Content for NMR-STAR saveframe, "chem_shift_list_1"
save_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 6941
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_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
. 1D_NMR 1 $sample_1 isotropic 6941 1
. 1H1H_TOCSY 1 $sample_1 isotropic 6941 1
. 1H1H_NOESY 1 $sample_1 isotropic 6941 1
. 1H1H_ROESY 1 $sample_1 isotropic 6941 1
. 1H13C_HSQC 1 $sample_1 isotropic 6941 1
. 1H15N_HSQC 1 $sample_1 isotropic 6941 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
1 $software_2 . . 6941 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.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 DAB H1 H 1 2.04 0.012 . 1 . . . . 1 DAB-AC H1 . 6941 1
2 . 1 1 1 1 DAB HA H 1 4.36 0.012 . 1 . . . . 1 DAB-AC HA . 6941 1
3 . 1 1 1 1 DAB HB2 H 1 2.14 0.012 . 1 . . . . 1 DAB-AC HB2 . 6941 1
4 . 1 1 1 1 DAB HB3 H 1 2.05 0.012 . 1 . . . . 1 DAB-AC HB3 . 6941 1
5 . 1 1 1 1 DAB HG2 H 1 3.08 0.012 . 2 . . . . 1 DAB-AC HG2 . 6941 1
6 . 1 1 1 1 DAB HG3 H 1 3.08 0.012 . 2 . . . . 1 DAB-AC HG3 . 6941 1
7 . 1 1 1 1 DAB HZ H 1 7.81 0.012 . 5 . . . . 1 DAB-AC HZ . 6941 1
8 . 1 1 1 1 DAB CA C 13 54.31 0.003 . 1 . . . . 1 DAB-AC CA . 6941 1
9 . 1 1 1 1 DAB CB C 13 31.50 0.003 . 1 . . . . 1 DAB-AC CB . 6941 1
10 . 1 1 1 1 DAB CG C 13 39.10 0.003 . 1 . . . . 1 DAB-AC CG . 6941 1
11 . 1 1 1 1 DAB N N 15 125 0.003 . 9 . . . . 1 DAB-AC N . 6941 1
12 . 1 1 1 1 DAB H H 1 8.63 0.012 . 1 . . . . 1 DAB_AC H . 6941 1
13 . 1 1 2 2 DAB H H 1 8.85 0.012 . 1 . . . . 2 DAB H . 6941 1
14 . 1 1 2 2 DAB HA H 1 4.42 0.012 . 1 . . . . 2 DAB HA . 6941 1
15 . 1 1 2 2 DAB HB2 H 1 2.17 0.012 . 1 . . . . 2 DAB HB2 . 6941 1
16 . 1 1 2 2 DAB HB3 H 1 2.08 0.012 . 1 . . . . 2 DAB HB3 . 6941 1
17 . 1 1 2 2 DAB HG2 H 1 3.08 0.012 . 2 . . . . 2 DAB HG2 . 6941 1
18 . 1 1 2 2 DAB HG3 H 1 3.08 0.012 . 2 . . . . 2 DAB HG3 . 6941 1
19 . 1 1 2 2 DAB HZ H 1 7.81 0.012 . 5 . . . . 2 DAB HZ . 6941 1
20 . 1 1 2 2 DAB CA C 13 53.98 0.003 . 1 . . . . 2 DAB CA . 6941 1
21 . 1 1 2 2 DAB CB C 13 31.58 0.003 . 1 . . . . 2 DAB CB . 6941 1
22 . 1 1 2 2 DAB CG C 13 39.10 0.003 . 1 . . . . 2 DAB CG . 6941 1
23 . 1 1 2 2 DAB N N 15 121.04 0.003 . 1 . . . . 2 DAB N . 6941 1
24 . 1 1 3 3 ALA H H 1 8.64 0.012 . 1 . . . . 3 ALA H . 6941 1
25 . 1 1 3 3 ALA HA H 1 4.25 0.012 . 1 . . . . 3 ALA HA . 6941 1
26 . 1 1 3 3 ALA HB1 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1
27 . 1 1 3 3 ALA HB2 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1
28 . 1 1 3 3 ALA HB3 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1
29 . 1 1 3 3 ALA CA C 13 52.54 0.003 . 1 . . . . 3 ALA CA . 6941 1
30 . 1 1 3 3 ALA CB C 13 19.14 0.003 . 1 . . . . 3 ALA CB . 6941 1
31 . 1 1 3 3 ALA N N 15 124.13 0.003 . 1 . . . . 3 ALA N . 6941 1
32 . 1 1 4 4 ALA H H 1 8.55 0.012 . 1 . . . . 4 ALA H . 6941 1
33 . 1 1 4 4 ALA HA H 1 4.24 0.012 . 1 . . . . 4 ALA HA . 6941 1
34 . 1 1 4 4 ALA HB1 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1
35 . 1 1 4 4 ALA HB2 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1
36 . 1 1 4 4 ALA HB3 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1
37 . 1 1 4 4 ALA CA C 13 52.54 0.003 . 1 . . . . 4 ALA CA . 6941 1
38 . 1 1 4 4 ALA CB C 13 19.14 0.003 . 1 . . . . 4 ALA CB . 6941 1
39 . 1 1 4 4 ALA N N 15 124.56 0.003 . 1 . . . . 4 ALA N . 6941 1
40 . 1 1 5 5 ALA H H 1 8.47 0.012 . 1 . . . . 5 ALA H . 6941 1
41 . 1 1 5 5 ALA HA H 1 4.23 0.012 . 1 . . . . 5 ALA HA . 6941 1
42 . 1 1 5 5 ALA HB1 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1
43 . 1 1 5 5 ALA HB2 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1
44 . 1 1 5 5 ALA HB3 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1
45 . 1 1 5 5 ALA CA C 13 52.54 0.003 . 1 . . . . 5 ALA CA . 6941 1
46 . 1 1 5 5 ALA CB C 13 19.14 0.003 . 1 . . . . 5 ALA CB . 6941 1
47 . 1 1 5 5 ALA N N 15 124.44 0.003 . 1 . . . . 5 ALA N . 6941 1
48 . 1 1 6 6 ALA H H 1 8.44 0.012 . 1 . . . . 6 ALA H . 6941 1
49 . 1 1 6 6 ALA HA H 1 4.23 0.012 . 1 . . . . 6 ALA HA . 6941 1
50 . 1 1 6 6 ALA HB1 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1
51 . 1 1 6 6 ALA HB2 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1
52 . 1 1 6 6 ALA HB3 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1
53 . 1 1 6 6 ALA CA C 13 52.54 0.003 . 1 . . . . 6 ALA CA . 6941 1
54 . 1 1 6 6 ALA CB C 13 19.14 0.003 . 1 . . . . 6 ALA CB . 6941 1
55 . 1 1 6 6 ALA N N 15 124.17 0.003 . 1 . . . . 6 ALA N . 6941 1
56 . 1 1 7 7 ALA H H 1 8.40 0.012 . 1 . . . . 7 ALA H . 6941 1
57 . 1 1 7 7 ALA HA H 1 4.23 0.012 . . . . . . 7 ALA HA . 6941 1
58 . 1 1 7 7 ALA HB1 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1
59 . 1 1 7 7 ALA HB2 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1
60 . 1 1 7 7 ALA HB3 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1
61 . 1 1 7 7 ALA CA C 13 52.54 0.003 . 1 . . . . 7 ALA CA . 6941 1
62 . 1 1 7 7 ALA CB C 13 19.14 0.003 . 1 . . . . 7 ALA CB . 6941 1
63 . 1 1 7 7 ALA N N 15 124.04 0.003 . 1 . . . . 7 ALA N . 6941 1
64 . 1 1 8 8 ALA H H 1 8.34 0.012 . 1 . . . . 8 ALA H . 6941 1
65 . 1 1 8 8 ALA HA H 1 4.24 0.012 . 1 . . . . 8 ALA HA . 6941 1
66 . 1 1 8 8 ALA HB1 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1
67 . 1 1 8 8 ALA HB2 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1
68 . 1 1 8 8 ALA HB3 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1
69 . 1 1 8 8 ALA CA C 13 52.54 0.003 . 1 . . . . 8 ALA CA . 6941 1
70 . 1 1 8 8 ALA CB C 13 19.14 0.003 . 1 . . . . 8 ALA CB . 6941 1
71 . 1 1 8 8 ALA N N 15 123.84 0.003 . 1 . . . . 8 ALA N . 6941 1
72 . 1 1 9 9 ALA H H 1 8.36 0.012 . 1 . . . . 9 ALA H . 6941 1
73 . 1 1 9 9 ALA HA H 1 4.24 0.012 . 1 . . . . 9 ALA HA . 6941 1
74 . 1 1 9 9 ALA HB1 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1
75 . 1 1 9 9 ALA HB2 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1
76 . 1 1 9 9 ALA HB3 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1
77 . 1 1 9 9 ALA CA C 13 52.54 0.003 . 1 . . . . 9 ALA CA . 6941 1
78 . 1 1 9 9 ALA CB C 13 19.14 0.003 . 1 . . . . 9 ALA CB . 6941 1
79 . 1 1 9 9 ALA N N 15 124.01 0.003 . 1 . . . . 9 ALA N . 6941 1
80 . 1 1 10 10 ORN H H 1 8.51 0.012 . 1 . . . . 10 ORN H . 6941 1
81 . 1 1 10 10 ORN HA H 1 4.31 0.012 . 1 . . . . 10 ORN HA . 6941 1
82 . 1 1 10 10 ORN HB2 H 1 1.87 0.012 . 1 . . . . 10 ORN HB2 . 6941 1
83 . 1 1 10 10 ORN HB3 H 1 1.79 0.012 . 1 . . . . 10 ORN HB3 . 6941 1
84 . 1 1 10 10 ORN HG2 H 1 1.78 0.012 . 2 . . . . 10 ORN HG2 . 6941 1
85 . 1 1 10 10 ORN HG3 H 1 1.78 0.012 . 2 . . . . 10 ORN HG3 . 6941 1
86 . 1 1 10 10 ORN HD2 H 1 3.02 0.012 . 2 . . . . 10 ORN HD2 . 6941 1
87 . 1 1 10 10 ORN HD3 H 1 3.02 0.012 . 2 . . . . 10 ORN HD3 . 6941 1
88 . 1 1 10 10 ORN HZ H 1 7.69 0.012 . 5 . . . . 10 ORN HZ . 6941 1
89 . 1 1 10 10 ORN CA C 13 55.89 0.003 . 1 . . . . 10 ORN CA . 6941 1
90 . 1 1 10 10 ORN CB C 13 30.68 0.003 . 1 . . . . 10 ORN CB . 6941 1
91 . 1 1 10 10 ORN CG C 13 26.13 0.003 . 1 . . . . 10 ORN CG . 6941 1
92 . 1 1 10 10 ORN CD C 13 41.79 0.003 . 1 . . . . 10 ORN CD . 6941 1
93 . 1 1 10 10 ORN N N 15 121.14 0.003 . 1 . . . . 10 ORN N . 6941 1
94 . 1 1 11 11 ORN H H 1 8.63 0.012 . 1 . . . . 11 ORN-NH2 H . 6941 1
95 . 1 1 11 11 ORN HA H 1 4.30 0.012 . 1 . . . . 11 ORN-NH2 HA . 6941 1
96 . 1 1 11 11 ORN HB2 H 1 1.88 0.012 . 1 . . . . 11 ORN-NH2 HB2 . 6941 1
97 . 1 1 11 11 ORN HB3 H 1 1.79 0.012 . 1 . . . . 11 ORN-NH2 HB3 . 6941 1
98 . 1 1 11 11 ORN HG2 H 1 1.73 0.012 . 2 . . . . 11 ORN-NH2 HG2 . 6941 1
99 . 1 1 11 11 ORN HG3 H 1 1.72 0.012 . 2 . . . . 11 ORN-NH2 HG3 . 6941 1
100 . 1 1 11 11 ORN HD2 H 1 3.02 0.012 . 2 . . . . 11 ORN-NH2 HD2 . 6941 1
101 . 1 1 11 11 ORN HD3 H 1 3.02 0.012 . 2 . . . . 11 ORN-NH2 HD3 . 6941 1
102 . 1 1 11 11 ORN HZ H 1 7.69 0.012 . 5 . . . . 11 ORN-NH2 HZ . 6941 1
103 . 1 1 11 11 ORN H1 H 1 7.28 0.012 . 1 . . . . 11 ORN-NH2 H1 . 6941 1
104 . 1 1 11 11 ORN CA C 13 55.89 0.003 . 1 . . . . 11 ORN-NH2 CA . 6941 1
105 . 1 1 11 11 ORN CB C 13 30.68 0.003 . 1 . . . . 11 ORN-NH2 CB . 6941 1
106 . 1 1 11 11 ORN CG C 13 26.13 0.003 . 1 . . . . 11 ORN-NH2 CG . 6941 1
107 . 1 1 11 11 ORN CD C 13 41.79 0.003 . 1 . . . . 11 ORN-NH2 CD . 6941 1
108 . 1 1 11 11 ORN N N 15 125.0 0.003 . 9 . . . . 11 ORN-NH2 N . 6941 1
109 . 1 1 11 11 ORN NH2 N 15 109.45 0.003 . 1 . . . . 11 ORN-NH2 NH2 . 6941 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 7 6941 1
1 19 6941 1
2 88 6941 1
2 102 6941 1
stop_
save_