Content for NMR-STAR saveframe, "assigned_chemical_shifts_1"
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 50633
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'M3 peptide chemical shifts'
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-13C HSQC' . . . 50633 1
2 '2D 1H-1H NOESY' . . . 50633 1
3 '2D 1H-1H TOCSY' . . . 50633 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $software_2 . . 50633 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 1 1 HIS HA H 1 4.443 0.010 . 1 . . . . . 1 HIS HA . 50633 1
2 . 1 . 1 1 1 HIS HB2 H 1 3.415 0.014 . 2 . . . . . 1 HIS HB2 . 50633 1
3 . 1 . 1 1 1 HIS HB3 H 1 3.415 0.014 . 2 . . . . . 1 HIS HB3 . 50633 1
4 . 1 . 1 1 1 HIS HD2 H 1 7.408 0.017 . 1 . . . . . 1 HIS HD2 . 50633 1
5 . 1 . 1 1 1 HIS HE1 H 1 8.652 0.000 . 1 . . . . . 1 HIS HE1 . 50633 1
6 . 1 . 1 1 1 HIS CB C 13 29.239 0.000 . 1 . . . . . 1 HIS CB . 50633 1
7 . 1 . 1 2 2 THR H H 1 8.737 0.004 . 1 . . . . . 2 THR H . 50633 1
8 . 1 . 1 2 2 THR HA H 1 4.357 0.005 . 1 . . . . . 2 THR HA . 50633 1
9 . 1 . 1 2 2 THR HB H 1 4.067 0.004 . 1 . . . . . 2 THR HB . 50633 1
10 . 1 . 1 2 2 THR HG21 H 1 1.136 0.005 . 1 . . . . . 2 THR MG . 50633 1
11 . 1 . 1 2 2 THR HG22 H 1 1.136 0.005 . 1 . . . . . 2 THR MG . 50633 1
12 . 1 . 1 2 2 THR HG23 H 1 1.136 0.005 . 1 . . . . . 2 THR MG . 50633 1
13 . 1 . 1 2 2 THR CB C 13 70.068 0.000 . 1 . . . . . 2 THR CB . 50633 1
14 . 1 . 1 2 2 THR CG2 C 13 21.682 0.000 . 1 . . . . . 2 THR CG2 . 50633 1
15 . 1 . 1 3 3 CYS H H 1 8.732 0.007 . 1 . . . . . 3 CYS H . 50633 1
16 . 1 . 1 3 3 CYS HA H 1 4.706 0.003 . 1 . . . . . 3 CYS HA . 50633 1
17 . 1 . 1 3 3 CYS HB2 H 1 3.234 0.004 . 2 . . . . . 3 CYS HB2 . 50633 1
18 . 1 . 1 3 3 CYS HB3 H 1 3.118 0.007 . 2 . . . . . 3 CYS HB3 . 50633 1
19 . 1 . 1 3 3 CYS CB C 13 42.273 0.005 . 1 . . . . . 3 CYS CB . 50633 1
20 . 1 . 1 4 4 HIS H H 1 9.099 0.009 . 1 . . . . . 4 HIS H . 50633 1
21 . 1 . 1 4 4 HIS HA H 1 4.892 0.006 . 1 . . . . . 4 HIS HA . 50633 1
22 . 1 . 1 4 4 HIS HB2 H 1 3.172 0.007 . 2 . . . . . 4 HIS HB2 . 50633 1
23 . 1 . 1 4 4 HIS HB3 H 1 3.436 0.008 . 2 . . . . . 4 HIS HB3 . 50633 1
24 . 1 . 1 4 4 HIS HD2 H 1 7.315 0.007 . 1 . . . . . 4 HIS HD2 . 50633 1
25 . 1 . 1 4 4 HIS HE1 H 1 8.618 0.011 . 1 . . . . . 4 HIS HE1 . 50633 1
26 . 1 . 1 4 4 HIS CB C 13 29.495 0.005 . 1 . . . . . 4 HIS CB . 50633 1
27 . 1 . 1 5 5 ILE H H 1 7.708 0.002 . 1 . . . . . 5 ILE H . 50633 1
28 . 1 . 1 5 5 ILE HA H 1 4.412 0.006 . 1 . . . . . 5 ILE HA . 50633 1
29 . 1 . 1 5 5 ILE HB H 1 2.093 0.005 . 1 . . . . . 5 ILE HB . 50633 1
30 . 1 . 1 5 5 ILE HG12 H 1 1.162 0.008 . 2 . . . . . 5 ILE HG12 . 50633 1
31 . 1 . 1 5 5 ILE HG13 H 1 1.310 0.069 . 2 . . . . . 5 ILE HG13 . 50633 1
32 . 1 . 1 5 5 ILE HG21 H 1 0.958 0.005 . 1 . . . . . 5 ILE MG . 50633 1
33 . 1 . 1 5 5 ILE HG22 H 1 0.958 0.005 . 1 . . . . . 5 ILE MG . 50633 1
34 . 1 . 1 5 5 ILE HG23 H 1 0.958 0.005 . 1 . . . . . 5 ILE MG . 50633 1
35 . 1 . 1 5 5 ILE HD11 H 1 0.909 0.005 . 1 . . . . . 5 ILE MD . 50633 1
36 . 1 . 1 5 5 ILE HD12 H 1 0.909 0.005 . 1 . . . . . 5 ILE MD . 50633 1
37 . 1 . 1 5 5 ILE HD13 H 1 0.909 0.005 . 1 . . . . . 5 ILE MD . 50633 1
38 . 1 . 1 5 5 ILE CB C 13 39.668 0.000 . 1 . . . . . 5 ILE CB . 50633 1
39 . 1 . 1 5 5 ILE CG1 C 13 27.064 0.006 . 1 . . . . . 5 ILE CG1 . 50633 1
40 . 1 . 1 5 5 ILE CG2 C 13 18.008 0.000 . 1 . . . . . 5 ILE CG2 . 50633 1
41 . 1 . 1 5 5 ILE CD1 C 13 13.600 0.000 . 1 . . . . . 5 ILE CD1 . 50633 1
42 . 1 . 1 6 6 GLN H H 1 8.496 0.005 . 1 . . . . . 6 GLN H . 50633 1
43 . 1 . 1 6 6 GLN HA H 1 4.126 0.002 . 1 . . . . . 6 GLN HA . 50633 1
44 . 1 . 1 6 6 GLN HB2 H 1 2.126 0.009 . 2 . . . . . 6 GLN HB2 . 50633 1
45 . 1 . 1 6 6 GLN HB3 H 1 2.126 0.009 . 2 . . . . . 6 GLN HB3 . 50633 1
46 . 1 . 1 6 6 GLN HG2 H 1 2.441 0.005 . 2 . . . . . 6 GLN HG2 . 50633 1
47 . 1 . 1 6 6 GLN HG3 H 1 2.441 0.005 . 2 . . . . . 6 GLN HG3 . 50633 1
48 . 1 . 1 6 6 GLN HE21 H 1 7.459 0.260 . 2 . . . . . 6 GLN HE21 . 50633 1
49 . 1 . 1 6 6 GLN HE22 H 1 6.879 0.001 . 2 . . . . . 6 GLN HE22 . 50633 1
50 . 1 . 1 6 6 GLN CA C 13 58.422 0.000 . 1 . . . . . 6 GLN CA . 50633 1
51 . 1 . 1 6 6 GLN CB C 13 28.772 0.000 . 1 . . . . . 6 GLN CB . 50633 1
52 . 1 . 1 6 6 GLN CG C 13 34.039 0.000 . 1 . . . . . 6 GLN CG . 50633 1
53 . 1 . 1 7 7 SER H H 1 7.968 0.004 . 1 . . . . . 7 SER H . 50633 1
54 . 1 . 1 7 7 SER HA H 1 4.413 0.002 . 1 . . . . . 7 SER HA . 50633 1
55 . 1 . 1 7 7 SER HB2 H 1 3.932 0.022 . 2 . . . . . 7 SER HB2 . 50633 1
56 . 1 . 1 7 7 SER HB3 H 1 3.863 0.018 . 2 . . . . . 7 SER HB3 . 50633 1
57 . 1 . 1 7 7 SER CB C 13 63.129 0.001 . 1 . . . . . 7 SER CB . 50633 1
58 . 1 . 1 8 8 CYS H H 1 8.285 0.010 . 1 . . . . . 8 CYS H . 50633 1
59 . 1 . 1 8 8 CYS HA H 1 4.699 0.002 . 1 . . . . . 8 CYS HA . 50633 1
60 . 1 . 1 8 8 CYS HB2 H 1 3.154 0.013 . 2 . . . . . 8 CYS HB2 . 50633 1
61 . 1 . 1 8 8 CYS HB3 H 1 3.286 0.004 . 2 . . . . . 8 CYS HB3 . 50633 1
62 . 1 . 1 8 8 CYS CB C 13 41.916 0.005 . 1 . . . . . 8 CYS CB . 50633 1
63 . 1 . 1 9 9 ASP H H 1 8.258 0.003 . 1 . . . . . 9 ASP H . 50633 1
64 . 1 . 1 9 9 ASP HA H 1 4.542 0.006 . 1 . . . . . 9 ASP HA . 50633 1
65 . 1 . 1 9 9 ASP HB2 H 1 2.655 0.016 . 2 . . . . . 9 ASP HB2 . 50633 1
66 . 1 . 1 9 9 ASP HB3 H 1 2.655 0.016 . 2 . . . . . 9 ASP HB3 . 50633 1
67 . 1 . 1 9 9 ASP CB C 13 40.453 0.000 . 1 . . . . . 9 ASP CB . 50633 1
68 . 1 . 1 10 10 HIS H H 1 8.371 0.005 . 1 . . . . . 10 HIS H . 50633 1
69 . 1 . 1 10 10 HIS HA H 1 4.686 0.003 . 1 . . . . . 10 HIS HA . 50633 1
70 . 1 . 1 10 10 HIS HB2 H 1 3.191 0.006 . 2 . . . . . 10 HIS HB2 . 50633 1
71 . 1 . 1 10 10 HIS HB3 H 1 3.317 0.006 . 2 . . . . . 10 HIS HB3 . 50633 1
72 . 1 . 1 10 10 HIS HD2 H 1 7.295 0.005 . 1 . . . . . 10 HIS HD2 . 50633 1
73 . 1 . 1 10 10 HIS HE1 H 1 8.616 0.008 . 1 . . . . . 10 HIS HE1 . 50633 1
74 . 1 . 1 10 10 HIS CB C 13 28.773 0.001 . 1 . . . . . 10 HIS CB . 50633 1
75 . 1 . 1 11 11 LEU H H 1 8.251 0.003 . 1 . . . . . 11 LEU H . 50633 1
76 . 1 . 1 11 11 LEU HA H 1 4.345 0.004 . 1 . . . . . 11 LEU HA . 50633 1
77 . 1 . 1 11 11 LEU HB2 H 1 1.594 0.002 . 2 . . . . . 11 LEU HB2 . 50633 1
78 . 1 . 1 11 11 LEU HB3 H 1 1.644 0.007 . 2 . . . . . 11 LEU HB3 . 50633 1
79 . 1 . 1 11 11 LEU HG H 1 1.574 0.008 . 1 . . . . . 11 LEU HG . 50633 1
80 . 1 . 1 11 11 LEU HD11 H 1 0.859 0.005 . 2 . . . . . 11 LEU MD1 . 50633 1
81 . 1 . 1 11 11 LEU HD12 H 1 0.859 0.005 . 2 . . . . . 11 LEU MD1 . 50633 1
82 . 1 . 1 11 11 LEU HD13 H 1 0.859 0.005 . 2 . . . . . 11 LEU MD1 . 50633 1
83 . 1 . 1 11 11 LEU HD21 H 1 0.920 0.003 . 2 . . . . . 11 LEU MD2 . 50633 1
84 . 1 . 1 11 11 LEU HD22 H 1 0.920 0.003 . 2 . . . . . 11 LEU MD2 . 50633 1
85 . 1 . 1 11 11 LEU HD23 H 1 0.920 0.003 . 2 . . . . . 11 LEU MD2 . 50633 1
86 . 1 . 1 11 11 LEU CB C 13 42.388 0.005 . 1 . . . . . 11 LEU CB . 50633 1
87 . 1 . 1 11 11 LEU CG C 13 26.983 0.000 . 1 . . . . . 11 LEU CG . 50633 1
88 . 1 . 1 11 11 LEU CD1 C 13 23.420 0.000 . 2 . . . . . 11 LEU CD1 . 50633 1
89 . 1 . 1 11 11 LEU CD2 C 13 25.131 0.000 . 2 . . . . . 11 LEU CD2 . 50633 1
90 . 1 . 1 12 12 ALA H H 1 7.926 0.014 . 1 . . . . . 12 ALA H . 50633 1
91 . 1 . 1 12 12 ALA HA H 1 4.132 0.011 . 1 . . . . . 12 ALA HA . 50633 1
92 . 1 . 1 12 12 ALA HB1 H 1 1.342 0.006 . 1 . . . . . 12 ALA MB . 50633 1
93 . 1 . 1 12 12 ALA HB2 H 1 1.342 0.006 . 1 . . . . . 12 ALA MB . 50633 1
94 . 1 . 1 12 12 ALA HB3 H 1 1.342 0.006 . 1 . . . . . 12 ALA MB . 50633 1
95 . 1 . 1 12 12 ALA CA C 13 53.620 0.000 . 1 . . . . . 12 ALA CA . 50633 1
96 . 1 . 1 12 12 ALA CB C 13 20.128 0.006 . 1 . . . . . 12 ALA CB . 50633 1
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save_