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 |
|
|
650683 |
6y4h   |
34492 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6y4h
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2590
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 916
_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 47.1
_NOE_completeness_stats.Constraint_unexpanded_count 2254
_NOE_completeness_stats.Constraint_count 2254
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2137
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 17
_NOE_completeness_stats.Constraint_intraresidue_count 518
_NOE_completeness_stats.Constraint_surplus_count 118
_NOE_completeness_stats.Constraint_observed_count 1601
_NOE_completeness_stats.Constraint_expected_count 2037
_NOE_completeness_stats.Constraint_matched_count 960
_NOE_completeness_stats.Constraint_unmatched_count 641
_NOE_completeness_stats.Constraint_exp_nonobs_count 1077
_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 607 671 366 54.5 0.8 .
medium-range 202 312 103 33.0 -1.0 .
long-range 792 1054 491 46.6 0.2 .
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 16 9 1 0 2 3 3 0 0 0 . 0 56.3 56.3
shell 2.00 2.50 238 179 4 22 75 49 20 8 1 0 . 0 75.2 74.0
shell 2.50 3.00 372 230 1 16 47 87 57 16 5 1 . 0 61.8 66.8
shell 3.00 3.50 527 233 1 5 26 82 80 34 5 0 . 0 44.2 56.5
shell 3.50 4.00 884 309 0 1 5 54 127 102 17 3 . 0 35.0 47.1
shell 4.00 4.50 1401 341 0 0 1 7 106 182 36 7 . 2 24.3 37.8
shell 4.50 5.00 1925 192 0 0 0 1 12 85 75 18 . 1 10.0 27.8
shell 5.00 5.50 2416 93 0 0 0 0 0 14 38 41 . 0 3.8 20.4
shell 5.50 6.00 2656 15 0 0 0 0 0 2 6 7 . 0 0.6 15.3
shell 6.00 6.50 3120 0 0 0 0 0 0 0 0 0 . 0 0.0 11.8
shell 6.50 7.00 3323 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5
shell 7.00 7.50 3660 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8
shell 7.50 8.00 4017 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.00 8.50 4254 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.50 9.00 4688 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
sums . . 33497 1601 7 44 156 283 405 443 183 77 . 3 . .
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 -2.4 >sigma
1 2 ALA 3 0 5 0 0.0 -2.4 >sigma
1 3 GLY 3 1 6 1 16.7 -1.5 >sigma
1 4 SER 4 2 5 2 40.0 -0.3 .
1 5 ASP 4 6 5 3 60.0 0.7 .
1 6 ALA 3 9 9 4 44.4 -0.1 .
1 7 GLY 3 8 6 3 50.0 0.2 .
1 8 GLN 7 22 15 11 73.3 1.4 >sigma
1 9 VAL 5 31 18 14 77.8 1.6 >sigma
1 10 TYR 6 37 27 21 77.8 1.6 >sigma
1 11 ARG 7 25 41 14 34.1 -0.6 .
1 12 GLY 3 19 27 12 44.4 -0.1 .
1 13 PHE 7 45 54 30 55.6 0.5 .
1 14 ILE 6 56 60 39 65.0 1.0 .
1 15 ALA 3 28 31 20 64.5 0.9 .
1 16 VAL 5 37 33 22 66.7 1.0 >sigma
1 17 MET 6 31 35 22 62.9 0.9 .
1 18 LYS 7 25 30 15 50.0 0.2 .
1 19 GLU 5 9 11 7 63.6 0.9 .
1 20 ASN 6 6 19 5 26.3 -1.0 >sigma
1 21 PHE 7 35 45 22 48.9 0.1 .
1 22 GLY 3 19 23 11 47.8 0.1 .
1 23 PHE 7 33 38 24 63.2 0.9 .
1 24 ILE 6 42 53 27 50.9 0.2 .
1 25 GLU 5 16 25 12 48.0 0.1 .
1 26 THR 4 20 24 12 50.0 0.2 .
1 27 LEU 7 30 40 16 40.0 -0.3 .
1 28 SER 4 13 9 8 88.9 2.2 >sigma
1 29 HIS 6 12 12 7 58.3 0.6 .
1 30 ASP 4 8 12 6 50.0 0.2 .
1 31 GLU 5 13 15 9 60.0 0.7 .
1 32 GLU 5 9 11 7 63.6 0.9 .
1 33 VAL 5 29 34 18 52.9 0.3 .
1 34 PHE 7 33 33 16 48.5 0.1 .
1 35 PHE 7 21 55 10 18.2 -1.4 >sigma
1 36 HIS 6 24 32 12 37.5 -0.5 .
1 37 PHE 7 36 60 24 40.0 -0.3 .
1 38 SER 4 10 15 8 53.3 0.4 .
1 39 ASN 6 10 17 6 35.3 -0.6 .
1 40 TYR 6 43 50 29 58.0 0.6 .
1 41 MET 6 20 14 11 78.6 1.7 >sigma
1 42 GLY 3 8 7 3 42.9 -0.2 .
1 43 ASN 6 2 18 1 5.6 -2.1 >sigma
1 44 PRO 5 29 32 19 59.4 0.7 .
1 45 ASN 6 14 14 8 57.1 0.6 .
1 46 TRP 10 15 20 9 45.0 -0.1 .
1 47 LEU 7 64 51 38 74.5 1.5 >sigma
1 48 GLU 5 17 17 8 47.1 0.0 .
1 49 LEU 7 19 35 13 37.1 -0.5 .
1 50 GLY 3 10 24 7 29.2 -0.9 .
1 51 GLN 7 21 32 10 31.3 -0.8 .
1 52 GLU 5 34 25 15 60.0 0.7 .
1 53 VAL 5 53 50 36 72.0 1.3 >sigma
1 54 GLU 5 35 37 28 75.7 1.5 >sigma
1 55 TYR 6 41 51 27 52.9 0.3 .
1 56 THR 4 26 22 14 63.6 0.9 .
1 57 LEU 7 26 32 20 62.5 0.8 .
1 58 ALA 3 23 23 16 69.6 1.2 >sigma
1 59 ARG 7 12 18 10 55.6 0.5 .
1 60 ASN 6 5 7 3 42.9 -0.2 .
1 61 GLY 3 1 6 1 16.7 -1.5 >sigma
1 62 ASN 6 4 8 2 25.0 -1.1 >sigma
1 63 THR 4 5 10 4 40.0 -0.3 .
1 64 SER 4 8 9 5 55.6 0.5 .
1 65 VAL 5 12 10 7 70.0 1.2 >sigma
1 66 SER 4 5 9 5 55.6 0.5 .
1 67 GLY 3 6 8 4 50.0 0.2 .
1 68 ASN 6 3 7 3 42.9 -0.2 .
1 69 CYS 4 10 9 4 44.4 -0.1 .
1 70 LEU 7 18 28 13 46.4 0.0 .
1 71 PRO 5 16 26 10 38.5 -0.4 .
1 72 ALA 3 29 29 20 69.0 1.2 >sigma
1 73 GLU 5 21 22 16 72.7 1.4 >sigma
1 74 ASN 6 16 11 8 72.7 1.4 >sigma
1 75 VAL 5 44 45 28 62.2 0.8 .
1 76 ARG 7 22 22 15 68.2 1.1 >sigma
1 77 MET 6 30 29 19 65.5 1.0 .
1 78 LEU 7 37 40 19 47.5 0.1 .
1 79 PRO 5 4 10 2 20.0 -1.4 >sigma
1 80 LYS 7 11 10 6 60.0 0.7 .
1 81 ASN 6 10 9 7 77.8 1.6 >sigma
1 82 SER 4 11 19 7 36.8 -0.5 .
1 83 ILE 6 37 43 23 53.5 0.4 .
1 84 PRO 5 10 14 7 50.0 0.2 .
1 85 GLN 7 4 9 2 22.2 -1.2 >sigma
1 86 PRO 5 3 40 3 7.5 -2.0 >sigma
1 87 ALA 3 15 13 10 76.9 1.6 >sigma
1 88 VAL 5 14 37 8 21.6 -1.3 >sigma
1 89 LEU 7 5 7 3 42.9 -0.2 .
1 90 GLU 5 6 12 5 41.7 -0.2 .
1 91 THR 4 7 17 4 23.5 -1.2 >sigma
1 92 THR 4 6 27 3 11.1 -1.8 >sigma
1 93 HIS 6 14 31 9 29.0 -0.9 .
1 94 ASN 6 14 16 7 43.8 -0.1 .
1 95 GLY 3 10 19 7 36.8 -0.5 .
1 96 VAL 5 24 32 19 59.4 0.7 .
1 97 VAL 5 55 52 38 73.1 1.4 >sigma
1 98 ALA 3 22 28 16 57.1 0.6 .
1 99 ARG 7 4 18 4 22.2 -1.2 >sigma
1 100 PRO 5 0 20 0 0.0 -2.4 >sigma
1 101 LEU 7 9 27 3 11.1 -1.8 >sigma
1 102 ARG 7 4 9 2 22.2 -1.2 >sigma
1 103 CYS 4 2 9 2 22.2 -1.2 >sigma
1 104 ILE 6 2 25 1 4.0 -2.2 >sigma
1 105 ASN 6 5 13 2 15.4 -1.6 >sigma
1 106 PRO 5 6 12 2 16.7 -1.5 >sigma
1 107 ASP 4 9 10 3 30.0 -0.8 .
1 108 GLN 7 8 14 4 28.6 -0.9 .
1 109 GLN 7 1 9 1 11.1 -1.8 >sigma
1 110 GLU 5 9 17 6 35.3 -0.6 .
1 111 TYR 6 17 18 9 50.0 0.2 .
1 112 ALA 3 18 13 8 61.5 0.8 .
1 113 GLY 3 8 17 5 29.4 -0.9 .
1 114 LEU 7 35 43 21 48.8 0.1 .
1 115 ILE 6 68 62 38 61.3 0.8 .
1 116 GLU 5 21 31 11 35.5 -0.6 .
1 117 ILE 6 44 58 23 39.7 -0.3 .
1 118 LEU 7 23 33 13 39.4 -0.4 .
1 119 ASP 4 16 22 7 31.8 -0.7 .
1 120 GLU 5 18 16 11 68.8 1.2 >sigma
1 121 LEU 7 15 18 9 50.0 0.2 .
1 122 ARG 7 14 20 9 45.0 -0.1 .
1 123 THR 4 0 13 0 0.0 -2.4 >sigma
1 124 THR 4 4 14 3 21.4 -1.3 >sigma
1 125 VAL 5 8 21 5 23.8 -1.2 >sigma
1 126 ILE 6 31 28 15 53.6 0.4 .
1 127 SER 4 16 18 12 66.7 1.0 >sigma
1 128 GLN 7 21 28 11 39.3 -0.4 .
1 129 HIS 6 36 37 20 54.1 0.4 .
1 130 GLU 5 25 29 16 55.2 0.5 .
1 131 PHE 7 31 42 19 45.2 -0.1 .
1 132 GLY 3 10 13 6 46.2 -0.0 .
1 133 ILE 6 40 59 23 39.0 -0.4 .
1 134 THR 4 20 29 14 48.3 0.1 .
1 135 SER 4 17 30 12 40.0 -0.3 .
1 136 LEU 7 30 41 13 31.7 -0.8 .
1 137 VAL 5 20 18 12 66.7 1.0 >sigma
1 138 ASN 6 14 29 8 27.6 -1.0 .
1 139 LYS 7 24 41 12 29.3 -0.9 .
1 140 ARG 7 11 13 7 53.8 0.4 .
1 141 ASP 4 18 19 8 42.1 -0.2 .
1 142 LEU 7 10 6 5 83.3 1.9 >sigma
1 143 LEU 7 38 35 20 57.1 0.6 .
1 144 GLN 7 16 15 10 66.7 1.0 >sigma
1 145 LYS 7 22 27 14 51.9 0.3 .
1 146 GLY 3 14 15 10 66.7 1.0 >sigma
1 147 ASP 4 24 24 12 50.0 0.2 .
1 148 LEU 7 16 18 9 50.0 0.2 .
1 149 VAL 5 60 46 31 67.4 1.1 >sigma
1 150 SER 4 23 22 15 68.2 1.1 >sigma
1 151 PHE 7 35 64 23 35.9 -0.5 .
1 152 ARG 7 10 45 3 6.7 -2.0 >sigma
1 153 ILE 6 30 43 13 30.2 -0.8 .
1 154 ASP 4 18 23 10 43.5 -0.1 .
1 155 GLU 5 13 21 9 42.9 -0.2 .
1 156 SER 4 11 20 4 20.0 -1.4 >sigma
1 157 GLY 3 10 14 6 42.9 -0.2 .
1 158 ARG 7 10 29 6 20.7 -1.3 >sigma
1 159 ALA 3 33 32 22 68.8 1.2 >sigma
1 160 ALA 3 17 24 11 45.8 -0.0 .
1 161 CYS 4 7 18 7 38.9 -0.4 .
1 162 VAL 5 45 46 23 50.0 0.2 .
1 163 ASN 6 27 14 9 64.3 0.9 .
1 164 ALA 3 27 28 16 57.1 0.6 .
1 165 VAL 5 30 19 12 63.2 0.9 .
1 166 ARG 7 13 13 7 53.8 0.4 .
1 167 GLN 7 10 8 6 75.0 1.5 >sigma
1 168 LYS 7 5 5 3 60.0 0.7 .
stop_
save_
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