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 51691
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name SEM1(49-67)_Chemical_Shift_List
_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 '2D 1H-1H TOCSY' . . . 51691 1
2 '2D 1H-15N HSQC' . . . 51691 1
3 '2D 1H-13C HSQC' . . . 51691 1
4 '2D 1H-1H ROESY' . . . 51691 1
5 '2D 1H-13C HMBC' . . . 51691 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 . . 51691 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 SER HA H 1 4.326802381 0.007464887495 . . . . . . . 49 SER HA . 51691 1
2 . 1 . 1 1 1 SER HB2 H 1 3.691009439 . . . . . . . . 49 SER HB# . 51691 1
3 . 1 . 1 1 1 SER HB3 H 1 3.691009439 . . . . . . . . 49 SER HB# . 51691 1
4 . 1 . 1 1 1 SER C C 13 172.9577688 . . . . . . . . 49 SER C . 51691 1
5 . 1 . 1 1 1 SER CA C 13 55.59857148 . . . . . . . . 49 SER CA . 51691 1
6 . 1 . 1 1 1 SER CB C 13 61.11401921 0.04379010212 . . . . . . . 49 SER CB . 51691 1
7 . 1 . 1 2 2 GLY H H 1 8.663947402 0.007136325455 . . . . . . . 50 GLY H . 51691 1
8 . 1 . 1 2 2 GLY HA2 H 1 3.953756749 0.000379343255 . . . . . . . 50 GLY HA# . 51691 1
9 . 1 . 1 2 2 GLY HA3 H 1 3.953756749 0.000379343255 . . . . . . . 50 GLY HA# . 51691 1
10 . 1 . 1 2 2 GLY C C 13 171.1037082 . . . . . . . . 50 GLY C . 51691 1
11 . 1 . 1 2 2 GLY CA C 13 42.58126001 . . . . . . . . 50 GLY CA . 51691 1
12 . 1 . 1 2 2 GLY N N 15 109.4346062 . . . . . . . . 50 GLY N . 51691 1
13 . 1 . 1 3 3 GLN H H 1 8.355213759 0.003976552472 . . . . . . . 51 GLN H . 51691 1
14 . 1 . 1 3 3 GLN HA H 1 4.246421351 0.03744925803 . . . . . . . 51 GLN HA . 51691 1
15 . 1 . 1 3 3 GLN HB2 H 1 1.884254159 0.006727209668 . . . . . . . 51 GLN HB2 . 51691 1
16 . 1 . 1 3 3 GLN HB3 H 1 1.995471215 0.003158634746 . . . . . . . 51 GLN HB3 . 51691 1
17 . 1 . 1 3 3 GLN HG2 H 1 2.290214136 0.005914244001 . . . . . . . 51 GLN HG# . 51691 1
18 . 1 . 1 3 3 GLN HG3 H 1 2.290214136 0.005914244001 . . . . . . . 51 GLN HG# . 51691 1
19 . 1 . 1 3 3 GLN HE21 H 1 6.782433515 . . . . . . . . 51 GLN HE2# . 51691 1
20 . 1 . 1 3 3 GLN HE22 H 1 6.782433515 . . . . . . . . 51 GLN HE2# . 51691 1
21 . 1 . 1 3 3 GLN C C 13 173.3781162 0.02024018714 . . . . . . . 51 GLN C . 51691 1
22 . 1 . 1 3 3 GLN CA C 13 53.18285579 0.008590342566 . . . . . . . 51 GLN CA . 51691 1
23 . 1 . 1 3 3 GLN CB C 13 26.7470545 0.008278188296 . . . . . . . 51 GLN CB . 51691 1
24 . 1 . 1 3 3 GLN CG C 13 31.07191407 . . . . . . . . 51 GLN CG . 51691 1
25 . 1 . 1 3 3 GLN N N 15 120.3000225 . . . . . . . . 51 GLN N . 51691 1
26 . 1 . 1 4 4 LYS H H 1 8.439953131 0.006035882559 . . . . . . . 52 LYS H . 51691 1
27 . 1 . 1 4 4 LYS HA H 1 4.238410947 0.004892039077 . . . . . . . 52 LYS HA . 51691 1
28 . 1 . 1 4 4 LYS HB2 H 1 1.695112166 0.0003116542871 . . . . . . . 52 LYS HB2 . 51691 1
29 . 1 . 1 4 4 LYS HB3 H 1 1.751172234 0.004643423816 . . . . . . . 52 LYS HB3 . 51691 1
30 . 1 . 1 4 4 LYS HG2 H 1 1.365896251 0.007420611307 . . . . . . . 52 LYS HG# . 51691 1
31 . 1 . 1 4 4 LYS HG3 H 1 1.365896251 0.007420611307 . . . . . . . 52 LYS HG# . 51691 1
32 . 1 . 1 4 4 LYS HD2 H 1 1.592731328 0.001338198345 . . . . . . . 52 LYS HD# . 51691 1
33 . 1 . 1 4 4 LYS HD3 H 1 1.592731328 0.001338198345 . . . . . . . 52 LYS HD# . 51691 1
34 . 1 . 1 4 4 LYS HE2 H 1 2.925394132 0.005115175991 . . . . . . . 52 LYS HE# . 51691 1
35 . 1 . 1 4 4 LYS HE3 H 1 2.925394132 0.005115175991 . . . . . . . 52 LYS HE# . 51691 1
36 . 1 . 1 4 4 LYS HZ1 H 1 7.432928179 . . . . . . . . 52 LYS HZ# . 51691 1
37 . 1 . 1 4 4 LYS HZ2 H 1 7.432928179 . . . . . . . . 52 LYS HZ# . 51691 1
38 . 1 . 1 4 4 LYS HZ3 H 1 7.432928179 . . . . . . . . 52 LYS HZ# . 51691 1
39 . 1 . 1 4 4 LYS C C 13 174.3295883 0.01486744553 . . . . . . . 52 LYS C . 51691 1
40 . 1 . 1 4 4 LYS CA C 13 59.2483252 . . . . . . . . 52 LYS CA . 51691 1
41 . 1 . 1 4 4 LYS CB C 13 30.3199715 0.03402516986 . . . . . . . 52 LYS CB . 51691 1
42 . 1 . 1 4 4 LYS CG C 13 22.06725892 0.008380831817 . . . . . . . 52 LYS CG . 51691 1
43 . 1 . 1 4 4 LYS CD C 13 26.36938677 0.01768791956 . . . . . . . 52 LYS CD . 51691 1
44 . 1 . 1 4 4 LYS CE C 13 39.45697834 0.000951970844 . . . . . . . 52 LYS CE . 51691 1
45 . 1 . 1 4 4 LYS N N 15 123.3208548 . . . . . . . . 52 LYS N . 51691 1
46 . 1 . 1 5 5 GLY H H 1 8.377037225 0.005959610712 . . . . . . . 53 GLY H . 51691 1
47 . 1 . 1 5 5 GLY HA2 H 1 3.89122276 0.01088268277 . . . . . . . 53 GLY HA# . 51691 1
48 . 1 . 1 5 5 GLY HA3 H 1 3.89122276 0.01088268277 . . . . . . . 53 GLY HA# . 51691 1
49 . 1 . 1 5 5 GLY C C 13 171.2115382 . . . . . . . . 53 GLY C . 51691 1
50 . 1 . 1 5 5 GLY CA C 13 42.60502645 . . . . . . . . 53 GLY CA . 51691 1
51 . 1 . 1 5 5 GLY N N 15 110.3558457 . . . . . . . . 53 GLY N . 51691 1
52 . 1 . 1 6 6 LYS H H 1 8.159299047 0.003281857854 . . . . . . . 54 LYS H . 51691 1
53 . 1 . 1 6 6 LYS HA H 1 4.239326697 0.0117659825 . . . . . . . 54 LYS HA . 51691 1
54 . 1 . 1 6 6 LYS HB2 H 1 1.659867889 0.00790086694 . . . . . . . 54 LYS HB2 . 51691 1
55 . 1 . 1 6 6 LYS HB3 H 1 1.729099071 0.004969257494 . . . . . . . 54 LYS HB3 . 51691 1
56 . 1 . 1 6 6 LYS HG2 H 1 1.326140655 0.007009687804 . . . . . . . 54 LYS HG# . 51691 1
57 . 1 . 1 6 6 LYS HG3 H 1 1.326140655 0.007009687804 . . . . . . . 54 LYS HG# . 51691 1
58 . 1 . 1 6 6 LYS HD2 H 1 1.580165114 0.00775776834 . . . . . . . 54 LYS HD# . 51691 1
59 . 1 . 1 6 6 LYS HD3 H 1 1.580165114 0.00775776834 . . . . . . . 54 LYS HD# . 51691 1
60 . 1 . 1 6 6 LYS HE2 H 1 2.925068345 0.001128388205 . . . . . . . 54 LYS HE# . 51691 1
61 . 1 . 1 6 6 LYS HE3 H 1 2.925068345 0.001128388205 . . . . . . . 54 LYS HE# . 51691 1
62 . 1 . 1 6 6 LYS HZ1 H 1 7.423177669 . . . . . . . . 54 LYS HZ# . 51691 1
63 . 1 . 1 6 6 LYS HZ2 H 1 7.423177669 . . . . . . . . 54 LYS HZ# . 51691 1
64 . 1 . 1 6 6 LYS HZ3 H 1 7.423177669 . . . . . . . . 54 LYS HZ# . 51691 1
65 . 1 . 1 6 6 LYS C C 13 173.2845012 . . . . . . . . 54 LYS C . 51691 1
66 . 1 . 1 6 6 LYS CA C 13 53.87879187 . . . . . . . . 54 LYS CA . 51691 1
67 . 1 . 1 6 6 LYS CB C 13 30.34070421 0.009272293651 . . . . . . . 54 LYS CB . 51691 1
68 . 1 . 1 6 6 LYS CG C 13 24.65710154 . . . . . . . . 54 LYS CG . 51691 1
69 . 1 . 1 6 6 LYS CD C 13 26.375 0.07851736993 . . . . . . . 54 LYS CD . 51691 1
70 . 1 . 1 6 6 LYS CE C 13 39.31691685 . . . . . . . . 54 LYS CE . 51691 1
71 . 1 . 1 6 6 LYS N N 15 121.0060963 . . . . . . . . 54 LYS N . 51691 1
72 . 1 . 1 7 7 GLN H H 1 8.460345763 0.002179621907 . . . . . . . 55 GLN H . 51691 1
73 . 1 . 1 7 7 GLN HA H 1 4.325602856 0.002250870733 . . . . . . . 55 GLN HA . 51691 1
74 . 1 . 1 7 7 GLN HB2 H 1 1.926391318 0.005259413167 . . . . . . . 55 GLN HB2 . 51691 1
75 . 1 . 1 7 7 GLN HB3 H 1 2.021909592 0.003328330282 . . . . . . . 55 GLN HB3 . 51691 1
76 . 1 . 1 7 7 GLN HG2 H 1 2.282642219 0.001692948096 . . . . . . . 55 GLN HG# . 51691 1
77 . 1 . 1 7 7 GLN HG3 H 1 2.282642219 0.001692948096 . . . . . . . 55 GLN HG# . 51691 1
78 . 1 . 1 7 7 GLN HE21 H 1 6.793695147 . . . . . . . . 55 GLN HE2# . 51691 1
79 . 1 . 1 7 7 GLN HE22 H 1 6.793695147 . . . . . . . . 55 GLN HE2# . 51691 1
80 . 1 . 1 7 7 GLN C C 13 173.3292498 0.1152748603 . . . . . . . 55 GLN C . 51691 1
81 . 1 . 1 7 7 GLN CA C 13 53.14577045 0.08963310905 . . . . . . . 55 GLN CA . 51691 1
82 . 1 . 1 7 7 GLN CB C 13 26.80075709 0.01484512972 . . . . . . . 55 GLN CB . 51691 1
83 . 1 . 1 7 7 GLN CG C 13 31.10258747 0.001801493971 . . . . . . . 55 GLN CG . 51691 1
84 . 1 . 1 7 7 GLN N N 15 122.3754356 . . . . . . . . 55 GLN N . 51691 1
85 . 1 . 1 8 8 GLN H H 1 8.424642461 0.004502987702 . . . . . . . 56 GLN H . 51691 1
86 . 1 . 1 8 8 GLN HA H 1 4.236396477 0.005726007757 . . . . . . . 56 GLN HA . 51691 1
87 . 1 . 1 8 8 GLN HB2 H 1 1.902258987 0.003860830702 . . . . . . . 56 GLN HB2 . 51691 1
88 . 1 . 1 8 8 GLN HB3 H 1 1.982591532 0.006390359845 . . . . . . . 56 GLN HB3 . 51691 1
89 . 1 . 1 8 8 GLN HG2 H 1 2.27367722 0.005441199947 . . . . . . . 56 GLN HG# . 51691 1
90 . 1 . 1 8 8 GLN HG3 H 1 2.27367722 0.005441199947 . . . . . . . 56 GLN HG# . 51691 1
91 . 1 . 1 8 8 GLN HE21 H 1 6.788519821 . . . . . . . . 56 GLN HE2# . 51691 1
92 . 1 . 1 8 8 GLN HE22 H 1 6.788519821 . . . . . . . . 56 GLN HE2# . 51691 1
93 . 1 . 1 8 8 GLN C C 13 177.9145446 0.06821282382 . . . . . . . 56 GLN C . 51691 1
94 . 1 . 1 8 8 GLN CA C 13 53.42310489 0.1239860975 . . . . . . . 56 GLN CA . 51691 1
95 . 1 . 1 8 8 GLN CB C 13 26.87199492 0.0032996603 . . . . . . . 56 GLN CB . 51691 1
96 . 1 . 1 8 8 GLN CG C 13 30.94516642 . . . . . . . . 56 GLN CG . 51691 1
97 . 1 . 1 8 8 GLN N N 15 121.9438408 . . . . . . . . 56 GLN N . 51691 1
98 . 1 . 1 9 9 THR H H 1 8.177625176 0.002037709841 . . . . . . . 57 THR H . 51691 1
99 . 1 . 1 9 9 THR HA H 1 4.269274227 0.002919869992 . . . . . . . 57 THR HA . 51691 1
100 . 1 . 1 9 9 THR HB H 1 4.116969544 0.003467720897 . . . . . . . 57 THR HB . 51691 1
101 . 1 . 1 9 9 THR HG21 H 1 1.114396179 0.008096803695 . . . . . . . 57 THR HG2# . 51691 1
102 . 1 . 1 9 9 THR HG22 H 1 1.114396179 0.008096803695 . . . . . . . 57 THR HG2# . 51691 1
103 . 1 . 1 9 9 THR HG23 H 1 1.114396179 0.008096803695 . . . . . . . 57 THR HG2# . 51691 1
104 . 1 . 1 9 9 THR C C 13 172.928886 . . . . . . . . 57 THR C . 51691 1
105 . 1 . 1 9 9 THR CA C 13 59.3244182 . . . . . . . . 57 THR CA . 51691 1
106 . 1 . 1 9 9 THR CB C 13 67.11912954 . . . . . . . . 57 THR CB . 51691 1
107 . 1 . 1 9 9 THR CG2 C 13 18.99202397 0.04278496653 . . . . . . . 57 THR CG2 . 51691 1
108 . 1 . 1 9 9 THR N N 15 115.8919727 . . . . . . . . 57 THR N . 51691 1
109 . 1 . 1 10 10 GLU H H 1 8.37130655 0.002953315485 . . . . . . . 58 GLU H . 51691 1
110 . 1 . 1 10 10 GLU HA H 1 4.345550426 0.0005613346876 . . . . . . . 58 GLU HA . 51691 1
111 . 1 . 1 10 10 GLU HB2 H 1 2.015250257 0.009315915812 . . . . . . . 58 GLU HB# . 51691 1
112 . 1 . 1 10 10 GLU HB3 H 1 2.015250257 0.009315915812 . . . . . . . 58 GLU HB# . 51691 1
113 . 1 . 1 10 10 GLU HG2 H 1 2.328738824 0.01255910141 . . . . . . . 58 GLU HG# . 51691 1
114 . 1 . 1 10 10 GLU HG3 H 1 2.328738824 0.01255910141 . . . . . . . 58 GLU HG# . 51691 1
115 . 1 . 1 10 10 GLU C C 13 177.757719 . . . . . . . . 58 GLU C . 51691 1
116 . 1 . 1 10 10 GLU CA C 13 55.65849388 . . . . . . . . 58 GLU CA . 51691 1
117 . 1 . 1 10 10 GLU CB C 13 26.84514681 0.0345722125 . . . . . . . 58 GLU CB . 51691 1
118 . 1 . 1 10 10 GLU CG C 13 30.98960984 0.02775789131 . . . . . . . 58 GLU CG . 51691 1
119 . 1 . 1 10 10 GLU CD C 13 178.1459488 . . . . . . . . 58 GLU CD . 51691 1
120 . 1 . 1 10 10 GLU N N 15 122.9840737 . . . . . . . . 58 GLU N . 51691 1
121 . 1 . 1 11 11 SER H H 1 8.329306002 0.003698396378 . . . . . . . 59 SER H . 51691 1
122 . 1 . 1 11 11 SER HA H 1 4.376964071 0.01599942065 . . . . . . . 59 SER HA . 51691 1
123 . 1 . 1 11 11 SER HB2 H 1 3.768990825 0.01592326893 . . . . . . . 59 SER HB# . 51691 1
124 . 1 . 1 11 11 SER HB3 H 1 3.768990825 0.01592326893 . . . . . . . 59 SER HB# . 51691 1
125 . 1 . 1 11 11 SER C C 13 171.8180708 0.04293514138 . . . . . . . 59 SER C . 51691 1
126 . 1 . 1 11 11 SER CA C 13 55.53235354 . . . . . . . . 59 SER CA . 51691 1
127 . 1 . 1 11 11 SER CB C 13 61.14879461 0.00489483221 . . . . . . . 59 SER CB . 51691 1
128 . 1 . 1 11 11 SER N N 15 117.5628242 . . . . . . . . 59 SER N . 51691 1
129 . 1 . 1 12 12 LYS H H 1 8.389244129 0.009107964278 . . . . . . . 60 LYS H . 51691 1
130 . 1 . 1 12 12 LYS HA H 1 4.255401425 0.009794526888 . . . . . . . 60 LYS HA . 51691 1
131 . 1 . 1 12 12 LYS HB2 H 1 1.700337326 0.0001779601843 . . . . . . . 60 LYS HB2 . 51691 1
132 . 1 . 1 12 12 LYS HB3 H 1 1.789558447 0.0120583456 . . . . . . . 60 LYS HB3 . 51691 1
133 . 1 . 1 12 12 LYS HG2 H 1 1.35049863 0.008341580401 . . . . . . . 60 LYS HG# . 51691 1
134 . 1 . 1 12 12 LYS HG3 H 1 1.35049863 0.008341580401 . . . . . . . 60 LYS HG# . 51691 1
135 . 1 . 1 12 12 LYS HD2 H 1 1.60227288 0.005196976335 . . . . . . . 60 LYS HD# . 51691 1
136 . 1 . 1 12 12 LYS HD3 H 1 1.60227288 0.005196976335 . . . . . . . 60 LYS HD# . 51691 1
137 . 1 . 1 12 12 LYS HE2 H 1 2.906805796 0.002289189098 . . . . . . . 60 LYS HE# . 51691 1
138 . 1 . 1 12 12 LYS HE3 H 1 2.906805796 0.002289189098 . . . . . . . 60 LYS HE# . 51691 1
139 . 1 . 1 12 12 LYS HZ1 H 1 7.429147501 . . . . . . . . 60 LYS HZ# . 51691 1
140 . 1 . 1 12 12 LYS HZ2 H 1 7.429147501 . . . . . . . . 60 LYS HZ# . 51691 1
141 . 1 . 1 12 12 LYS HZ3 H 1 7.429147501 . . . . . . . . 60 LYS HZ# . 51691 1
142 . 1 . 1 12 12 LYS C C 13 174.0476121 0.170019955 . . . . . . . 60 LYS C . 51691 1
143 . 1 . 1 12 12 LYS CA C 13 59.25074433 0.09638163279 . . . . . . . 60 LYS CA . 51691 1
144 . 1 . 1 12 12 LYS CB C 13 30.34638751 0.03673527502 . . . . . . . 60 LYS CB . 51691 1
145 . 1 . 1 12 12 LYS CG C 13 22.05603432 . . . . . . . . 60 LYS CG . 51691 1
146 . 1 . 1 12 12 LYS CD C 13 26.41467436 0.01452276716 . . . . . . . 60 LYS CD . 51691 1
147 . 1 . 1 12 12 LYS CE C 13 39.37990867 0.02705703714 . . . . . . . 60 LYS CE . 51691 1
148 . 1 . 1 12 12 LYS N N 15 123.4860269 . . . . . . . . 60 LYS N . 51691 1
149 . 1 . 1 13 13 GLY H H 1 8.312879147 0.00237218092 . . . . . . . 61 GLY H . 51691 1
150 . 1 . 1 13 13 GLY HA2 H 1 3.900365794 0.03328901283 . . . . . . . 61 GLY HA# . 51691 1
151 . 1 . 1 13 13 GLY HA3 H 1 3.900365794 0.03328901283 . . . . . . . 61 GLY HA# . 51691 1
152 . 1 . 1 13 13 GLY C C 13 171.4009539 0.02362830299 . . . . . . . 61 GLY C . 51691 1
153 . 1 . 1 13 13 GLY CA C 13 46.9673008 7.703190484 . . . . . . . 61 GLY CA . 51691 1
154 . 1 . 1 13 13 GLY N N 15 109.8918079 . . . . . . . . 61 GLY N . 51691 1
155 . 1 . 1 14 14 SER H H 1 8.053618881 0.005127004751 . . . . . . . 62 SER H . 51691 1
156 . 1 . 1 14 14 SER HA H 1 4.332454182 0.003359961671 . . . . . . . 62 SER HA . 51691 1
157 . 1 . 1 14 14 SER HB2 H 1 3.690814842 0.007258597067 . . . . . . . 62 SER HB# . 51691 1
158 . 1 . 1 14 14 SER HB3 H 1 3.690814842 0.007258597067 . . . . . . . 62 SER HB# . 51691 1
159 . 1 . 1 14 14 SER C C 13 171.4716203 0.09514693152 . . . . . . . 62 SER C . 51691 1
160 . 1 . 1 14 14 SER CA C 13 55.51756957 0.01632430125 . . . . . . . 62 SER CA . 51691 1
161 . 1 . 1 14 14 SER CB C 13 61.03827709 0.1724792394 . . . . . . . 62 SER CB . 51691 1
162 . 1 . 1 14 14 SER N N 15 115.6115557 . . . . . . . . 62 SER N . 51691 1
163 . 1 . 1 15 15 PHE H H 1 8.148329292 0.003101418708 . . . . . . . 63 PHE H . 51691 1
164 . 1 . 1 15 15 PHE HA H 1 4.60986065 0.002186205737 . . . . . . . 63 PHE HA . 51691 1
165 . 1 . 1 15 15 PHE HB2 H 1 3.077026181 0.01468403662 . . . . . . . 63 PHE HB2 . 51691 1
166 . 1 . 1 15 15 PHE HB3 H 1 2.95677514 0.01081458067 . . . . . . . 63 PHE HB3 . 51691 1
167 . 1 . 1 15 15 PHE HD1 H 1 7.172758089 0.008257485298 . . . . . . . 63 PHE HD# . 51691 1
168 . 1 . 1 15 15 PHE HD2 H 1 7.172758089 0.008257485298 . . . . . . . 63 PHE HD# . 51691 1
169 . 1 . 1 15 15 PHE HE1 H 1 7.221096099 0.001444151623 . . . . . . . 63 PHE HE# . 51691 1
170 . 1 . 1 15 15 PHE HE2 H 1 7.221096099 0.001444151623 . . . . . . . 63 PHE HE# . 51691 1
171 . 1 . 1 15 15 PHE HZ H 1 6.717986176 0.00590394183 . . . . . . . 63 PHE HZ . 51691 1
172 . 1 . 1 15 15 PHE C C 13 172.7985163 0.04264460647 . . . . . . . 63 PHE C . 51691 1
173 . 1 . 1 15 15 PHE CA C 13 54.96435476 0.02818965503 . . . . . . . 63 PHE CA . 51691 1
174 . 1 . 1 15 15 PHE CB C 13 36.98250903 0.0154800146 . . . . . . . 63 PHE CB . 51691 1
175 . 1 . 1 15 15 PHE CG C 13 136.1856664 0.01590699703 . . . . . . . 63 PHE CG . 51691 1
176 . 1 . 1 15 15 PHE CD1 C 13 129.0967304 0.08691604573 . . . . . . . 63 PHE CD# . 51691 1
177 . 1 . 1 15 15 PHE CD2 C 13 129.0967304 0.08691604573 . . . . . . . 63 PHE CD# . 51691 1
178 . 1 . 1 15 15 PHE CE1 C 13 127.1173807 0.04496606183 . . . . . . . 63 PHE CE# . 51691 1
179 . 1 . 1 15 15 PHE CE2 C 13 127.1173807 0.04496606183 . . . . . . . 63 PHE CE# . 51691 1
180 . 1 . 1 15 15 PHE CZ C 13 130.4382966 . . . . . . . . 63 PHE CZ . 51691 1
181 . 1 . 1 15 15 PHE N N 15 121.7293441 . . . . . . . . 63 PHE N . 51691 1
182 . 1 . 1 16 16 SER H H 1 8.084013333 0.002698033952 . . . . . . . 64 SER H . 51691 1
183 . 1 . 1 16 16 SER HA H 1 4.354621429 0.003939747765 . . . . . . . 64 SER HA . 51691 1
184 . 1 . 1 16 16 SER HB2 H 1 3.702193889 0.01115444216 . . . . . . . 64 SER HB# . 51691 1
185 . 1 . 1 16 16 SER HB3 H 1 3.702193889 0.01115444216 . . . . . . . 64 SER HB# . 51691 1
186 . 1 . 1 16 16 SER C C 13 171.1301753 0.06384532149 . . . . . . . 64 SER C . 51691 1
187 . 1 . 1 16 16 SER CA C 13 55.44815226 . . . . . . . . 64 SER CA . 51691 1
188 . 1 . 1 16 16 SER CB C 13 61.21619551 0.004293386854 . . . . . . . 64 SER CB . 51691 1
189 . 1 . 1 16 16 SER N N 15 117.3806942 . . . . . . . . 64 SER N . 51691 1
190 . 1 . 1 17 17 ILE H H 1 7.995954707 0.00221205279 . . . . . . . 65 ILE H . 51691 1
191 . 1 . 1 17 17 ILE HA H 1 4.015920545 0.00667688181 . . . . . . . 65 ILE HA . 51691 1
192 . 1 . 1 17 17 ILE HB H 1 1.673567067 0.004844587469 . . . . . . . 65 ILE HB . 51691 1
193 . 1 . 1 17 17 ILE HG12 H 1 1.028775351 0.00197040723 . . . . . . . 65 ILE HG1# . 51691 1
194 . 1 . 1 17 17 ILE HG13 H 1 1.028775351 0.00197040723 . . . . . . . 65 ILE HG1# . 51691 1
195 . 1 . 1 17 17 ILE HG21 H 1 0.762206483 0.01060986847 . . . . . . . 65 ILE HG2# . 51691 1
196 . 1 . 1 17 17 ILE HG22 H 1 0.762206483 0.01060986847 . . . . . . . 65 ILE HG2# . 51691 1
197 . 1 . 1 17 17 ILE HG23 H 1 0.762206483 0.01060986847 . . . . . . . 65 ILE HG2# . 51691 1
198 . 1 . 1 17 17 ILE HD11 H 1 0.6389085707 0.007952904282 . . . . . . . 65 ILE HD1# . 51691 1
199 . 1 . 1 17 17 ILE HD12 H 1 0.6389085707 0.007952904282 . . . . . . . 65 ILE HD1# . 51691 1
200 . 1 . 1 17 17 ILE HD13 H 1 0.6389085707 0.007952904282 . . . . . . . 65 ILE HD1# . 51691 1
201 . 1 . 1 17 17 ILE C C 13 172.8883703 0.06203791744 . . . . . . . 65 ILE C . 51691 1
202 . 1 . 1 17 17 ILE CA C 13 58.42304427 0.0073915314 . . . . . . . 65 ILE CA . 51691 1
203 . 1 . 1 17 17 ILE CB C 13 36.22969852 . . . . . . . . 65 ILE CB . 51691 1
204 . 1 . 1 17 17 ILE CG1 C 13 24.67539679 0.004940619224 . . . . . . . 65 ILE CG1 . 51691 1
205 . 1 . 1 17 17 ILE CD1 C 13 10.28267975 0.005015655219 . . . . . . . 65 ILE CD1 . 51691 1
206 . 1 . 1 17 17 ILE CG2 C 13 14.63040543 0.003052629532 . . . . . . . 65 ILE CG2 . 51691 1
207 . 1 . 1 17 17 ILE N N 15 122.701453 . . . . . . . . 65 ILE N . 51691 1
208 . 1 . 1 18 18 GLN H H 1 8.181992311 0.005136953846 . . . . . . . 66 GLN H . 51691 1
209 . 1 . 1 18 18 GLN HA H 1 4.243357754 0.004519010971 . . . . . . . 66 GLN HA . 51691 1
210 . 1 . 1 18 18 GLN HB2 H 1 1.947960172 0.001689176165 . . . . . . . 66 GLN HB2 . 51691 1
211 . 1 . 1 18 18 GLN HB3 H 1 1.912861622 0.001179646213 . . . . . . . 66 GLN HB3 . 51691 1
212 . 1 . 1 18 18 GLN HG2 H 1 2.178421259 0.01060950746 . . . . . . . 66 GLN HG# . 51691 1
213 . 1 . 1 18 18 GLN HG3 H 1 2.178421259 0.01060950746 . . . . . . . 66 GLN HG# . 51691 1
214 . 1 . 1 18 18 GLN HE21 H 1 6.718527307 . . . . . . . . 66 GLN HE2# . 51691 1
215 . 1 . 1 18 18 GLN HE22 H 1 6.718527307 . . . . . . . . 66 GLN HE2# . 51691 1
216 . 1 . 1 18 18 GLN C C 13 177.8848493 0.04039243267 . . . . . . . 66 GLN C . 51691 1
217 . 1 . 1 18 18 GLN CA C 13 53.26869762 0.5244361049 . . . . . . . 66 GLN CA . 51691 1
218 . 1 . 1 18 18 GLN CB C 13 26.83729888 0.001306095842 . . . . . . . 66 GLN CB . 51691 1
219 . 1 . 1 18 18 GLN CG C 13 31.10438563 0.02407962151 . . . . . . . 66 GLN CG . 51691 1
220 . 1 . 1 18 18 GLN N N 15 124.4528616 . . . . . . . . 66 GLN N . 51691 1
221 . 1 . 1 19 19 TYR H H 1 7.904572526 0.006861148228 . . . . . . . 67 TYR H . 51691 1
222 . 1 . 1 19 19 TYR HA H 1 4.38291798 0.001739698518 . . . . . . . 67 TYR HA . 51691 1
223 . 1 . 1 19 19 TYR HB2 H 1 3.036356461 0.002595398303 . . . . . . . 67 TYR HB2 . 51691 1
224 . 1 . 1 19 19 TYR HB3 H 1 2.785984009 0.01103914099 . . . . . . . 67 TYR HB3 . 51691 1
225 . 1 . 1 19 19 TYR HD1 H 1 7.031104115 0.005013801003 . . . . . . . 67 TYR HD# . 51691 1
226 . 1 . 1 19 19 TYR HD2 H 1 7.031104115 0.005013801003 . . . . . . . 67 TYR HD# . 51691 1
227 . 1 . 1 19 19 TYR HE1 H 1 6.723 . . . . . . . . 67 TYR HE# . 51691 1
228 . 1 . 1 19 19 TYR HE2 H 1 6.723 . . . . . . . . 67 TYR HE# . 51691 1
229 . 1 . 1 19 19 TYR CA C 13 55.72104948 0.07114335772 . . . . . . . 67 TYR CA . 51691 1
230 . 1 . 1 19 19 TYR CB C 13 36.42428543 0.01298664305 . . . . . . . 67 TYR CB . 51691 1
231 . 1 . 1 19 19 TYR CG C 13 128.9500384 0.008132853382 . . . . . . . 67 TYR CG . 51691 1
232 . 1 . 1 19 19 TYR CD1 C 13 130.468572 0.01328326681 . . . . . . . 67 TYR CD# . 51691 1
233 . 1 . 1 19 19 TYR CD2 C 13 130.468572 0.01328326681 . . . . . . . 67 TYR CD# . 51691 1
234 . 1 . 1 19 19 TYR CE1 C 13 115.439 . . . . . . . . 67 TYR CE# . 51691 1
235 . 1 . 1 19 19 TYR CE2 C 13 115.439 . . . . . . . . 67 TYR CE# . 51691 1
236 . 1 . 1 19 19 TYR CZ C 13 154.3139127 0.02608214319 . . . . . . . 67 TYR CZ . 51691 1
237 . 1 . 1 19 19 TYR N N 15 125.6817374 . . . . . . . . 67 TYR N . 51691 1
stop_
save_