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 50635
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'Gallium free 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' . . . 50635 1
2 '2D 1H-1H NOESY' . . . 50635 1
3 '2D 1H-1H TOCSY' . . . 50635 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 . . 50635 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 4.314 0.006 . 1 . . . . . 1 ASN HA . 50635 1
2 . 1 . 1 1 1 ASN HB2 H 1 2.888 0.008 . 2 . . . . . 1 ASN HB2 . 50635 1
3 . 1 . 1 1 1 ASN HB3 H 1 2.953 0.006 . 2 . . . . . 1 ASN HB3 . 50635 1
4 . 1 . 1 1 1 ASN HD21 H 1 6.994 0.002 . 2 . . . . . 1 ASN HD21 . 50635 1
5 . 1 . 1 1 1 ASN HD22 H 1 7.684 0.002 . 2 . . . . . 1 ASN HD22 . 50635 1
6 . 1 . 1 1 1 ASN CB C 13 37.847 0.025 . 1 . . . . . 1 ASN CB . 50635 1
7 . 1 . 1 2 2 TYR H H 1 8.612 0.002 . 1 . . . . . 2 TYR H . 50635 1
8 . 1 . 1 2 2 TYR HA H 1 4.642 0.005 . 1 . . . . . 2 TYR HA . 50635 1
9 . 1 . 1 2 2 TYR HB2 H 1 2.988 0.004 . 2 . . . . . 2 TYR HB2 . 50635 1
10 . 1 . 1 2 2 TYR HB3 H 1 2.988 0.004 . 2 . . . . . 2 TYR HB3 . 50635 1
11 . 1 . 1 2 2 TYR HD1 H 1 7.126 0.005 . 3 . . . . . 2 TYR HD1 . 50635 1
12 . 1 . 1 2 2 TYR HD2 H 1 7.126 0.005 . 3 . . . . . 2 TYR HD2 . 50635 1
13 . 1 . 1 2 2 TYR HE1 H 1 6.822 0.006 . 3 . . . . . 2 TYR HE1 . 50635 1
14 . 1 . 1 2 2 TYR HE2 H 1 6.822 0.006 . 3 . . . . . 2 TYR HE2 . 50635 1
15 . 1 . 1 2 2 TYR CB C 13 38.931 0.006 . 1 . . . . . 2 TYR CB . 50635 1
16 . 1 . 1 3 3 LEU H H 1 8.145 0.002 . 1 . . . . . 3 LEU H . 50635 1
17 . 1 . 1 3 3 LEU HA H 1 4.577 0.004 . 1 . . . . . 3 LEU HA . 50635 1
18 . 1 . 1 3 3 LEU HB2 H 1 1.476 0.032 . 2 . . . . . 3 LEU HB2 . 50635 1
19 . 1 . 1 3 3 LEU HB3 H 1 1.476 0.032 . 2 . . . . . 3 LEU HB3 . 50635 1
20 . 1 . 1 3 3 LEU HG H 1 1.529 0.013 . 1 . . . . . 3 LEU HG . 50635 1
21 . 1 . 1 3 3 LEU HD11 H 1 0.881 0.003 . 2 . . . . . 3 LEU MD1 . 50635 1
22 . 1 . 1 3 3 LEU HD12 H 1 0.881 0.003 . 2 . . . . . 3 LEU MD1 . 50635 1
23 . 1 . 1 3 3 LEU HD13 H 1 0.881 0.003 . 2 . . . . . 3 LEU MD1 . 50635 1
24 . 1 . 1 3 3 LEU HD21 H 1 0.909 0.008 . 2 . . . . . 3 LEU MD2 . 50635 1
25 . 1 . 1 3 3 LEU HD22 H 1 0.909 0.008 . 2 . . . . . 3 LEU MD2 . 50635 1
26 . 1 . 1 3 3 LEU HD23 H 1 0.909 0.008 . 2 . . . . . 3 LEU MD2 . 50635 1
27 . 1 . 1 3 3 LEU CB C 13 42.337 0.006 . 1 . . . . . 3 LEU CB . 50635 1
28 . 1 . 1 3 3 LEU CG C 13 26.921 0.013 . 1 . . . . . 3 LEU CG . 50635 1
29 . 1 . 1 3 3 LEU CD1 C 13 23.655 0.007 . 2 . . . . . 3 LEU CD1 . 50635 1
30 . 1 . 1 3 3 LEU CD2 C 13 25.183 0.005 . 2 . . . . . 3 LEU CD2 . 50635 1
31 . 1 . 1 4 4 PRO HA H 1 4.298 0.004 . 1 . . . . . 4 PRO HA . 50635 1
32 . 1 . 1 4 4 PRO HB2 H 1 1.803 0.003 . 2 . . . . . 4 PRO HB2 . 50635 1
33 . 1 . 1 4 4 PRO HB3 H 1 2.258 0.004 . 2 . . . . . 4 PRO HB3 . 50635 1
34 . 1 . 1 4 4 PRO HG2 H 1 1.972 0.004 . 2 . . . . . 4 PRO HG2 . 50635 1
35 . 1 . 1 4 4 PRO HG3 H 1 1.972 0.004 . 2 . . . . . 4 PRO HG3 . 50635 1
36 . 1 . 1 4 4 PRO HD2 H 1 3.588 0.005 . 2 . . . . . 4 PRO HD2 . 50635 1
37 . 1 . 1 4 4 PRO HD3 H 1 3.588 0.005 . 2 . . . . . 4 PRO HD3 . 50635 1
38 . 1 . 1 4 4 PRO CB C 13 32.144 0.005 . 1 . . . . . 4 PRO CB . 50635 1
39 . 1 . 1 4 4 PRO CG C 13 27.317 0.008 . 1 . . . . . 4 PRO CG . 50635 1
40 . 1 . 1 4 4 PRO CD C 13 50.546 0.007 . 1 . . . . . 4 PRO CD . 50635 1
41 . 1 . 1 5 5 HIS H H 1 8.540 0.004 . 1 . . . . . 5 HIS H . 50635 1
42 . 1 . 1 5 5 HIS HA H 1 4.637 0.004 . 1 . . . . . 5 HIS HA . 50635 1
43 . 1 . 1 5 5 HIS HB2 H 1 3.235 0.006 . 2 . . . . . 5 HIS HB2 . 50635 1
44 . 1 . 1 5 5 HIS HB3 H 1 3.272 0.009 . 2 . . . . . 5 HIS HB3 . 50635 1
45 . 1 . 1 5 5 HIS HD2 H 1 7.313 0.006 . 1 . . . . . 5 HIS HD2 . 50635 1
46 . 1 . 1 5 5 HIS HE1 H 1 8.609 0.000 . 1 . . . . . 5 HIS HE1 . 50635 1
47 . 1 . 1 5 5 HIS CB C 13 28.884 0.025 . 1 . . . . . 5 HIS CB . 50635 1
48 . 1 . 1 6 6 GLN H H 1 8.409 0.005 . 1 . . . . . 6 GLN H . 50635 1
49 . 1 . 1 6 6 GLN HA H 1 4.393 0.004 . 1 . . . . . 6 GLN HA . 50635 1
50 . 1 . 1 6 6 GLN HB2 H 1 1.989 0.005 . 2 . . . . . 6 GLN HB2 . 50635 1
51 . 1 . 1 6 6 GLN HB3 H 1 2.110 0.005 . 2 . . . . . 6 GLN HB3 . 50635 1
52 . 1 . 1 6 6 GLN HG2 H 1 2.354 0.005 . 2 . . . . . 6 GLN HG2 . 50635 1
53 . 1 . 1 6 6 GLN HG3 H 1 2.354 0.005 . 2 . . . . . 6 GLN HG3 . 50635 1
54 . 1 . 1 6 6 GLN HE21 H 1 6.879 0.001 . 2 . . . . . 6 GLN HE21 . 50635 1
55 . 1 . 1 6 6 GLN HE22 H 1 7.534 0.001 . 2 . . . . . 6 GLN HE22 . 50635 1
56 . 1 . 1 6 6 GLN CB C 13 29.779 0.009 . 1 . . . . . 6 GLN CB . 50635 1
57 . 1 . 1 6 6 GLN CG C 13 33.793 0.009 . 1 . . . . . 6 GLN CG . 50635 1
58 . 1 . 1 7 7 SER H H 1 8.509 0.002 . 1 . . . . . 7 SER H . 50635 1
59 . 1 . 1 7 7 SER HA H 1 4.495 0.003 . 1 . . . . . 7 SER HA . 50635 1
60 . 1 . 1 7 7 SER HB2 H 1 3.876 0.003 . 2 . . . . . 7 SER HB2 . 50635 1
61 . 1 . 1 7 7 SER HB3 H 1 3.917 0.006 . 2 . . . . . 7 SER HB3 . 50635 1
62 . 1 . 1 7 7 SER CB C 13 63.929 0.006 . 1 . . . . . 7 SER CB . 50635 1
63 . 1 . 1 8 8 SER H H 1 8.393 0.002 . 1 . . . . . 8 SER H . 50635 1
64 . 1 . 1 8 8 SER HA H 1 4.521 0.005 . 1 . . . . . 8 SER HA . 50635 1
65 . 1 . 1 8 8 SER HB2 H 1 3.894 0.006 . 2 . . . . . 8 SER HB2 . 50635 1
66 . 1 . 1 8 8 SER HB3 H 1 3.894 0.006 . 2 . . . . . 8 SER HB3 . 50635 1
67 . 1 . 1 8 8 SER CB C 13 63.929 0.009 . 1 . . . . . 8 SER CB . 50635 1
68 . 1 . 1 9 9 SER H H 1 8.330 0.002 . 1 . . . . . 9 SER H . 50635 1
69 . 1 . 1 9 9 SER HA H 1 4.794 0.008 . 1 . . . . . 9 SER HA . 50635 1
70 . 1 . 1 9 9 SER HB2 H 1 3.829 0.007 . 2 . . . . . 9 SER HB2 . 50635 1
71 . 1 . 1 9 9 SER HB3 H 1 3.874 0.003 . 2 . . . . . 9 SER HB3 . 50635 1
72 . 1 . 1 9 9 SER CB C 13 63.483 0.009 . 1 . . . . . 9 SER CB . 50635 1
73 . 1 . 1 10 10 PRO HA H 1 4.483 0.003 . 1 . . . . . 10 PRO HA . 50635 1
74 . 1 . 1 10 10 PRO HB2 H 1 1.948 0.007 . 2 . . . . . 10 PRO HB2 . 50635 1
75 . 1 . 1 10 10 PRO HB3 H 1 2.321 0.005 . 2 . . . . . 10 PRO HB3 . 50635 1
76 . 1 . 1 10 10 PRO HG2 H 1 2.027 0.007 . 2 . . . . . 10 PRO HG2 . 50635 1
77 . 1 . 1 10 10 PRO HG3 H 1 2.027 0.007 . 2 . . . . . 10 PRO HG3 . 50635 1
78 . 1 . 1 10 10 PRO HD2 H 1 3.732 0.006 . 2 . . . . . 10 PRO HD2 . 50635 1
79 . 1 . 1 10 10 PRO HD3 H 1 3.822 0.007 . 2 . . . . . 10 PRO HD3 . 50635 1
80 . 1 . 1 10 10 PRO CB C 13 32.206 0.008 . 1 . . . . . 10 PRO CB . 50635 1
81 . 1 . 1 10 10 PRO CG C 13 27.377 0.006 . 1 . . . . . 10 PRO CG . 50635 1
82 . 1 . 1 10 10 PRO CD C 13 50.843 0.009 . 1 . . . . . 10 PRO CD . 50635 1
83 . 1 . 1 11 11 SER H H 1 8.386 0.002 . 1 . . . . . 11 SER H . 50635 1
84 . 1 . 1 11 11 SER HB2 H 1 3.874 0.002 . 2 . . . . . 11 SER HB2 . 50635 1
85 . 1 . 1 11 11 SER HB3 H 1 3.874 0.002 . 2 . . . . . 11 SER HB3 . 50635 1
86 . 1 . 1 11 11 SER CB C 13 63.920 0.000 . 1 . . . . . 11 SER CB . 50635 1
87 . 1 . 1 12 12 ARG H H 1 8.392 0.012 . 1 . . . . . 12 ARG H . 50635 1
88 . 1 . 1 12 12 ARG HA H 1 4.426 0.007 . 1 . . . . . 12 ARG HA . 50635 1
89 . 1 . 1 12 12 ARG HB2 H 1 1.794 0.005 . 2 . . . . . 12 ARG HB2 . 50635 1
90 . 1 . 1 12 12 ARG HB3 H 1 1.934 0.005 . 2 . . . . . 12 ARG HB3 . 50635 1
91 . 1 . 1 12 12 ARG HG2 H 1 1.654 0.007 . 2 . . . . . 12 ARG HG2 . 50635 1
92 . 1 . 1 12 12 ARG HG3 H 1 1.654 0.007 . 2 . . . . . 12 ARG HG3 . 50635 1
93 . 1 . 1 12 12 ARG HD2 H 1 3.215 0.008 . 2 . . . . . 12 ARG HD2 . 50635 1
94 . 1 . 1 12 12 ARG HD3 H 1 3.215 0.008 . 2 . . . . . 12 ARG HD3 . 50635 1
95 . 1 . 1 12 12 ARG HE H 1 7.192 0.005 . 1 . . . . . 12 ARG HE . 50635 1
96 . 1 . 1 12 12 ARG CB C 13 30.922 0.049 . 1 . . . . . 12 ARG CB . 50635 1
97 . 1 . 1 12 12 ARG CG C 13 27.127 0.021 . 1 . . . . . 12 ARG CG . 50635 1
98 . 1 . 1 12 12 ARG CD C 13 43.397 0.001 . 1 . . . . . 12 ARG CD . 50635 1
99 . 1 . 1 13 13 CYS H H 1 8.070 0.003 . 1 . . . . . 13 CYS H . 50635 1
100 . 1 . 1 13 13 CYS HA H 1 4.476 0.005 . 1 . . . . . 13 CYS HA . 50635 1
101 . 1 . 1 13 13 CYS HB2 H 1 2.983 0.004 . 2 . . . . . 13 CYS HB2 . 50635 1
102 . 1 . 1 13 13 CYS HB3 H 1 3.250 0.005 . 2 . . . . . 13 CYS HB3 . 50635 1
103 . 1 . 1 13 13 CYS CB C 13 42.662 0.024 . 1 . . . . . 13 CYS CB . 50635 1
stop_
save_