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 |
|
|
569885 |
2rt5   |
11504 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rt5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 177
_NOE_completeness_stats.Total_atom_count 2761
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 955
_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 43.1
_NOE_completeness_stats.Constraint_unexpanded_count 3170
_NOE_completeness_stats.Constraint_count 3170
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3010
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 192
_NOE_completeness_stats.Constraint_intraresidue_count 507
_NOE_completeness_stats.Constraint_surplus_count 38
_NOE_completeness_stats.Constraint_observed_count 2433
_NOE_completeness_stats.Constraint_expected_count 2981
_NOE_completeness_stats.Constraint_matched_count 1284
_NOE_completeness_stats.Constraint_unmatched_count 1149
_NOE_completeness_stats.Constraint_exp_nonobs_count 1697
_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 775 765 411 53.7 0.7 .
medium-range 523 547 237 43.3 0.3 .
long-range 1129 1547 636 41.1 0.3 .
intermolecular 6 122 0 0.0 -1.3 >sigma
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 75 0 22 17 21 12 2 0 1 . 0 71.4 71.4
shell 2.00 2.50 326 209 0 32 83 58 23 6 6 1 . 0 64.1 65.9
shell 2.50 3.00 536 290 0 32 71 91 55 27 12 2 . 0 54.1 59.4
shell 3.00 3.50 779 311 0 5 13 90 116 56 25 6 . 0 39.9 50.7
shell 3.50 4.00 1235 399 0 0 2 43 140 142 56 16 . 0 32.3 43.1
shell 4.00 4.50 2027 515 0 0 1 1 66 241 147 59 . 0 25.4 35.9
shell 4.50 5.00 2697 383 0 0 0 0 4 80 186 113 . 0 14.2 28.3
shell 5.00 5.50 3120 199 0 0 0 0 0 5 60 134 . 0 6.4 22.0
shell 5.50 6.00 3672 45 0 0 0 0 0 0 1 44 . 0 1.2 16.7
shell 6.00 6.50 4058 1 0 0 0 0 0 0 0 1 . 0 0.0 13.1
shell 6.50 7.00 4680 0 0 0 0 0 0 0 0 0 . 0 0.0 10.4
shell 7.00 7.50 4924 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 7.50 8.00 5544 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.00 8.50 6018 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.50 9.00 6410 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
sums . . 46131 2427 0 91 187 304 416 559 493 377 . 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 VAL 5 6 9 3 33.3 -0.6 .
1 2 ASP 4 18 10 9 90.0 2.9 >sigma
1 3 MET 6 25 27 15 55.6 0.8 .
1 4 VAL 5 18 21 11 52.4 0.6 .
1 5 GLN 7 23 20 12 60.0 1.0 >sigma
1 6 LEU 7 44 74 27 36.5 -0.4 .
1 7 LEU 7 15 47 8 17.0 -1.5 >sigma
1 8 LYS 7 7 17 3 17.6 -1.5 >sigma
1 9 LYS 7 11 20 7 35.0 -0.5 .
1 10 TYR 6 38 54 25 46.3 0.2 .
1 11 PRO 5 15 26 10 38.5 -0.3 .
1 12 ILE 6 49 39 24 61.5 1.1 >sigma
1 13 VAL 5 49 49 30 61.2 1.1 >sigma
1 14 TRP 10 37 44 15 34.1 -0.5 .
1 15 GLN 7 29 23 11 47.8 0.3 .
1 16 GLY 3 18 12 8 66.7 1.5 >sigma
1 17 LEU 7 42 44 23 52.3 0.6 .
1 18 LEU 7 48 71 31 43.7 0.1 .
1 19 ALA 3 33 29 13 44.8 0.1 .
1 20 LEU 7 56 72 36 50.0 0.4 .
1 21 LYS 7 24 37 13 35.1 -0.5 .
1 22 ASN 6 7 10 4 40.0 -0.2 .
1 23 ASP 4 22 19 12 63.2 1.2 >sigma
1 24 THR 4 27 22 10 45.5 0.2 .
1 25 ALA 3 39 31 21 67.7 1.5 >sigma
1 26 ALA 3 37 26 19 73.1 1.8 >sigma
1 27 VAL 5 61 53 38 71.7 1.8 >sigma
1 28 GLN 7 36 47 21 44.7 0.1 .
1 29 LEU 7 62 72 29 40.3 -0.1 .
1 30 HIS 6 40 39 16 41.0 -0.1 .
1 31 PHE 7 41 50 21 42.0 -0.0 .
1 32 VAL 5 63 59 36 61.0 1.1 >sigma
1 33 SER 4 35 33 17 51.5 0.5 .
1 34 GLY 3 19 24 10 41.7 -0.1 .
1 35 ASN 6 22 29 10 34.5 -0.5 .
1 36 ASN 6 19 22 9 40.9 -0.1 .
1 37 VAL 5 14 28 7 25.0 -1.1 >sigma
1 38 LEU 7 52 60 30 50.0 0.4 .
1 39 ALA 3 43 33 21 63.6 1.3 >sigma
1 40 HIS 6 20 14 6 42.9 0.0 .
1 41 ARG 7 23 25 12 48.0 0.3 .
1 42 SER 4 31 26 14 53.8 0.7 .
1 43 LEU 7 61 61 37 60.7 1.1 >sigma
1 44 PRO 5 20 23 12 52.2 0.6 .
1 45 LEU 7 15 15 7 46.7 0.2 .
1 46 SER 4 10 12 7 58.3 0.9 .
1 47 GLU 5 15 11 7 63.6 1.3 >sigma
1 48 GLY 3 7 7 4 57.1 0.9 .
1 49 GLY 3 3 11 1 9.1 -2.0 >sigma
1 50 PRO 5 5 17 4 23.5 -1.2 >sigma
1 51 PRO 5 17 27 11 40.7 -0.1 .
1 52 LEU 7 34 55 24 43.6 0.1 .
1 53 ARG 7 24 22 11 50.0 0.4 .
1 54 ILE 6 67 80 38 47.5 0.3 .
1 55 ALA 3 22 22 10 45.5 0.2 .
1 56 GLN 7 23 48 15 31.3 -0.7 .
1 57 ARG 7 33 69 18 26.1 -1.0 >sigma
1 58 MET 6 27 46 14 30.4 -0.7 .
1 59 ARG 7 21 13 7 53.8 0.7 .
1 60 LEU 7 33 53 21 39.6 -0.2 .
1 61 GLU 5 19 26 11 42.3 -0.0 .
1 62 ALA 3 13 15 6 40.0 -0.2 .
1 63 THR 4 13 15 6 40.0 -0.2 .
1 64 GLN 7 30 34 16 47.1 0.3 .
1 65 LEU 7 42 52 23 44.2 0.1 .
1 66 GLU 5 16 17 6 35.3 -0.4 .
1 67 GLY 3 14 16 8 50.0 0.4 .
1 68 VAL 5 36 47 19 40.4 -0.1 .
1 69 ALA 3 22 23 13 56.5 0.8 .
1 70 ARG 7 23 17 12 70.6 1.7 >sigma
1 71 ARG 7 20 39 11 28.2 -0.9 .
1 72 MET 6 38 43 20 46.5 0.2 .
1 73 THR 4 20 14 8 57.1 0.9 .
1 74 VAL 5 28 20 13 65.0 1.3 >sigma
1 75 GLU 5 15 22 11 50.0 0.4 .
1 76 THR 4 17 22 10 45.5 0.2 .
1 77 ASP 4 21 19 11 57.9 0.9 .
1 78 TYR 6 54 59 31 52.5 0.6 .
1 79 CYS 4 38 37 17 45.9 0.2 .
1 80 LEU 7 69 64 37 57.8 0.9 .
1 81 LEU 7 81 67 40 59.7 1.0 >sigma
1 82 LEU 7 67 73 35 47.9 0.3 .
1 83 ALA 3 52 40 31 77.5 2.1 >sigma
1 84 LEU 7 50 57 26 45.6 0.2 .
1 85 PRO 5 36 45 19 42.2 -0.0 .
1 86 CYS 4 21 27 9 33.3 -0.6 .
1 87 GLY 3 23 20 8 40.0 -0.2 .
1 88 ARG 7 20 13 7 53.8 0.7 .
1 89 ASP 4 21 19 10 52.6 0.6 .
1 90 GLN 7 19 13 7 53.8 0.7 .
1 91 GLU 5 18 15 9 60.0 1.0 >sigma
1 92 ASP 4 26 30 11 36.7 -0.4 .
1 93 VAL 5 53 40 22 55.0 0.7 .
1 94 VAL 5 26 23 11 47.8 0.3 .
1 95 SER 4 9 16 4 25.0 -1.1 >sigma
1 96 GLN 7 40 37 17 45.9 0.2 .
1 97 THR 4 32 35 16 45.7 0.2 .
1 98 GLU 5 19 21 11 52.4 0.6 .
1 99 SER 4 22 19 8 42.1 -0.0 .
1 100 LEU 7 61 67 36 53.7 0.7 .
1 101 LYS 7 30 40 14 35.0 -0.5 .
1 102 ALA 3 21 15 10 66.7 1.5 >sigma
1 103 ALA 3 30 24 16 66.7 1.5 >sigma
1 104 PHE 7 37 79 21 26.6 -1.0 .
1 105 ILE 6 53 73 28 38.4 -0.3 .
1 106 THR 4 20 21 13 61.9 1.2 >sigma
1 107 TYR 6 44 49 28 57.1 0.9 .
1 108 LEU 7 41 78 25 32.1 -0.6 .
1 109 GLN 7 31 31 12 38.7 -0.2 .
1 110 ALA 3 16 19 8 42.1 -0.0 .
1 111 LYS 7 25 32 14 43.8 0.1 .
1 112 GLN 7 24 20 9 45.0 0.1 .
1 113 ALA 3 35 35 20 57.1 0.9 .
1 114 ALA 3 35 42 20 47.6 0.3 .
1 115 GLY 3 25 29 12 41.4 -0.1 .
1 116 ILE 6 60 76 34 44.7 0.1 .
1 117 ILE 6 60 68 33 48.5 0.4 .
1 118 ASN 6 28 18 9 50.0 0.4 .
1 119 VAL 5 34 36 17 47.2 0.3 .
1 120 PRO 5 12 19 8 42.1 -0.0 .
1 121 ASN 6 8 22 4 18.2 -1.5 >sigma
1 122 PRO 5 6 8 3 37.5 -0.3 .
1 123 GLY 3 2 6 2 33.3 -0.6 .
1 124 SER 4 2 12 2 16.7 -1.6 >sigma
1 125 ASN 6 0 10 0 0.0 -2.6 >sigma
1 126 GLN 7 0 16 0 0.0 -2.6 >sigma
1 127 PRO 5 12 20 5 25.0 -1.1 >sigma
1 128 ALA 3 11 19 6 31.6 -0.7 .
1 129 TYR 6 35 46 14 30.4 -0.7 .
1 130 VAL 5 50 41 28 68.3 1.5 >sigma
1 131 LEU 7 65 75 35 46.7 0.2 .
1 132 GLN 7 37 52 20 38.5 -0.3 .
1 133 ILE 6 64 73 31 42.5 -0.0 .
1 134 PHE 7 40 68 17 25.0 -1.1 >sigma
1 135 PRO 5 17 54 7 13.0 -1.8 >sigma
1 136 PRO 5 15 25 9 36.0 -0.4 .
1 137 CYS 4 10 16 4 25.0 -1.1 >sigma
1 138 GLU 5 10 12 7 58.3 0.9 .
1 139 PHE 7 27 39 12 30.8 -0.7 .
1 140 SER 4 14 34 8 23.5 -1.2 >sigma
1 141 GLU 5 15 23 10 43.5 0.1 .
1 142 SER 4 10 14 5 35.7 -0.4 .
1 143 HIS 6 21 22 9 40.9 -0.1 .
1 144 LEU 7 52 63 30 47.6 0.3 .
1 145 SER 4 15 25 6 24.0 -1.1 >sigma
1 146 ARG 7 11 12 5 41.7 -0.1 .
1 147 LEU 7 29 41 18 43.9 0.1 .
1 148 ALA 3 34 32 20 62.5 1.2 >sigma
1 149 PRO 5 14 18 10 55.6 0.8 .
1 150 ASP 4 15 23 9 39.1 -0.2 .
1 151 LEU 7 46 83 32 38.6 -0.2 .
1 152 LEU 7 32 57 20 35.1 -0.5 .
1 153 ALA 3 19 17 11 64.7 1.3 >sigma
1 154 SER 4 14 24 8 33.3 -0.6 .
1 155 ILE 6 38 62 21 33.9 -0.5 .
1 156 SER 4 12 12 4 33.3 -0.6 .
1 157 ASN 6 10 11 5 45.5 0.2 .
1 158 ILE 6 18 39 9 23.1 -1.2 >sigma
1 159 SER 4 7 10 5 50.0 0.4 .
1 160 PRO 5 18 32 8 25.0 -1.1 >sigma
1 161 HIS 6 30 36 12 33.3 -0.6 .
1 162 LEU 7 50 72 29 40.3 -0.1 .
1 163 MET 6 44 54 23 42.6 -0.0 .
1 164 ILE 6 58 74 32 43.2 0.0 .
1 165 VAL 5 61 52 29 55.8 0.8 .
1 166 ILE 6 63 74 36 48.6 0.4 .
1 167 ALA 3 33 29 22 75.9 2.0 >sigma
1 168 SER 4 6 14 4 28.6 -0.8 .
1 169 VAL 5 0 8 0 0.0 -2.6 >sigma
2 1 TYR 6 0 40 0 0.0 -2.6 >sigma
2 2 GLU 5 0 16 0 0.0 -2.6 >sigma
2 3 THR 4 0 18 0 0.0 -2.6 >sigma
2 4 LEU 7 0 52 0 0.0 -2.6 >sigma
2 6 ASP 4 0 12 0 0.0 -2.6 >sigma
2 8 GLU 5 6 2 0 0.0 -2.6 >sigma
stop_
save_
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