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 |
|
|
418860 |
2e63   |
11348 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2e63
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 2546
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 907
_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 59.9
_NOE_completeness_stats.Constraint_unexpanded_count 3988
_NOE_completeness_stats.Constraint_count 3988
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3056
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 89
_NOE_completeness_stats.Constraint_intraresidue_count 720
_NOE_completeness_stats.Constraint_surplus_count 359
_NOE_completeness_stats.Constraint_observed_count 2820
_NOE_completeness_stats.Constraint_expected_count 2759
_NOE_completeness_stats.Constraint_matched_count 1654
_NOE_completeness_stats.Constraint_unmatched_count 1166
_NOE_completeness_stats.Constraint_exp_nonobs_count 1105
_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 878 711 500 70.3 1.0 >sigma
medium-range 387 378 212 56.1 -0.5 .
long-range 1555 1670 942 56.4 -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 67 50 0 14 21 13 2 0 0 0 . 0 74.6 74.6
shell 2.00 2.50 374 302 2 33 145 88 25 8 1 0 . 0 80.7 79.8
shell 2.50 3.00 465 315 0 10 84 114 80 26 1 0 . 0 67.7 73.6
shell 3.00 3.50 704 413 0 1 29 167 149 62 5 0 . 0 58.7 67.1
shell 3.50 4.00 1149 574 0 0 3 125 298 120 26 2 . 0 50.0 59.9
shell 4.00 4.50 1813 600 0 0 0 12 213 289 75 11 . 0 33.1 49.3
shell 4.50 5.00 2401 372 0 0 0 0 15 171 145 41 . 0 15.5 37.7
shell 5.00 5.50 2830 164 0 0 0 0 0 9 83 72 . 0 5.8 28.5
shell 5.50 6.00 3227 28 0 0 0 0 0 0 13 15 . 0 0.9 21.6
shell 6.00 6.50 3702 2 0 0 0 0 0 0 2 0 . 0 0.1 16.9
shell 6.50 7.00 4191 0 0 0 0 0 0 0 0 0 . 0 0.0 13.5
shell 7.00 7.50 4643 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0
shell 7.50 8.00 5144 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 8.00 8.50 5633 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8
shell 8.50 9.00 6090 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
sums . . 42433 2820 2 58 282 519 782 685 351 141 . 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 GLY 3 0 2 0 0.0 -3.1 >sigma
1 2 SER 4 0 6 0 0.0 -3.1 >sigma
1 3 SER 4 0 8 0 0.0 -3.1 >sigma
1 4 GLY 3 0 7 0 0.0 -3.1 >sigma
1 5 SER 4 3 6 2 33.3 -1.4 >sigma
1 6 SER 4 12 17 12 70.6 0.6 .
1 7 GLY 3 13 15 9 60.0 0.0 .
1 8 GLU 5 34 35 20 57.1 -0.1 .
1 9 LEU 7 32 63 19 30.2 -1.5 >sigma
1 10 HIS 6 39 40 23 57.5 -0.1 .
1 11 PRO 5 17 23 15 65.2 0.3 .
1 12 ARG 7 23 22 16 72.7 0.7 .
1 13 THR 4 29 31 21 67.7 0.4 .
1 14 GLY 3 17 25 12 48.0 -0.6 .
1 15 ARG 7 15 14 7 50.0 -0.5 .
1 16 LEU 7 37 48 24 50.0 -0.5 .
1 17 VAL 5 38 49 22 44.9 -0.8 .
1 18 SER 4 27 18 11 61.1 0.1 .
1 19 LEU 7 42 43 22 51.2 -0.4 .
1 20 SER 4 13 17 9 52.9 -0.3 .
1 21 ALA 3 3 8 1 12.5 -2.4 >sigma
1 22 CYS 4 1 9 1 11.1 -2.5 >sigma
1 23 GLY 3 13 16 5 31.3 -1.5 >sigma
1 24 ARG 7 16 24 11 45.8 -0.7 .
1 25 THR 4 43 30 24 80.0 1.1 >sigma
1 26 ALA 3 42 37 24 64.9 0.3 .
1 27 ARG 7 37 35 25 71.4 0.6 .
1 28 ARG 7 22 32 11 34.4 -1.3 >sigma
1 29 GLN 7 18 26 11 42.3 -0.9 .
1 30 GLN 7 12 29 8 27.6 -1.7 >sigma
1 31 PRO 5 17 20 9 45.0 -0.8 .
1 32 GLY 3 10 12 7 58.3 -0.1 .
1 33 GLN 7 9 17 5 29.4 -1.6 >sigma
1 34 GLU 5 19 16 9 56.3 -0.2 .
1 35 PHE 7 17 34 8 23.5 -1.9 >sigma
1 36 ASN 6 14 17 6 35.3 -1.3 >sigma
1 37 HIS 6 16 19 13 68.4 0.5 .
1 38 GLY 3 7 21 4 19.0 -2.1 >sigma
1 39 LEU 7 58 70 36 51.4 -0.4 .
1 40 VAL 5 46 62 31 50.0 -0.5 .
1 41 LEU 7 64 72 39 54.2 -0.3 .
1 42 SER 4 41 30 25 83.3 1.2 >sigma
1 43 ARG 7 33 43 23 53.5 -0.3 .
1 44 GLU 5 28 23 15 65.2 0.3 .
1 45 PRO 5 36 32 22 68.8 0.5 .
1 46 LEU 7 47 52 33 63.5 0.2 .
1 47 ARG 7 18 24 11 45.8 -0.7 .
1 48 ASP 4 25 18 13 72.2 0.7 .
1 49 GLY 3 16 8 7 87.5 1.5 >sigma
1 50 ARG 7 19 29 11 37.9 -1.1 >sigma
1 51 VAL 5 56 33 29 87.9 1.5 >sigma
1 52 PHE 7 74 66 53 80.3 1.1 >sigma
1 53 THR 4 40 36 26 72.2 0.7 .
1 54 VAL 5 50 57 27 47.4 -0.6 .
1 55 ARG 7 40 41 23 56.1 -0.2 .
1 56 ILE 6 61 58 38 65.5 0.3 .
1 57 ASP 4 22 24 17 70.8 0.6 .
1 58 ARG 7 27 21 15 71.4 0.6 .
1 59 LYS 7 43 59 30 50.8 -0.4 .
1 60 VAL 5 36 29 21 72.4 0.7 .
1 61 ASN 6 7 12 4 33.3 -1.4 >sigma
1 62 SER 4 11 12 7 58.3 -0.1 .
1 63 TRP 10 32 38 15 39.5 -1.0 >sigma
1 64 SER 4 7 9 4 44.4 -0.8 .
1 65 GLY 3 11 17 8 47.1 -0.6 .
1 66 SER 4 19 19 12 63.2 0.2 .
1 67 ILE 6 38 56 19 33.9 -1.3 >sigma
1 68 GLU 5 23 36 16 44.4 -0.8 .
1 69 ILE 6 48 69 32 46.4 -0.7 .
1 70 GLY 3 42 33 27 81.8 1.2 >sigma
1 71 VAL 5 64 61 38 62.3 0.1 .
1 72 THR 4 55 45 35 77.8 1.0 .
1 73 ALA 3 41 26 24 92.3 1.7 >sigma
1 74 LEU 7 52 27 21 77.8 1.0 .
1 75 ASP 4 29 17 15 88.2 1.5 >sigma
1 76 PRO 5 48 43 28 65.1 0.3 .
1 77 SER 4 28 17 13 76.5 0.9 .
1 78 VAL 5 26 18 14 77.8 1.0 .
1 79 LEU 7 77 54 43 79.6 1.0 >sigma
1 80 ASP 4 18 7 5 71.4 0.6 .
1 81 PHE 7 45 52 28 53.8 -0.3 .
1 82 PRO 5 30 37 20 54.1 -0.3 .
1 83 SER 4 9 10 8 80.0 1.1 >sigma
1 84 SER 4 24 18 12 66.7 0.4 .
1 85 ALA 3 41 39 27 69.2 0.5 .
1 86 THR 4 31 32 22 68.8 0.5 .
1 87 GLY 3 17 14 8 57.1 -0.1 .
1 88 LEU 7 46 57 27 47.4 -0.6 .
1 89 LYS 7 26 17 13 76.5 0.9 .
1 90 GLY 3 17 11 7 63.6 0.2 .
1 91 GLY 3 13 13 6 46.2 -0.7 .
1 92 SER 4 30 27 18 66.7 0.4 .
1 93 TRP 10 74 61 45 73.8 0.7 .
1 94 VAL 5 58 54 40 74.1 0.8 .
1 95 VAL 5 48 57 30 52.6 -0.4 .
1 96 SER 4 27 26 16 61.5 0.1 .
1 97 GLY 3 17 28 15 53.6 -0.3 .
1 98 CYS 4 17 22 12 54.5 -0.3 .
1 99 SER 4 25 23 15 65.2 0.3 .
1 100 VAL 5 69 54 39 72.2 0.7 .
1 101 LEU 7 81 55 45 81.8 1.2 >sigma
1 102 ARG 7 39 47 26 55.3 -0.2 .
1 103 ASP 4 26 20 15 75.0 0.8 .
1 104 GLY 3 22 12 8 66.7 0.4 .
1 105 ARG 7 29 25 13 52.0 -0.4 .
1 106 SER 4 30 16 14 87.5 1.5 >sigma
1 107 VAL 5 53 34 28 82.4 1.2 >sigma
1 108 LEU 7 69 43 35 81.4 1.1 >sigma
1 109 GLU 5 22 19 15 78.9 1.0 >sigma
1 110 GLU 5 19 11 10 90.9 1.6 >sigma
1 111 TYR 6 63 56 39 69.6 0.5 .
1 112 GLY 3 17 9 6 66.7 0.4 .
1 113 GLN 7 39 54 25 46.3 -0.7 .
1 114 ASP 4 24 21 15 71.4 0.6 .
1 115 LEU 7 51 73 33 45.2 -0.7 .
1 116 ASP 4 24 22 14 63.6 0.2 .
1 117 GLN 7 15 16 8 50.0 -0.5 .
1 118 LEU 7 40 57 26 45.6 -0.7 .
1 119 GLY 3 20 23 16 69.6 0.5 .
1 120 GLU 5 32 29 21 72.4 0.7 .
1 121 GLY 3 15 8 6 75.0 0.8 .
1 122 ASP 4 30 23 15 65.2 0.3 .
1 123 ARG 7 48 59 27 45.8 -0.7 .
1 124 VAL 5 44 61 26 42.6 -0.9 .
1 125 GLY 3 34 24 20 83.3 1.2 >sigma
1 126 VAL 5 81 61 47 77.0 0.9 .
1 127 GLU 5 44 40 32 80.0 1.1 >sigma
1 128 ARG 7 41 54 25 46.3 -0.7 .
1 129 THR 4 40 29 20 69.0 0.5 .
1 130 VAL 5 34 25 18 72.0 0.7 .
1 131 ALA 3 25 13 11 84.6 1.3 >sigma
1 132 GLY 3 21 21 11 52.4 -0.4 .
1 133 GLU 5 45 36 26 72.2 0.7 .
1 134 LEU 7 74 64 41 64.1 0.2 .
1 135 ARG 7 40 40 23 57.5 -0.1 .
1 136 LEU 7 62 64 34 53.1 -0.3 .
1 137 TRP 10 79 51 46 90.2 1.6 >sigma
1 138 VAL 5 47 41 25 61.0 0.1 .
1 139 ASN 6 33 27 17 63.0 0.2 .
1 140 GLY 3 11 12 7 58.3 -0.1 .
1 141 ARG 7 22 21 12 57.1 -0.1 .
1 142 ASP 4 29 14 13 92.9 1.7 >sigma
1 143 CYS 4 25 20 12 60.0 0.0 .
1 144 GLY 3 14 9 7 77.8 1.0 .
1 145 VAL 5 33 30 19 63.3 0.2 .
1 146 ALA 3 41 30 19 63.3 0.2 .
1 147 ALA 3 38 28 21 75.0 0.8 .
1 148 THR 4 29 20 16 80.0 1.1 >sigma
1 149 GLY 3 12 10 5 50.0 -0.5 .
1 150 LEU 7 71 67 46 68.7 0.5 .
1 151 PRO 5 36 27 25 92.6 1.7 >sigma
1 152 PRO 5 14 14 9 64.3 0.3 .
1 153 ARG 7 29 31 19 61.3 0.1 .
1 154 VAL 5 57 51 34 66.7 0.4 .
1 155 TRP 10 90 64 52 81.3 1.1 >sigma
1 156 ALA 3 52 34 28 82.4 1.2 >sigma
1 157 VAL 5 53 59 34 57.6 -0.1 .
1 158 VAL 5 37 65 28 43.1 -0.9 .
1 159 ASP 4 30 35 26 74.3 0.8 .
1 160 LEU 7 57 56 29 51.8 -0.4 .
1 161 TYR 6 37 38 12 31.6 -1.4 >sigma
1 162 GLY 3 8 23 3 13.0 -2.4 >sigma
1 163 LYS 7 23 41 12 29.3 -1.6 >sigma
1 164 CYS 4 34 28 17 60.7 0.1 .
1 165 THR 4 44 33 22 66.7 0.4 .
1 166 GLN 7 45 53 34 64.2 0.2 .
1 167 ILE 6 57 71 34 47.9 -0.6 .
1 168 THR 4 38 23 19 82.6 1.2 >sigma
1 169 VAL 5 53 42 29 69.0 0.5 .
1 170 LEU 7 42 40 24 60.0 0.0 .
stop_
save_
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