sigma
1 59 PRO 5 2 22 2 9.1 -2.1 >sigma
1 60 VAL 5 14 32 12 37.5 -0.2 .
1 61 GLY 3 5 11 5 45.5 0.3 .
1 62 GLU 5 11 24 11 45.8 0.3 .
1 63 GLY 3 8 11 6 54.5 0.9 .
1 64 GLU 5 9 11 7 63.6 1.5 >sigma
1 65 SER 4 9 14 7 50.0 0.6 .
1 66 TYR 6 26 38 20 52.6 0.7 .
1 67 VAL 5 19 28 14 50.0 0.6 .
1 68 LEU 7 16 52 10 19.2 -1.4 >sigma
1 69 SER 4 16 16 9 56.3 1.0 .
1 70 PHE 7 36 59 25 42.4 0.1 .
1 71 THR 4 12 25 9 36.0 -0.3 .
1 72 ALA 3 18 25 17 68.0 1.7 >sigma
1 73 SER 4 15 19 11 57.9 1.1 >sigma
1 74 ALA 3 20 27 15 55.6 0.9 .
1 75 THR 4 8 15 7 46.7 0.4 .
1 76 PRO 5 9 14 8 57.1 1.0 >sigma
1 77 ASP 4 9 11 7 63.6 1.5 >sigma
1 78 MET 6 11 21 8 38.1 -0.2 .
1 79 PRO 5 10 14 8 57.1 1.0 >sigma
1 80 VAL 5 20 39 18 46.2 0.3 .
1 81 ARG 7 8 26 8 30.8 -0.7 .
1 82 VAL 5 23 33 14 42.4 0.1 .
1 83 LEU 7 18 35 16 45.7 0.3 .
1 84 VAL 5 14 50 13 26.0 -1.0 .
1 85 GLY 3 9 17 8 47.1 0.4 .
1 86 GLU 5 10 26 9 34.6 -0.4 .
1 87 GLY 3 4 16 3 18.8 -1.4 >sigma
1 88 GLY 3 6 12 6 50.0 0.6 .
1 89 GLY 3 4 7 3 42.9 0.1 .
1 90 ALA 3 6 10 6 60.0 1.2 >sigma
1 91 TYR 6 6 8 6 75.0 2.2 >sigma
1 92 ARG 7 9 11 8 72.7 2.0 >sigma
1 93 THR 4 13 24 10 41.7 0.0 .
1 94 ALA 3 10 21 9 42.9 0.1 .
1 95 PHE 7 11 53 8 15.1 -1.7 >sigma
1 96 GLU 5 4 14 4 28.6 -0.8 .
1 97 GLN 7 7 23 6 26.1 -1.0 .
1 98 GLY 3 4 15 4 26.7 -0.9 .
1 99 SER 4 8 12 8 66.7 1.6 >sigma
1 100 ALA 3 17 23 16 69.6 1.8 >sigma
1 101 PRO 5 7 13 6 46.2 0.3 .
1 102 LEU 7 24 50 23 46.0 0.3 .
1 103 THR 4 9 21 7 33.3 -0.5 .
1 104 GLY 3 7 12 7 58.3 1.1 >sigma
1 105 GLU 5 4 14 4 28.6 -0.8 .
1 106 PRO 5 6 12 5 41.7 0.0 .
1 107 ALA 3 7 9 6 66.7 1.6 >sigma
1 108 THR 4 9 17 8 47.1 0.4 .
1 109 ARG 7 8 32 7 21.9 -1.2 >sigma
1 110 GLU 5 10 17 7 41.2 0.0 .
1 111 TYR 6 18 35 13 37.1 -0.3 .
1 112 ALA 3 9 16 9 56.3 1.0 .
1 113 PHE 7 8 35 6 17.1 -1.5 >sigma
1 114 THR 4 8 11 6 54.5 0.9 .
1 115 SER 4 11 26 8 30.8 -0.7 .
1 116 ASN 6 9 14 8 57.1 1.0 >sigma
1 117 LEU 7 11 28 9 32.1 -0.6 .
1 118 THR 4 8 18 8 44.4 0.2 .
1 119 PHE 7 17 37 12 32.4 -0.6 .
1 120 PRO 5 3 15 3 20.0 -1.4 >sigma
1 121 PRO 5 6 18 5 27.8 -0.9 .
1 122 ASP 4 7 11 6 54.5 0.9 .
1 123 GLY 3 3 8 3 37.5 -0.2 .
1 124 ASP 4 4 8 4 50.0 0.6 .
1 125 ALA 3 11 16 10 62.5 1.4 >sigma
1 126 PRO 5 7 13 7 53.8 0.8 .
1 127 GLY 3 7 21 7 33.3 -0.5 .
1 128 GLN 7 8 28 7 25.0 -1.0 >sigma
1 129 VAL 5 11 46 9 19.6 -1.4 >sigma
1 130 ALA 3 15 27 13 48.1 0.5 .
1 131 PHE 7 27 54 21 38.9 -0.1 .
1 132 HIS 6 9 30 8 26.7 -0.9 .
1 133 LEU 7 18 49 14 28.6 -0.8 .
1 134 GLY 3 7 14 5 35.7 -0.3 .
1 135 LYS 7 9 21 8 38.1 -0.2 .
1 136 ALA 3 6 15 5 33.3 -0.5 .
1 137 GLY 3 7 10 6 60.0 1.2 >sigma
1 138 ALA 3 6 27 5 18.5 -1.5 >sigma
1 139 TYR 6 14 40 11 27.5 -0.9 .
1 140 GLU 5 11 20 9 45.0 0.3 .
1 141 PHE 7 32 50 27 54.0 0.8 .
1 142 CYS 4 10 14 8 57.1 1.0 >sigma
1 143 ILE 6 32 52 24 46.2 0.3 .
1 144 SER 4 12 24 10 41.7 0.0 .
1 145 GLN 7 13 29 11 37.9 -0.2 .
1 146 VAL 5 17 41 16 39.0 -0.1 .
1 147 SER 4 8 11 5 45.5 0.3 .
1 148 LEU 7 9 42 6 14.3 -1.7 >sigma
1 149 THR 4 13 32 10 31.3 -0.6 .
1 150 THR 4 18 23 16 69.6 1.8 >sigma
1 151 SER 4 7 13 7 53.8 0.8 .
1 152 ALA 3 6 8 5 62.5 1.4 >sigma
1 153 THR 4 2 2 2 100.0 3.8 >sigma
stop_
save_
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