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 50636
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'Gallium bound C3.15 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
;
Only chemical shifts of the major form are reported, the minor form is briefly discussed
in the publication but the analysis was done considering only the major form.
;
_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' . . . 50636 1
2 '2D 1H-1H NOESY' . . . 50636 1
3 '2D 1H-1H TOCSY' . . . 50636 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 . . 50636 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 ASN HA H 1 4.303 0.002 . 1 . . . . . 1 ASN HA . 50636 1
2 . 1 . 1 1 1 ASN HB2 H 1 2.873 0.005 . 2 . . . . . 1 ASN HB2 . 50636 1
3 . 1 . 1 1 1 ASN HB3 H 1 2.947 0.003 . 2 . . . . . 1 ASN HB3 . 50636 1
4 . 1 . 1 1 1 ASN HD21 H 1 7.010 0.049 . 2 . . . . . 1 ASN HD21 . 50636 1
5 . 1 . 1 1 1 ASN HD22 H 1 7.673 0.000 . 2 . . . . . 1 ASN HD22 . 50636 1
6 . 1 . 1 1 1 ASN CB C 13 37.723 0.003 . 1 . . . . . 1 ASN CB . 50636 1
7 . 1 . 1 2 2 TYR H H 1 8.606 0.001 . 1 . . . . . 2 TYR H . 50636 1
8 . 1 . 1 2 2 TYR HA H 1 4.625 0.001 . 1 . . . . . 2 TYR HA . 50636 1
9 . 1 . 1 2 2 TYR HB2 H 1 2.970 0.003 . 2 . . . . . 2 TYR HB2 . 50636 1
10 . 1 . 1 2 2 TYR HB3 H 1 2.970 0.003 . 2 . . . . . 2 TYR HB3 . 50636 1
11 . 1 . 1 2 2 TYR HD1 H 1 7.109 0.002 . 3 . . . . . 2 TYR HD1 . 50636 1
12 . 1 . 1 2 2 TYR HD2 H 1 7.109 0.002 . 3 . . . . . 2 TYR HD2 . 50636 1
13 . 1 . 1 2 2 TYR HE1 H 1 6.804 0.004 . 3 . . . . . 2 TYR HE1 . 50636 1
14 . 1 . 1 2 2 TYR HE2 H 1 6.804 0.004 . 3 . . . . . 2 TYR HE2 . 50636 1
15 . 1 . 1 2 2 TYR CB C 13 38.915 0.004 . 1 . . . . . 2 TYR CB . 50636 1
16 . 1 . 1 3 3 LEU H H 1 8.139 0.001 . 1 . . . . . 3 LEU H . 50636 1
17 . 1 . 1 3 3 LEU HA H 1 4.564 0.003 . 1 . . . . . 3 LEU HA . 50636 1
18 . 1 . 1 3 3 LEU HB2 H 1 1.472 0.005 . 2 . . . . . 3 LEU HB2 . 50636 1
19 . 1 . 1 3 3 LEU HB3 H 1 1.472 0.005 . 2 . . . . . 3 LEU HB3 . 50636 1
20 . 1 . 1 3 3 LEU HG H 1 1.515 0.002 . 1 . . . . . 3 LEU HG . 50636 1
21 . 1 . 1 3 3 LEU HD11 H 1 0.869 0.009 . 2 . . . . . 3 LEU MD1 . 50636 1
22 . 1 . 1 3 3 LEU HD12 H 1 0.869 0.009 . 2 . . . . . 3 LEU MD1 . 50636 1
23 . 1 . 1 3 3 LEU HD13 H 1 0.869 0.009 . 2 . . . . . 3 LEU MD1 . 50636 1
24 . 1 . 1 3 3 LEU HD21 H 1 0.889 0.009 . 2 . . . . . 3 LEU MD2 . 50636 1
25 . 1 . 1 3 3 LEU HD22 H 1 0.889 0.009 . 2 . . . . . 3 LEU MD2 . 50636 1
26 . 1 . 1 3 3 LEU HD23 H 1 0.889 0.009 . 2 . . . . . 3 LEU MD2 . 50636 1
27 . 1 . 1 3 3 LEU CB C 13 42.330 0.007 . 1 . . . . . 3 LEU CB . 50636 1
28 . 1 . 1 3 3 LEU CG C 13 26.901 0.006 . 1 . . . . . 3 LEU CG . 50636 1
29 . 1 . 1 3 3 LEU CD1 C 13 23.636 0.007 . 2 . . . . . 3 LEU CD1 . 50636 1
30 . 1 . 1 3 3 LEU CD2 C 13 25.140 0.006 . 2 . . . . . 3 LEU CD2 . 50636 1
31 . 1 . 1 4 4 PRO HA H 1 4.283 0.003 . 1 . . . . . 4 PRO HA . 50636 1
32 . 1 . 1 4 4 PRO HB2 H 1 1.790 0.004 . 2 . . . . . 4 PRO HB2 . 50636 1
33 . 1 . 1 4 4 PRO HB3 H 1 2.241 0.003 . 2 . . . . . 4 PRO HB3 . 50636 1
34 . 1 . 1 4 4 PRO HG2 H 1 1.958 0.003 . 2 . . . . . 4 PRO HG2 . 50636 1
35 . 1 . 1 4 4 PRO HG3 H 1 1.958 0.003 . 2 . . . . . 4 PRO HG3 . 50636 1
36 . 1 . 1 4 4 PRO HD2 H 1 3.574 0.004 . 2 . . . . . 4 PRO HD2 . 50636 1
37 . 1 . 1 4 4 PRO HD3 H 1 3.574 0.004 . 2 . . . . . 4 PRO HD3 . 50636 1
38 . 1 . 1 4 4 PRO CB C 13 32.125 0.008 . 1 . . . . . 4 PRO CB . 50636 1
39 . 1 . 1 4 4 PRO CG C 13 27.285 0.008 . 1 . . . . . 4 PRO CG . 50636 1
40 . 1 . 1 4 4 PRO CD C 13 50.537 0.005 . 1 . . . . . 4 PRO CD . 50636 1
41 . 1 . 1 5 5 HIS H H 1 8.546 0.001 . 1 . . . . . 5 HIS H . 50636 1
42 . 1 . 1 5 5 HIS HA H 1 4.620 0.003 . 1 . . . . . 5 HIS HA . 50636 1
43 . 1 . 1 5 5 HIS HB2 H 1 3.216 0.005 . 2 . . . . . 5 HIS HB2 . 50636 1
44 . 1 . 1 5 5 HIS HB3 H 1 3.252 0.003 . 2 . . . . . 5 HIS HB3 . 50636 1
45 . 1 . 1 5 5 HIS HD2 H 1 7.299 0.002 . 1 . . . . . 5 HIS HD2 . 50636 1
46 . 1 . 1 5 5 HIS HE1 H 1 8.605 0.002 . 1 . . . . . 5 HIS HE1 . 50636 1
47 . 1 . 1 5 5 HIS CB C 13 28.792 0.008 . 1 . . . . . 5 HIS CB . 50636 1
48 . 1 . 1 6 6 GLN H H 1 8.414 0.002 . 1 . . . . . 6 GLN H . 50636 1
49 . 1 . 1 6 6 GLN HA H 1 4.378 0.003 . 1 . . . . . 6 GLN HA . 50636 1
50 . 1 . 1 6 6 GLN HB2 H 1 1.971 0.006 . 2 . . . . . 6 GLN HB2 . 50636 1
51 . 1 . 1 6 6 GLN HB3 H 1 2.090 0.006 . 2 . . . . . 6 GLN HB3 . 50636 1
52 . 1 . 1 6 6 GLN HG2 H 1 2.340 0.003 . 2 . . . . . 6 GLN HG2 . 50636 1
53 . 1 . 1 6 6 GLN HG3 H 1 2.340 0.003 . 2 . . . . . 6 GLN HG3 . 50636 1
54 . 1 . 1 6 6 GLN HE21 H 1 6.866 0.000 . 2 . . . . . 6 GLN HE21 . 50636 1
55 . 1 . 1 6 6 GLN HE22 H 1 7.520 0.000 . 2 . . . . . 6 GLN HE22 . 50636 1
56 . 1 . 1 6 6 GLN CB C 13 29.774 0.008 . 1 . . . . . 6 GLN CB . 50636 1
57 . 1 . 1 6 6 GLN CG C 13 33.754 0.005 . 1 . . . . . 6 GLN CG . 50636 1
58 . 1 . 1 7 7 SER H H 1 8.511 0.002 . 1 . . . . . 7 SER H . 50636 1
59 . 1 . 1 7 7 SER HA H 1 4.479 0.002 . 1 . . . . . 7 SER HA . 50636 1
60 . 1 . 1 7 7 SER HB2 H 1 3.860 0.003 . 2 . . . . . 7 SER HB2 . 50636 1
61 . 1 . 1 7 7 SER HB3 H 1 3.899 0.004 . 2 . . . . . 7 SER HB3 . 50636 1
62 . 1 . 1 7 7 SER CB C 13 63.913 0.014 . 1 . . . . . 7 SER CB . 50636 1
63 . 1 . 1 8 8 SER H H 1 8.386 0.003 . 1 . . . . . 8 SER H . 50636 1
64 . 1 . 1 8 8 SER HA H 1 4.507 0.003 . 1 . . . . . 8 SER HA . 50636 1
65 . 1 . 1 8 8 SER HB2 H 1 3.879 0.007 . 2 . . . . . 8 SER HB2 . 50636 1
66 . 1 . 1 8 8 SER HB3 H 1 3.879 0.007 . 2 . . . . . 8 SER HB3 . 50636 1
67 . 1 . 1 8 8 SER CB C 13 63.917 0.008 . 1 . . . . . 8 SER CB . 50636 1
68 . 1 . 1 9 9 SER H H 1 8.329 0.001 . 1 . . . . . 9 SER H . 50636 1
69 . 1 . 1 9 9 SER HA H 1 4.783 0.004 . 1 . . . . . 9 SER HA . 50636 1
70 . 1 . 1 9 9 SER HB2 H 1 3.812 0.003 . 2 . . . . . 9 SER HB2 . 50636 1
71 . 1 . 1 9 9 SER HB3 H 1 3.858 0.003 . 2 . . . . . 9 SER HB3 . 50636 1
72 . 1 . 1 9 9 SER CB C 13 63.465 0.009 . 1 . . . . . 9 SER CB . 50636 1
73 . 1 . 1 10 10 PRO HA H 1 4.467 0.003 . 1 . . . . . 10 PRO HA . 50636 1
74 . 1 . 1 10 10 PRO HB2 H 1 1.934 0.004 . 2 . . . . . 10 PRO HB2 . 50636 1
75 . 1 . 1 10 10 PRO HB3 H 1 2.304 0.004 . 2 . . . . . 10 PRO HB3 . 50636 1
76 . 1 . 1 10 10 PRO HG2 H 1 2.012 0.004 . 2 . . . . . 10 PRO HG2 . 50636 1
77 . 1 . 1 10 10 PRO HG3 H 1 2.012 0.004 . 2 . . . . . 10 PRO HG3 . 50636 1
78 . 1 . 1 10 10 PRO HD2 H 1 3.715 0.004 . 2 . . . . . 10 PRO HD2 . 50636 1
79 . 1 . 1 10 10 PRO HD3 H 1 3.810 0.002 . 2 . . . . . 10 PRO HD3 . 50636 1
80 . 1 . 1 10 10 PRO CB C 13 32.170 0.002 . 1 . . . . . 10 PRO CB . 50636 1
81 . 1 . 1 10 10 PRO CG C 13 27.357 0.002 . 1 . . . . . 10 PRO CG . 50636 1
82 . 1 . 1 10 10 PRO CD C 13 50.832 0.010 . 1 . . . . . 10 PRO CD . 50636 1
83 . 1 . 1 11 11 SER H H 1 8.371 0.002 . 1 . . . . . 11 SER H . 50636 1
84 . 1 . 1 11 11 SER HB2 H 1 3.856 0.003 . 2 . . . . . 11 SER HB2 . 50636 1
85 . 1 . 1 11 11 SER HB3 H 1 3.856 0.003 . 2 . . . . . 11 SER HB3 . 50636 1
86 . 1 . 1 11 11 SER CB C 13 63.902 0.018 . 1 . . . . . 11 SER CB . 50636 1
87 . 1 . 1 12 12 ARG H H 1 8.350 0.005 . 1 . . . . . 12 ARG H . 50636 1
88 . 1 . 1 12 12 ARG HA H 1 4.414 0.005 . 1 . . . . . 12 ARG HA . 50636 1
89 . 1 . 1 12 12 ARG HB2 H 1 1.780 0.003 . 2 . . . . . 12 ARG HB2 . 50636 1
90 . 1 . 1 12 12 ARG HB3 H 1 1.910 0.004 . 2 . . . . . 12 ARG HB3 . 50636 1
91 . 1 . 1 12 12 ARG HG2 H 1 1.644 0.024 . 2 . . . . . 12 ARG HG2 . 50636 1
92 . 1 . 1 12 12 ARG HG3 H 1 1.644 0.024 . 2 . . . . . 12 ARG HG3 . 50636 1
93 . 1 . 1 12 12 ARG HD2 H 1 3.197 0.005 . 2 . . . . . 12 ARG HD2 . 50636 1
94 . 1 . 1 12 12 ARG HD3 H 1 3.197 0.005 . 2 . . . . . 12 ARG HD3 . 50636 1
95 . 1 . 1 12 12 ARG HE H 1 7.177 0.002 . 1 . . . . . 12 ARG HE . 50636 1
96 . 1 . 1 12 12 ARG CB C 13 30.915 0.028 . 1 . . . . . 12 ARG CB . 50636 1
97 . 1 . 1 12 12 ARG CG C 13 27.079 0.007 . 1 . . . . . 12 ARG CG . 50636 1
98 . 1 . 1 12 12 ARG CD C 13 43.364 0.002 . 1 . . . . . 12 ARG CD . 50636 1
99 . 1 . 1 13 13 CYS H H 1 8.255 0.001 . 1 . . . . . 13 CYS H . 50636 1
100 . 1 . 1 13 13 CYS HA H 1 4.591 0.002 . 1 . . . . . 13 CYS HA . 50636 1
101 . 1 . 1 13 13 CYS HB2 H 1 2.996 0.004 . 2 . . . . . 13 CYS HB2 . 50636 1
102 . 1 . 1 13 13 CYS HB3 H 1 3.275 0.003 . 2 . . . . . 13 CYS HB3 . 50636 1
103 . 1 . 1 13 13 CYS CB C 13 41.933 0.015 . 1 . . . . . 13 CYS CB . 50636 1
stop_
save_