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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622324 |
5yfg   |
36117 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5yfg
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 194
_NOE_completeness_stats.Total_atom_count 2858
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1016
_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 2333
_NOE_completeness_stats.Constraint_count 2334
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2211
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 99
_NOE_completeness_stats.Constraint_intraresidue_count 487
_NOE_completeness_stats.Constraint_surplus_count 215
_NOE_completeness_stats.Constraint_observed_count 1533
_NOE_completeness_stats.Constraint_expected_count 2065
_NOE_completeness_stats.Constraint_matched_count 865
_NOE_completeness_stats.Constraint_unmatched_count 668
_NOE_completeness_stats.Constraint_exp_nonobs_count 1200
_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 645 738 444 60.2 1.0 >sigma
medium-range 271 320 113 35.3 -0.4 .
long-range 617 1007 308 30.6 -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 21 11 0 0 2 2 5 0 2 0 . 0 52.4 52.4
shell 2.00 2.50 197 148 0 0 75 22 16 17 15 2 . 1 75.1 72.9
shell 2.50 3.00 332 185 0 0 13 33 53 42 24 7 . 13 55.7 62.5
shell 3.00 3.50 553 229 0 0 0 12 79 48 56 17 . 17 41.4 51.9
shell 3.50 4.00 962 292 0 0 0 1 59 69 90 27 . 46 30.4 41.9
shell 4.00 4.50 1561 295 0 0 0 0 10 47 119 48 . 71 18.9 32.0
shell 4.50 5.00 2082 182 0 0 0 0 0 5 53 50 . 74 8.7 23.5
shell 5.00 5.50 2695 131 0 0 0 0 0 0 10 44 . 77 4.9 17.5
shell 5.50 6.00 3111 51 0 0 0 0 0 0 0 10 . 41 1.6 13.2
shell 6.00 6.50 3424 7 0 0 0 0 0 0 0 0 . 7 0.2 10.2
shell 6.50 7.00 3823 2 0 0 0 0 0 0 0 0 . 2 0.1 8.2
shell 7.00 7.50 4146 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 7.50 8.00 4491 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.00 8.50 4898 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.50 9.00 5208 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 37504 1533 0 0 90 70 222 228 369 205 . 349 . .
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 -2.4 >sigma
1 2 GLU 5 3 9 3 33.3 -0.7 .
1 3 PRO 5 9 9 7 77.8 1.6 >sigma
1 4 THR 4 13 7 7 100.0 2.8 >sigma
1 5 ARG 7 19 14 8 57.1 0.6 .
1 6 ASP 4 20 14 7 50.0 0.2 .
1 7 CYS 4 20 17 10 58.8 0.6 .
1 8 PRO 5 16 12 8 66.7 1.1 >sigma
1 9 LEU 7 21 33 9 27.3 -1.0 >sigma
1 10 PHE 7 15 25 6 24.0 -1.2 >sigma
1 11 GLY 3 9 6 5 83.3 1.9 >sigma
1 12 GLY 3 14 17 11 64.7 1.0 .
1 13 ALA 3 26 24 12 50.0 0.2 .
1 14 PHE 7 49 42 19 45.2 -0.1 .
1 15 SER 4 24 16 12 75.0 1.5 >sigma
1 16 ALA 3 20 25 8 32.0 -0.8 .
1 17 ILE 6 29 37 13 35.1 -0.6 .
1 18 LEU 7 31 41 14 34.1 -0.6 .
1 19 PRO 5 5 14 3 21.4 -1.3 >sigma
1 20 MET 6 11 8 6 75.0 1.5 >sigma
1 21 GLY 3 7 13 4 30.8 -0.8 .
1 22 ALA 3 17 29 12 41.4 -0.3 .
1 23 ILE 6 15 27 8 29.6 -0.9 .
1 24 ASP 4 16 14 10 71.4 1.3 >sigma
1 25 VAL 5 30 33 18 54.5 0.4 .
1 26 SER 4 18 20 12 60.0 0.7 .
1 27 ASP 4 16 10 9 90.0 2.3 >sigma
1 28 LEU 7 19 16 10 62.5 0.8 .
1 29 ARG 7 12 15 9 60.0 0.7 .
1 30 PRO 5 6 10 5 50.0 0.2 .
1 31 VAL 5 14 27 10 37.0 -0.5 .
1 32 PRO 5 11 21 7 33.3 -0.7 .
1 33 ASP 4 8 9 7 77.8 1.6 >sigma
1 34 ASN 6 28 23 12 52.2 0.3 .
1 35 GLN 7 21 31 8 25.8 -1.1 >sigma
1 36 GLU 5 15 25 9 36.0 -0.5 .
1 37 VAL 5 19 31 11 35.5 -0.6 .
1 38 PHE 7 29 47 23 48.9 0.1 .
1 39 CYS 4 24 21 15 71.4 1.3 >sigma
1 40 HIS 6 15 33 11 33.3 -0.7 .
1 41 PRO 5 1 22 1 4.5 -2.2 >sigma
1 42 VAL 5 9 19 5 26.3 -1.1 >sigma
1 43 THR 4 16 26 11 42.3 -0.2 .
1 44 ASP 4 11 9 6 66.7 1.1 >sigma
1 45 GLN 7 12 35 7 20.0 -1.4 >sigma
1 46 SER 4 23 21 13 61.9 0.8 .
1 47 LEU 7 33 50 21 42.0 -0.2 .
1 48 ILE 6 33 40 19 47.5 0.1 .
1 49 VAL 5 15 39 10 25.6 -1.1 >sigma
1 50 GLU 5 16 24 8 33.3 -0.7 .
1 51 LEU 7 35 32 17 53.1 0.4 .
1 52 LEU 7 10 20 5 25.0 -1.1 >sigma
1 53 GLU 5 11 12 9 75.0 1.5 >sigma
1 54 LEU 7 23 47 13 27.7 -1.0 .
1 55 GLN 7 15 15 9 60.0 0.7 .
1 56 ALA 3 11 12 6 50.0 0.2 .
1 57 HIS 6 5 8 4 50.0 0.2 .
1 58 VAL 5 38 30 20 66.7 1.1 >sigma
1 59 ARG 7 19 35 10 28.6 -0.9 .
1 60 GLY 3 14 16 7 43.8 -0.1 .
1 61 GLU 5 24 19 11 57.9 0.6 .
1 62 ALA 3 20 18 11 61.1 0.8 .
1 63 ALA 3 34 38 24 63.2 0.9 .
1 64 ALA 3 30 31 17 54.8 0.4 .
1 65 ARG 7 22 23 12 52.2 0.3 .
1 66 TYR 6 34 32 21 65.6 1.0 >sigma
1 67 HIS 6 29 32 17 53.1 0.4 .
1 68 PHE 7 33 39 19 48.7 0.1 .
1 69 GLU 5 21 17 11 64.7 1.0 .
1 70 ASP 4 14 16 12 75.0 1.5 >sigma
1 71 VAL 5 27 28 19 67.9 1.1 >sigma
1 72 GLY 3 13 13 9 69.2 1.2 >sigma
1 73 GLY 3 9 12 7 58.3 0.6 .
1 74 VAL 5 9 13 9 69.2 1.2 >sigma
1 75 GLN 7 15 14 12 85.7 2.1 >sigma
1 76 GLY 3 4 11 4 36.4 -0.5 .
1 77 ALA 3 16 32 9 28.1 -1.0 .
1 78 ARG 7 7 18 5 27.8 -1.0 .
1 79 ALA 3 11 20 9 45.0 -0.1 .
1 80 VAL 5 31 30 15 50.0 0.2 .
1 81 HIS 6 19 21 9 42.9 -0.2 .
1 82 VAL 5 19 14 9 64.3 0.9 .
1 83 GLU 5 13 17 8 47.1 0.0 .
1 84 SER 4 13 10 8 80.0 1.8 >sigma
1 85 VAL 5 32 22 15 68.2 1.1 >sigma
1 86 GLN 7 19 27 9 33.3 -0.7 .
1 87 PRO 5 12 17 7 41.2 -0.3 .
1 88 LEU 7 21 41 9 22.0 -1.3 >sigma
1 89 SER 4 9 15 6 40.0 -0.3 .
1 90 LEU 7 11 36 6 16.7 -1.6 >sigma
1 91 GLU 5 18 17 9 52.9 0.3 .
1 92 ASN 6 21 19 7 36.8 -0.5 .
1 93 LEU 7 23 39 9 23.1 -1.2 >sigma
1 94 ALA 3 13 18 4 22.2 -1.3 >sigma
1 95 LEU 7 4 30 4 13.3 -1.7 >sigma
1 96 ARG 7 16 29 6 20.7 -1.4 >sigma
1 97 GLY 3 8 10 6 60.0 0.7 .
1 98 ARG 7 8 16 6 37.5 -0.5 .
1 99 CYS 4 19 23 9 39.1 -0.4 .
1 100 GLN 7 10 18 8 44.4 -0.1 .
1 101 GLU 5 11 10 6 60.0 0.7 .
1 102 ALA 3 15 25 9 36.0 -0.5 .
1 103 TRP 10 35 37 18 48.6 0.1 .
1 104 VAL 5 42 44 24 54.5 0.4 .
1 105 LEU 7 35 38 18 47.4 0.0 .
1 106 SER 4 25 16 12 75.0 1.5 >sigma
1 107 GLY 3 14 21 9 42.9 -0.2 .
1 108 LYS 7 25 37 14 37.8 -0.5 .
1 109 GLN 7 15 41 9 22.0 -1.3 >sigma
1 110 GLN 7 19 38 14 36.8 -0.5 .
1 111 ILE 6 21 28 10 35.7 -0.6 .
1 112 ALA 3 15 16 7 43.8 -0.1 .
1 113 LYS 7 8 11 6 54.5 0.4 .
1 114 GLU 5 7 10 4 40.0 -0.3 .
1 115 ASN 6 12 12 6 50.0 0.2 .
1 116 GLN 7 10 11 4 36.4 -0.5 .
1 117 GLN 7 5 11 2 18.2 -1.5 >sigma
1 118 VAL 5 18 15 8 53.3 0.4 .
1 119 ALA 3 15 17 12 70.6 1.3 >sigma
1 120 LYS 7 10 14 7 50.0 0.2 .
1 121 ASP 4 11 16 7 43.8 -0.1 .
1 122 VAL 5 11 21 7 33.3 -0.7 .
1 123 THR 4 20 23 12 52.2 0.3 .
1 124 LEU 7 19 22 9 40.9 -0.3 .
1 125 HIS 6 24 25 10 40.0 -0.3 .
1 126 GLN 7 19 23 8 34.8 -0.6 .
1 127 ALA 3 29 36 19 52.8 0.3 .
1 128 LEU 7 22 43 14 32.6 -0.7 .
1 129 LEU 7 16 40 11 27.5 -1.0 .
1 130 ARG 7 5 32 5 15.6 -1.6 >sigma
1 131 LEU 7 26 48 10 20.8 -1.3 >sigma
1 132 PRO 5 12 21 6 28.6 -0.9 .
1 133 GLN 7 6 28 4 14.3 -1.7 >sigma
1 134 TYR 6 15 23 6 26.1 -1.1 >sigma
1 135 GLN 7 21 28 14 50.0 0.2 .
1 136 THR 4 22 34 11 32.4 -0.7 .
1 137 ASP 4 7 18 5 27.8 -1.0 .
1 138 LEU 7 18 46 9 19.6 -1.4 >sigma
1 139 LEU 7 12 33 7 21.2 -1.3 >sigma
1 140 LEU 7 28 45 14 31.1 -0.8 .
1 141 THR 4 27 22 12 54.5 0.4 .
1 142 PHE 7 25 48 13 27.1 -1.0 >sigma
1 143 ASN 6 26 20 13 65.0 1.0 .
1 144 GLN 7 8 23 6 26.1 -1.1 >sigma
1 145 PRO 5 2 16 2 12.5 -1.8 >sigma
1 146 PRO 5 3 14 3 21.4 -1.3 >sigma
1 147 PRO 5 7 7 6 85.7 2.1 >sigma
1 148 ASP 4 6 7 5 71.4 1.3 >sigma
1 149 ASN 6 3 8 2 25.0 -1.1 >sigma
1 150 ARG 7 3 8 2 25.0 -1.1 >sigma
1 151 SER 4 5 8 4 50.0 0.2 .
1 152 SER 4 4 8 4 50.0 0.2 .
1 153 LEU 7 6 8 4 50.0 0.2 .
1 154 GLY 3 10 7 4 57.1 0.6 .
1 155 PRO 5 11 6 5 83.3 1.9 >sigma
1 156 GLU 5 12 8 7 87.5 2.2 >sigma
1 157 ASN 6 11 9 7 77.8 1.6 >sigma
1 158 LEU 7 6 8 5 62.5 0.8 .
1 159 SER 4 3 8 2 25.0 -1.1 >sigma
1 160 PRO 5 4 7 3 42.9 -0.2 .
1 161 ALA 3 6 6 5 83.3 1.9 >sigma
1 162 PRO 5 6 8 6 75.0 1.5 >sigma
1 163 TRP 10 6 25 6 24.0 -1.2 >sigma
1 164 SER 4 7 11 7 63.6 0.9 .
1 165 LEU 7 20 21 9 42.9 -0.2 .
1 166 GLY 3 8 13 6 46.2 -0.0 .
1 167 ASP 4 9 20 8 40.0 -0.3 .
1 168 PHE 7 25 59 16 27.1 -1.0 >sigma
1 169 GLU 5 19 21 13 61.9 0.8 .
1 170 GLN 7 21 25 12 48.0 0.1 .
1 171 LEU 7 37 52 17 32.7 -0.7 .
1 172 VAL 5 33 44 23 52.3 0.3 .
1 173 THR 4 26 29 11 37.9 -0.4 .
1 174 SER 4 16 28 11 39.3 -0.4 .
1 175 LEU 7 14 26 8 30.8 -0.8 .
1 176 THR 4 23 29 11 37.9 -0.4 .
1 177 LEU 7 26 34 12 35.3 -0.6 .
1 178 HIS 6 22 17 11 64.7 1.0 .
1 179 ASP 4 15 12 7 58.3 0.6 .
1 180 PRO 5 17 20 8 40.0 -0.3 .
1 181 ASN 6 12 14 7 50.0 0.2 .
1 182 ILE 6 28 23 13 56.5 0.5 .
1 183 PHE 7 15 32 9 28.1 -1.0 .
1 184 GLY 3 10 7 5 71.4 1.3 >sigma
1 185 PRO 5 4 7 4 57.1 0.6 .
1 186 GLN 7 4 4 3 75.0 1.5 >sigma
stop_
save_
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