NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | item_count |
|
|
31410 |
1e8q   |
3322 | cing | recoord | dress | 2-parsed | STAR | dihedral angle | 63 |
data_1e8q_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1e8q
_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_1e8q 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1e8q
_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 1e8q "Master copy" parsed_1e8q
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1e8q
_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 1e8q.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1e8q 1
1 1e8q.mr . . XPLOR/CNS 2 distance "hydrogen bond" ambi 4 parsed_1e8q 1
1 1e8q.mr . . XPLOR/CNS 3 distance NOE ambi 6 parsed_1e8q 1
1 1e8q.mr . . XPLOR/CNS 4 distance NOE simple 905 parsed_1e8q 1
1 1e8q.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 24 parsed_1e8q 1
1 1e8q.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1e8q 1
1 1e8q.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 63 parsed_1e8q 1
1 1e8q.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1e8q 1
1 1e8q.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1e8q 1
stop_
save_
save_CNS/XPLOR_dihedral_7
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1e8q
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_1e8q 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -10.0 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1e8q 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_1e8q 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_1e8q 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1e8q 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_1e8q 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1e8q 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1e8q 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_1e8q 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1e8q 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_1e8q 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_1e8q 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 90.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_1e8q 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_1e8q 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_1e8q 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_1e8q 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_1e8q 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_1e8q 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_1e8q 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_1e8q 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_1e8q 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_1e8q 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_1e8q 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1e8q 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1e8q 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_1e8q 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_1e8q 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_1e8q 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 90.0 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_1e8q 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_1e8q 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -10.0 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1e8q 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1e8q 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_1e8q 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_1e8q 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1e8q 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_1e8q 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_1e8q 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 3 . N . 3 . CA . 3 . CB . 3 . SG parsed_1e8q 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 4 . N . 4 . CA . 4 . CB . 4 . CG parsed_1e8q 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 6 . N . 6 . CA . 6 . CB . 6 . CG parsed_1e8q 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 8 . N . 8 . CA . 8 . CB . 8 . CG parsed_1e8q 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 10 . N . 10 . CA . 10 . CB . 10 . CG parsed_1e8q 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 11 . N . 11 . CA . 11 . CB . 11 . CG parsed_1e8q 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 12 . N . 12 . CA . 12 . CB . 12 . SG parsed_1e8q 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 13 . N . 13 . CA . 13 . CB . 13 . SG parsed_1e8q 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 15 . N . 15 . CA . 15 . CB . 15 . CG parsed_1e8q 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 19 . N . 19 . CA . 19 . CB . 19 . OG1 parsed_1e8q 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 21 . N . 21 . CA . 21 . CB . 21 . CG1 parsed_1e8q 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . N . 22 . CA . 22 . CB . 22 . CG parsed_1e8q 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 23 . N . 23 . CA . 23 . CB . 23 . CG parsed_1e8q 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 24 . N . 24 . CA . 24 . CB . 24 . OG1 parsed_1e8q 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_1e8q 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 27 . N . 27 . CA . 27 . CB . 27 . OG parsed_1e8q 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 29 . N . 29 . CA . 29 . CB . 29 . CG parsed_1e8q 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 30 . N . 30 . CA . 30 . CB . 30 . CG parsed_1e8q 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 32 . N . 32 . CA . 32 . CB . 32 . CG1 parsed_1e8q 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 36 . N . 36 . CA . 36 . CB . 36 . CG parsed_1e8q 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 37 . N . 37 . CA . 37 . CB . 37 . CG parsed_1e8q 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 38 . N . 38 . CA . 38 . CB . 38 . SG parsed_1e8q 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 40 . N . 40 . CA . 40 . CB . 40 . CG1 parsed_1e8q 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 41 . N . 41 . CA . 41 . CB . 41 . CG parsed_1e8q 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 42 . N . 42 . CA . 42 . CB . 42 . CG parsed_1e8q 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 44 . N . 44 . CA . 44 . CB . 44 . CG parsed_1e8q 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
;
RESIDUE S 2 (introduced today 08sep00)
constrained to -ve phi, as per xplor cals. so far
;
1 1 3 2 parsed_1e8q 1
2
;
RESIDUE C 3 , J= 4.96581
tolerance changed to 45 (previous 35) on 05sep00
;
6 1 9 8 parsed_1e8q 1
3 "RESIDUE W 4 , J= 2.6804" 12 1 14 2 parsed_1e8q 1
4 "RESIDUE A 5 , J= 5.35925" 17 1 19 2 parsed_1e8q 1
5 "RESIDUE Q 6 , J= 3.91803" 22 1 24 2 parsed_1e8q 1
6
;
RESIDUE S 7 (introduced today 08sep00)
constrained to -ve phi, as per xplor cals. so far
;
27 1 30 2 parsed_1e8q 1
7 "RESIDUE Q 8 , J= 9.322" 33 1 35 2 parsed_1e8q 1
8 "RESIDUE Y 10 , J= 9.54209" 38 1 40 2 parsed_1e8q 1
9 "RESIDUE N 11 , J= 7.61513" 43 1 45 2 parsed_1e8q 1
10 "RESIDUE C 12 , J= 8.7845" 48 1 50 2 parsed_1e8q 1
11 "RESIDUE C 13 , J= 4.33446" 53 1 55 2 parsed_1e8q 1
12
;
RESIDUE N 14 , J= 6.1173
residue 14 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
58 1 63 2 parsed_1e8q 1
13
;
RESIDUE N 15 , J= 6.9443
residue 15 not included (averaging?) - till 25aug00
assigned +ve phi as indicated by majority of struc. on 25aug00
J towards 7 Hz & noe agree(14ha-15hn & 15hn-15ha - both strong)
;
66 1 72 2 parsed_1e8q 1
14
;
RESIDUE S 17 , J= 5.57861
residue 17 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
75 1 80 3 parsed_1e8q 1
15
;
RESIDUE S 18 , J= 10.3593 (seems in helix-hence removed till 25aug00)
but introduced on 01sep00
;
83 1 86 3 parsed_1e8q 1
16
;
RESIDUE T 19 , J= 6.94893
residue 19 not included (averaging?)
contrained to -ve phi (on 12sep00), as per xplor cals. so far
;
89 1 94 2 parsed_1e8q 1
17 "RESIDUE K 20 , J= 4.83324" 97 1 99 2 parsed_1e8q 1
18
;
RESIDUE V 21 , J= 6.22465
residue 21 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
102 1 107 2 parsed_1e8q 1
19 "RESIDUE E 22 , J= 8.98836" 110 1 112 2 parsed_1e8q 1
20
;
RESIDUE Y 23 , J= 6.22475
residue 23 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
115 1 120 2 parsed_1e8q 1
21 "RESIDUE T 24 , J= 8.85288" 123 1 125 2 parsed_1e8q 1
22 "RESIDUE D 25 , J= 7.81125" 128 1 130 2 parsed_1e8q 1
23 "RESIDUE A 26 , J= 3.86797" 133 1 135 2 parsed_1e8q 1
24
;
RESIDUE S 27 , J= 7.22066
residue 27 not included (averaging?)
constrained to -ve phi (on 12sep00), as per xplor cals. so far
;
138 1 143 2 parsed_1e8q 1
25 "RESIDUE Q 29 , J= 8.33097" 146 1 148 2 parsed_1e8q 1
26 "RESIDUE W 30 , J= 9.63781" 151 1 153 2 parsed_1e8q 1
27 "RESIDUE V 32 , J= 8.89549" 156 1 158 2 parsed_1e8q 1
28 "RESIDUE Q 33 , J= 8.18264" 161 1 163 2 parsed_1e8q 1
29
;
RESIDUE N 34 , J= 9.09454
(wrong assignment in hsqc/hnha!!, hence constraint removed)
takes +ve phi, in all xplor calculations so far (type II' turn?)
hence constrained to +ve phi (type II'i+1) on 12sep00
;
166 1 171 2 parsed_1e8q 1
30 "RESIDUE Q 36 , J= 9.23638" 174 1 176 2 parsed_1e8q 1
31
;
RESIDUE W 37 , J= 5.02704 (seems to be in b-sheet, not necessary??)
(reintroduced on 22aug00), tolerance changed to 45 (previous 35)
;
179 1 182 3 parsed_1e8q 1
32 "RESIDUE C 38 , J= 8.15111" 185 1 187 2 parsed_1e8q 1
33
;
RESIDUE I 40 , J= 6.89371
residue 40 not included (averaging?)
constrained to -ve phi, as per xplor cals, so far
;
190 1 195 2 parsed_1e8q 1
34 "RESIDUE D 41 , J= 9.65791" 198 1 200 2 parsed_1e8q 1
35
;
RESIDUE Y 42 , J= 5.61247
residue 42 not included (averaging?)
contrained to -ve phi (on 12sep00), as per xplor cals. so far
;
203 1 208 2 parsed_1e8q 1
36 "RESIDUE S 43 , J= 7.96587" 211 1 213 2 parsed_1e8q 1
37
;
RESIDUE Y 44 , J= 6.18482
residue 44 not included (averaging?)
contrainted to -ve phi (on 12sep00), as per xplor cals. so far
;
216 1 221 2 parsed_1e8q 1
38
;
RESIDUE Q 46 , J= 6.83704
residue 46 not included (averaging?)
constraints from E-COSY and hnhb expts.
RESIDUE C 3 , 9.7 (L) 6.0 (S): HNHB : nil nil
constrainted to g+ and t
contrainted to g+ on 08sep00 as per xplor cals so far,
hence stereoassingment done (hb = hb2, hb' = hb1)
;
224 1 239 2 parsed_1e8q 1
39
;
(CYS 3)
RESIDUE W 4 , 5.3 (S) 4.1 (S): HNHB: S L
constrained to g-, as noes also agree well
stereospecific assignment done (hb = hb1; hb'= hb2)
;
241 76 247 7 parsed_1e8q 1
40
;
(TRP 4)
RESIDUE Q 6, 7.7 (M) 6.5 (M) : HNHB: M L
constrained to g- ,
stereospecific assignment done (hb = hb1, hb' = hb2)
(introduced on 25aug00 - based on few initial struc. from xplor)
;
249 74 256 2 parsed_1e8q 1
41
;
(GLN 6)
RESIDUE Q 8, 8.0 (L) 4 (S) : HNHB: S L
constrained to g+ ,
stereospecific assignment done (hb = hb2, hb' = hb1)
;
258 74 264 2 parsed_1e8q 1
42
;
(GLN 8)
RESIDUE Y 10, ? ? : HNHB: S L
constrained to g-/g+ ,
constrained to g+ after xplor on 25aug00 also noe agree
sterospecific assignment done on 01sep00 (hb = hb2, hb' = hb1)
;
266 75 273 3 parsed_1e8q 1
43
;
(TYR 10)
RESIDUE N 11, L ? 5.3 (S?) : HNHB: S L
constrained to g-/g+, initially, now on 25aug00, to g+
so also stereo assignment on 25aug00 (hb = hb2, hb' = hb1)
;
275 77 281 2 parsed_1e8q 1
44
;
(ASN 11)
RESIDUE C 12 , (L) (S): HNHB : S L
constrainted to g+ (noes match well, so also initial XPLOR struc!)
stereospecific assigment done (hb = hb2, hb' = hb1)
;
283 77 289 2 parsed_1e8q 1
45
;
(CYS 12)
RESIDUE C 13 , 11.1 (L) 5.0 (S): HNHB : S L
constrainted to g+ (noes, sort of agree!!)
stereospecific assigment done (hb = hb2, hb' = hb1)
;
291 77 297 7 parsed_1e8q 1
46
;
(CYS 13)
RESIDUE N14, not contrained as hb+ are degenerate
RESIDUE N15, 8.6 (L ?) 7.2 (M ?) : HNHB: S L
constrained to g-/g+ ,
constrained to g+ as per xplor on 25aug00 and noes on 01sep00
stereoassignment done (hb = hb2, hb' = hb1)
;
299 77 309 2 parsed_1e8q 1
47
;
(ASN 15)
RESIDUE T 19, J (alfa-beta) = 7.8 (L ?)
constrained to -60 (it is t for Thr),
;
311 77 316 2 parsed_1e8q 1
48
;
(THR 19)
RESIDUE V 21, J (alfa-beta) = 9.0 (L)
constrained to t (180)
stereospecific assignment done (hgch3 = hg1, hg'ch3 = hg2)
;
318 78 324 2 parsed_1e8q 1
49
;
(VAL 21)
RESIDUE E 22, 11.4 (L) 3.8 (S) : HNHB: S L
constrained to g+ , noes also agree well
stereospecific assignment done (hb = hb2, hb' = hb1)
;
326 79 332 2 parsed_1e8q 1
50
;
(GLU 22)
RESIDUE Y 23, (7.2 L?) (5.6 S ?) : HNHB: (M /S?) (M/L?)
(Note: constrained to g+ / t,
removed for current calculation, reintroduced on 22aug00
further contrained to t on 25aug00
stereo assignment done on 25aug00 (hb = hb1, hb'= hb2)
;
334 77 342 2 parsed_1e8q 1
51
;
(TYR 23)
RESIDUE T 24, J (alfa-beta) = 8.0 (L ?)
constrained to -60 (it is t for Thr),
;
344 75 349 2 parsed_1e8q 1
52
;
(THR 24)
RESIDUE D 25, 3.9? (S?) (S?) not well defined : HNHB: S L
constrained to g-/g+ , (mostly g- as noes match??)
contrained to g+ on 12sep00, as per xplor cals. so far
stereo asignment done on 12sep00 (hb = hb2, hb' = hb1)
;
351 78 358 2 parsed_1e8q 1
53
;
(ASN 25)
RESIDUE S 27 , 5.5 (S?) 8.8 (L): HNHB : L S
constrained to g+, noes, sort of match!!
stereospecific assignment done (hb = hb1, hb = hb2)
;
360 77 366 2 parsed_1e8q 1
54
;
(SER 27)
RESIDUE Q 29 ( 3? S?) (12 ? L?) : HNHB : L S
constrained to g+ ,
stereospecific assignment done (hb = hb1, hb' = hb2)
;
368 77 374 2 parsed_1e8q 1
55
;
(GLN 29)
RESIDUE W 30 ,10.6 (L) 3.4 (S): HNHB: S L
constrained to g+, as noes also agree well
stereospecific assignment done (hb = hb2, hb' = hb1)
;
376 77 382 2 parsed_1e8q 1
56
;
(TRP 30)
RESIDUE V 32, J (alfa-beta) = 8.5 (L)
constrained to t (180)
stereospecific assignment done (hgch3 = hg2+, hg'ch3 = hg1)
;
384 77 390 2 parsed_1e8q 1
57
;
(VAL 32)
RESIDUE Q 36, ( 9 L??) (5 S??) HNHB : S L
constrained to g+ , (could be g- noes indicate ??)
stereospecific assignment done (hb = hb2, hb' = hb1, could be otherway if g-)
(REMOVED FOR CALCULATIONS on (22AUG00) (kept at g- for 25aug00!)
;
392 79 399 3 parsed_1e8q 1
58
;
(GLN 36)
RESIDUE W 37 ,10.8 (L) 4.4 (S): HNHB: S L
constrained to g+, may be t also,
stereospecific assignment done (hb = hb2, hb' = hb1, if t then reverse)
(REMOVED FOR CURRENT CALCULATIONS (19AUG00) (INCLUDED FOR 25AUG00)
;
401 76 408 47 parsed_1e8q 1
59
;
(TRP 37)
RESIDUE C 38 , 3.6 (S) 4.1 (S): HNHB : L S
constrainted to g- (noes match well)
stereospecific assignment done (hb = hb2, hb' = hb1)
;
410 77 416 2 parsed_1e8q 1
60
;
(CYS 38)
RESIDUE I 40, J (alfa-beta) = ~ 9 (L)
noes pattern agree with this configuration
i.e., Nh - hb (strong); ha - hb (weak), etc.,!!
hence assigned to -60 (t for ILE!)
;
418 76 425 3 parsed_1e8q 1
61
;
(ILE 40)
RESIDUE D 41, 4.8 (S) 11.1 (L) : HNHB: S S (not measured!)
constrained to t (180) ,
stereospecific assignment done (hb = hb2, hb' = hb1)
;
427 77 433 2 parsed_1e8q 1
62
;
(ASN 41)
RESIDUE Y 42, 10.5 (L) 4.2 (S) : HNHB: S L
constrained to g+
NO stereospecific assignment done (hb = hb2, hb' = hb1)
;
435 77 441 2 parsed_1e8q 1
63
;
(TYR 42)
RESIDUE Y 44, 10.9 (L) 5.8 (S) : HNHB: S S
constrained to t (180)
stereospecific assignment done (hb = hb1, hb' = hb2)
;
443 75 449 2 parsed_1e8q 1
64
;
(TYR 44)
;
451 75 455 2 parsed_1e8q 1
stop_
save_
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