Content for NMR-STAR saveframe, "assigned_chem_shift_list_2"
save_assigned_chem_shift_list_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2
_Assigned_chem_shift_list.Entry_ID 15629
_Assigned_chem_shift_list.ID 2
_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 $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err 0.25
_Assigned_chem_shift_list.Chem_shift_15N_err 0.1
_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 'For conformer B PvdI-Ga(III).'
_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-15N HSQC' . . . 15629 2
3 'Off-resonance ROESY' . . . 15629 2
7 '3D HNCO' . . . 15629 2
9 '3D HCCH-COSY' . . . 15629 2
10 '3D HCCH-TOCSY' . . . 15629 2
13 '2D 1H-1H NOESY' . . . 15629 2
17 '2D 1H-1H TOCSY' . . . 15629 2
stop_
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_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 $XEASY . . 15629 2
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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 . 2 1 1 1 CHR H H 1 9.72 0.02 . . . . . . 0 SUC H . 15629 2
2 . 2 1 1 1 CHR HA H 1 2.81 0.02 . . . . . . 0 SUC HA . 15629 2
3 . 2 1 1 1 CHR HB H 1 2.81 0.02 . . . . . . 0 SUC HB . 15629 2
4 . 2 1 1 1 CHR CA C 13 31.40 0.25 . . . . . . 0 SUC CA . 15629 2
5 . 2 1 1 1 CHR CB C 13 30.30 0.25 . . . . . . 0 SUC CB . 15629 2
6 . 2 1 1 1 CHR C C 13 179.30 0.25 . . . . . . 0 SUC C . 15629 2
7 . 2 1 1 1 CHR N N 15 117.95 0.10 . . . . . . 0 SUC N . 15629 2
8 . 2 1 1 1 CHR H4 H 1 6.70 0.02 . . . . . . 0 CHR H4 . 15629 2
9 . 2 1 1 1 CHR H5 H 1 7.72 0.02 . . . . . . 0 CHR H5 . 15629 2
10 . 2 1 1 1 CHR H8 H 1 6.99 0.02 . . . . . . 0 CHR H8 . 15629 2
11 . 2 1 1 1 CHR H11 H 1 5.83 0.02 . . . . . . 0 CHR H11 . 15629 2
12 . 2 1 1 1 CHR H121 H 1 2.63 0.02 . . . . . . 0 CHR H121 . 15629 2
13 . 2 1 1 1 CHR H122 H 1 2.43 0.02 . . . . . . 0 CHR H122 . 15629 2
14 . 2 1 1 1 CHR H131 H 1 3.68 0.02 . . . . . . 0 CHR H131 . 15629 2
15 . 2 1 1 1 CHR H132 H 1 3.44 0.02 . . . . . . 0 CHR H132 . 15629 2
16 . 2 1 1 1 CHR C11 C 13 57.40 0.25 . . . . . . 0 CHR C11 . 15629 2
17 . 2 1 1 1 CHR C12 C 13 23.10 0.25 . . . . . . 0 CHR C12 . 15629 2
18 . 2 1 1 1 CHR C13 C 13 36.20 0.25 . . . . . . 0 CHR C13 . 15629 2
19 . 2 1 2 2 SER H H 1 9.91 0.02 . 1 . . . . 1 SER H . 15629 2
20 . 2 1 2 2 SER HA H 1 4.22 0.02 . 1 . . . . 1 SER HA . 15629 2
21 . 2 1 2 2 SER HB2 H 1 4.06 0.02 . 2 . . . . 1 SER HB2 . 15629 2
22 . 2 1 2 2 SER HB3 H 1 4.06 0.02 . 2 . . . . 1 SER HB3 . 15629 2
23 . 2 1 2 2 SER CA C 13 60.20 0.25 . 1 . . . . 1 SER CA . 15629 2
24 . 2 1 2 2 SER CB C 13 61.90 0.25 . 1 . . . . 1 SER CB . 15629 2
25 . 2 1 2 2 SER C C 13 175.70 0.25 . 1 . . . . 1 SER C . 15629 2
26 . 2 1 2 2 SER N N 15 118.61 0.10 . 1 . . . . 1 SER N . 15629 2
27 . 2 1 3 3 ARG H H 1 8.18 0.02 . 1 . . . . 2 ARG H . 15629 2
28 . 2 1 3 3 ARG HA H 1 4.26 0.02 . 1 . . . . 2 ARG HA . 15629 2
29 . 2 1 3 3 ARG HB2 H 1 1.81 0.02 . 2 . . . . 2 ARG HB2 . 15629 2
30 . 2 1 3 3 ARG HB3 H 1 1.81 0.02 . 2 . . . . 2 ARG HB3 . 15629 2
31 . 2 1 3 3 ARG HG2 H 1 0.92 0.02 . 2 . . . . 2 ARG HG2 . 15629 2
32 . 2 1 3 3 ARG HG3 H 1 0.66 0.02 . 2 . . . . 2 ARG HG3 . 15629 2
33 . 2 1 3 3 ARG HD2 H 1 2.58 0.02 . 2 . . . . 2 ARG HD2 . 15629 2
34 . 2 1 3 3 ARG HD3 H 1 2.19 0.02 . 2 . . . . 2 ARG HD3 . 15629 2
35 . 2 1 3 3 ARG HE H 1 6.55 0.02 . 1 . . . . 2 ARG HE . 15629 2
36 . 2 1 3 3 ARG CA C 13 55.70 0.25 . 1 . . . . 2 ARG CA . 15629 2
37 . 2 1 3 3 ARG CB C 13 29.80 0.25 . 1 . . . . 2 ARG CB . 15629 2
38 . 2 1 3 3 ARG CG C 13 26.50 0.25 . 1 . . . . 2 ARG CG . 15629 2
39 . 2 1 3 3 ARG CD C 13 41.70 0.25 . 1 . . . . 2 ARG CD . 15629 2
40 . 2 1 3 3 ARG CZ C 13 180.80 0.25 . 1 . . . . 2 ARG CZ . 15629 2
41 . 2 1 3 3 ARG C C 13 177.60 0.25 . 1 . . . . 2 ARG C . 15629 2
42 . 2 1 3 3 ARG N N 15 117.63 0.10 . 1 . . . . 2 ARG N . 15629 2
43 . 2 1 3 3 ARG NE N 15 83.93 0.10 . 1 . . . . 2 ARG NE . 15629 2
44 . 2 1 4 4 SER H H 1 8.12 0.02 . 1 . . . . 3 SER H . 15629 2
45 . 2 1 4 4 SER HA H 1 4.05 0.02 . 1 . . . . 3 SER HA . 15629 2
46 . 2 1 4 4 SER HB2 H 1 3.91 0.02 . 2 . . . . 3 SER HB2 . 15629 2
47 . 2 1 4 4 SER HB3 H 1 3.91 0.02 . 2 . . . . 3 SER HB3 . 15629 2
48 . 2 1 4 4 SER CA C 13 59.60 0.25 . 1 . . . . 3 SER CA . 15629 2
49 . 2 1 4 4 SER CB C 13 61.50 0.25 . 1 . . . . 3 SER CB . 15629 2
50 . 2 1 4 4 SER C C 13 175.20 0.25 . 1 . . . . 3 SER C . 15629 2
51 . 2 1 4 4 SER N N 15 114.04 0.10 . 1 . . . . 3 SER N . 15629 2
52 . 2 1 5 5 OHO H H 1 7.61 0.02 . . . . . . 4 OHO H . 15629 2
53 . 2 1 5 5 OHO HA H 1 4.30 0.02 . . . . . . 4 OHO HA . 15629 2
54 . 2 1 5 5 OHO HB2 H 1 1.77 0.02 . . . . . . 4 OHO HB2 . 15629 2
55 . 2 1 5 5 OHO HB3 H 1 1.77 0.02 . . . . . . 4 OHO HB3 . 15629 2
56 . 2 1 5 5 OHO HG2 H 1 2.00 0.02 . . . . . . 4 OHO HG2 . 15629 2
57 . 2 1 5 5 OHO HG3 H 1 1.42 0.02 . . . . . . 4 OHO HG3 . 15629 2
58 . 2 1 5 5 OHO HD2 H 1 3.68 0.02 . . . . . . 4 OHO HD2 . 15629 2
59 . 2 1 5 5 OHO HD3 H 1 3.62 0.02 . . . . . . 4 OHO HD3 . 15629 2
60 . 2 1 5 5 OHO HZ H 1 7.90 0.02 . . . . . . 4 OHO HZ . 15629 2
61 . 2 1 5 5 OHO CA C 13 55.20 0.25 . . . . . . 4 OHO CA . 15629 2
62 . 2 1 5 5 OHO CB C 13 28.20 0.25 . . . . . . 4 OHO CB . 15629 2
63 . 2 1 5 5 OHO CG C 13 23.80 0.25 . . . . . . 4 OHO CG . 15629 2
64 . 2 1 5 5 OHO CD C 13 51.30 0.25 . . . . . . 4 OHO CD . 15629 2
65 . 2 1 5 5 OHO C C 13 177.40 0.25 . . . . . . 4 OHO C . 15629 2
66 . 2 1 5 5 OHO N N 15 117.64 0.10 . . . . . . 4 OHO N . 15629 2
67 . 2 1 6 6 LYS H H 1 8.73 0.02 . 1 . . . . 5 LYS H . 15629 2
68 . 2 1 6 6 LYS HA H 1 4.09 0.02 . 1 . . . . 5 LYS HA . 15629 2
69 . 2 1 6 6 LYS HB2 H 1 1.89 0.02 . 2 . . . . 5 LYS HB2 . 15629 2
70 . 2 1 6 6 LYS HB3 H 1 1.81 0.02 . 2 . . . . 5 LYS HB3 . 15629 2
71 . 2 1 6 6 LYS HG2 H 1 1.30 0.02 . 2 . . . . 5 LYS HG2 . 15629 2
72 . 2 1 6 6 LYS HG3 H 1 1.30 0.02 . 2 . . . . 5 LYS HG3 . 15629 2
73 . 2 1 6 6 LYS HD2 H 1 1.65 0.02 . 2 . . . . 5 LYS HD2 . 15629 2
74 . 2 1 6 6 LYS HD3 H 1 1.59 0.02 . 2 . . . . 5 LYS HD3 . 15629 2
75 . 2 1 6 6 LYS HE2 H 1 3.48 0.02 . 2 . . . . 5 LYS HE2 . 15629 2
76 . 2 1 6 6 LYS HE3 H 1 3.03 0.02 . 2 . . . . 5 LYS HE3 . 15629 2
77 . 2 1 6 6 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2
78 . 2 1 6 6 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2
79 . 2 1 6 6 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2
80 . 2 1 6 6 LYS CA C 13 55.90 0.25 . 1 . . . . 5 LYS CA . 15629 2
81 . 2 1 6 6 LYS CB C 13 31.10 0.25 . 1 . . . . 5 LYS CB . 15629 2
82 . 2 1 6 6 LYS CG C 13 23.30 0.25 . 1 . . . . 5 LYS CG . 15629 2
83 . 2 1 6 6 LYS CD C 13 28.20 0.25 . 1 . . . . 5 LYS CD . 15629 2
84 . 2 1 6 6 LYS CE C 13 40.60 0.25 . 1 . . . . 5 LYS CE . 15629 2
85 . 2 1 6 6 LYS N N 15 123.26 0.10 . 1 . . . . 5 LYS N . 15629 2
86 . 2 1 6 6 LYS NZ N 15 118.45 0.10 . 1 . . . . 5 LYS NZ . 15629 2
87 . 2 1 7 7 OHO H H 1 8.61 0.02 . . . . . . 6 OHO H . 15629 2
88 . 2 1 7 7 OHO HA H 1 4.29 0.02 . . . . . . 6 OHO HA . 15629 2
89 . 2 1 7 7 OHO HB2 H 1 1.92 0.02 . . . . . . 6 OHO HB2 . 15629 2
90 . 2 1 7 7 OHO HB3 H 1 1.92 0.02 . . . . . . 6 OHO HB3 . 15629 2
91 . 2 1 7 7 OHO HG2 H 1 1.40 0.02 . . . . . . 6 OHO HG2 . 15629 2
92 . 2 1 7 7 OHO HG3 H 1 1.40 0.02 . . . . . . 6 OHO HG3 . 15629 2
93 . 2 1 7 7 OHO HD2 H 1 3.67 0.02 . . . . . . 6 OHO HD2 . 15629 2
94 . 2 1 7 7 OHO HD3 H 1 3.62 0.02 . . . . . . 6 OHO HD3 . 15629 2
95 . 2 1 7 7 OHO HZ H 1 7.88 0.02 . . . . . . 6 OHO HZ . 15629 2
96 . 2 1 7 7 OHO CA C 13 55.30 0.25 . . . . . . 6 OHO CA . 15629 2
97 . 2 1 7 7 OHO CB C 13 28.20 0.25 . . . . . . 6 OHO CB . 15629 2
98 . 2 1 7 7 OHO CG C 13 26.10 0.25 . . . . . . 6 OHO CG . 15629 2
99 . 2 1 7 7 OHO CD C 13 52.30 0.25 . . . . . . 6 OHO CD . 15629 2
100 . 2 1 7 7 OHO C C 13 177.50 0.25 . . . . . . 6 OHO C . 15629 2
101 . 2 1 8 8 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 15629 2
102 . 2 1 8 8 THR HA H 1 4.40 0.02 . 1 . . . . 7 THR HA . 15629 2
103 . 2 1 8 8 THR HB H 1 4.55 0.02 . 1 . . . . 7 THR HB . 15629 2
104 . 2 1 8 8 THR HG1 H 1 6.17 0.02 . 1 . . . . 7 THR HG1 . 15629 2
105 . 2 1 8 8 THR HG21 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2
106 . 2 1 8 8 THR HG22 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2
107 . 2 1 8 8 THR HG23 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2
108 . 2 1 8 8 THR CA C 13 61.30 0.25 . 1 . . . . 7 THR CA . 15629 2
109 . 2 1 8 8 THR CB C 13 67.80 0.25 . 1 . . . . 7 THR CB . 15629 2
110 . 2 1 8 8 THR CG2 C 13 20.80 0.25 . 1 . . . . 7 THR CG2 . 15629 2
111 . 2 1 8 8 THR C C 13 175.20 0.25 . 1 . . . . 7 THR C . 15629 2
112 . 2 1 8 8 THR N N 15 109.73 0.10 . 1 . . . . 7 THR N . 15629 2
113 . 2 1 9 9 THR H H 1 7.87 0.02 . 1 . . . . 8 THR H . 15629 2
114 . 2 1 9 9 THR HA H 1 4.36 0.02 . 1 . . . . 8 THR HA . 15629 2
115 . 2 1 9 9 THR HB H 1 4.46 0.02 . 1 . . . . 8 THR HB . 15629 2
116 . 2 1 9 9 THR HG1 H 1 5.85 0.02 . 1 . . . . 8 THR HG1 . 15629 2
117 . 2 1 9 9 THR HG21 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2
118 . 2 1 9 9 THR HG22 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2
119 . 2 1 9 9 THR HG23 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2
120 . 2 1 9 9 THR CA C 13 60.10 0.25 . 1 . . . . 8 THR CA . 15629 2
121 . 2 1 9 9 THR CB C 13 67.50 0.25 . 1 . . . . 8 THR CB . 15629 2
122 . 2 1 9 9 THR CG2 C 13 20.60 0.25 . 1 . . . . 8 THR CG2 . 15629 2
123 . 2 1 9 9 THR C C 13 174.70 0.25 . 1 . . . . 8 THR C . 15629 2
124 . 2 1 9 9 THR N N 15 110.59 0.10 . 1 . . . . 8 THR N . 15629 2
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save_