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 |
|
|
631643 |
5z8i   |
36161 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5z8i
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 173
_NOE_completeness_stats.Total_atom_count 2668
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 933
_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 51.0
_NOE_completeness_stats.Constraint_unexpanded_count 2966
_NOE_completeness_stats.Constraint_count 5769
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2776
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 111
_NOE_completeness_stats.Constraint_intraresidue_count 485
_NOE_completeness_stats.Constraint_surplus_count 923
_NOE_completeness_stats.Constraint_observed_count 4250
_NOE_completeness_stats.Constraint_expected_count 2254
_NOE_completeness_stats.Constraint_matched_count 1149
_NOE_completeness_stats.Constraint_unmatched_count 3101
_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 961 687 450 65.5 1.0 >sigma
medium-range 848 376 181 48.1 -0.3 .
long-range 2441 1191 518 43.5 -0.7 .
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 10 8 0 1 0 5 0 0 2 0 . 0 80.0 80.0
shell 2.00 2.50 227 159 0 14 0 103 0 0 42 0 . 0 70.0 70.5
shell 2.50 3.00 421 250 0 10 0 108 0 0 124 0 . 8 59.4 63.4
shell 3.00 3.50 603 308 0 5 0 108 0 0 172 0 . 23 51.1 57.5
shell 3.50 4.00 993 424 0 15 0 99 0 0 261 0 . 49 42.7 51.0
shell 4.00 4.50 1633 471 0 7 0 65 0 0 281 0 . 118 28.8 41.7
shell 4.50 5.00 2343 519 0 6 0 93 0 0 287 0 . 133 22.2 34.3
shell 5.00 5.50 2612 387 0 9 0 52 0 0 212 0 . 114 14.8 28.6
shell 5.50 6.00 3147 310 0 6 0 64 0 0 147 0 . 93 9.9 23.7
shell 6.00 6.50 3451 211 0 4 0 47 0 0 82 0 . 78 6.1 19.7
shell 6.50 7.00 3941 173 0 0 0 39 0 0 78 0 . 56 4.4 16.6
shell 7.00 7.50 4229 134 0 6 0 25 0 0 65 0 . 38 3.2 14.2
shell 7.50 8.00 4631 74 0 4 0 19 0 0 37 0 . 14 1.6 12.1
shell 8.00 8.50 4918 42 0 2 0 8 0 0 25 0 . 7 0.9 10.5
shell 8.50 9.00 5143 20 0 0 0 10 0 0 8 0 . 2 0.4 9.1
sums . . 38302 3490 0 89 0 845 0 0 1,823 0 . 733 . .
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 -3.0 >sigma
1 2 SER 4 0 6 0 0.0 -3.0 >sigma
1 3 LYS 7 14 9 3 33.3 -1.1 >sigma
1 4 THR 4 6 9 5 55.6 0.2 .
1 5 GLN 7 21 10 4 40.0 -0.7 .
1 6 ASP 4 17 8 4 50.0 -0.2 .
1 7 LEU 7 50 7 2 28.6 -1.4 >sigma
1 8 LEU 7 28 8 1 12.5 -2.3 >sigma
1 9 LEU 7 32 8 2 25.0 -1.6 >sigma
1 10 LEU 7 25 8 5 62.5 0.6 .
1 11 ASP 4 36 11 8 72.7 1.1 >sigma
1 12 VAL 5 64 32 29 90.6 2.2 >sigma
1 13 ALA 3 70 28 20 71.4 1.1 >sigma
1 14 PRO 5 44 27 18 66.7 0.8 .
1 15 LEU 7 92 69 34 49.3 -0.2 .
1 16 SER 4 41 31 14 45.2 -0.4 .
1 17 LEU 7 66 51 23 45.1 -0.4 .
1 18 GLY 3 37 24 13 54.2 0.1 .
1 19 ILE 6 78 59 25 42.4 -0.6 .
1 20 GLU 5 33 33 10 30.3 -1.3 >sigma
1 21 THR 4 39 27 11 40.7 -0.7 .
1 22 ALA 3 29 14 4 28.6 -1.4 >sigma
1 23 GLY 3 15 9 6 66.7 0.8 .
1 24 GLY 3 29 13 5 38.5 -0.8 .
1 25 VAL 5 40 25 10 40.0 -0.7 .
1 26 MET 6 71 47 25 53.2 0.0 .
1 27 THR 4 42 24 14 58.3 0.3 .
1 28 LYS 7 67 25 12 48.0 -0.3 .
1 29 LEU 7 85 65 29 44.6 -0.5 .
1 30 ILE 6 99 66 28 42.4 -0.6 .
1 31 PRO 5 23 15 9 60.0 0.4 .
1 32 ARG 7 70 37 18 48.6 -0.2 .
1 33 ASN 6 60 20 17 85.0 1.9 >sigma
1 34 SER 4 57 21 15 71.4 1.1 >sigma
1 35 THR 4 53 16 15 93.8 2.4 >sigma
1 36 ILE 6 88 42 26 61.9 0.5 .
1 37 PRO 5 38 21 12 57.1 0.3 .
1 38 THR 4 59 31 20 64.5 0.7 .
1 39 LYS 7 65 23 16 69.6 1.0 .
1 40 LYS 7 86 35 22 62.9 0.6 .
1 41 SER 4 47 16 13 81.3 1.6 >sigma
1 42 GLU 5 58 29 13 44.8 -0.5 .
1 43 ILE 6 62 28 17 60.7 0.5 .
1 44 PHE 7 73 66 32 48.5 -0.2 .
1 45 SER 4 41 19 13 68.4 0.9 .
1 46 THR 4 54 26 12 46.2 -0.4 .
1 47 TYR 6 51 10 8 80.0 1.6 >sigma
1 48 ALA 3 29 10 7 70.0 1.0 .
1 49 ASP 4 17 12 5 41.7 -0.6 .
1 50 ASN 6 33 12 8 66.7 0.8 .
1 51 GLN 7 55 22 8 36.4 -0.9 .
1 52 PRO 5 24 16 8 50.0 -0.2 .
1 53 GLY 3 27 24 9 37.5 -0.9 .
1 54 VAL 5 77 46 17 37.0 -0.9 .
1 55 LEU 7 90 38 17 44.7 -0.5 .
1 56 ILE 6 92 51 26 51.0 -0.1 .
1 57 GLN 7 61 33 12 36.4 -0.9 .
1 58 VAL 5 59 57 16 28.1 -1.4 >sigma
1 59 PHE 7 73 57 25 43.9 -0.5 .
1 60 GLU 5 65 40 27 67.5 0.8 .
1 61 GLY 3 38 29 14 48.3 -0.3 .
1 62 GLU 5 77 35 19 54.3 0.1 .
1 63 ARG 7 55 41 14 34.1 -1.1 >sigma
1 64 ALA 3 36 23 16 69.6 1.0 .
1 65 LYS 7 52 37 11 29.7 -1.3 >sigma
1 66 THR 4 58 37 19 51.4 -0.1 .
1 67 LYS 7 42 25 8 32.0 -1.2 >sigma
1 68 ASP 4 39 21 10 47.6 -0.3 .
1 69 ASN 6 57 41 14 34.1 -1.1 >sigma
1 70 ASN 6 55 27 19 70.4 1.0 >sigma
1 71 LEU 7 51 30 19 63.3 0.6 .
1 72 LEU 7 50 46 18 39.1 -0.8 .
1 73 GLY 3 51 22 17 77.3 1.4 >sigma
1 74 LYS 7 61 39 19 48.7 -0.2 .
1 75 PHE 7 81 64 31 48.4 -0.3 .
1 76 GLU 5 40 20 11 55.0 0.1 .
1 77 LEU 7 78 52 18 34.6 -1.0 >sigma
1 78 SER 4 33 11 8 72.7 1.1 >sigma
1 79 GLY 3 19 13 6 46.2 -0.4 .
1 80 ILE 6 76 50 18 36.0 -1.0 .
1 81 PRO 5 36 21 14 66.7 0.8 .
1 82 PRO 5 16 13 7 53.8 0.1 .
1 83 ALA 3 33 17 13 76.5 1.4 >sigma
1 84 PRO 5 19 14 8 57.1 0.3 .
1 85 ARG 7 33 13 8 61.5 0.5 .
1 86 GLY 3 30 9 4 44.4 -0.5 .
1 87 VAL 5 50 21 14 66.7 0.8 .
1 88 PRO 5 41 28 12 42.9 -0.6 .
1 89 GLN 7 56 23 14 60.9 0.5 .
1 90 ILE 6 79 59 25 42.4 -0.6 .
1 91 GLU 5 62 39 19 48.7 -0.2 .
1 92 VAL 5 71 56 28 50.0 -0.2 .
1 93 THR 4 59 29 18 62.1 0.5 .
1 94 PHE 7 78 75 25 33.3 -1.1 >sigma
1 95 ASP 4 61 25 17 68.0 0.9 .
1 96 VAL 5 91 54 29 53.7 0.1 .
1 97 ASP 4 40 18 11 61.1 0.5 .
1 98 SER 4 29 15 9 60.0 0.4 .
1 99 ASN 6 30 16 11 68.8 0.9 .
1 100 GLY 3 38 13 9 69.2 0.9 .
1 101 ILE 6 87 36 22 61.1 0.5 .
1 102 LEU 7 78 60 25 41.7 -0.6 .
1 103 ASN 6 60 17 13 76.5 1.4 >sigma
1 104 VAL 5 81 56 26 46.4 -0.4 .
1 105 SER 4 46 25 13 52.0 -0.0 .
1 106 ALA 3 65 33 21 63.6 0.6 .
1 107 VAL 5 97 40 25 62.5 0.6 .
1 108 GLU 5 68 40 22 55.0 0.1 .
1 109 LYS 7 92 37 16 43.2 -0.6 .
1 110 GLY 3 42 14 8 57.1 0.3 .
1 111 THR 4 41 20 11 55.0 0.1 .
1 112 GLY 3 31 10 8 80.0 1.6 >sigma
1 113 LYS 7 60 32 11 34.4 -1.1 >sigma
1 114 SER 4 42 18 10 55.6 0.2 .
1 115 ASN 6 51 32 15 46.9 -0.3 .
1 116 LYS 7 59 20 13 65.0 0.7 .
1 117 ILE 6 57 39 22 56.4 0.2 .
1 118 THR 4 48 18 14 77.8 1.4 >sigma
1 119 ILE 6 83 55 21 38.2 -0.8 .
1 120 THR 4 53 24 17 70.8 1.0 >sigma
1 121 ASN 6 31 10 4 40.0 -0.7 .
1 122 ASP 4 35 9 5 55.6 0.2 .
1 123 LYS 7 42 7 4 57.1 0.3 .
1 124 GLY 3 21 7 4 57.1 0.3 .
1 125 ARG 7 52 20 10 50.0 -0.2 .
1 126 LEU 7 49 38 14 36.8 -0.9 .
1 127 SER 4 28 11 8 72.7 1.1 >sigma
1 128 LYS 7 65 16 11 68.8 0.9 .
1 129 GLU 5 55 19 11 57.9 0.3 .
1 130 ASP 4 59 29 17 58.6 0.3 .
1 131 ILE 6 98 53 23 43.4 -0.5 .
1 132 GLU 5 66 24 16 66.7 0.8 .
1 133 LYS 7 78 24 13 54.2 0.1 .
1 134 MET 6 101 39 22 56.4 0.2 .
1 135 VAL 5 83 44 26 59.1 0.4 .
1 136 ALA 3 65 20 15 75.0 1.3 >sigma
1 137 GLU 5 78 25 14 56.0 0.2 .
1 138 ALA 3 58 26 16 61.5 0.5 .
1 139 GLU 5 76 23 13 56.5 0.2 .
1 140 LYS 7 62 31 17 54.8 0.1 .
1 141 PHE 7 56 38 20 52.6 -0.0 .
1 142 LYS 7 72 20 16 80.0 1.6 >sigma
1 143 GLU 5 55 21 12 57.1 0.3 .
1 144 GLU 5 41 24 13 54.2 0.1 .
1 145 ASP 4 35 20 14 70.0 1.0 .
1 146 GLU 5 74 20 12 60.0 0.4 .
1 147 LYS 7 69 24 11 45.8 -0.4 .
1 148 GLU 5 44 31 13 41.9 -0.6 .
1 149 SER 4 24 19 7 36.8 -0.9 .
1 150 GLN 7 27 18 8 44.4 -0.5 .
1 151 ARG 7 21 15 4 26.7 -1.5 >sigma
1 152 ILE 6 49 32 9 28.1 -1.4 >sigma
1 153 ALA 3 28 7 7 100.0 2.7 >sigma
1 154 SER 4 33 8 7 87.5 2.0 >sigma
1 155 LYS 7 40 11 9 81.8 1.7 >sigma
1 156 ASN 6 27 21 12 57.1 0.3 .
1 157 GLN 7 42 22 11 50.0 -0.2 .
1 158 LEU 7 55 54 20 37.0 -0.9 .
1 159 GLU 5 24 16 4 25.0 -1.6 >sigma
1 160 SER 4 43 22 9 40.9 -0.7 .
1 161 ILE 6 38 15 10 66.7 0.8 .
1 162 ALA 3 30 11 8 72.7 1.1 >sigma
1 163 TYR 6 25 10 5 50.0 -0.2 .
1 164 SER 4 14 9 7 77.8 1.4 >sigma
1 165 LEU 7 31 7 5 71.4 1.1 >sigma
1 166 LYS 7 20 8 3 37.5 -0.9 .
1 167 ASN 6 16 8 1 12.5 -2.3 >sigma
1 168 THR 4 14 6 0 0.0 -3.0 >sigma
1 169 ILE 6 12 10 2 20.0 -1.9 >sigma
1 170 SER 4 19 9 4 44.4 -0.5 .
1 171 GLU 5 7 10 3 30.0 -1.3 >sigma
1 172 ALA 3 10 8 3 37.5 -0.9 .
1 173 GLY 3 4 3 2 66.7 0.8 .
stop_
save_
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