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 50399
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'peptide in H2O'
_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
2 '2D 1H-1H TOCSY' . . . 50399 1
3 '2D 1H-13C HMQC' . . . 50399 1
4 '2D 1H-15N HSQC' . . . 50399 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
3 $software_3 . . 50399 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 2 2 LYS H H 1 8.340 0.000 . 1 . . . . . 38 LYS H . 50399 1
2 . 1 . 1 2 2 LYS HA H 1 4.259 0.000 . 1 . . . . . 38 LYS HA . 50399 1
3 . 1 . 1 2 2 LYS HB2 H 1 1.771 0.000 . 2 . . . . . 38 LYS HB2 . 50399 1
4 . 1 . 1 2 2 LYS HB3 H 1 1.722 0.001 . 2 . . . . . 38 LYS HB3 . 50399 1
5 . 1 . 1 2 2 LYS HG2 H 1 1.428 0.002 . 1 . . . . . 38 LYS HG2 . 50399 1
6 . 1 . 1 2 2 LYS HG3 H 1 1.428 0.002 . 1 . . . . . 38 LYS HG3 . 50399 1
7 . 1 . 1 2 2 LYS HD2 H 1 1.664 0.000 . 1 . . . . . 38 LYS HD2 . 50399 1
8 . 1 . 1 2 2 LYS HD3 H 1 1.664 0.000 . 1 . . . . . 38 LYS HD3 . 50399 1
9 . 1 . 1 2 2 LYS HE2 H 1 2.993 0.004 . 1 . . . . . 38 LYS HE2 . 50399 1
10 . 1 . 1 2 2 LYS HE3 H 1 2.993 0.004 . 1 . . . . . 38 LYS HE3 . 50399 1
11 . 1 . 1 2 2 LYS CA C 13 56.394 0.001 . 1 . . . . . 38 LYS CA . 50399 1
12 . 1 . 1 2 2 LYS CB C 13 33.281 0.000 . 1 . . . . . 38 LYS CB . 50399 1
13 . 1 . 1 2 2 LYS CG C 13 24.760 0.000 . 1 . . . . . 38 LYS CG . 50399 1
14 . 1 . 1 2 2 LYS CD C 13 29.152 0.000 . 1 . . . . . 38 LYS CD . 50399 1
15 . 1 . 1 2 2 LYS CE C 13 42.108 0.000 . 1 . . . . . 38 LYS CE . 50399 1
16 . 1 . 1 2 2 LYS N N 15 127.352 0.000 . 1 . . . . . 38 LYS N . 50399 1
17 . 1 . 1 3 3 LYS H H 1 8.578 0.001 . 1 . . . . . 39 LYS H . 50399 1
18 . 1 . 1 3 3 LYS HA H 1 4.299 0.001 . 1 . . . . . 39 LYS HA . 50399 1
19 . 1 . 1 3 3 LYS HB2 H 1 1.844 0.001 . 2 . . . . . 39 LYS HB2 . 50399 1
20 . 1 . 1 3 3 LYS HB3 H 1 1.766 0.003 . 2 . . . . . 39 LYS HB3 . 50399 1
21 . 1 . 1 3 3 LYS HG2 H 1 1.460 0.000 . 1 . . . . . 39 LYS HG2 . 50399 1
22 . 1 . 1 3 3 LYS HG3 H 1 1.460 0.000 . 1 . . . . . 39 LYS HG3 . 50399 1
23 . 1 . 1 3 3 LYS HD2 H 1 1.684 0.002 . 1 . . . . . 39 LYS HD2 . 50399 1
24 . 1 . 1 3 3 LYS HD3 H 1 1.684 0.002 . 1 . . . . . 39 LYS HD3 . 50399 1
25 . 1 . 1 3 3 LYS HE2 H 1 2.996 0.000 . 2 . . . . . 39 LYS HE2 . 50399 1
26 . 1 . 1 3 3 LYS HE3 H 1 3.000 0.003 . 2 . . . . . 39 LYS HE3 . 50399 1
27 . 1 . 1 3 3 LYS CA C 13 56.294 0.007 . 1 . . . . . 39 LYS CA . 50399 1
28 . 1 . 1 3 3 LYS CB C 13 33.108 0.001 . 1 . . . . . 39 LYS CB . 50399 1
29 . 1 . 1 3 3 LYS CG C 13 24.747 0.003 . 1 . . . . . 39 LYS CG . 50399 1
30 . 1 . 1 3 3 LYS CD C 13 29.036 0.000 . 1 . . . . . 39 LYS CD . 50399 1
31 . 1 . 1 3 3 LYS CE C 13 42.108 0.000 . 1 . . . . . 39 LYS CE . 50399 1
32 . 1 . 1 3 3 LYS N N 15 124.146 0.000 . 1 . . . . . 39 LYS N . 50399 1
33 . 1 . 1 4 4 ALA H H 1 8.542 0.001 . 1 . . . . . 40 ALA H . 50399 1
34 . 1 . 1 4 4 ALA HA H 1 4.250 0.000 . 1 . . . . . 40 ALA HA . 50399 1
35 . 1 . 1 4 4 ALA HB1 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB1 . 50399 1
36 . 1 . 1 4 4 ALA HB2 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB2 . 50399 1
37 . 1 . 1 4 4 ALA HB3 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB3 . 50399 1
38 . 1 . 1 4 4 ALA CA C 13 53.028 0.011 . 1 . . . . . 40 ALA CA . 50399 1
39 . 1 . 1 4 4 ALA CB C 13 18.996 0.000 . 1 . . . . . 40 ALA CB . 50399 1
40 . 1 . 1 4 4 ALA N N 15 125.736 0.000 . 1 . . . . . 40 ALA N . 50399 1
41 . 1 . 1 5 5 ASP H H 1 8.367 0.001 . 1 . . . . . 41 ASP H . 50399 1
42 . 1 . 1 5 5 ASP HA H 1 4.546 0.001 . 1 . . . . . 41 ASP HA . 50399 1
43 . 1 . 1 5 5 ASP HB2 H 1 2.693 0.004 . 2 . . . . . 41 ASP HB2 . 50399 1
44 . 1 . 1 5 5 ASP HB3 H 1 2.642 0.002 . 2 . . . . . 41 ASP HB3 . 50399 1
45 . 1 . 1 5 5 ASP CA C 13 54.598 0.019 . 1 . . . . . 41 ASP CA . 50399 1
46 . 1 . 1 5 5 ASP CB C 13 40.910 0.007 . 1 . . . . . 41 ASP CB . 50399 1
47 . 1 . 1 5 5 ASP N N 15 119.342 0.000 . 1 . . . . . 41 ASP N . 50399 1
48 . 1 . 1 6 6 GLU H H 1 8.346 0.001 . 1 . . . . . 42 GLU H . 50399 1
49 . 1 . 1 6 6 GLU HA H 1 4.227 0.001 . 1 . . . . . 42 GLU HA . 50399 1
50 . 1 . 1 6 6 GLU HB2 H 1 2.067 0.001 . 2 . . . . . 42 GLU HB2 . 50399 1
51 . 1 . 1 6 6 GLU HB3 H 1 1.979 0.002 . 2 . . . . . 42 GLU HB3 . 50399 1
52 . 1 . 1 6 6 GLU HG2 H 1 2.297 0.001 . 2 . . . . . 42 GLU HG2 . 50399 1
53 . 1 . 1 6 6 GLU HG3 H 1 2.243 0.001 . 2 . . . . . 42 GLU HG3 . 50399 1
54 . 1 . 1 6 6 GLU CA C 13 57.116 0.017 . 1 . . . . . 42 GLU CA . 50399 1
55 . 1 . 1 6 6 GLU CB C 13 30.179 0.008 . 1 . . . . . 42 GLU CB . 50399 1
56 . 1 . 1 6 6 GLU CG C 13 36.384 0.012 . 1 . . . . . 42 GLU CG . 50399 1
57 . 1 . 1 6 6 GLU N N 15 121.507 0.000 . 1 . . . . . 42 GLU N . 50399 1
58 . 1 . 1 7 7 GLN H H 1 8.440 0.001 . 1 . . . . . 43 GLN H . 50399 1
59 . 1 . 1 7 7 GLN HA H 1 4.263 0.000 . 1 . . . . . 43 GLN HA . 50399 1
60 . 1 . 1 7 7 GLN HB2 H 1 2.119 0.011 . 2 . . . . . 43 GLN HB2 . 50399 1
61 . 1 . 1 7 7 GLN HB3 H 1 2.029 0.001 . 2 . . . . . 43 GLN HB3 . 50399 1
62 . 1 . 1 7 7 GLN HG2 H 1 2.376 0.000 . 1 . . . . . 43 GLN HG2 . 50399 1
63 . 1 . 1 7 7 GLN HG3 H 1 2.376 0.000 . 1 . . . . . 43 GLN HG3 . 50399 1
64 . 1 . 1 7 7 GLN CA C 13 56.470 0.002 . 1 . . . . . 43 GLN CA . 50399 1
65 . 1 . 1 7 7 GLN CB C 13 29.318 0.000 . 1 . . . . . 43 GLN CB . 50399 1
66 . 1 . 1 7 7 GLN CG C 13 34.010 0.000 . 1 . . . . . 43 GLN CG . 50399 1
67 . 1 . 1 7 7 GLN N N 15 120.797 0.000 . 1 . . . . . 43 GLN N . 50399 1
68 . 1 . 1 8 8 GLN H H 1 8.385 0.000 . 1 . . . . . 44 GLN H . 50399 1
69 . 1 . 1 8 8 GLN HA H 1 4.265 0.001 . 1 . . . . . 44 GLN HA . 50399 1
70 . 1 . 1 8 8 GLN HB2 H 1 2.144 0.000 . 2 . . . . . 44 GLN HB2 . 50399 1
71 . 1 . 1 8 8 GLN HB3 H 1 2.018 0.002 . 2 . . . . . 44 GLN HB3 . 50399 1
72 . 1 . 1 8 8 GLN HG2 H 1 2.405 0.002 . 1 . . . . . 44 GLN HG2 . 50399 1
73 . 1 . 1 8 8 GLN HG3 H 1 2.405 0.002 . 1 . . . . . 44 GLN HG3 . 50399 1
74 . 1 . 1 8 8 GLN CA C 13 56.262 0.002 . 1 . . . . . 44 GLN CA . 50399 1
75 . 1 . 1 8 8 GLN CB C 13 29.228 0.006 . 1 . . . . . 44 GLN CB . 50399 1
76 . 1 . 1 8 8 GLN CG C 13 33.816 0.000 . 1 . . . . . 44 GLN CG . 50399 1
77 . 1 . 1 8 8 GLN N N 15 120.855 0.000 . 1 . . . . . 44 GLN N . 50399 1
78 . 1 . 1 9 9 ALA H H 1 8.360 0.000 . 1 . . . . . 45 ALA H . 50399 1
79 . 1 . 1 9 9 ALA HA H 1 4.201 0.000 . 1 . . . . . 45 ALA HA . 50399 1
80 . 1 . 1 9 9 ALA HB1 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB1 . 50399 1
81 . 1 . 1 9 9 ALA HB2 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB2 . 50399 1
82 . 1 . 1 9 9 ALA HB3 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB3 . 50399 1
83 . 1 . 1 9 9 ALA CA C 13 53.262 0.024 . 1 . . . . . 45 ALA CA . 50399 1
84 . 1 . 1 9 9 ALA CB C 13 18.927 0.000 . 1 . . . . . 45 ALA CB . 50399 1
85 . 1 . 1 9 9 ALA N N 15 124.828 0.000 . 1 . . . . . 45 ALA N . 50399 1
86 . 1 . 1 10 10 GLN H H 1 8.330 0.000 . 1 . . . . . 46 GLN H . 50399 1
87 . 1 . 1 10 10 GLN HA H 1 4.197 0.002 . 1 . . . . . 46 GLN HA . 50399 1
88 . 1 . 1 10 10 GLN HB2 H 1 1.927 0.000 . 1 . . . . . 46 GLN HB2 . 50399 1
89 . 1 . 1 10 10 GLN HB3 H 1 1.927 0.000 . 1 . . . . . 46 GLN HB3 . 50399 1
90 . 1 . 1 10 10 GLN HG2 H 1 2.224 0.002 . 2 . . . . . 46 GLN HG2 . 50399 1
91 . 1 . 1 10 10 GLN HG3 H 1 2.173 0.000 . 2 . . . . . 46 GLN HG3 . 50399 1
92 . 1 . 1 10 10 GLN CA C 13 56.335 0.023 . 1 . . . . . 46 GLN CA . 50399 1
93 . 1 . 1 10 10 GLN CB C 13 29.138 0.008 . 1 . . . . . 46 GLN CB . 50399 1
94 . 1 . 1 10 10 GLN CG C 13 33.596 0.000 . 1 . . . . . 46 GLN CG . 50399 1
95 . 1 . 1 10 10 GLN N N 15 118.649 0.000 . 1 . . . . . 46 GLN N . 50399 1
96 . 1 . 1 11 11 PHE H H 1 8.177 0.001 . 1 . . . . . 47 PHE H . 50399 1
97 . 1 . 1 11 11 PHE HA H 1 4.608 0.000 . 1 . . . . . 47 PHE HA . 50399 1
98 . 1 . 1 11 11 PHE HB2 H 1 3.155 0.003 . 2 . . . . . 47 PHE HB2 . 50399 1
99 . 1 . 1 11 11 PHE HB3 H 1 3.052 0.004 . 2 . . . . . 47 PHE HB3 . 50399 1
100 . 1 . 1 11 11 PHE HD1 H 1 7.247 0.000 . 1 . . . . . 47 PHE HD1 . 50399 1
101 . 1 . 1 11 11 PHE HD2 H 1 7.247 0.000 . 1 . . . . . 47 PHE HD2 . 50399 1
102 . 1 . 1 11 11 PHE HE1 H 1 7.332 0.000 . 1 . . . . . 47 PHE HE1 . 50399 1
103 . 1 . 1 11 11 PHE HE2 H 1 7.332 0.000 . 1 . . . . . 47 PHE HE2 . 50399 1
104 . 1 . 1 11 11 PHE CA C 13 57.910 0.004 . 1 . . . . . 47 PHE CA . 50399 1
105 . 1 . 1 11 11 PHE CB C 13 39.369 0.001 . 1 . . . . . 47 PHE CB . 50399 1
106 . 1 . 1 11 11 PHE N N 15 120.881 0.000 . 1 . . . . . 47 PHE N . 50399 1
107 . 1 . 1 12 12 ARG H H 1 8.127 0.001 . 1 . . . . . 48 ARG H . 50399 1
108 . 1 . 1 12 12 ARG HA H 1 4.265 0.001 . 1 . . . . . 48 ARG HA . 50399 1
109 . 1 . 1 12 12 ARG HB2 H 1 1.791 0.000 . 2 . . . . . 48 ARG HB2 . 50399 1
110 . 1 . 1 12 12 ARG HB3 H 1 1.714 0.002 . 2 . . . . . 48 ARG HB3 . 50399 1
111 . 1 . 1 12 12 ARG HG2 H 1 1.565 0.001 . 1 . . . . . 48 ARG HG2 . 50399 1
112 . 1 . 1 12 12 ARG HG3 H 1 1.565 0.001 . 1 . . . . . 48 ARG HG3 . 50399 1
113 . 1 . 1 12 12 ARG HD2 H 1 3.160 0.002 . 2 . . . . . 48 ARG HD2 . 50399 1
114 . 1 . 1 12 12 ARG HD3 H 1 3.200 0.000 . 2 . . . . . 48 ARG HD3 . 50399 1
115 . 1 . 1 12 12 ARG CA C 13 56.050 0.001 . 1 . . . . . 48 ARG CA . 50399 1
116 . 1 . 1 12 12 ARG CB C 13 30.927 0.012 . 1 . . . . . 48 ARG CB . 50399 1
117 . 1 . 1 12 12 ARG CG C 13 27.124 0.000 . 1 . . . . . 48 ARG CG . 50399 1
118 . 1 . 1 12 12 ARG CD C 13 43.377 0.000 . 1 . . . . . 48 ARG CD . 50399 1
119 . 1 . 1 12 12 ARG N N 15 122.980 0.000 . 1 . . . . . 48 ARG N . 50399 1
120 . 1 . 1 13 13 GLN H H 1 8.402 0.000 . 1 . . . . . 49 GLN H . 50399 1
121 . 1 . 1 13 13 GLN HA H 1 4.248 0.000 . 1 . . . . . 49 GLN HA . 50399 1
122 . 1 . 1 13 13 GLN HB2 H 1 2.110 0.007 . 2 . . . . . 49 GLN HB2 . 50399 1
123 . 1 . 1 13 13 GLN HB3 H 1 2.000 0.001 . 2 . . . . . 49 GLN HB3 . 50399 1
124 . 1 . 1 13 13 GLN HG2 H 1 2.394 0.003 . 1 . . . . . 49 GLN HG2 . 50399 1
125 . 1 . 1 13 13 GLN HG3 H 1 2.394 0.003 . 1 . . . . . 49 GLN HG3 . 50399 1
126 . 1 . 1 13 13 GLN CA C 13 55.849 0.022 . 1 . . . . . 49 GLN CA . 50399 1
127 . 1 . 1 13 13 GLN CB C 13 29.522 0.000 . 1 . . . . . 49 GLN CB . 50399 1
128 . 1 . 1 13 13 GLN CG C 13 33.704 0.000 . 1 . . . . . 49 GLN CG . 50399 1
129 . 1 . 1 13 13 GLN N N 15 122.037 0.000 . 1 . . . . . 49 GLN N . 50399 1
130 . 1 . 1 14 14 ALA H H 1 8.427 0.000 . 1 . . . . . 50 ALA H . 50399 1
131 . 1 . 1 14 14 ALA HA H 1 4.254 0.000 . 1 . . . . . 50 ALA HA . 50399 1
132 . 1 . 1 14 14 ALA HB1 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB1 . 50399 1
133 . 1 . 1 14 14 ALA HB2 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB2 . 50399 1
134 . 1 . 1 14 14 ALA HB3 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB3 . 50399 1
135 . 1 . 1 14 14 ALA CA C 13 52.454 0.001 . 1 . . . . . 50 ALA CA . 50399 1
136 . 1 . 1 14 14 ALA CB C 13 19.438 0.023 . 1 . . . . . 50 ALA CB . 50399 1
137 . 1 . 1 14 14 ALA N N 15 126.376 0.000 . 1 . . . . . 50 ALA N . 50399 1
stop_
save_