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 |
|
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429079 |
2in2   |
5659 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2in2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 2833
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 992
_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 28.0
_NOE_completeness_stats.Constraint_unexpanded_count 1267
_NOE_completeness_stats.Constraint_count 1268
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2489
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 130
_NOE_completeness_stats.Constraint_intraresidue_count 114
_NOE_completeness_stats.Constraint_surplus_count 7
_NOE_completeness_stats.Constraint_observed_count 1017
_NOE_completeness_stats.Constraint_expected_count 2482
_NOE_completeness_stats.Constraint_matched_count 696
_NOE_completeness_stats.Constraint_unmatched_count 321
_NOE_completeness_stats.Constraint_exp_nonobs_count 1786
_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 401 632 258 40.8 1.0 .
medium-range 150 373 101 27.1 -0.3 .
long-range 466 1477 337 22.8 -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 7 0 0 1 0 1 0 0 5 . 0 70.0 70.0
shell 2.00 2.50 283 159 0 0 52 0 32 0 0 75 . 0 56.2 56.7
shell 2.50 3.00 379 152 0 0 10 0 20 0 0 122 . 0 40.1 47.3
shell 3.00 3.50 693 192 0 0 0 0 29 0 0 163 . 0 27.7 37.4
shell 3.50 4.00 1117 186 0 0 0 0 13 0 0 173 . 0 16.7 28.0
shell 4.00 4.50 1903 208 0 0 0 0 2 0 0 206 . 0 10.9 20.6
shell 4.50 5.00 2632 91 0 0 0 0 0 0 0 91 . 0 3.5 14.2
shell 5.00 5.50 3093 22 0 0 0 0 0 0 0 22 . 0 0.7 10.1
shell 5.50 6.00 3738 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 6.00 6.50 4088 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 6.50 7.00 4475 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 7.00 7.50 4992 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 7.50 8.00 5519 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.00 8.50 6047 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
shell 8.50 9.00 6619 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
sums . . 45589 1017 0 0 63 0 97 0 0 857 . 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 4 0 0.0 -1.6 >sigma
1 2 PRO 5 3 17 2 11.8 -1.0 .
1 3 ASN 6 18 32 12 37.5 0.5 .
1 4 THR 4 16 22 12 54.5 1.4 >sigma
1 5 GLU 5 13 17 8 47.1 1.0 >sigma
1 6 PHE 7 21 49 15 30.6 0.1 .
1 7 ALA 3 20 30 14 46.7 1.0 .
1 8 LEU 7 11 26 8 30.8 0.1 .
1 9 SER 4 9 13 4 30.8 0.1 .
1 10 LEU 7 15 62 13 21.0 -0.5 .
1 11 LEU 7 23 52 20 38.5 0.5 .
1 12 ARG 7 9 17 4 23.5 -0.3 .
1 13 LYS 7 4 13 2 15.4 -0.8 .
1 14 ASN 6 13 46 9 19.6 -0.5 .
1 15 ILE 6 29 55 22 40.0 0.6 .
1 16 MET 6 13 23 8 34.8 0.3 .
1 17 THR 4 16 26 12 46.2 1.0 .
1 18 ILE 6 29 58 21 36.2 0.4 .
1 19 THR 4 18 23 12 52.2 1.3 >sigma
1 20 THR 4 20 33 13 39.4 0.6 .
1 21 SER 4 5 13 3 23.1 -0.3 .
1 22 LYS 7 8 22 5 22.7 -0.4 .
1 23 GLY 3 4 12 3 25.0 -0.2 .
1 24 GLU 5 16 23 13 56.5 1.5 >sigma
1 25 PHE 7 16 48 15 31.3 0.1 .
1 26 THR 4 5 27 4 14.8 -0.8 .
1 27 GLY 3 9 21 7 33.3 0.2 .
1 28 LEU 7 14 59 12 20.3 -0.5 .
1 29 GLY 3 11 20 6 30.0 0.1 .
1 30 ILE 6 34 63 27 42.9 0.8 .
1 31 HIS 6 15 22 12 54.5 1.4 >sigma
1 32 ASP 4 12 16 8 50.0 1.2 >sigma
1 33 ARG 7 9 21 6 28.6 -0.0 .
1 34 VAL 5 23 33 17 51.5 1.3 >sigma
1 35 CYS 4 20 22 11 50.0 1.2 >sigma
1 36 VAL 5 8 54 8 14.8 -0.8 .
1 37 ILE 6 13 58 12 20.7 -0.5 .
1 38 PRO 5 2 45 2 4.4 -1.4 >sigma
1 39 THR 4 0 23 0 0.0 -1.6 >sigma
1 40 HIS 6 1 21 1 4.8 -1.4 >sigma
1 41 ALA 3 5 28 5 17.9 -0.6 .
1 42 GLN 7 5 18 4 22.2 -0.4 .
1 43 PRO 5 9 37 9 24.3 -0.3 .
1 44 GLY 3 12 8 6 75.0 2.6 >sigma
1 45 ASP 4 10 12 7 58.3 1.6 >sigma
1 46 ASP 4 25 20 16 80.0 2.9 >sigma
1 47 VAL 5 20 39 14 35.9 0.4 .
1 48 LEU 7 18 34 10 29.4 0.0 .
1 49 VAL 5 22 43 14 32.6 0.2 .
1 50 ASN 6 11 15 8 53.3 1.4 >sigma
1 51 GLY 3 9 14 7 50.0 1.2 >sigma
1 52 GLN 7 10 11 6 54.5 1.4 >sigma
1 53 LYS 7 12 18 6 33.3 0.2 .
1 54 ILE 6 19 41 10 24.4 -0.3 .
1 55 ARG 7 14 17 12 70.6 2.3 >sigma
1 56 VAL 5 22 46 14 30.4 0.1 .
1 57 LYS 7 15 23 11 47.8 1.1 >sigma
1 58 ASP 4 11 21 10 47.6 1.0 >sigma
1 59 LYS 7 14 29 9 31.0 0.1 .
1 60 TYR 6 14 21 10 47.6 1.0 >sigma
1 61 LYS 7 5 13 4 30.8 0.1 .
1 62 LEU 7 8 29 5 17.2 -0.7 .
1 63 VAL 5 7 16 4 25.0 -0.2 .
1 64 ASP 4 7 21 5 23.8 -0.3 .
1 65 PRO 5 1 9 1 11.1 -1.0 >sigma
1 66 GLU 5 6 15 3 20.0 -0.5 .
1 67 ASN 6 3 10 1 10.0 -1.1 >sigma
1 68 ILE 6 10 43 7 16.3 -0.7 .
1 69 ASN 6 4 22 2 9.1 -1.1 >sigma
1 70 LEU 7 0 33 0 0.0 -1.6 >sigma
1 71 GLU 5 3 28 2 7.1 -1.2 >sigma
1 72 LEU 7 4 47 3 6.4 -1.3 >sigma
1 73 THR 4 8 33 8 24.2 -0.3 .
1 74 VAL 5 17 44 12 27.3 -0.1 .
1 75 LEU 7 18 42 8 19.0 -0.6 .
1 76 THR 4 16 34 11 32.4 0.2 .
1 77 LEU 7 16 37 5 13.5 -0.9 .
1 78 ASP 4 12 15 8 53.3 1.4 >sigma
1 79 ARG 7 7 20 2 10.0 -1.1 >sigma
1 80 ASN 6 5 9 2 22.2 -0.4 .
1 81 GLU 5 10 11 6 54.5 1.4 >sigma
1 82 LYS 7 12 13 7 53.8 1.4 >sigma
1 83 PHE 7 13 27 9 33.3 0.2 .
1 84 ARG 7 11 17 8 47.1 1.0 >sigma
1 85 ASP 4 14 15 7 46.7 1.0 .
1 86 ILE 6 30 60 23 38.3 0.5 .
1 87 ARG 7 16 40 10 25.0 -0.2 .
1 88 GLY 3 7 13 4 30.8 0.1 .
1 89 PHE 7 24 37 18 48.6 1.1 >sigma
1 90 ILE 6 34 62 23 37.1 0.5 .
1 91 SER 4 16 23 8 34.8 0.3 .
1 92 GLU 5 12 27 7 25.9 -0.2 .
1 93 ASP 4 6 7 2 28.6 -0.0 .
1 94 LEU 7 16 52 9 17.3 -0.7 .
1 95 GLU 5 12 22 10 45.5 0.9 .
1 96 GLY 3 10 11 8 72.7 2.5 >sigma
1 97 VAL 5 7 31 5 16.1 -0.7 .
1 98 ASP 4 13 14 8 57.1 1.6 >sigma
1 99 ALA 3 22 32 18 56.3 1.5 >sigma
1 100 THR 4 28 36 20 55.6 1.5 >sigma
1 101 LEU 7 25 52 16 30.8 0.1 .
1 102 VAL 5 8 46 6 13.0 -0.9 .
1 103 VAL 5 0 38 0 0.0 -1.6 >sigma
1 104 HIS 6 6 26 4 15.4 -0.8 .
1 105 SER 4 4 14 2 14.3 -0.8 .
1 106 ASN 6 4 18 3 16.7 -0.7 .
1 107 ASN 6 2 10 2 20.0 -0.5 .
1 108 PHE 7 1 17 1 5.9 -1.3 >sigma
1 109 THR 4 3 9 1 11.1 -1.0 >sigma
1 110 ASN 6 3 19 2 10.5 -1.0 >sigma
1 111 THR 4 2 21 1 4.8 -1.4 >sigma
1 112 ILE 6 16 39 11 28.2 -0.0 .
1 113 LEU 7 15 27 9 33.3 0.2 .
1 114 GLU 5 15 19 10 52.6 1.3 >sigma
1 115 VAL 5 16 45 15 33.3 0.2 .
1 116 GLY 3 10 15 9 60.0 1.7 >sigma
1 117 PRO 5 6 10 4 40.0 0.6 .
1 118 VAL 5 17 55 12 21.8 -0.4 .
1 119 THR 4 11 20 9 45.0 0.9 .
1 120 MET 6 7 25 5 20.0 -0.5 .
1 121 ALA 3 11 27 8 29.6 0.0 .
1 122 GLY 3 9 14 4 28.6 -0.0 .
1 123 LEU 7 3 18 1 5.6 -1.3 >sigma
1 124 ILE 6 4 20 1 5.0 -1.4 >sigma
1 125 ASN 6 1 11 0 0.0 -1.6 >sigma
1 126 LEU 7 1 8 0 0.0 -1.6 >sigma
1 127 SER 4 1 4 0 0.0 -1.6 >sigma
1 128 SER 4 2 4 0 0.0 -1.6 >sigma
1 129 THR 4 9 13 3 23.1 -0.3 .
1 130 PRO 5 6 20 4 20.0 -0.5 .
1 131 THR 4 0 24 0 0.0 -1.6 >sigma
1 132 ASN 6 6 27 2 7.4 -1.2 >sigma
1 133 ARG 7 1 18 0 0.0 -1.6 >sigma
1 134 MET 6 5 36 3 8.3 -1.2 >sigma
1 135 ILE 6 17 65 10 15.4 -0.8 .
1 136 ARG 7 16 36 10 27.8 -0.1 .
1 137 TYR 6 21 53 13 24.5 -0.3 .
1 138 ASP 4 10 7 5 71.4 2.4 >sigma
1 139 TYR 6 12 28 8 28.6 -0.0 .
1 140 ALA 3 6 8 5 62.5 1.9 >sigma
1 141 THR 4 3 17 3 17.6 -0.6 .
1 142 LYS 7 1 8 1 12.5 -0.9 .
1 143 THR 4 3 10 2 20.0 -0.5 .
1 144 GLY 3 2 10 1 10.0 -1.1 >sigma
1 145 GLN 7 0 20 0 0.0 -1.6 >sigma
1 146 CYS 4 3 19 3 15.8 -0.7 .
1 147 GLY 3 3 26 2 7.7 -1.2 >sigma
1 148 GLY 3 4 26 2 7.7 -1.2 >sigma
1 149 VAL 5 15 50 10 20.0 -0.5 .
1 150 LEU 7 28 63 18 28.6 -0.0 .
1 151 CYS 4 26 35 18 51.4 1.3 >sigma
1 152 ALA 3 22 31 18 58.1 1.6 >sigma
1 153 THR 4 15 20 8 40.0 0.6 .
1 154 GLY 3 3 16 2 12.5 -0.9 .
1 155 LYS 7 18 39 12 30.8 0.1 .
1 156 ILE 6 32 66 25 37.9 0.5 .
1 157 PHE 7 28 66 22 33.3 0.2 .
1 158 GLY 3 10 27 9 33.3 0.2 .
1 159 ILE 6 15 66 13 19.7 -0.5 .
1 160 HIS 6 6 35 4 11.4 -1.0 .
1 161 VAL 5 11 40 9 22.5 -0.4 .
1 162 GLY 3 8 12 5 41.7 0.7 .
1 163 GLY 3 6 12 4 33.3 0.2 .
1 164 ASN 6 3 11 3 27.3 -0.1 .
1 165 GLY 3 2 5 1 20.0 -0.5 .
1 166 ARG 7 10 12 5 41.7 0.7 .
1 167 GLN 7 9 21 5 23.8 -0.3 .
1 168 GLY 3 6 16 5 31.3 0.1 .
1 169 PHE 7 15 41 9 22.0 -0.4 .
1 170 SER 4 14 25 10 40.0 0.6 .
1 171 ALA 3 1 32 1 3.1 -1.5 >sigma
1 172 GLN 7 2 31 2 6.5 -1.3 >sigma
1 173 LEU 7 8 57 6 10.5 -1.0 >sigma
1 174 LYS 7 14 36 8 22.2 -0.4 .
1 175 LYS 7 21 45 16 35.6 0.4 .
1 176 GLN 7 12 21 10 47.6 1.0 >sigma
1 177 TYR 6 19 32 13 40.6 0.7 .
1 178 PHE 7 24 56 18 32.1 0.2 .
1 179 VAL 5 13 14 7 50.0 1.2 >sigma
1 180 GLU 5 7 11 5 45.5 0.9 .
1 181 LYS 7 5 10 3 30.0 0.1 .
1 182 GLN 7 3 2 1 50.0 1.2 >sigma
stop_
save_
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