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 |
|
|
559119 |
4b6u   |
18667 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_4b6u
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 208
_NOE_completeness_stats.Total_atom_count 3239
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1125
_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 57.4
_NOE_completeness_stats.Constraint_unexpanded_count 3764
_NOE_completeness_stats.Constraint_count 3764
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2770
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 129
_NOE_completeness_stats.Constraint_intraresidue_count 610
_NOE_completeness_stats.Constraint_surplus_count 271
_NOE_completeness_stats.Constraint_observed_count 2754
_NOE_completeness_stats.Constraint_expected_count 2548
_NOE_completeness_stats.Constraint_matched_count 1462
_NOE_completeness_stats.Constraint_unmatched_count 1292
_NOE_completeness_stats.Constraint_exp_nonobs_count 1086
_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 854 894 510 57.0 -0.9 .
medium-range 634 541 313 57.9 0.9 .
long-range 1266 1113 639 57.4 -0.1 .
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 5 5 0 0 3 2 0 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 227 173 0 4 52 69 31 15 2 0 . 0 76.2 76.7
shell 2.50 3.00 489 361 0 3 55 135 104 52 12 0 . 0 73.8 74.8
shell 3.00 3.50 709 420 0 0 29 82 163 99 40 5 . 2 59.2 67.1
shell 3.50 4.00 1118 503 0 0 5 41 132 208 82 27 . 8 45.0 57.4
shell 4.00 4.50 1804 566 0 0 0 15 54 234 189 55 . 19 31.4 46.6
shell 4.50 5.00 2453 384 0 0 0 0 15 68 139 108 . 54 15.7 35.4
shell 5.00 5.50 2969 234 0 0 0 0 3 14 52 82 . 83 7.9 27.1
shell 5.50 6.00 3625 81 0 0 0 0 0 3 7 33 . 38 2.2 20.4
shell 6.00 6.50 3922 22 0 0 0 0 0 0 0 2 . 20 0.6 15.9
shell 6.50 7.00 4289 5 0 0 0 0 0 0 0 0 . 5 0.1 12.7
shell 7.00 7.50 4740 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5
shell 7.50 8.00 5150 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 8.00 8.50 5650 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 8.50 9.00 6069 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
sums . . 43219 2754 0 7 144 344 502 693 523 312 . 229 . .
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 -2.3 >sigma
1 2 ALA 3 0 8 0 0.0 -2.3 >sigma
1 3 LEU 7 0 7 0 0.0 -2.3 >sigma
1 4 PRO 5 0 11 0 0.0 -2.3 >sigma
1 5 PRO 5 0 8 0 0.0 -2.3 >sigma
1 6 ALA 3 1 8 1 12.5 -1.8 >sigma
1 7 ALA 3 2 5 2 40.0 -0.6 .
1 8 ALA 3 5 8 5 62.5 0.4 .
1 9 PRO 5 2 7 2 28.6 -1.1 >sigma
1 10 PRO 5 0 9 0 0.0 -2.3 >sigma
1 11 GLY 3 1 8 1 12.5 -1.8 >sigma
1 12 ALA 3 2 6 2 33.3 -0.8 .
1 13 ASN 6 2 7 2 28.6 -1.1 >sigma
1 14 GLU 5 1 9 1 11.1 -1.8 >sigma
1 15 PRO 5 0 10 0 0.0 -2.3 >sigma
1 16 LEU 7 8 13 5 38.5 -0.6 .
1 17 ASP 4 18 17 12 70.6 0.8 .
1 18 LYS 7 3 11 3 27.3 -1.1 >sigma
1 19 ALA 3 3 13 3 23.1 -1.3 >sigma
1 20 LEU 7 21 18 11 61.1 0.4 .
1 21 SER 4 10 9 5 55.6 0.1 .
1 22 ALA 3 10 7 6 85.7 1.5 >sigma
1 23 LEU 7 7 8 5 62.5 0.4 .
1 24 PRO 5 2 10 2 20.0 -1.4 >sigma
1 25 PRO 5 0 8 0 0.0 -2.3 >sigma
1 26 GLU 5 0 8 0 0.0 -2.3 >sigma
1 27 PRO 5 0 8 0 0.0 -2.3 >sigma
1 28 GLY 3 2 6 1 16.7 -1.6 >sigma
1 29 GLY 3 12 10 5 50.0 -0.1 .
1 30 VAL 5 18 19 8 42.1 -0.5 .
1 31 PRO 5 16 11 9 81.8 1.3 >sigma
1 32 LEU 7 51 41 30 73.2 0.9 .
1 33 HIS 6 11 10 4 40.0 -0.6 .
1 34 SER 4 17 13 6 46.2 -0.3 .
1 35 PRO 5 19 21 10 47.6 -0.2 .
1 36 TRP 10 46 57 29 50.9 -0.1 .
1 37 THR 4 44 28 23 82.1 1.3 >sigma
1 38 PHE 7 62 55 32 58.2 0.3 .
1 39 TRP 10 82 59 39 66.1 0.6 .
1 40 LEU 7 48 37 25 67.6 0.7 .
1 41 ASP 4 25 17 10 58.8 0.3 .
1 42 ARG 7 28 24 15 62.5 0.4 .
1 43 SER 4 15 6 5 83.3 1.4 >sigma
1 44 LEU 7 25 31 13 41.9 -0.5 .
1 45 PRO 5 4 13 3 23.1 -1.3 >sigma
1 46 GLY 3 6 6 4 66.7 0.6 .
1 47 ALA 3 18 15 8 53.3 0.0 .
1 48 THR 4 18 18 12 66.7 0.6 .
1 49 ALA 3 14 13 8 61.5 0.4 .
1 50 ALA 3 18 17 11 64.7 0.5 .
1 51 GLU 5 31 25 17 68.0 0.7 .
1 52 CYS 4 24 19 14 73.7 0.9 .
1 53 ALA 3 28 23 17 73.9 1.0 .
1 54 SER 4 18 11 6 54.5 0.1 .
1 55 ASN 6 28 20 13 65.0 0.6 .
1 56 LEU 7 60 32 21 65.6 0.6 .
1 57 LYS 7 20 16 9 56.3 0.2 .
1 58 LYS 7 40 29 18 62.1 0.4 .
1 59 ILE 6 58 42 29 69.0 0.7 .
1 60 TYR 6 55 32 29 90.6 1.7 >sigma
1 61 THR 4 37 26 21 80.8 1.3 >sigma
1 62 VAL 5 64 57 41 71.9 0.9 .
1 63 GLN 7 32 35 19 54.3 0.1 .
1 64 THR 4 49 33 25 75.8 1.0 >sigma
1 65 VAL 5 39 37 23 62.2 0.4 .
1 66 GLN 7 29 28 19 67.9 0.7 .
1 67 ILE 6 46 42 28 66.7 0.6 .
1 68 PHE 7 63 63 35 55.6 0.1 .
1 69 TRP 10 35 43 24 55.8 0.2 .
1 70 SER 4 18 15 7 46.7 -0.3 .
1 71 VAL 5 65 43 35 81.4 1.3 >sigma
1 72 TYR 6 45 38 25 65.8 0.6 .
1 73 ASN 6 24 24 16 66.7 0.6 .
1 74 ASN 6 23 18 14 77.8 1.1 >sigma
1 75 ILE 6 41 32 25 78.1 1.1 >sigma
1 76 PRO 5 5 11 3 27.3 -1.1 >sigma
1 77 PRO 5 2 17 2 11.8 -1.8 >sigma
1 78 VAL 5 48 41 29 70.7 0.8 .
1 79 THR 4 22 24 14 58.3 0.3 .
1 80 SER 4 11 16 5 31.3 -0.9 .
1 81 LEU 7 35 33 19 57.6 0.2 .
1 82 PRO 5 12 20 7 35.0 -0.8 .
1 83 LEU 7 40 39 22 56.4 0.2 .
1 84 ARG 7 28 35 14 40.0 -0.6 .
1 85 CYS 4 18 20 11 55.0 0.1 .
1 86 SER 4 25 14 12 85.7 1.5 >sigma
1 87 TYR 6 51 44 31 70.5 0.8 .
1 88 HIS 6 25 24 10 41.7 -0.5 .
1 89 LEU 7 64 47 32 68.1 0.7 .
1 90 MET 6 36 45 16 35.6 -0.8 .
1 91 ARG 7 13 22 5 22.7 -1.3 >sigma
1 92 GLY 3 11 12 3 25.0 -1.2 >sigma
1 93 GLU 5 10 8 4 50.0 -0.1 .
1 94 ARG 7 10 8 5 62.5 0.4 .
1 95 ARG 7 25 25 10 40.0 -0.6 .
1 96 PRO 5 9 34 6 17.6 -1.5 >sigma
1 97 LEU 7 54 27 17 63.0 0.5 .
1 98 TRP 10 26 17 7 41.2 -0.5 .
1 99 GLU 5 7 15 2 13.3 -1.7 >sigma
1 100 GLU 5 29 24 13 54.2 0.1 .
1 101 GLU 5 12 12 7 58.3 0.3 .
1 102 SER 4 6 15 5 33.3 -0.8 .
1 103 ASN 6 28 31 13 41.9 -0.5 .
1 104 ALA 3 22 19 10 52.6 0.0 .
1 105 LYS 7 11 8 5 62.5 0.4 .
1 106 GLY 3 20 11 7 63.6 0.5 .
1 107 GLY 3 23 17 9 52.9 0.0 .
1 108 VAL 5 53 25 17 68.0 0.7 .
1 109 TRP 10 59 64 41 64.1 0.5 .
1 110 LYS 7 42 44 18 40.9 -0.5 .
1 111 MET 6 53 46 31 67.4 0.7 .
1 112 LYS 7 28 34 12 35.3 -0.8 .
1 113 VAL 5 62 47 30 63.8 0.5 .
1 114 PRO 5 31 28 20 71.4 0.8 .
1 115 LYS 7 27 21 13 61.9 0.4 .
1 116 ASP 4 7 13 4 30.8 -1.0 .
1 117 SER 4 32 30 17 56.7 0.2 .
1 118 THR 4 46 38 25 65.8 0.6 .
1 119 SER 4 14 19 12 63.2 0.5 .
1 120 THR 4 32 28 20 71.4 0.8 .
1 121 VAL 5 49 60 32 53.3 0.0 .
1 122 TRP 10 52 64 29 45.3 -0.3 .
1 123 LYS 7 31 34 18 52.9 0.0 .
1 124 GLU 5 32 30 20 66.7 0.6 .
1 125 LEU 7 53 50 22 44.0 -0.4 .
1 126 LEU 7 60 46 29 63.0 0.5 .
1 127 LEU 7 46 35 23 65.7 0.6 .
1 128 ALA 3 36 23 17 73.9 1.0 .
1 129 THR 4 42 36 23 63.9 0.5 .
1 130 ILE 6 58 51 35 68.6 0.7 .
1 131 GLY 3 15 16 7 43.8 -0.4 .
1 132 GLU 5 12 16 3 18.8 -1.5 >sigma
1 133 GLN 7 29 23 15 65.2 0.6 .
1 134 PHE 7 64 53 37 69.8 0.8 .
1 135 THR 4 21 22 12 54.5 0.1 .
1 136 ASP 4 14 12 9 75.0 1.0 >sigma
1 137 CYS 4 22 23 10 43.5 -0.4 .
1 138 ALA 3 26 30 17 56.7 0.2 .
1 139 ALA 3 29 27 17 63.0 0.5 .
1 140 ALA 3 10 9 7 77.8 1.1 >sigma
1 141 ASP 4 14 15 10 66.7 0.6 .
1 142 ASP 4 24 26 16 61.5 0.4 .
1 143 GLU 5 28 17 14 82.4 1.3 >sigma
1 144 ILE 6 49 50 30 60.0 0.3 .
1 145 ILE 6 46 48 22 45.8 -0.3 .
1 146 GLY 3 25 27 16 59.3 0.3 .
1 147 VAL 5 70 45 33 73.3 0.9 .
1 148 SER 4 39 29 22 75.9 1.0 >sigma
1 149 VAL 5 52 45 30 66.7 0.6 .
1 150 SER 4 35 18 16 88.9 1.6 >sigma
1 151 VAL 5 38 25 13 52.0 -0.0 .
1 152 ARG 7 15 22 7 31.8 -0.9 .
1 153 ASP 4 18 21 11 52.4 -0.0 .
1 154 ARG 7 2 12 2 16.7 -1.6 >sigma
1 155 GLU 5 11 20 7 35.0 -0.8 .
1 156 ASP 4 36 25 18 72.0 0.9 .
1 157 VAL 5 53 37 24 64.9 0.6 .
1 158 VAL 5 52 48 28 58.3 0.3 .
1 159 GLN 7 53 38 25 65.8 0.6 .
1 160 VAL 5 49 46 28 60.9 0.4 .
1 161 TRP 10 63 53 33 62.3 0.4 .
1 162 ASN 6 34 34 18 52.9 0.0 .
1 163 VAL 5 43 33 27 81.8 1.3 >sigma
1 164 ASN 6 33 23 17 73.9 1.0 .
1 165 ALA 3 41 28 21 75.0 1.0 >sigma
1 166 SER 4 17 11 9 81.8 1.3 >sigma
1 167 LEU 7 45 31 16 51.6 -0.0 .
1 168 VAL 5 47 34 25 73.5 0.9 .
1 169 GLY 3 13 12 10 83.3 1.4 >sigma
1 170 GLU 5 23 18 11 61.1 0.4 .
1 171 ALA 3 43 30 21 70.0 0.8 .
1 172 THR 4 25 16 12 75.0 1.0 >sigma
1 173 VAL 5 58 53 34 64.2 0.5 .
1 174 LEU 7 51 32 23 71.9 0.9 .
1 175 GLU 5 24 18 14 77.8 1.1 >sigma
1 176 LYS 7 23 31 12 38.7 -0.6 .
1 177 ILE 6 55 47 28 59.6 0.3 .
1 178 HIS 6 21 13 10 76.9 1.1 >sigma
1 179 GLN 7 23 22 14 63.6 0.5 .
1 180 LEU 7 42 41 25 61.0 0.4 .
1 181 LEU 7 50 47 23 48.9 -0.2 .
1 182 PRO 5 9 11 6 54.5 0.1 .
1 183 HIS 6 11 12 6 50.0 -0.1 .
1 184 ILE 6 63 52 35 67.3 0.7 .
1 185 ALA 3 17 11 10 90.9 1.7 >sigma
1 186 PHE 7 52 40 29 72.5 0.9 .
1 187 LYS 7 17 19 10 52.6 0.0 .
1 188 ALA 3 24 20 14 70.0 0.8 .
1 189 VAL 5 31 24 15 62.5 0.4 .
1 190 PHE 7 25 32 16 50.0 -0.1 .
1 191 TYR 6 32 34 21 61.8 0.4 .
1 192 LYS 7 16 27 5 18.5 -1.5 >sigma
1 193 PRO 5 14 27 11 40.7 -0.5 .
1 194 HIS 6 24 27 16 59.3 0.3 .
1 195 GLU 5 16 15 8 53.3 0.0 .
1 196 GLU 5 10 15 7 46.7 -0.3 .
1 197 HIS 6 12 17 9 52.9 0.0 .
1 198 HIS 6 1 9 0 0.0 -2.3 >sigma
1 199 ALA 3 7 10 4 40.0 -0.6 .
1 200 PHE 7 31 13 12 92.3 1.8 >sigma
1 201 GLU 5 5 7 2 28.6 -1.1 >sigma
1 202 GLY 3 9 11 4 36.4 -0.7 .
1 203 GLY 3 2 6 1 16.7 -1.6 >sigma
1 204 ARG 7 1 7 1 14.3 -1.7 >sigma
1 205 GLY 3 0 8 0 0.0 -2.3 >sigma
1 206 LYS 7 1 9 1 11.1 -1.8 >sigma
1 207 HIS 6 1 5 1 20.0 -1.4 >sigma
stop_
save_
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