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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494208 |
2kxv   |
16929 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kxv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 202
_NOE_completeness_stats.Total_atom_count 2573
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 902
_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 32.6
_NOE_completeness_stats.Constraint_unexpanded_count 1413
_NOE_completeness_stats.Constraint_count 1414
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2150
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1
_NOE_completeness_stats.Constraint_intraresidue_count 256
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1157
_NOE_completeness_stats.Constraint_expected_count 2150
_NOE_completeness_stats.Constraint_matched_count 701
_NOE_completeness_stats.Constraint_unmatched_count 456
_NOE_completeness_stats.Constraint_exp_nonobs_count 1449
_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 502 664 382 57.5 1.0 >sigma
medium-range 160 359 75 20.9 -0.5 .
long-range 495 1127 244 21.7 -0.5 .
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 6 0 4 0 1 0 1 0 0 . 0 60.0 60.0
shell 2.00 2.50 243 165 0 115 0 10 11 11 9 0 . 9 67.9 67.6
shell 2.50 3.00 355 156 0 51 1 20 16 21 13 5 . 29 43.9 53.8
shell 3.00 3.50 610 189 0 0 0 56 16 38 40 12 . 27 31.0 42.4
shell 3.50 4.00 932 185 0 0 0 11 19 34 65 19 . 37 19.8 32.6
shell 4.00 4.50 1528 215 0 0 0 0 1 43 91 16 . 64 14.1 24.9
shell 4.50 5.00 2148 168 0 0 0 0 0 2 110 5 . 51 7.8 18.6
shell 5.00 5.50 2502 51 0 0 0 1 0 0 20 0 . 30 2.0 13.6
shell 5.50 6.00 2920 15 0 0 0 0 0 0 0 1 . 14 0.5 10.2
shell 6.00 6.50 3307 6 0 0 0 0 0 0 0 0 . 6 0.2 7.9
shell 6.50 7.00 3755 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 7.00 7.50 4090 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 7.50 8.00 4528 1 0 0 0 0 0 1 0 0 . 0 0.0 4.3
shell 8.00 8.50 4841 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.50 9.00 5367 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 37136 1157 0 170 1 99 63 151 348 58 . 267 . .
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 19 SER 4 2 4 0 0.0 -2.1 >sigma
1 20 MET 6 3 18 2 11.1 -1.5 >sigma
1 21 LYS 7 7 18 4 22.2 -0.9 .
1 22 ASN 6 21 27 9 33.3 -0.3 .
1 23 VAL 5 15 44 8 18.2 -1.1 >sigma
1 24 LEU 7 15 48 12 25.0 -0.8 .
1 25 VAL 5 22 45 16 35.6 -0.2 .
1 26 GLY 3 19 18 8 44.4 0.3 .
1 27 LEU 7 24 61 12 19.7 -1.1 >sigma
1 28 GLY 3 15 24 10 41.7 0.2 .
1 29 TRP 10 48 74 26 35.1 -0.2 .
1 30 ASP 4 13 12 7 58.3 1.1 >sigma
1 31 ALA 3 11 23 6 26.1 -0.7 .
1 32 ARG 7 13 14 7 50.0 0.6 .
1 33 SER 4 7 5 3 60.0 1.2 >sigma
1 34 THR 4 8 9 6 66.7 1.6 >sigma
1 35 ASP 4 7 7 6 85.7 2.6 >sigma
1 36 GLY 3 8 6 5 83.3 2.5 >sigma
1 37 GLN 7 6 9 5 55.6 0.9 .
1 38 ASP 4 9 15 6 40.0 0.1 .
1 39 PHE 7 19 46 13 28.3 -0.6 .
1 40 ASP 4 4 15 3 20.0 -1.0 >sigma
1 41 LEU 7 20 53 13 24.5 -0.8 .
1 42 ASP 4 12 9 7 77.8 2.2 >sigma
1 43 ALA 3 12 20 7 35.0 -0.2 .
1 44 SER 4 18 19 9 47.4 0.5 .
1 45 ALA 3 19 30 11 36.7 -0.1 .
1 46 PHE 7 24 43 16 37.2 -0.1 .
1 47 LEU 7 12 38 6 15.8 -1.3 >sigma
1 48 LEU 7 23 51 12 23.5 -0.8 .
1 49 ALA 3 17 29 12 41.4 0.2 .
1 50 ALA 3 9 15 8 53.3 0.8 .
1 51 ASN 6 7 14 6 42.9 0.2 .
1 52 GLY 3 7 12 7 58.3 1.1 >sigma
1 53 LYS 7 10 16 6 37.5 -0.1 .
1 54 VAL 5 17 44 10 22.7 -0.9 .
1 55 ARG 7 9 12 6 50.0 0.6 .
1 56 GLY 3 11 15 7 46.7 0.5 .
1 57 ASP 4 7 22 6 27.3 -0.6 .
1 58 ALA 3 10 14 7 50.0 0.6 .
1 59 ASP 4 13 14 6 42.9 0.2 .
1 60 PHE 7 13 37 7 18.9 -1.1 >sigma
1 61 ILE 6 17 44 11 25.0 -0.8 .
1 62 PHE 7 14 26 8 30.8 -0.4 .
1 63 TYR 6 6 15 3 20.0 -1.0 >sigma
1 64 ASN 6 2 11 1 9.1 -1.6 >sigma
1 65 ASN 6 10 21 7 33.3 -0.3 .
1 66 LEU 7 6 9 5 55.6 0.9 .
1 67 LYS 7 11 24 7 29.2 -0.5 .
1 68 SER 4 18 26 12 46.2 0.4 .
1 69 ALA 3 7 8 6 75.0 2.0 >sigma
1 70 ASP 4 10 10 8 80.0 2.3 >sigma
1 71 GLY 3 9 17 7 41.2 0.1 .
1 72 SER 4 10 12 6 50.0 0.6 .
1 73 VAL 5 10 41 7 17.1 -1.2 >sigma
1 74 THR 4 13 23 5 21.7 -0.9 .
1 75 HIS 6 13 29 5 17.2 -1.2 >sigma
1 76 THR 4 11 19 7 36.8 -0.1 .
1 77 GLY 3 10 10 6 60.0 1.2 >sigma
1 78 ASP 4 5 6 2 33.3 -0.3 .
1 79 ASN 6 12 25 7 28.0 -0.6 .
1 80 ARG 7 5 13 4 30.8 -0.4 .
1 81 THR 4 16 32 9 28.1 -0.6 .
1 82 GLY 3 16 24 10 41.7 0.2 .
1 83 GLU 5 14 13 7 53.8 0.9 .
1 84 GLY 3 7 5 4 80.0 2.3 >sigma
1 85 ASP 4 5 5 4 80.0 2.3 >sigma
1 86 GLY 3 5 5 3 60.0 1.2 >sigma
1 87 ASP 4 6 11 2 18.2 -1.1 >sigma
1 88 ASP 4 11 27 6 22.2 -0.9 .
1 89 GLU 5 19 37 10 27.0 -0.6 .
1 90 SER 4 16 24 8 33.3 -0.3 .
1 91 LEU 7 15 53 10 18.9 -1.1 >sigma
1 92 LYS 7 8 27 5 18.5 -1.1 >sigma
1 93 ILE 6 18 57 10 17.5 -1.2 >sigma
1 94 LYS 7 17 21 9 42.9 0.2 .
1 95 LEU 7 35 50 21 42.0 0.2 .
1 96 ASP 4 13 13 7 53.8 0.9 .
1 97 ALA 3 10 15 8 53.3 0.8 .
1 98 VAL 5 14 28 8 28.6 -0.6 .
1 99 PRO 5 4 18 3 16.7 -1.2 >sigma
1 100 GLY 3 5 7 4 57.1 1.0 >sigma
1 101 ASP 4 6 12 6 50.0 0.6 .
1 102 VAL 5 12 34 8 23.5 -0.8 .
1 103 ASP 4 14 23 9 39.1 0.0 .
1 104 LYS 7 17 51 8 15.7 -1.3 >sigma
1 105 ILE 6 21 53 14 26.4 -0.7 .
1 106 ILE 6 22 56 14 25.0 -0.8 .
1 107 PHE 7 30 53 19 35.8 -0.2 .
1 108 VAL 5 23 42 12 28.6 -0.6 .
1 109 VAL 5 17 42 10 23.8 -0.8 .
1 110 THR 4 16 31 7 22.6 -0.9 .
1 111 ILE 6 33 52 18 34.6 -0.2 .
1 112 HIS 6 13 15 6 40.0 0.1 .
1 113 ASP 4 7 15 6 40.0 0.1 .
1 114 ALA 3 14 28 9 32.1 -0.4 .
1 115 GLN 7 6 12 6 50.0 0.6 .
1 116 ALA 3 8 17 6 35.3 -0.2 .
1 117 ARG 7 10 18 6 33.3 -0.3 .
1 118 ARG 7 11 10 7 70.0 1.8 >sigma
1 119 GLN 7 10 30 7 23.3 -0.8 .
1 120 SER 4 16 26 7 26.9 -0.6 .
1 121 PHE 7 30 69 19 27.5 -0.6 .
1 122 GLY 3 10 14 6 42.9 0.2 .
1 123 GLN 7 9 26 6 23.1 -0.9 .
1 124 VAL 5 16 48 11 22.9 -0.9 .
1 125 SER 4 11 14 5 35.7 -0.2 .
1 126 GLY 3 7 13 6 46.2 0.4 .
1 127 ALA 3 19 34 12 35.3 -0.2 .
1 128 PHE 7 11 34 7 20.6 -1.0 >sigma
1 129 ILE 6 25 57 14 24.6 -0.8 .
1 130 ARG 7 16 26 8 30.8 -0.4 .
1 131 LEU 7 28 53 14 26.4 -0.7 .
1 132 VAL 5 19 41 13 31.7 -0.4 .
1 133 ASN 6 18 30 10 33.3 -0.3 .
1 134 ASP 4 14 23 10 43.5 0.3 .
1 135 ASP 4 10 28 7 25.0 -0.8 .
1 136 ASN 6 8 16 7 43.8 0.3 .
1 137 GLN 7 11 13 7 53.8 0.9 .
1 138 THR 4 10 12 7 58.3 1.1 >sigma
1 139 GLU 5 8 11 6 54.5 0.9 .
1 140 VAL 5 10 35 7 20.0 -1.0 >sigma
1 141 ALA 3 12 18 6 33.3 -0.3 .
1 142 ARG 7 9 17 4 23.5 -0.8 .
1 143 TYR 6 19 33 11 33.3 -0.3 .
1 144 ASP 4 7 12 4 33.3 -0.3 .
1 145 LEU 7 14 54 8 14.8 -1.3 >sigma
1 146 THR 4 12 13 7 53.8 0.9 .
1 147 GLU 5 9 16 8 50.0 0.6 .
1 148 ASP 4 14 18 8 44.4 0.3 .
1 149 ALA 3 12 29 9 31.0 -0.4 .
1 150 SER 4 10 6 5 83.3 2.5 >sigma
1 151 THR 4 10 11 8 72.7 1.9 >sigma
1 152 GLU 5 14 16 9 56.3 1.0 .
1 153 THR 4 18 32 12 37.5 -0.1 .
1 154 ALA 3 22 30 14 46.7 0.5 .
1 155 MET 6 19 30 8 26.7 -0.7 .
1 156 LEU 7 24 56 15 26.8 -0.7 .
1 157 PHE 7 24 45 13 28.9 -0.5 .
1 158 GLY 3 14 25 8 32.0 -0.4 .
1 159 GLU 5 9 36 7 19.4 -1.1 >sigma
1 160 LEU 7 16 48 10 20.8 -1.0 .
1 161 TYR 6 28 46 10 21.7 -0.9 .
1 162 ARG 7 17 26 8 30.8 -0.4 .
1 163 HIS 6 9 21 5 23.8 -0.8 .
1 164 ASN 6 2 7 0 0.0 -2.1 >sigma
1 165 GLY 3 3 9 2 22.2 -0.9 .
1 166 GLU 5 10 10 5 50.0 0.6 .
1 167 TRP 10 37 47 23 48.9 0.6 .
1 168 LYS 7 19 21 7 33.3 -0.3 .
1 169 PHE 7 24 46 17 37.0 -0.1 .
1 170 ARG 7 13 17 7 41.2 0.1 .
1 171 ALA 3 7 17 4 23.5 -0.8 .
1 172 VAL 5 8 23 6 26.1 -0.7 .
1 173 GLY 3 9 13 6 46.2 0.4 .
1 174 GLN 7 11 23 7 30.4 -0.5 .
1 175 GLY 3 10 12 6 50.0 0.6 .
1 176 TYR 6 29 33 15 45.5 0.4 .
1 177 ALA 3 9 10 5 50.0 0.6 .
1 178 GLY 3 5 11 4 36.4 -0.1 .
1 179 GLY 3 10 15 7 46.7 0.5 .
1 180 LEU 7 12 21 6 28.6 -0.6 .
1 181 ALA 3 12 16 8 50.0 0.6 .
1 182 SER 4 12 18 10 55.6 0.9 .
1 183 VAL 5 27 41 18 43.9 0.3 .
1 184 CYS 4 16 20 11 55.0 0.9 .
1 185 ALA 3 12 16 8 50.0 0.6 .
1 186 GLN 7 8 22 7 31.8 -0.4 .
1 187 TYR 6 20 27 12 44.4 0.3 .
1 188 GLY 3 8 18 6 33.3 -0.3 .
1 189 ILE 6 8 9 4 44.4 0.3 .
1 190 ASN 6 7 5 4 80.0 2.3 >sigma
1 191 ALA 3 6 5 5 100.0 3.4 >sigma
1 192 SER 4 3 3 3 100.0 3.4 >sigma
stop_
save_
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