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 51568
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name L3E_chemshifts
_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
1 '3D HNCO' . . . 51568 1
2 '3D HN(CA)CO' . . . 51568 1
3 '3D HN(CO)CA' . . . 51568 1
4 '3D HNCA' . . . 51568 1
5 '3D HN(CO)CACB' . . . 51568 1
6 '2D CACO' . . . 51568 1
7 '2D CON' . . . 51568 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_1 . . 51568 1
2 $software_2 . . 51568 1
3 $software_3 . . 51568 1
4 $software_4 . . 51568 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 3 3 PRO C C 13 177.514 0.008 . 1 . . . . . 51 PRO C . 51568 1
2 . 1 . 1 3 3 PRO CA C 13 63.331 0.006 . 1 . . . . . 51 PRO CA . 51568 1
3 . 1 . 1 4 4 GLY H H 1 8.695 0.002 . 1 . . . . . 52 GLY H . 51568 1
4 . 1 . 1 4 4 GLY C C 13 174.193 0.019 . 1 . . . . . 52 GLY C . 51568 1
5 . 1 . 1 4 4 GLY CA C 13 45.213 0.068 . 1 . . . . . 52 GLY CA . 51568 1
6 . 1 . 1 4 4 GLY N N 15 110.164 0.007 . 1 . . . . . 52 GLY N . 51568 1
7 . 1 . 1 5 5 ALA H H 1 8.346 0.000 . 1 . . . . . 53 ALA H . 51568 1
8 . 1 . 1 5 5 ALA C C 13 178.525 0.003 . 1 . . . . . 53 ALA C . 51568 1
9 . 1 . 1 5 5 ALA CA C 13 53.131 0.000 . 1 . . . . . 53 ALA CA . 51568 1
10 . 1 . 1 5 5 ALA N N 15 123.845 0.021 . 1 . . . . . 53 ALA N . 51568 1
11 . 1 . 1 6 6 SER H H 1 8.475 0.000 . 1 . . . . . 54 SER H . 51568 1
12 . 1 . 1 6 6 SER C C 13 175.159 0.004 . 1 . . . . . 54 SER C . 51568 1
13 . 1 . 1 6 6 SER CA C 13 58.935 0.000 . 1 . . . . . 54 SER CA . 51568 1
14 . 1 . 1 6 6 SER N N 15 115.158 0.011 . 1 . . . . . 54 SER N . 51568 1
15 . 1 . 1 7 7 LEU H H 1 8.326 0.000 . 1 . . . . . 55 LEU H . 51568 1
16 . 1 . 1 7 7 LEU C C 13 177.978 0.004 . 1 . . . . . 55 LEU C . 51568 1
17 . 1 . 1 7 7 LEU CA C 13 56.134 0.000 . 1 . . . . . 55 LEU CA . 51568 1
18 . 1 . 1 7 7 LEU N N 15 124.922 0.009 . 1 . . . . . 55 LEU N . 51568 1
19 . 1 . 1 8 8 LEU H H 1 8.127 0.000 . 1 . . . . . 56 LEU H . 51568 1
20 . 1 . 1 8 8 LEU C C 13 178.324 0.000 . 1 . . . . . 56 LEU C . 51568 1
21 . 1 . 1 8 8 LEU CA C 13 56.282 0.000 . 1 . . . . . 56 LEU CA . 51568 1
22 . 1 . 1 8 8 LEU N N 15 121.340 0.009 . 1 . . . . . 56 LEU N . 51568 1
23 . 1 . 1 9 9 LEU H H 1 8.085 0.000 . 1 . . . . . 57 LEU H . 51568 1
24 . 1 . 1 9 9 LEU C C 13 178.594 0.002 . 1 . . . . . 57 LEU C . 51568 1
25 . 1 . 1 9 9 LEU CA C 13 56.601 0.000 . 1 . . . . . 57 LEU CA . 51568 1
26 . 1 . 1 9 9 LEU N N 15 121.645 0.000 . 1 . . . . . 57 LEU N . 51568 1
27 . 1 . 1 10 10 GLU H H 1 8.336 0.000 . 1 . . . . . 58 GLU H . 51568 1
28 . 1 . 1 10 10 GLU C C 13 178.120 0.002 . 1 . . . . . 58 GLU C . 51568 1
29 . 1 . 1 10 10 GLU CA C 13 58.221 0.000 . 1 . . . . . 58 GLU CA . 51568 1
30 . 1 . 1 10 10 GLU N N 15 120.496 0.030 . 1 . . . . . 58 GLU N . 51568 1
31 . 1 . 1 11 11 GLN H H 1 8.351 0.000 . 1 . . . . . 59 GLN H . 51568 1
32 . 1 . 1 11 11 GLN C C 13 177.699 0.000 . 1 . . . . . 59 GLN C . 51568 1
33 . 1 . 1 11 11 GLN CA C 13 57.548 0.000 . 1 . . . . . 59 GLN CA . 51568 1
34 . 1 . 1 11 11 GLN N N 15 120.069 0.003 . 1 . . . . . 59 GLN N . 51568 1
35 . 1 . 1 12 12 GLN H H 1 8.406 0.000 . 1 . . . . . 60 GLN H . 51568 1
36 . 1 . 1 12 12 GLN C C 13 177.691 0.000 . 1 . . . . . 60 GLN C . 51568 1
37 . 1 . 1 12 12 GLN CA C 13 57.534 0.000 . 1 . . . . . 60 GLN CA . 51568 1
38 . 1 . 1 12 12 GLN N N 15 120.644 0.007 . 1 . . . . . 60 GLN N . 51568 1
39 . 1 . 1 13 13 GLN H H 1 8.444 0.000 . 1 . . . . . 61 GLN H . 51568 1
40 . 1 . 1 13 13 GLN C C 13 177.562 0.003 . 1 . . . . . 61 GLN C . 51568 1
41 . 1 . 1 13 13 GLN CA C 13 57.467 0.000 . 1 . . . . . 61 GLN CA . 51568 1
42 . 1 . 1 13 13 GLN N N 15 120.511 0.045 . 1 . . . . . 61 GLN N . 51568 1
43 . 1 . 1 14 14 GLN H H 1 8.363 0.000 . 1 . . . . . 62 GLN H . 51568 1
44 . 1 . 1 14 14 GLN C C 13 177.468 0.001 . 1 . . . . . 62 GLN C . 51568 1
45 . 1 . 1 14 14 GLN CA C 13 57.431 0.000 . 1 . . . . . 62 GLN CA . 51568 1
46 . 1 . 1 14 14 GLN N N 15 120.595 0.006 . 1 . . . . . 62 GLN N . 51568 1
47 . 1 . 1 15 15 GLN H H 1 8.354 0.000 . 1 . . . . . 63 GLN H . 51568 1
48 . 1 . 1 15 15 GLN C C 13 177.386 0.003 . 1 . . . . . 63 GLN C . 51568 1
49 . 1 . 1 15 15 GLN CA C 13 57.385 0.000 . 1 . . . . . 63 GLN CA . 51568 1
50 . 1 . 1 15 15 GLN N N 15 120.539 0.011 . 1 . . . . . 63 GLN N . 51568 1
51 . 1 . 1 16 16 GLN H H 1 8.357 0.000 . 1 . . . . . 64 GLN H . 51568 1
52 . 1 . 1 16 16 GLN C C 13 177.327 0.000 . 1 . . . . . 64 GLN C . 51568 1
53 . 1 . 1 16 16 GLN CA C 13 57.304 0.000 . 1 . . . . . 64 GLN CA . 51568 1
54 . 1 . 1 16 16 GLN N N 15 120.545 0.007 . 1 . . . . . 64 GLN N . 51568 1
55 . 1 . 1 17 17 GLN H H 1 8.363 0.000 . 1 . . . . . 65 GLN H . 51568 1
56 . 1 . 1 17 17 GLN C C 13 177.260 0.000 . 1 . . . . . 65 GLN C . 51568 1
57 . 1 . 1 17 17 GLN CA C 13 57.256 0.000 . 1 . . . . . 65 GLN CA . 51568 1
58 . 1 . 1 17 17 GLN N N 15 120.563 0.007 . 1 . . . . . 65 GLN N . 51568 1
59 . 1 . 1 18 18 GLN H H 1 8.375 0.000 . 1 . . . . . 66 GLN H . 51568 1
60 . 1 . 1 18 18 GLN C C 13 177.197 0.000 . 1 . . . . . 66 GLN C . 51568 1
61 . 1 . 1 18 18 GLN CA C 13 57.121 0.000 . 1 . . . . . 66 GLN CA . 51568 1
62 . 1 . 1 18 18 GLN N N 15 120.601 0.007 . 1 . . . . . 66 GLN N . 51568 1
63 . 1 . 1 19 19 GLN H H 1 8.383 0.000 . 1 . . . . . 67 GLN H . 51568 1
64 . 1 . 1 19 19 GLN C C 13 177.096 0.002 . 1 . . . . . 67 GLN C . 51568 1
65 . 1 . 1 19 19 GLN CA C 13 57.027 0.000 . 1 . . . . . 67 GLN CA . 51568 1
66 . 1 . 1 19 19 GLN N N 15 120.639 0.011 . 1 . . . . . 67 GLN N . 51568 1
67 . 1 . 1 20 20 GLN H H 1 8.388 0.000 . 1 . . . . . 68 GLN H . 51568 1
68 . 1 . 1 20 20 GLN C C 13 177.012 0.003 . 1 . . . . . 68 GLN C . 51568 1
69 . 1 . 1 20 20 GLN CA C 13 56.944 0.000 . 1 . . . . . 68 GLN CA . 51568 1
70 . 1 . 1 20 20 GLN N N 15 120.649 0.007 . 1 . . . . . 68 GLN N . 51568 1
71 . 1 . 1 21 21 GLN H H 1 8.399 0.000 . 1 . . . . . 69 GLN H . 51568 1
72 . 1 . 1 21 21 GLN C C 13 176.901 0.002 . 1 . . . . . 69 GLN C . 51568 1
73 . 1 . 1 21 21 GLN CA C 13 56.812 0.000 . 1 . . . . . 69 GLN CA . 51568 1
74 . 1 . 1 21 21 GLN N N 15 120.694 0.003 . 1 . . . . . 69 GLN N . 51568 1
75 . 1 . 1 22 22 GLN H H 1 8.412 0.000 . 1 . . . . . 70 GLN H . 51568 1
76 . 1 . 1 22 22 GLN C C 13 176.789 0.003 . 1 . . . . . 70 GLN C . 51568 1
77 . 1 . 1 22 22 GLN CA C 13 56.685 0.000 . 1 . . . . . 70 GLN CA . 51568 1
78 . 1 . 1 22 22 GLN N N 15 120.755 0.003 . 1 . . . . . 70 GLN N . 51568 1
79 . 1 . 1 23 23 GLN H H 1 8.423 0.000 . 1 . . . . . 71 GLN H . 51568 1
80 . 1 . 1 23 23 GLN C C 13 176.636 0.006 . 1 . . . . . 71 GLN C . 51568 1
81 . 1 . 1 23 23 GLN CA C 13 56.487 0.000 . 1 . . . . . 71 GLN CA . 51568 1
82 . 1 . 1 23 23 GLN N N 15 120.799 0.003 . 1 . . . . . 71 GLN N . 51568 1
83 . 1 . 1 24 24 GLN H H 1 8.433 0.000 . 1 . . . . . 72 GLN H . 51568 1
84 . 1 . 1 24 24 GLN C C 13 176.369 0.004 . 1 . . . . . 72 GLN C . 51568 1
85 . 1 . 1 24 24 GLN CA C 13 56.250 0.000 . 1 . . . . . 72 GLN CA . 51568 1
86 . 1 . 1 24 24 GLN N N 15 120.916 0.004 . 1 . . . . . 72 GLN N . 51568 1
87 . 1 . 1 25 25 GLN H H 1 8.439 0.000 . 1 . . . . . 73 GLN H . 51568 1
88 . 1 . 1 25 25 GLN C C 13 176.088 0.002 . 1 . . . . . 73 GLN C . 51568 1
89 . 1 . 1 25 25 GLN CA C 13 55.981 0.000 . 1 . . . . . 73 GLN CA . 51568 1
90 . 1 . 1 25 25 GLN N N 15 121.071 0.023 . 1 . . . . . 73 GLN N . 51568 1
91 . 1 . 1 26 26 GLN H H 1 8.450 0.000 . 1 . . . . . 74 GLN H . 51568 1
92 . 1 . 1 26 26 GLN C C 13 175.838 0.008 . 1 . . . . . 74 GLN C . 51568 1
93 . 1 . 1 26 26 GLN CA C 13 55.777 0.000 . 1 . . . . . 74 GLN CA . 51568 1
94 . 1 . 1 26 26 GLN N N 15 121.684 0.001 . 1 . . . . . 74 GLN N . 51568 1
95 . 1 . 1 27 27 LYS H H 1 8.427 0.000 . 1 . . . . . 75 LYS H . 51568 1
96 . 1 . 1 27 27 LYS C C 13 175.992 0.005 . 1 . . . . . 75 LYS C . 51568 1
97 . 1 . 1 27 27 LYS CA C 13 56.333 0.000 . 1 . . . . . 75 LYS CA . 51568 1
98 . 1 . 1 27 27 LYS N N 15 123.659 0.007 . 1 . . . . . 75 LYS N . 51568 1
99 . 1 . 1 28 28 LYS H H 1 8.415 0.000 . 1 . . . . . 76 LYS H . 51568 1
100 . 1 . 1 28 28 LYS C C 13 175.168 0.004 . 1 . . . . . 76 LYS C . 51568 1
101 . 1 . 1 28 28 LYS CA C 13 56.053 0.000 . 1 . . . . . 76 LYS CA . 51568 1
102 . 1 . 1 28 28 LYS N N 15 123.850 0.027 . 1 . . . . . 76 LYS N . 51568 1
103 . 1 . 1 29 29 TYR H H 1 7.877 0.000 . 1 . . . . . 77 TYR H . 51568 1
104 . 1 . 1 29 29 TYR C C 13 180.451 0.000 . 1 . . . . . 77 TYR C . 51568 1
105 . 1 . 1 29 29 TYR CA C 13 59.162 0.000 . 1 . . . . . 77 TYR CA . 51568 1
106 . 1 . 1 29 29 TYR N N 15 126.421 0.003 . 1 . . . . . 77 TYR N . 51568 1
stop_
save_