NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
52167 |
2ke1   |
16510 | cing | 2-parsed | STAR | dihedral angle | 86 |
data_2ke1_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2ke1
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_2ke1 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2ke1
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2ke1 "Master copy" parsed_2ke1
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2ke1
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 2ke1.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2ke1 1
1 2ke1.mr . . XPLOR/CNS 2 distance NOE ambi 1012 parsed_2ke1 1
1 2ke1.mr . . XPLOR/CNS 3 distance "general distance" simple 9 parsed_2ke1 1
1 2ke1.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_2ke1 1
1 2ke1.mr . . XPLOR/CNS 5 distance NOE ambi 191 parsed_2ke1 1
1 2ke1.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_2ke1 1
1 2ke1.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 86 parsed_2ke1 1
1 2ke1.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_2ke1 1
1 2ke1.mr . . XPLOR/CNS 9 distance "hydrogen bond" simple 0 parsed_2ke1 1
1 2ke1.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_2ke1 1
1 2ke1.mr . . XPLOR/CNS 11 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2ke1 1
1 2ke1.mr . . "MR format" 12 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2ke1 1
stop_
save_
save_CNS/XPLOR_dihedral_7
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2ke1
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 7
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.00 -71.00 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2ke1 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -177.50 -102.50 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2ke1 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -111.31 -49.31 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_2ke1 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -131.85 -69.85 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_2ke1 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155.37 -113.37 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2ke1 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.58 -45.58 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2ke1 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.58 -94.58 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2ke1 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.67 -73.67 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2ke1 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.87 -51.87 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2ke1 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.12 -47.12 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2ke1 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.82 -93.82 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_2ke1 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.80 -36.80 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2ke1 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.80 -35.80 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_2ke1 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.97 -86.97 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_2ke1 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.18 -52.18 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_2ke1 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.73 -41.73 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_2ke1 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.34 -116.34 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_2ke1 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.31 -54.31 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_2ke1 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.15 -48.15 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_2ke1 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -119.59 -57.59 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_2ke1 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.79 -57.79 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_2ke1 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.27 -118.27 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_2ke1 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.06 -53.06 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_2ke1 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.02 -46.02 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_2ke1 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143.42 205.42 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_2ke1 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -129.20 -67.20 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_2ke1 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -107.13 -85.13 . . 46 . C . 47 . N . 47 . CA . 47 . C parsed_2ke1 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.98 -113.98 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_2ke1 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89.52 -67.52 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_2ke1 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.21 -49.21 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_2ke1 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.41 -54.41 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_2ke1 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.41 -41.41 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_2ke1 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -116.23 -54.23 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_2ke1 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.11 -54.11 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_2ke1 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95.50 152.50 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2ke1 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 136.50 175.50 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2ke1 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.14 162.14 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_2ke1 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.09 63.09 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2ke1 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.29 155.29 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_2ke1 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139.39 181.39 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2ke1 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -12.27 29.73 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2ke1 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126.09 188.09 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_2ke1 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138.51 160.51 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2ke1 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.40 123.40 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2ke1 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124.85 146.85 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_2ke1 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141.48 163.48 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2ke1 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.68 -69.68 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_2ke1 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.43 131.43 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_2ke1 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -38.17 3.83 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_2ke1 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.08 164.08 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_2ke1 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.37 162.37 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_2ke1 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153.03 175.03 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_2ke1 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146.44 168.44 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_2ke1 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.00 -52.00 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_2ke1 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.34 -8.34 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_2ke1 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.86 -14.86 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_2ke1 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.88 167.88 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_2ke1 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.32 120.32 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_2ke1 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129.76 171.76 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_2ke1 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124.64 166.64 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_2ke1 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.27 168.27 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_2ke1 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.60 -18.60 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_2ke1 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139.69 181.69 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_2ke1 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.32 141.32 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_2ke1 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.29 172.29 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_2ke1 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -173.64 -111.64 . . 45 . N . 45 . CA . 45 . C . 46 . N parsed_2ke1 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74.20 136.20 . . 46 . N . 46 . CA . 46 . C . 47 . N parsed_2ke1 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128.22 150.22 . . 47 . N . 47 . CA . 47 . C . 48 . N parsed_2ke1 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.09 142.09 . . 48 . N . 48 . CA . 48 . C . 49 . N parsed_2ke1 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -186.51 -164.51 . . 49 . N . 49 . CA . 49 . C . 50 . N parsed_2ke1 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.81 -35.81 . . 50 . N . 50 . CA . 50 . C . 51 . N parsed_2ke1 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.19 -43.19 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_2ke1 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.47 -43.47 . . 52 . N . 52 . CA . 52 . C . 53 . N parsed_2ke1 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.43 -10.43 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_2ke1 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.36 24.64 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_2ke1 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -14.37 67.63 . . 55 . N . 55 . CA . 55 . C . 56 . N parsed_2ke1 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.00 -90.00 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2ke1 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.00 -90.00 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2ke1 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.00 -90.00 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2ke1 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.00 -90.00 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2ke1 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.00 -90.00 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_2ke1 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.00 -30.00 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_2ke1 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.00 -30.00 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_2ke1 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.00 -30.00 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_2ke1 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.00 -20.00 . . 9 . N . 9 . CA . 9 . CB . 9 . CG parsed_2ke1 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.00 220.00 . . 24 . N . 24 . CA . 24 . CB . 24 . CG parsed_2ke1 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
PREDITOR PHI
using 1 times the preditor error!
6 K TALOS PHI = -110.00 +/- 26.00
;
1 1 4 42 parsed_2ke1 1
2 "7 N TALOS PHI = -140.00 +/- 25.00" 8 1 8 42 parsed_2ke1 1
3 "8 E PREDITOR PHI = -80.31 +/- 31.00" 12 1 12 44 parsed_2ke1 1
4 "9 D PREDITOR PHI = -100.85 +/- 31.00" 16 1 16 45 parsed_2ke1 1
5 "10 E PREDITOR PHI = -134.37 +/- 21.00" 20 1 20 45 parsed_2ke1 1
6 "11 C PREDITOR PHI = -66.58 +/- 21.00" 24 1 24 44 parsed_2ke1 1
7 "14 C PREDITOR PHI = -115.58 +/- 21.00" 28 1 28 45 parsed_2ke1 1
8 "16 D PREDITOR PHI = -104.67 +/- 31.00" 32 1 32 45 parsed_2ke1 1
9 "23 C PREDITOR PHI = -62.87 +/- 11.00" 36 1 36 44 parsed_2ke1 1
10 "24 D PREDITOR PHI = -52.62 +/- 5.50" 40 1 40 44 parsed_2ke1 1
11 "26 C PREDITOR PHI = -114.82 +/- 21.00" 44 1 44 45 parsed_2ke1 1
12 "27 P PREDITOR PHI = -57.80 +/- 21.00" 48 1 48 44 parsed_2ke1 1
13 "28 R PREDITOR PHI = -56.80 +/- 21.00" 52 1 52 44 parsed_2ke1 1
14 "31 H PREDITOR PHI = -97.97 +/- 11.00" 56 1 56 44 parsed_2ke1 1
15 "34 C PREDITOR PHI = -73.18 +/- 21.00" 60 1 60 44 parsed_2ke1 1
16 "35 L PREDITOR PHI = -62.73 +/- 21.00" 64 1 64 44 parsed_2ke1 1
17 "36 S PREDITOR PHI = -127.34 +/- 11.00" 68 1 68 45 parsed_2ke1 1
18 "37 P PREDITOR PHI = -75.31 +/- 21.00" 72 1 72 44 parsed_2ke1 1
19 "38 P PREDITOR PHI = -69.15 +/- 21.00" 76 1 76 44 parsed_2ke1 1
20 "39 L PREDITOR PHI = -88.59 +/- 31.00" 80 1 80 44 parsed_2ke1 1
21 "40 R PREDITOR PHI = -78.79 +/- 21.00" 84 1 84 44 parsed_2ke1 1
22 "41 E PREDITOR PHI = -139.27 +/- 21.00" 88 1 88 45 parsed_2ke1 1
23 "42 I PREDITOR PHI = -74.06 +/- 21.00" 92 1 92 44 parsed_2ke1 1
24 "43 P PREDITOR PHI = -77.02 +/- 31.00" 96 1 96 44 parsed_2ke1 1
25 "45 G PREDITOR PHI = 174.42 +/- 31.00" 100 1 100 44 parsed_2ke1 1
26 "46 T PREDITOR PHI = -98.20 +/- 31.00" 104 1 104 44 parsed_2ke1 1
27 "47 W PREDITOR PHI = -96.13 +/- 11.00" 108 1 108 44 parsed_2ke1 1
28 "48 R PREDITOR PHI = -124.98 +/- 11.00" 112 1 112 45 parsed_2ke1 1
29 "49 C PREDITOR PHI = -78.52 +/- 11.00" 116 1 116 44 parsed_2ke1 1
30 "51 S PREDITOR PHI = -54.71 +/- 5.50" 120 1 120 44 parsed_2ke1 1
31 "52 C PREDITOR PHI = -59.91 +/- 5.50" 124 1 124 44 parsed_2ke1 1
32 "53 L PREDITOR PHI = -62.41 +/- 21.00" 128 1 128 44 parsed_2ke1 1
33 "54 Q PREDITOR PHI = -85.23 +/- 31.00" 132 1 132 44 parsed_2ke1 1
34 "55 A PREDITOR PHI = -95.11 +/- 41.00" 136 1 136 44 parsed_2ke1 1
35
;
PREDITOR PSI
using 1 times the preditor error!
6 K TALOS PSI = 124.00 +/- 19.00
;
140 1 145 41 parsed_2ke1 1
36 "7 N TALOS PSI = 156.00 +/- 13.00" 149 1 149 39 parsed_2ke1 1
37 "8 E PREDITOR PSI = 131.14 +/- 31.00" 153 1 153 44 parsed_2ke1 1
38 "9 D PREDITOR PSI = 32.09 +/- 31.00" 157 1 157 43 parsed_2ke1 1
39 "10 E PREDITOR PSI = 134.29 +/- 21.00" 161 1 161 44 parsed_2ke1 1
40 "11 C PREDITOR PSI = 160.39 +/- 21.00" 165 1 165 44 parsed_2ke1 1
41 "14 C PREDITOR PSI = 8.73 +/- 21.00" 169 1 169 43 parsed_2ke1 1
42 "16 D PREDITOR PSI = 157.09 +/- 31.00" 173 1 173 44 parsed_2ke1 1
43 "20 L PREDITOR PSI = 149.51 +/- 11.00" 177 1 177 44 parsed_2ke1 1
44 "21 I PREDITOR PSI = 112.40 +/- 11.00" 181 1 181 44 parsed_2ke1 1
45 "22 C PREDITOR PSI = 135.85 +/- 11.00" 185 1 185 44 parsed_2ke1 1
46 "23 C PREDITOR PSI = 152.48 +/- 11.00" 189 1 189 44 parsed_2ke1 1
47 "24 D PREDITOR PSI = -75.18 +/- 5.50" 193 1 193 44 parsed_2ke1 1
48 "26 C PREDITOR PSI = 110.43 +/- 21.00" 197 1 197 44 parsed_2ke1 1
49 "27 P PREDITOR PSI = -17.17 +/- 21.00" 201 1 201 44 parsed_2ke1 1
50 "28 R PREDITOR PSI = 143.08 +/- 21.00" 205 1 205 44 parsed_2ke1 1
51 "29 A PREDITOR PSI = 151.37 +/- 11.00" 209 1 209 44 parsed_2ke1 1
52 "30 F PREDITOR PSI = 164.03 +/- 11.00" 213 1 213 44 parsed_2ke1 1
53 "31 H PREDITOR PSI = 157.44 +/- 11.00" 217 1 217 44 parsed_2ke1 1
54 "32 L PREDITOR PSI = -57.50 +/- 5.50" 221 1 221 44 parsed_2ke1 1
55 "33 A PREDITOR PSI = -23.84 +/- 15.50" 225 1 225 44 parsed_2ke1 1
56 "34 C PREDITOR PSI = -35.86 +/- 21.00" 229 1 229 44 parsed_2ke1 1
57 "35 L PREDITOR PSI = 146.88 +/- 21.00" 233 1 233 44 parsed_2ke1 1
58 "36 S PREDITOR PSI = 109.32 +/- 11.00" 237 1 237 44 parsed_2ke1 1
59 "37 P PREDITOR PSI = 150.76 +/- 21.00" 241 1 241 44 parsed_2ke1 1
60 "38 P PREDITOR PSI = 145.64 +/- 21.00" 245 1 245 44 parsed_2ke1 1
61 "39 L PREDITOR PSI = 137.27 +/- 31.00" 249 1 249 44 parsed_2ke1 1
62 "40 R PREDITOR PSI = -39.60 +/- 21.00" 253 1 253 44 parsed_2ke1 1
63 "41 E PREDITOR PSI = 160.69 +/- 21.00" 257 1 257 44 parsed_2ke1 1
64 "42 I PREDITOR PSI = 120.32 +/- 21.00" 261 1 261 44 parsed_2ke1 1
65 "43 P PREDITOR PSI = 141.29 +/- 31.00" 265 1 265 44 parsed_2ke1 1
66 "45 G PREDITOR PSI = -142.64 +/- 31.00" 269 1 269 45 parsed_2ke1 1
67 "46 T PREDITOR PSI = 105.20 +/- 31.00" 273 1 273 44 parsed_2ke1 1
68 "47 W PREDITOR PSI = 139.22 +/- 11.00" 277 1 277 44 parsed_2ke1 1
69 "48 R PREDITOR PSI = 131.09 +/- 11.00" 281 1 281 44 parsed_2ke1 1
70 "49 C PREDITOR PSI = -175.51 +/- 11.00" 285 1 285 45 parsed_2ke1 1
71 "50 S PREDITOR PSI = -41.31 +/- 5.50" 289 1 289 44 parsed_2ke1 1
72 "51 S PREDITOR PSI = -48.69 +/- 5.50" 293 1 293 44 parsed_2ke1 1
73 "52 C PREDITOR PSI = -48.97 +/- 5.50" 297 1 297 44 parsed_2ke1 1
74 "53 L PREDITOR PSI = -31.43 +/- 21.00" 301 1 301 44 parsed_2ke1 1
75 "54 Q PREDITOR PSI = -6.36 +/- 31.00" 305 1 305 43 parsed_2ke1 1
76 "55 A PREDITOR PSI = 26.63 +/- 41.00" 309 1 309 43 parsed_2ke1 1
77
;
J-COUPLING DERIVED
20 L J=13.148 +/- 2.63
;
314 1 316 34 parsed_2ke1 1
78 "21 J=12.967 +/- 2.59" 320 1 320 34 parsed_2ke1 1
79 "22 J=9.358 +/- 1.87" 324 1 324 34 parsed_2ke1 1
80 "29 J=10.438 +/- 2.09" 328 1 328 34 parsed_2ke1 1
81 "30 J=11.411 +/- 2.28" 332 1 332 34 parsed_2ke1 1
82 "32 J=1.372 +/- 0.27" 336 1 336 34 parsed_2ke1 1
83 "33 J=4.173 +/- 0.83" 340 1 340 33 parsed_2ke1 1
84 "50 J=0.675 +/- 0.14" 344 1 344 34 parsed_2ke1 1
85
;
CHI-predito fra
9 D PREDITOR CHI
;
348 1 350 29 parsed_2ke1 1
86
;
CHI 3J derived
24 GLU 3J(N,CG) trans
;
355 1 357 31 parsed_2ke1 1
stop_
save_
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