NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
521393 |
2rs4   |
11451 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rs4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 164
_NOE_completeness_stats.Total_atom_count 2510
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 876
_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 38.2
_NOE_completeness_stats.Constraint_unexpanded_count 2008
_NOE_completeness_stats.Constraint_count 2008
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2450
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 36
_NOE_completeness_stats.Constraint_intraresidue_count 368
_NOE_completeness_stats.Constraint_surplus_count 11
_NOE_completeness_stats.Constraint_observed_count 1593
_NOE_completeness_stats.Constraint_expected_count 2440
_NOE_completeness_stats.Constraint_matched_count 931
_NOE_completeness_stats.Constraint_unmatched_count 662
_NOE_completeness_stats.Constraint_exp_nonobs_count 1509
_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 620 677 340 50.2 0.9 .
medium-range 309 396 157 39.6 -0.1 .
long-range 664 1367 434 31.7 -0.8 .
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 3 1 0 1 0 0 0 0 0 0 . 0 33.3 33.3
shell 2.00 2.50 349 201 0 18 83 74 24 2 0 0 . 0 57.6 57.4
shell 2.50 3.00 443 226 0 1 61 98 54 9 3 0 . 0 51.0 53.8
shell 3.00 3.50 607 210 0 0 11 86 86 23 4 0 . 0 34.6 45.5
shell 3.50 4.00 1038 293 0 0 1 69 152 58 11 2 . 0 28.2 38.2
shell 4.00 4.50 1533 342 0 0 0 2 159 147 28 6 . 0 22.3 32.0
shell 4.50 5.00 2187 224 0 0 0 0 4 154 58 8 . 0 10.2 24.3
shell 5.00 5.50 2573 80 0 0 0 0 0 1 52 27 . 0 3.1 18.1
shell 5.50 6.00 2935 16 0 0 0 0 0 0 1 15 . 0 0.5 13.7
shell 6.00 6.50 3219 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7
shell 6.50 7.00 3660 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 7.00 7.50 4119 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 7.50 8.00 4412 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.00 8.50 4935 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.50 9.00 5209 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 37222 1593 0 20 156 329 479 394 157 58 . 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 MET 6 16 21 9 42.9 0.2 .
1 2 VAL 5 26 53 19 35.8 -0.3 .
1 3 THR 4 26 26 17 65.4 1.8 >sigma
1 4 PHE 7 42 64 29 45.3 0.4 .
1 5 HIS 6 31 27 19 70.4 2.2 >sigma
1 6 THR 4 37 38 24 63.2 1.7 >sigma
1 7 ASN 6 19 26 8 30.8 -0.6 .
1 8 HIS 6 19 20 8 40.0 0.0 .
1 9 GLY 3 15 13 6 46.2 0.4 .
1 10 ASP 4 18 9 6 66.7 1.9 >sigma
1 11 ILE 6 24 53 16 30.2 -0.7 .
1 12 VAL 5 24 40 15 37.5 -0.2 .
1 13 ILE 6 42 60 23 38.3 -0.1 .
1 14 LYS 7 30 36 17 47.2 0.5 .
1 15 THR 4 23 35 13 37.1 -0.2 .
1 16 PHE 7 47 54 30 55.6 1.1 >sigma
1 17 ASP 4 19 15 10 66.7 1.9 >sigma
1 18 ASP 4 10 17 8 47.1 0.5 .
1 19 LYS 7 25 47 17 36.2 -0.3 .
1 20 ALA 3 22 33 15 45.5 0.4 .
1 21 PRO 5 15 16 9 56.3 1.2 >sigma
1 22 GLU 5 14 22 8 36.4 -0.2 .
1 23 THR 4 21 39 15 38.5 -0.1 .
1 24 VAL 5 21 52 14 26.9 -0.9 .
1 25 LYS 7 17 22 11 50.0 0.7 .
1 26 ASN 6 30 31 15 48.4 0.6 .
1 27 PHE 7 22 54 13 24.1 -1.1 >sigma
1 28 LEU 7 28 46 12 26.1 -1.0 .
1 29 ASP 4 21 18 9 50.0 0.7 .
1 30 TYR 6 42 44 24 54.5 1.0 >sigma
1 31 CYS 4 30 27 12 44.4 0.3 .
1 32 ARG 7 20 23 10 43.5 0.3 .
1 33 GLU 5 19 21 10 47.6 0.6 .
1 34 GLY 3 17 16 8 50.0 0.7 .
1 35 PHE 7 44 57 30 52.6 0.9 .
1 36 TYR 6 33 49 20 40.8 0.1 .
1 37 ASN 6 19 22 8 36.4 -0.2 .
1 38 ASN 6 18 12 7 58.3 1.3 >sigma
1 39 THR 4 29 30 16 53.3 1.0 .
1 40 ILE 6 24 52 15 28.8 -0.8 .
1 41 PHE 7 35 61 25 41.0 0.1 .
1 42 HIS 6 4 27 3 11.1 -2.0 >sigma
1 43 ARG 7 7 27 5 18.5 -1.5 >sigma
1 44 VAL 5 12 35 6 17.1 -1.6 >sigma
1 45 ILE 6 28 23 12 52.2 0.9 .
1 46 ASN 6 14 6 5 83.3 3.1 >sigma
1 47 GLY 3 8 7 3 42.9 0.2 .
1 48 PHE 7 34 45 25 55.6 1.1 >sigma
1 49 MET 6 27 57 14 24.6 -1.1 >sigma
1 50 ILE 6 36 61 21 34.4 -0.4 .
1 51 GLN 7 22 39 13 33.3 -0.5 .
1 52 GLY 3 9 17 4 23.5 -1.2 >sigma
1 53 GLY 3 9 23 5 21.7 -1.3 >sigma
1 54 GLY 3 4 17 2 11.8 -2.0 >sigma
1 55 PHE 7 36 50 26 52.0 0.9 .
1 56 GLU 5 17 31 7 22.6 -1.2 >sigma
1 57 PRO 5 14 26 8 30.8 -0.6 .
1 58 GLY 3 11 13 4 30.8 -0.6 .
1 59 MET 6 22 24 10 41.7 0.1 .
1 60 LYS 7 22 19 9 47.4 0.5 .
1 61 GLN 7 23 18 14 77.8 2.7 >sigma
1 62 LYS 7 31 44 18 40.9 0.1 .
1 63 ALA 3 12 16 9 56.3 1.2 >sigma
1 64 THR 4 12 27 9 33.3 -0.5 .
1 65 LYS 7 14 24 9 37.5 -0.2 .
1 66 GLU 5 7 15 5 33.3 -0.5 .
1 67 PRO 5 11 17 8 47.1 0.5 .
1 68 ILE 6 32 43 17 39.5 -0.0 .
1 69 LYS 7 26 23 11 47.8 0.6 .
1 70 ASN 6 10 28 6 21.4 -1.3 >sigma
1 71 GLU 5 8 24 5 20.8 -1.4 >sigma
1 72 ALA 3 13 29 12 41.4 0.1 .
1 73 ASN 6 12 20 9 45.0 0.4 .
1 74 ASN 6 18 22 14 63.6 1.7 >sigma
1 75 GLY 3 8 9 4 44.4 0.3 .
1 76 LEU 7 24 45 18 40.0 0.0 .
1 77 LYS 7 18 27 12 44.4 0.3 .
1 78 ASN 6 20 39 10 25.6 -1.0 >sigma
1 79 THR 4 15 20 6 30.0 -0.7 .
1 80 ARG 7 15 18 8 44.4 0.3 .
1 81 GLY 3 14 15 7 46.7 0.5 .
1 82 THR 4 18 32 10 31.3 -0.6 .
1 83 LEU 7 38 69 21 30.4 -0.7 .
1 84 ALA 3 25 33 18 54.5 1.0 >sigma
1 85 MET 6 16 32 11 34.4 -0.4 .
1 86 ALA 3 15 25 9 36.0 -0.3 .
1 87 ARG 7 10 29 6 20.7 -1.4 >sigma
1 88 THR 4 13 17 7 41.2 0.1 .
1 89 GLN 7 6 19 6 31.6 -0.6 .
1 90 ALA 3 15 18 11 61.1 1.5 >sigma
1 91 PRO 5 11 22 6 27.3 -0.9 .
1 92 HIS 6 21 24 14 58.3 1.3 >sigma
1 93 SER 4 15 22 7 31.8 -0.6 .
1 94 ALA 3 17 23 10 43.5 0.3 .
1 95 THR 4 15 29 10 34.5 -0.4 .
1 96 ALA 3 13 25 11 44.0 0.3 .
1 97 GLN 7 7 24 3 12.5 -1.9 >sigma
1 98 PHE 7 29 56 19 33.9 -0.4 .
1 99 PHE 7 44 65 31 47.7 0.6 .
1 100 ILE 6 36 66 21 31.8 -0.6 .
1 101 ASN 6 22 41 13 31.7 -0.6 .
1 102 VAL 5 10 46 5 10.9 -2.1 >sigma
1 103 VAL 5 25 36 13 36.1 -0.3 .
1 104 ASP 4 11 12 4 33.3 -0.5 .
1 105 ASN 6 24 38 11 28.9 -0.8 .
1 106 ASP 4 12 15 8 53.3 1.0 .
1 107 PHE 7 18 28 11 39.3 -0.0 .
1 108 LEU 7 24 54 15 27.8 -0.9 .
1 109 ASN 6 21 27 11 40.7 0.1 .
1 110 PHE 7 22 42 14 33.3 -0.5 .
1 111 SER 4 10 13 5 38.5 -0.1 .
1 112 GLY 3 12 15 6 40.0 0.0 .
1 113 GLU 5 20 19 10 52.6 0.9 .
1 114 SER 4 13 9 5 55.6 1.1 >sigma
1 115 LEU 7 5 13 4 30.8 -0.6 .
1 116 GLN 7 6 8 4 50.0 0.7 .
1 117 GLY 3 7 13 4 30.8 -0.6 .
1 118 TRP 10 24 48 12 25.0 -1.1 >sigma
1 119 GLY 3 5 12 4 33.3 -0.5 .
1 120 TYR 6 16 42 13 31.0 -0.6 .
1 121 CYS 4 17 23 11 47.8 0.6 .
1 122 VAL 5 17 45 7 15.6 -1.7 >sigma
1 123 PHE 7 20 67 13 19.4 -1.5 >sigma
1 124 ALA 3 29 34 17 50.0 0.7 .
1 125 GLU 5 34 38 21 55.3 1.1 >sigma
1 126 VAL 5 31 46 21 45.7 0.4 .
1 127 VAL 5 28 35 14 40.0 0.0 .
1 128 ASP 4 21 23 14 60.9 1.5 >sigma
1 129 GLY 3 17 22 8 36.4 -0.2 .
1 130 MET 6 24 28 12 42.9 0.2 .
1 131 ASP 4 16 14 5 35.7 -0.3 .
1 132 VAL 5 32 45 17 37.8 -0.1 .
1 133 VAL 5 27 53 15 28.3 -0.8 .
1 134 ASP 4 15 21 8 38.1 -0.1 .
1 135 LYS 7 20 24 6 25.0 -1.1 >sigma
1 136 ILE 6 32 59 20 33.9 -0.4 .
1 137 LYS 7 20 39 10 25.6 -1.0 >sigma
1 138 GLY 3 12 11 6 54.5 1.0 >sigma
1 139 VAL 5 13 23 9 39.1 -0.1 .
1 140 ALA 3 10 18 8 44.4 0.3 .
1 141 THR 4 19 19 13 68.4 2.0 >sigma
1 142 GLY 3 13 14 8 57.1 1.2 >sigma
1 143 ARG 7 15 24 7 29.2 -0.8 .
1 144 SER 4 13 16 8 50.0 0.7 .
1 145 GLY 3 1 6 0 0.0 -2.8 >sigma
1 146 MET 6 1 12 1 8.3 -2.2 >sigma
1 147 HIS 6 13 21 9 42.9 0.2 .
1 148 GLN 7 9 26 7 26.9 -0.9 .
1 149 ASP 4 5 11 4 36.4 -0.2 .
1 150 VAL 5 11 31 9 29.0 -0.8 .
1 151 PRO 5 14 34 9 26.5 -1.0 .
1 152 LYS 7 17 28 10 35.7 -0.3 .
1 153 GLU 5 9 22 6 27.3 -0.9 .
1 154 ASP 4 9 9 6 66.7 1.9 >sigma
1 155 VAL 5 25 43 13 30.2 -0.7 .
1 156 ILE 6 25 51 13 25.5 -1.0 >sigma
1 157 ILE 6 58 57 36 63.2 1.7 >sigma
1 158 GLU 5 15 25 8 32.0 -0.6 .
1 159 SER 4 20 22 12 54.5 1.0 >sigma
1 160 VAL 5 26 44 18 40.9 0.1 .
1 161 THR 4 18 18 11 61.1 1.5 >sigma
1 162 VAL 5 14 30 7 23.3 -1.2 >sigma
1 163 SER 4 13 13 7 53.8 1.0 .
1 164 GLU 5 4 4 2 50.0 0.7 .
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 12:46:24 PM GMT (wattos1)