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 |
|
|
567424 |
2m5d   |
19048 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m5d
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 230
_NOE_completeness_stats.Total_atom_count 3607
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1249
_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 62.5
_NOE_completeness_stats.Constraint_unexpanded_count 6519
_NOE_completeness_stats.Constraint_count 6519
_NOE_completeness_stats.Constraint_exp_unfiltered_count 4450
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 75
_NOE_completeness_stats.Constraint_intraresidue_count 1219
_NOE_completeness_stats.Constraint_surplus_count 474
_NOE_completeness_stats.Constraint_observed_count 4751
_NOE_completeness_stats.Constraint_expected_count 4057
_NOE_completeness_stats.Constraint_matched_count 2535
_NOE_completeness_stats.Constraint_unmatched_count 2216
_NOE_completeness_stats.Constraint_exp_nonobs_count 1522
_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 1369 1033 676 65.4 0.9 .
medium-range 976 761 481 63.2 0.0 .
long-range 2406 2263 1378 60.9 -0.9 .
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 2.00 105 91 3 23 39 20 5 1 0 0 . 0 86.7 86.7
shell 2.00 2.50 508 433 2 54 194 113 43 23 4 0 . 0 85.2 85.5
shell 2.50 3.00 755 554 0 28 165 187 110 48 15 1 . 0 73.4 78.8
shell 3.00 3.50 1041 632 0 2 78 218 206 94 28 6 . 0 60.7 71.0
shell 3.50 4.00 1648 825 0 0 6 151 370 223 62 13 . 0 50.1 62.5
shell 4.00 4.50 2646 1005 0 0 0 11 238 488 221 47 . 0 38.0 52.8
shell 4.50 5.00 3507 717 0 0 0 1 19 262 331 102 . 2 20.4 41.7
shell 5.00 5.50 3984 398 0 0 0 0 1 15 188 194 . 0 10.0 32.8
shell 5.50 6.00 4618 94 0 0 0 0 0 0 38 54 . 2 2.0 25.2
shell 6.00 6.50 5338 2 0 0 0 0 0 0 1 1 . 0 0.0 19.7
shell 6.50 7.00 6069 0 0 0 0 0 0 0 0 0 . 0 0.0 15.7
shell 7.00 7.50 6706 0 0 0 0 0 0 0 0 0 . 0 0.0 12.9
shell 7.50 8.00 7230 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8
shell 8.00 8.50 7881 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1
shell 8.50 9.00 8486 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
sums . . 60522 4751 5 107 482 701 992 1,154 888 418 . 4 . .
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 SER 4 0 3 0 0.0 -3.6 >sigma
1 2 GLN 7 0 7 0 0.0 -3.6 >sigma
1 3 LYS 7 3 8 2 25.0 -2.1 >sigma
1 4 VAL 5 6 8 4 50.0 -0.6 .
1 5 GLU 5 6 7 3 42.9 -1.1 >sigma
1 6 LYS 7 9 7 4 57.1 -0.2 .
1 7 THR 4 36 29 19 65.5 0.3 .
1 8 VAL 5 50 37 24 64.9 0.2 .
1 9 ILE 6 89 57 40 70.2 0.5 .
1 10 LYS 7 63 29 24 82.8 1.3 >sigma
1 11 ASN 6 48 42 25 59.5 -0.1 .
1 12 GLU 5 15 11 8 72.7 0.7 .
1 13 THR 4 16 18 9 50.0 -0.6 .
1 14 GLY 3 28 16 9 56.3 -0.3 .
1 15 THR 4 30 23 11 47.8 -0.8 .
1 16 ILE 6 101 68 54 79.4 1.1 >sigma
1 17 SER 4 54 27 23 85.2 1.4 >sigma
1 18 ILE 6 99 81 58 71.6 0.6 .
1 19 SER 4 48 26 22 84.6 1.4 >sigma
1 20 GLN 7 46 30 23 76.7 0.9 .
1 21 LEU 7 51 41 24 58.5 -0.1 .
1 22 ASN 6 34 33 16 48.5 -0.7 .
1 23 LYS 7 6 9 0 0.0 -3.6 >sigma
1 24 ASN 6 24 23 13 56.5 -0.3 .
1 25 VAL 5 65 57 33 57.9 -0.2 .
1 26 TRP 10 134 84 67 79.8 1.1 >sigma
1 27 VAL 5 58 46 27 58.7 -0.1 .
1 28 HIS 6 68 41 34 82.9 1.3 >sigma
1 29 THR 4 42 18 14 77.8 1.0 .
1 30 GLU 5 46 43 27 62.8 0.1 .
1 31 LEU 7 58 39 30 76.9 0.9 .
1 32 GLY 3 25 21 14 66.7 0.3 .
1 33 SER 4 21 11 9 81.8 1.2 >sigma
1 34 PHE 7 27 22 10 45.5 -0.9 .
1 35 ASN 6 10 10 1 10.0 -3.0 >sigma
1 36 GLY 3 8 8 3 37.5 -1.4 >sigma
1 37 GLU 5 21 13 6 46.2 -0.9 .
1 38 ALA 3 27 17 13 76.5 0.9 .
1 39 VAL 5 43 28 21 75.0 0.8 .
1 40 PRO 5 33 25 21 84.0 1.4 >sigma
1 41 SER 4 32 25 18 72.0 0.7 .
1 42 ASN 6 28 29 17 58.6 -0.1 .
1 43 GLY 3 17 16 8 50.0 -0.6 .
1 44 LEU 7 57 67 32 47.8 -0.8 .
1 45 VAL 5 85 60 45 75.0 0.8 .
1 46 LEU 7 79 58 39 67.2 0.4 .
1 47 ASN 6 45 24 19 79.2 1.1 >sigma
1 48 THR 4 44 37 26 70.3 0.6 .
1 49 SER 4 5 17 3 17.6 -2.5 >sigma
1 50 LYS 7 29 23 15 65.2 0.3 .
1 51 GLY 3 30 18 16 88.9 1.6 >sigma
1 52 LEU 7 99 79 57 72.2 0.7 .
1 53 VAL 5 96 58 46 79.3 1.1 >sigma
1 54 LEU 7 66 66 37 56.1 -0.3 .
1 55 VAL 5 51 53 28 52.8 -0.5 .
1 56 ASP 4 29 23 13 56.5 -0.3 .
1 57 SER 4 36 24 19 79.2 1.1 >sigma
1 58 SER 4 35 32 23 71.9 0.6 .
1 59 TRP 10 60 64 43 67.2 0.4 .
1 60 ASP 4 23 26 16 61.5 0.0 .
1 61 ASP 4 14 24 7 29.2 -1.9 >sigma
1 62 LYS 7 19 17 8 47.1 -0.8 .
1 63 LEU 7 49 52 29 55.8 -0.3 .
1 64 THR 4 50 44 26 59.1 -0.1 .
1 65 LYS 7 35 31 17 54.8 -0.4 .
1 66 GLU 5 23 25 14 56.0 -0.3 .
1 67 LEU 7 70 66 39 59.1 -0.1 .
1 68 ILE 6 83 66 40 60.6 -0.0 .
1 69 GLU 5 13 20 6 30.0 -1.8 >sigma
1 70 MET 6 46 59 32 54.2 -0.4 .
1 71 VAL 5 65 66 43 65.2 0.3 .
1 72 GLU 5 36 32 21 65.6 0.3 .
1 73 LYS 7 19 16 4 25.0 -2.1 >sigma
1 74 LYS 7 31 52 17 32.7 -1.7 >sigma
1 75 PHE 7 73 68 41 60.3 -0.0 .
1 76 GLN 7 30 20 9 45.0 -0.9 .
1 77 LYS 7 59 49 33 67.3 0.4 .
1 78 ARG 7 35 26 16 61.5 0.0 .
1 79 VAL 5 69 64 37 57.8 -0.2 .
1 80 THR 4 32 23 14 60.9 -0.0 .
1 81 ASP 4 44 28 21 75.0 0.8 .
1 82 VAL 5 71 61 39 63.9 0.2 .
1 83 ILE 6 64 54 29 53.7 -0.4 .
1 84 ILE 6 68 63 36 57.1 -0.2 .
1 85 THR 4 18 29 12 41.4 -1.2 >sigma
1 86 HIS 6 40 45 28 62.2 0.1 .
1 87 ALA 3 46 33 27 81.8 1.2 >sigma
1 88 HIS 6 40 32 22 68.8 0.5 .
1 89 ALA 3 34 24 22 91.7 1.8 >sigma
1 90 ASP 4 27 20 13 65.0 0.2 .
1 91 ARG 7 31 66 20 30.3 -1.8 >sigma
1 92 ILE 6 104 72 48 66.7 0.3 .
1 93 GLY 3 28 21 14 66.7 0.3 .
1 94 GLY 3 26 26 12 46.2 -0.9 .
1 95 ILE 6 87 64 43 67.2 0.4 .
1 96 LYS 7 24 30 15 50.0 -0.6 .
1 97 THR 4 40 38 23 60.5 -0.0 .
1 98 LEU 7 78 63 36 57.1 -0.2 .
1 99 LYS 7 23 19 12 63.2 0.1 .
1 100 GLU 5 24 21 14 66.7 0.3 .
1 101 ARG 7 37 34 17 50.0 -0.6 .
1 102 GLY 3 12 9 5 55.6 -0.3 .
1 103 ILE 6 66 65 36 55.4 -0.3 .
1 104 LYS 7 43 30 24 80.0 1.1 >sigma
1 105 ALA 3 54 36 29 80.6 1.2 >sigma
1 106 HIS 6 70 41 39 95.1 2.0 >sigma
1 107 SER 4 41 38 27 71.1 0.6 .
1 108 THR 4 32 32 16 50.0 -0.6 .
1 109 ALA 3 20 14 11 78.6 1.0 >sigma
1 110 LEU 7 38 31 18 58.1 -0.2 .
1 111 THR 4 46 42 32 76.2 0.9 .
1 112 ALA 3 48 29 22 75.9 0.9 .
1 113 GLU 5 30 22 13 59.1 -0.1 .
1 114 LEU 7 34 33 20 60.6 -0.0 .
1 115 ALA 3 57 44 36 81.8 1.2 >sigma
1 116 LYS 7 28 35 17 48.6 -0.7 .
1 117 LYS 7 17 21 10 47.6 -0.8 .
1 118 ASN 6 29 26 16 61.5 0.0 .
1 119 GLY 3 13 11 7 63.6 0.2 .
1 120 TYR 6 69 53 35 66.0 0.3 .
1 121 GLU 5 27 28 16 57.1 -0.2 .
1 122 GLU 5 38 34 25 73.5 0.7 .
1 123 PRO 5 58 51 39 76.5 0.9 .
1 124 LEU 7 53 45 35 77.8 1.0 .
1 125 GLY 3 30 20 15 75.0 0.8 .
1 126 ASP 4 17 12 8 66.7 0.3 .
1 127 LEU 7 40 45 25 55.6 -0.3 .
1 128 GLN 7 23 20 10 50.0 -0.6 .
1 129 THR 4 29 26 18 69.2 0.5 .
1 130 VAL 5 39 32 21 65.6 0.3 .
1 131 THR 4 48 28 22 78.6 1.0 >sigma
1 132 ASN 6 31 16 12 75.0 0.8 .
1 133 LEU 7 57 52 35 67.3 0.4 .
1 134 LYS 7 24 20 9 45.0 -0.9 .
1 135 PHE 7 57 48 39 81.3 1.2 >sigma
1 136 GLY 3 10 21 7 33.3 -1.6 >sigma
1 137 ASN 6 4 9 1 11.1 -2.9 >sigma
1 138 MET 6 87 48 42 87.5 1.6 >sigma
1 139 LYS 7 37 34 20 58.8 -0.1 .
1 140 VAL 5 59 60 39 65.0 0.2 .
1 141 GLU 5 51 37 25 67.6 0.4 .
1 142 THR 4 53 35 28 80.0 1.1 >sigma
1 143 PHE 7 67 58 34 58.6 -0.1 .
1 144 TYR 6 52 40 30 75.0 0.8 .
1 145 PRO 5 53 59 41 69.5 0.5 .
1 146 GLY 3 9 17 6 35.3 -1.5 >sigma
1 147 LYS 7 49 43 30 69.8 0.5 .
1 148 GLY 3 26 24 17 70.8 0.6 .
1 149 HIS 6 37 33 20 60.6 -0.0 .
1 150 THR 4 45 30 22 73.3 0.7 .
1 151 GLU 5 44 32 25 78.1 1.0 >sigma
1 152 ASP 4 30 29 18 62.1 0.1 .
1 153 ASN 6 32 35 12 34.3 -1.6 >sigma
1 154 ILE 6 56 49 33 67.3 0.4 .
1 155 VAL 5 68 65 41 63.1 0.1 .
1 156 VAL 5 43 51 25 49.0 -0.7 .
1 157 TRP 10 98 76 56 73.7 0.8 .
1 158 LEU 7 61 67 36 53.7 -0.4 .
1 159 PRO 5 33 31 17 54.8 -0.4 .
1 160 GLN 7 28 27 16 59.3 -0.1 .
1 161 TYR 6 61 42 33 78.6 1.0 >sigma
1 162 ASN 6 53 32 23 71.9 0.6 .
1 163 ILE 6 75 64 39 60.9 0.0 .
1 164 LEU 7 69 74 38 51.4 -0.6 .
1 165 VAL 5 49 57 29 50.9 -0.6 .
1 166 GLY 3 36 32 21 65.6 0.3 .
1 167 GLY 3 8 21 6 28.6 -1.9 >sigma
1 168 CYS 4 14 20 7 35.0 -1.5 >sigma
1 169 LEU 7 76 65 43 66.2 0.3 .
1 170 VAL 5 46 59 26 44.1 -1.0 .
1 171 LYS 7 51 53 29 54.7 -0.4 .
1 172 SER 4 43 33 26 78.8 1.1 >sigma
1 173 THR 4 28 17 11 64.7 0.2 .
1 174 SER 4 8 10 3 30.0 -1.8 >sigma
1 175 ALA 3 33 20 17 85.0 1.4 >sigma
1 176 LYS 7 17 10 7 70.0 0.5 .
1 177 ASP 4 23 17 13 76.5 0.9 .
1 178 LEU 7 63 62 37 59.7 -0.1 .
1 179 GLY 3 11 9 5 55.6 -0.3 .
1 180 ASN 6 7 11 5 45.5 -0.9 .
1 181 VAL 5 43 26 20 76.9 0.9 .
1 182 ALA 3 19 12 7 58.3 -0.2 .
1 183 ASP 4 17 9 7 77.8 1.0 .
1 184 ALA 3 38 21 18 85.7 1.5 >sigma
1 185 TYR 6 58 39 29 74.4 0.8 .
1 186 VAL 5 54 36 24 66.7 0.3 .
1 187 ASN 6 18 14 9 64.3 0.2 .
1 188 GLU 5 35 35 19 54.3 -0.4 .
1 189 TRP 10 109 77 63 81.8 1.2 >sigma
1 190 SER 4 21 21 14 66.7 0.3 .
1 191 THR 4 25 19 12 63.2 0.1 .
1 192 SER 4 51 34 28 82.4 1.3 >sigma
1 193 ILE 6 86 77 51 66.2 0.3 .
1 194 GLU 5 30 29 14 48.3 -0.7 .
1 195 ASN 6 48 33 27 81.8 1.2 >sigma
1 196 VAL 5 78 68 44 64.7 0.2 .
1 197 LEU 7 45 64 26 40.6 -1.2 >sigma
1 198 LYS 7 28 27 13 48.1 -0.8 .
1 199 ARG 7 29 29 13 44.8 -0.9 .
1 200 TYR 6 55 47 34 72.3 0.7 .
1 201 ARG 7 19 20 10 50.0 -0.6 .
1 202 ASN 6 20 16 5 31.3 -1.7 >sigma
1 203 ILE 6 81 72 45 62.5 0.1 .
1 204 ASN 6 30 24 14 58.3 -0.2 .
1 205 ALA 3 43 28 20 71.4 0.6 .
1 206 VAL 5 58 68 32 47.1 -0.8 .
1 207 VAL 5 45 55 28 50.9 -0.6 .
1 208 PRO 5 44 58 32 55.2 -0.3 .
1 209 GLY 3 17 21 8 38.1 -1.3 >sigma
1 210 HIS 6 25 26 12 46.2 -0.9 .
1 211 GLY 3 16 15 10 66.7 0.3 .
1 212 GLU 5 17 22 12 54.5 -0.4 .
1 213 VAL 5 41 42 29 69.0 0.5 .
1 214 GLY 3 28 16 16 100.0 2.3 >sigma
1 215 ASP 4 34 22 18 81.8 1.2 >sigma
1 216 LYS 7 35 48 23 47.9 -0.8 .
1 217 GLY 3 30 16 14 87.5 1.6 >sigma
1 218 LEU 7 69 60 36 60.0 -0.1 .
1 219 LEU 7 57 75 29 38.7 -1.3 >sigma
1 220 LEU 7 30 33 14 42.4 -1.1 >sigma
1 221 HIS 6 48 28 21 75.0 0.8 .
1 222 THR 4 61 48 30 62.5 0.1 .
1 223 LEU 7 52 49 27 55.1 -0.3 .
1 224 ASP 4 38 23 17 73.9 0.8 .
1 225 LEU 7 67 54 35 64.8 0.2 .
1 226 LEU 7 73 51 33 64.7 0.2 .
1 227 LYS 7 17 15 6 40.0 -1.2 >sigma
stop_
save_
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