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 |
|
|
595925 |
2n6d   |
25760 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n6d
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 19
_NOE_completeness_stats.Residue_count 172
_NOE_completeness_stats.Total_atom_count 2736
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 966
_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 43.1
_NOE_completeness_stats.Constraint_unexpanded_count 1926
_NOE_completeness_stats.Constraint_count 1926
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2101
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 509
_NOE_completeness_stats.Constraint_surplus_count 31
_NOE_completeness_stats.Constraint_observed_count 1386
_NOE_completeness_stats.Constraint_expected_count 2078
_NOE_completeness_stats.Constraint_matched_count 896
_NOE_completeness_stats.Constraint_unmatched_count 490
_NOE_completeness_stats.Constraint_exp_nonobs_count 1182
_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 618 709 400 56.4 1.0 >sigma
medium-range 257 406 157 38.7 -0.4 .
long-range 511 963 339 35.2 -0.6 .
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 3 3 0 0 1 1 1 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 189 157 0 23 81 30 17 5 1 0 . 0 83.1 83.3
shell 2.50 3.00 362 218 0 5 59 80 49 17 7 1 . 0 60.2 68.2
shell 3.00 3.50 595 251 0 1 21 90 75 40 17 7 . 0 42.2 54.7
shell 3.50 4.00 929 267 0 2 4 65 89 66 32 9 . 0 28.7 43.1
shell 4.00 4.50 1463 287 0 0 0 6 76 123 58 24 . 0 19.6 33.4
shell 4.50 5.00 2079 151 0 0 0 1 7 62 53 28 . 0 7.3 23.7
shell 5.00 5.50 2690 47 0 0 0 0 1 8 22 16 . 0 1.7 16.6
shell 5.50 6.00 2975 5 0 0 0 0 0 0 2 3 . 0 0.2 12.3
shell 6.00 6.50 3429 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
shell 6.50 7.00 3687 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.00 7.50 3963 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 7.50 8.00 4352 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.00 8.50 4806 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 5384 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 36906 1386 0 31 166 273 315 321 192 88 . 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 MET 6 0 4 0 0.0 -2.8 >sigma
1 2 LYS 7 22 35 14 40.0 -0.3 .
1 3 VAL 5 23 25 12 48.0 0.2 .
1 4 PRO 5 1 27 1 3.7 -2.6 >sigma
1 5 MET 6 14 23 7 30.4 -0.9 .
1 6 LEU 7 30 52 20 38.5 -0.4 .
1 7 VAL 5 20 26 13 50.0 0.3 .
1 8 LEU 7 18 40 10 25.0 -1.2 >sigma
1 9 ASP 4 17 24 10 41.7 -0.2 .
1 10 PRO 5 14 35 10 28.6 -1.0 >sigma
1 11 ALA 3 19 17 10 58.8 0.9 .
1 12 LEU 7 11 36 8 22.2 -1.4 >sigma
1 13 PRO 5 14 17 9 52.9 0.5 .
1 14 ALA 3 8 7 5 71.4 1.6 >sigma
1 15 ASN 6 11 8 5 62.5 1.1 >sigma
1 16 ILE 6 27 43 17 39.5 -0.3 .
1 17 THR 4 15 15 10 66.7 1.3 >sigma
1 18 LEU 7 25 33 15 45.5 0.0 .
1 19 LYS 7 10 12 6 50.0 0.3 .
1 20 ASP 4 21 22 11 50.0 0.3 .
1 21 LEU 7 24 56 16 28.6 -1.0 >sigma
1 22 PRO 5 9 32 8 25.0 -1.2 >sigma
1 23 SER 4 8 13 6 46.2 0.1 .
1 24 LEU 7 10 20 7 35.0 -0.6 .
1 25 TYR 6 24 35 17 48.6 0.2 .
1 26 PRO 5 7 12 5 41.7 -0.2 .
1 27 SER 4 7 16 4 25.0 -1.2 >sigma
1 28 PHE 7 37 65 28 43.1 -0.1 .
1 29 HIS 6 10 19 6 31.6 -0.8 .
1 30 SER 4 8 12 3 25.0 -1.2 >sigma
1 31 ALA 3 26 26 16 61.5 1.0 >sigma
1 32 SER 4 15 8 6 75.0 1.8 >sigma
1 33 ASP 4 26 25 21 84.0 2.4 >sigma
1 34 ILE 6 29 54 20 37.0 -0.5 .
1 35 PHE 7 29 36 22 61.1 1.0 .
1 36 ASN 6 15 16 9 56.3 0.7 .
1 37 VAL 5 21 26 13 50.0 0.3 .
1 38 ALA 3 16 12 9 75.0 1.8 >sigma
1 39 LYS 7 24 47 17 36.2 -0.5 .
1 40 PRO 5 12 20 8 40.0 -0.3 .
1 41 LYS 7 7 12 4 33.3 -0.7 .
1 42 ASN 6 22 21 12 57.1 0.7 .
1 43 PRO 5 13 11 7 63.6 1.1 >sigma
1 44 SER 4 8 12 7 58.3 0.8 .
1 45 THR 4 15 19 9 47.4 0.1 .
1 46 ASN 6 16 19 11 57.9 0.8 .
1 47 VAL 5 24 44 16 36.4 -0.5 .
1 48 SER 4 14 22 11 50.0 0.3 .
1 49 VAL 5 28 32 15 46.9 0.1 .
1 50 VAL 5 36 47 21 44.7 -0.0 .
1 51 VAL 5 33 37 21 56.8 0.7 .
1 52 PHE 7 43 61 32 52.5 0.5 .
1 53 ASP 4 9 9 6 66.7 1.3 >sigma
1 54 SER 4 9 16 5 31.3 -0.9 .
1 55 THR 4 13 22 9 40.9 -0.3 .
1 56 LYS 7 8 9 6 66.7 1.3 >sigma
1 57 ASP 4 13 25 11 44.0 -0.1 .
1 58 VAL 5 28 47 21 44.7 -0.0 .
1 59 GLU 5 18 19 12 63.2 1.1 >sigma
1 60 ASP 4 12 15 7 46.7 0.1 .
1 61 ALA 3 16 23 11 47.8 0.2 .
1 62 HIS 6 18 28 13 46.4 0.1 .
1 63 SER 4 13 16 9 56.3 0.7 .
1 64 GLY 3 7 15 4 26.7 -1.1 >sigma
1 65 LEU 7 14 29 8 27.6 -1.1 >sigma
1 66 LEU 7 13 10 6 60.0 0.9 .
1 67 LYS 7 3 11 2 18.2 -1.7 >sigma
1 68 GLY 3 0 8 0 0.0 -2.8 >sigma
1 69 ASN 6 2 8 1 12.5 -2.0 >sigma
1 70 SER 4 8 12 3 25.0 -1.2 >sigma
1 71 ARG 7 5 5 3 60.0 0.9 .
1 72 GLN 7 21 29 14 48.3 0.2 .
1 73 THR 4 22 22 15 68.2 1.4 >sigma
1 74 VAL 5 16 24 10 41.7 -0.2 .
1 75 TRP 10 22 30 16 53.3 0.5 .
1 76 ARG 7 11 17 7 41.2 -0.2 .
1 77 GLY 3 18 12 9 75.0 1.8 >sigma
1 78 TYR 6 30 38 19 50.0 0.3 .
1 79 LEU 7 28 48 19 39.6 -0.3 .
1 80 THR 4 29 25 16 64.0 1.2 >sigma
1 81 THR 4 13 22 10 45.5 0.0 .
1 82 ASP 4 15 14 9 64.3 1.2 >sigma
1 83 LYS 7 16 18 9 50.0 0.3 .
1 84 GLU 5 16 14 8 57.1 0.7 .
1 85 VAL 5 16 25 9 36.0 -0.6 .
1 86 PRO 5 4 8 3 37.5 -0.5 .
1 87 GLY 3 5 5 3 60.0 0.9 .
1 88 LEU 7 22 35 13 37.1 -0.5 .
1 89 VAL 5 18 17 10 58.8 0.9 .
1 90 LEU 7 20 19 14 73.7 1.8 >sigma
1 91 MET 6 24 50 14 28.0 -1.1 >sigma
1 92 GLN 7 12 19 4 21.1 -1.5 >sigma
1 93 ASP 4 16 17 8 47.1 0.1 .
1 94 LEU 7 21 45 13 28.9 -1.0 .
1 95 ALA 3 20 26 13 50.0 0.3 .
1 96 PHE 7 35 48 25 52.1 0.4 .
1 97 LEU 7 27 48 18 37.5 -0.5 .
1 98 SER 4 18 17 12 70.6 1.6 >sigma
1 99 GLY 3 10 9 6 66.7 1.3 >sigma
1 100 PHE 7 31 46 23 50.0 0.3 .
1 101 PRO 5 14 36 13 36.1 -0.6 .
1 102 PRO 5 7 11 5 45.5 0.0 .
1 103 THR 4 7 12 4 33.3 -0.7 .
1 104 PHE 7 25 49 16 32.7 -0.8 .
1 105 LYS 7 11 6 5 83.3 2.4 >sigma
1 106 GLU 5 14 17 6 35.3 -0.6 .
1 107 THR 4 16 24 10 41.7 -0.2 .
1 108 ASN 6 15 16 7 43.8 -0.1 .
1 109 GLN 7 15 26 11 42.3 -0.2 .
1 110 LEU 7 29 50 17 34.0 -0.7 .
1 111 LYS 7 17 28 11 39.3 -0.4 .
1 112 THR 4 11 12 4 33.3 -0.7 .
1 113 LYS 7 14 28 12 42.9 -0.1 .
1 114 LEU 7 8 31 5 16.1 -1.8 >sigma
1 115 PRO 5 18 46 13 28.3 -1.0 >sigma
1 116 GLU 5 6 13 5 38.5 -0.4 .
1 117 ASN 6 9 20 6 30.0 -0.9 .
1 118 LEU 7 15 46 10 21.7 -1.4 >sigma
1 119 SER 4 12 16 8 50.0 0.3 .
1 120 SER 4 7 11 3 27.3 -1.1 >sigma
1 121 LYS 7 12 11 7 63.6 1.1 >sigma
1 122 VAL 5 26 35 19 54.3 0.6 .
1 123 LYS 7 15 15 11 73.3 1.7 >sigma
1 124 LEU 7 24 51 17 33.3 -0.7 .
1 125 LEU 7 20 32 12 37.5 -0.5 .
1 126 GLN 7 16 29 11 37.9 -0.4 .
1 127 LEU 7 29 36 18 50.0 0.3 .
1 128 TYR 6 19 22 13 59.1 0.9 .
1 129 SER 4 4 5 2 40.0 -0.3 .
1 130 GLU 5 8 8 6 75.0 1.8 >sigma
1 131 ALA 3 14 18 11 61.1 1.0 .
1 132 SER 4 8 8 4 50.0 0.3 .
1 133 VAL 5 20 26 13 50.0 0.3 .
1 134 ALA 3 19 30 12 40.0 -0.3 .
1 135 LEU 7 22 36 13 36.1 -0.6 .
1 136 LEU 7 16 47 12 25.5 -1.2 >sigma
1 137 LYS 7 10 27 8 29.6 -1.0 .
1 138 LEU 7 35 41 24 58.5 0.8 .
1 139 ASN 6 11 12 9 75.0 1.8 >sigma
1 140 ASN 6 16 18 7 38.9 -0.4 .
1 141 PRO 5 9 15 7 46.7 0.1 .
1 142 LYS 7 9 16 4 25.0 -1.2 >sigma
1 143 ASP 4 7 11 4 36.4 -0.5 .
1 144 PHE 7 21 29 15 51.7 0.4 .
1 145 GLN 7 12 14 9 64.3 1.2 >sigma
1 146 GLU 5 11 15 6 40.0 -0.3 .
1 147 LEU 7 13 24 8 33.3 -0.7 .
1 148 ASN 6 10 24 5 20.8 -1.5 >sigma
1 149 LYS 7 2 8 2 25.0 -1.2 >sigma
1 150 GLN 7 5 10 5 50.0 0.3 .
1 151 THR 4 5 8 4 50.0 0.3 .
1 152 LYS 7 3 8 2 25.0 -1.2 >sigma
1 153 LYS 7 3 8 1 12.5 -2.0 >sigma
1 154 ASN 6 4 8 2 25.0 -1.2 >sigma
1 155 MET 6 15 39 12 30.8 -0.9 .
1 156 THR 4 26 28 18 64.3 1.2 >sigma
1 157 ILE 6 31 56 27 48.2 0.2 .
1 158 ASP 4 9 9 6 66.7 1.3 >sigma
1 159 GLY 3 9 11 6 54.5 0.6 .
1 160 LYS 7 11 22 7 31.8 -0.8 .
1 161 GLU 5 15 19 11 57.9 0.8 .
1 162 LEU 7 23 50 17 34.0 -0.7 .
1 163 THR 4 13 12 10 83.3 2.4 >sigma
1 164 ILE 6 33 39 21 53.8 0.5 .
1 165 SER 4 21 19 13 68.4 1.4 >sigma
1 166 PRO 5 8 15 5 33.3 -0.7 .
1 167 ALA 3 11 25 10 40.0 -0.3 .
1 168 TYR 6 31 46 20 43.5 -0.1 .
1 169 LEU 7 40 36 20 55.6 0.6 .
1 170 LEU 7 24 35 15 42.9 -0.1 .
1 171 TRP 10 15 19 9 47.4 0.1 .
1 172 ASP 4 8 11 5 45.5 0.0 .
stop_
save_
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