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 |
|
|
443712 |
2kf2   |
16881 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kf2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2638
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 914
_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 41.9
_NOE_completeness_stats.Constraint_unexpanded_count 1819
_NOE_completeness_stats.Constraint_count 1819
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2021
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 154
_NOE_completeness_stats.Constraint_intraresidue_count 216
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 1446
_NOE_completeness_stats.Constraint_expected_count 2019
_NOE_completeness_stats.Constraint_matched_count 845
_NOE_completeness_stats.Constraint_unmatched_count 601
_NOE_completeness_stats.Constraint_exp_nonobs_count 1174
_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 454 629 262 41.7 -0.3 .
medium-range 351 409 188 46.0 1.0 .
long-range 641 981 395 40.3 -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 18 11 0 0 0 0 0 0 3 0 . 8 61.1 61.1
shell 2.00 2.50 189 139 0 61 0 22 0 0 28 0 . 28 73.5 72.5
shell 2.50 3.00 297 173 0 3 0 44 0 3 69 0 . 54 58.2 64.1
shell 3.00 3.50 594 262 0 0 0 11 0 4 136 0 . 111 44.1 53.3
shell 3.50 4.00 921 260 0 0 0 2 0 3 148 0 . 107 28.2 41.9
shell 4.00 4.50 1435 310 0 0 0 0 0 0 174 0 . 136 21.6 33.4
shell 4.50 5.00 1984 205 0 0 0 0 0 0 94 4 . 107 10.3 25.0
shell 5.00 5.50 2445 66 0 0 0 0 0 0 9 2 . 55 2.7 18.1
shell 5.50 6.00 2778 15 0 0 0 0 0 0 1 0 . 14 0.5 13.5
shell 6.00 6.50 3140 5 0 0 0 0 0 0 0 0 . 5 0.2 10.5
shell 6.50 7.00 3306 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 7.00 7.50 3691 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 7.50 8.00 4227 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.00 8.50 4447 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.50 9.00 4695 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
sums . . 34167 1446 0 64 0 79 0 10 662 6 . 625 . .
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 -2.2 >sigma
1 2 ALA 3 9 11 5 45.5 0.3 .
1 3 GLY 3 6 13 3 23.1 -0.9 .
1 4 HIS 6 10 7 4 57.1 1.0 .
1 5 THR 4 24 30 14 46.7 0.4 .
1 6 ASP 4 12 8 7 87.5 2.6 >sigma
1 7 ASN 6 12 22 7 31.8 -0.4 .
1 8 GLU 5 16 21 10 47.6 0.4 .
1 9 ILE 6 43 41 25 61.0 1.2 >sigma
1 10 THR 4 15 24 9 37.5 -0.1 .
1 11 ILE 6 46 62 30 48.4 0.5 .
1 12 ALA 3 13 15 10 66.7 1.5 >sigma
1 13 ALA 3 16 23 9 39.1 -0.0 .
1 14 PRO 5 11 22 6 27.3 -0.7 .
1 15 MET 6 18 35 12 34.3 -0.3 .
1 16 GLU 5 10 15 6 40.0 0.0 .
1 17 LEU 7 23 38 11 28.9 -0.6 .
1 18 VAL 5 33 46 24 52.2 0.7 .
1 19 TRP 10 29 50 17 34.0 -0.3 .
1 20 THR 4 18 22 10 45.5 0.3 .
1 21 MET 6 30 36 20 55.6 0.9 .
1 22 THR 4 19 27 11 40.7 0.1 .
1 23 ASN 6 12 21 8 38.1 -0.1 .
1 24 ASP 4 11 19 7 36.8 -0.1 .
1 25 ILE 6 48 47 30 63.8 1.3 >sigma
1 26 GLU 5 20 17 10 58.8 1.1 >sigma
1 27 LYS 7 10 25 6 24.0 -0.8 .
1 28 TRP 10 27 59 19 32.2 -0.4 .
1 29 PRO 5 11 25 8 32.0 -0.4 .
1 30 GLY 3 6 12 3 25.0 -0.8 .
1 31 LEU 7 25 45 15 33.3 -0.3 .
1 32 PHE 7 24 39 11 28.2 -0.6 .
1 33 SER 4 9 6 1 16.7 -1.2 >sigma
1 34 GLU 5 13 16 6 37.5 -0.1 .
1 35 TYR 6 28 40 16 40.0 0.0 .
1 36 ALA 3 8 17 6 35.3 -0.2 .
1 37 SER 4 13 18 10 55.6 0.9 .
1 38 VAL 5 47 47 27 57.4 1.0 .
1 39 GLU 5 13 16 7 43.8 0.2 .
1 40 VAL 5 32 26 14 53.8 0.8 .
1 41 LEU 7 25 29 10 34.5 -0.3 .
1 42 GLY 3 15 13 8 61.5 1.2 >sigma
1 43 ARG 7 18 22 9 40.9 0.1 .
1 44 ASP 4 12 17 8 47.1 0.4 .
1 45 ASP 4 7 7 5 71.4 1.7 >sigma
1 46 ASP 4 11 9 6 66.7 1.5 >sigma
1 47 LYS 7 17 25 7 28.0 -0.6 .
1 48 VAL 5 29 43 15 34.9 -0.2 .
1 49 THR 4 32 27 13 48.1 0.5 .
1 50 PHE 7 49 65 33 50.8 0.6 .
1 51 ARG 7 17 42 12 28.6 -0.6 .
1 52 LEU 7 37 47 27 57.4 1.0 .
1 53 THR 4 18 26 17 65.4 1.4 >sigma
1 54 MET 6 15 32 10 31.3 -0.4 .
1 55 HIS 6 4 11 3 27.3 -0.7 .
1 56 PRO 5 10 21 6 28.6 -0.6 .
1 57 ASP 4 15 16 9 56.3 0.9 .
1 58 ALA 3 8 8 4 50.0 0.6 .
1 59 ASP 4 7 12 7 58.3 1.0 >sigma
1 60 GLY 3 11 12 5 41.7 0.1 .
1 61 LYS 7 11 17 6 35.3 -0.2 .
1 62 VAL 5 16 24 8 33.3 -0.3 .
1 63 TRP 10 15 23 6 26.1 -0.7 .
1 64 SER 4 18 21 10 47.6 0.4 .
1 65 TRP 10 16 39 12 30.8 -0.5 .
1 66 VAL 5 17 37 9 24.3 -0.8 .
1 67 SER 4 16 26 11 42.3 0.2 .
1 68 GLU 5 23 27 13 48.1 0.5 .
1 69 ARG 7 33 61 19 31.1 -0.5 .
1 70 VAL 5 26 35 12 34.3 -0.3 .
1 71 ALA 3 21 24 13 54.2 0.8 .
1 72 ASP 4 14 18 11 61.1 1.2 >sigma
1 73 PRO 5 13 22 10 45.5 0.3 .
1 74 VAL 5 16 17 10 58.8 1.1 >sigma
1 75 THR 4 12 16 6 37.5 -0.1 .
1 76 ARG 7 16 26 9 34.6 -0.3 .
1 77 THR 4 27 28 16 57.1 1.0 .
1 78 VAL 5 34 47 24 51.1 0.6 .
1 79 ARG 7 25 28 12 42.9 0.2 .
1 80 ALA 3 29 29 16 55.2 0.9 .
1 81 GLN 7 17 22 11 50.0 0.6 .
1 82 ARG 7 20 36 11 30.6 -0.5 .
1 83 VAL 5 16 25 9 36.0 -0.2 .
1 84 GLU 5 11 28 8 28.6 -0.6 .
1 85 THR 4 16 19 8 42.1 0.1 .
1 86 GLY 3 3 10 3 30.0 -0.5 .
1 87 PRO 5 8 15 5 33.3 -0.3 .
1 88 PHE 7 22 38 13 34.2 -0.3 .
1 89 GLN 7 12 21 7 33.3 -0.3 .
1 90 TYR 6 17 23 10 43.5 0.2 .
1 91 MET 6 18 36 13 36.1 -0.2 .
1 92 ASN 6 17 24 12 50.0 0.6 .
1 93 ILE 6 37 41 22 53.7 0.8 .
1 94 VAL 5 33 41 21 51.2 0.6 .
1 95 TRP 10 25 48 16 33.3 -0.3 .
1 96 GLU 5 28 29 18 62.1 1.2 >sigma
1 97 TYR 6 29 49 19 38.8 -0.0 .
1 98 ALA 3 19 14 9 64.3 1.4 >sigma
1 99 GLU 5 12 13 6 46.2 0.4 .
1 100 THR 4 28 22 14 63.6 1.3 >sigma
1 101 ALA 3 13 10 6 60.0 1.1 >sigma
1 102 GLU 5 12 16 7 43.8 0.2 .
1 103 GLY 3 17 15 11 73.3 1.8 >sigma
1 104 THR 4 29 36 17 47.2 0.4 .
1 105 VAL 5 30 33 17 51.5 0.7 .
1 106 MET 6 41 43 22 51.2 0.6 .
1 107 ARG 7 19 29 12 41.4 0.1 .
1 108 TRP 10 30 30 13 43.3 0.2 .
1 109 THR 4 27 23 13 56.5 0.9 .
1 110 GLN 7 30 37 20 54.1 0.8 .
1 111 ASP 4 15 19 9 47.4 0.4 .
1 112 PHE 7 14 53 8 15.1 -1.3 >sigma
1 113 ALA 3 22 26 12 46.2 0.4 .
1 114 MET 6 25 29 12 41.4 0.1 .
1 115 LYS 7 6 13 2 15.4 -1.3 >sigma
1 116 PRO 5 9 14 3 21.4 -1.0 .
1 117 ASP 4 5 5 3 60.0 1.1 >sigma
1 118 ALA 3 16 11 7 63.6 1.3 >sigma
1 119 PRO 5 12 11 6 54.5 0.8 .
1 120 VAL 5 29 31 19 61.3 1.2 >sigma
1 121 ASP 4 16 18 11 61.1 1.2 >sigma
1 122 ASP 4 10 15 6 40.0 0.0 .
1 123 ALA 3 17 16 7 43.8 0.2 .
1 124 TRP 10 19 27 12 44.4 0.3 .
1 125 MET 6 21 38 13 34.2 -0.3 .
1 126 THR 4 22 25 14 56.0 0.9 .
1 127 ASP 4 12 15 9 60.0 1.1 >sigma
1 128 ASN 6 16 17 8 47.1 0.4 .
1 129 ILE 6 36 49 23 46.9 0.4 .
1 130 ASN 6 20 19 11 57.9 1.0 >sigma
1 131 ARG 7 13 15 8 53.3 0.8 .
1 132 ASN 6 9 15 6 40.0 0.0 .
1 133 SER 4 8 25 5 20.0 -1.1 >sigma
1 134 ARG 7 10 20 7 35.0 -0.2 .
1 135 THR 4 18 16 10 62.5 1.3 >sigma
1 136 GLN 7 27 26 12 46.2 0.4 .
1 137 MET 6 33 41 17 41.5 0.1 .
1 138 ALA 3 21 21 11 52.4 0.7 .
1 139 LEU 7 25 19 10 52.6 0.7 .
1 140 ILE 6 43 54 27 50.0 0.6 .
1 141 ARG 7 34 45 22 48.9 0.5 .
1 142 ASP 4 7 17 2 11.8 -1.5 >sigma
1 143 ARG 7 14 26 9 34.6 -0.3 .
1 144 ILE 6 37 58 26 44.8 0.3 .
1 145 GLU 5 17 27 11 40.7 0.1 .
1 146 GLN 7 10 15 6 40.0 0.0 .
1 147 ALA 3 20 22 9 40.9 0.1 .
1 148 ALA 3 23 27 12 44.4 0.3 .
1 149 GLY 3 3 11 2 18.2 -1.2 >sigma
1 150 GLU 5 11 12 5 41.7 0.1 .
1 151 ARG 7 6 15 4 26.7 -0.7 .
1 152 ARG 7 0 8 0 0.0 -2.2 >sigma
1 153 THR 4 0 8 0 0.0 -2.2 >sigma
1 154 ALA 3 0 6 0 0.0 -2.2 >sigma
1 155 SER 4 0 6 0 0.0 -2.2 >sigma
1 156 VAL 5 0 8 0 0.0 -2.2 >sigma
1 157 LEU 7 0 8 0 0.0 -2.2 >sigma
1 158 ALA 3 0 7 0 0.0 -2.2 >sigma
1 159 ASP 4 0 7 0 0.0 -2.2 >sigma
1 160 LEU 7 0 8 0 0.0 -2.2 >sigma
1 161 GLU 5 0 9 0 0.0 -2.2 >sigma
1 162 HIS 6 0 9 0 0.0 -2.2 >sigma
1 163 HIS 6 0 8 0 0.0 -2.2 >sigma
1 164 HIS 6 0 8 0 0.0 -2.2 >sigma
1 165 HIS 6 0 7 0 0.0 -2.2 >sigma
1 166 HIS 6 0 7 0 0.0 -2.2 >sigma
1 167 HIS 6 0 4 0 0.0 -2.2 >sigma
stop_
save_
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