Content for NMR-STAR saveframe, "assigned_chem_shift_list"
save_assigned_chem_shift_list
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list
_Assigned_chem_shift_list.Entry_ID 18006
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_new_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 'Origin xeasy file /home/kostas/structures/PDBeSPFsDMA/SPF30sDMA.prot'
_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 '15N-EDITED 3D NOESY F1 15N/13C FILTERED' . . . 18006 1
2 '15N-EDITED 3D NOESY' . . . 18006 1
3 '13C-EDITED 3D NOESY (ALIPHATICSS) F1 15N/13C FILTERED' . . . 18006 1
4 '13C-EDITED 3D NOESY (ALIPHATICS)' . . . 18006 1
5 '13C-EDITED 3D NOESY (AROMATICS) F1 15N/13C FILTERED' . . . 18006 1
6 '13C-EDITED 3D NOESY (AROMATICS)' . . . 18006 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.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 ALA CA C 13 52.589 0.032 . 1 . 1 . . 65 ALA CA . 18006 1
2 . 1 1 1 1 ALA HA H 1 4.314 0.020 . 1 . 2 . . 65 ALA HA . 18006 1
3 . 1 1 1 1 ALA HB1 H 1 1.381 0.020 . 1 . 3 . . 65 ALA HB1 . 18006 1
4 . 1 1 1 1 ALA HB2 H 1 1.381 0.020 . 1 . 3 . . 65 ALA HB2 . 18006 1
5 . 1 1 1 1 ALA HB3 H 1 1.381 0.020 . 1 . 3 . . 65 ALA HB3 . 18006 1
6 . 1 1 1 1 ALA CB C 13 19.228 0.200 . 1 . 4 . . 65 ALA CB . 18006 1
7 . 1 1 2 2 SER N N 15 115.210 0.017 . 1 . 5 . . 66 SER N . 18006 1
8 . 1 1 2 2 SER H H 1 8.333 0.001 . 1 . 6 . . 66 SER H . 18006 1
9 . 1 1 2 2 SER CA C 13 58.229 0.008 . 1 . 7 . . 66 SER CA . 18006 1
10 . 1 1 2 2 SER HA H 1 4.473 0.005 . 1 . 8 . . 66 SER HA . 18006 1
11 . 1 1 2 2 SER CB C 13 63.806 0.007 . 1 . 9 . . 66 SER CB . 18006 1
12 . 1 1 2 2 SER HB2 H 1 3.869 0.020 . 2 . 10 . . 66 SER HB2 . 18006 1
13 . 1 1 2 2 SER HB3 H 1 3.897 0.020 . 2 . 11 . . 66 SER HB3 . 18006 1
14 . 1 1 3 3 THR N N 15 115.621 0.072 . 1 . 12 . . 67 THR N . 18006 1
15 . 1 1 3 3 THR H H 1 8.151 0.010 . 1 . 13 . . 67 THR H . 18006 1
16 . 1 1 3 3 THR CA C 13 61.767 0.200 . 1 . 14 . . 67 THR CA . 18006 1
17 . 1 1 3 3 THR HA H 1 4.335 0.030 . 1 . 15 . . 67 THR HA . 18006 1
18 . 1 1 3 3 THR CB C 13 69.761 0.013 . 1 . 16 . . 67 THR CB . 18006 1
19 . 1 1 3 3 THR HB H 1 4.220 0.020 . 1 . 17 . . 67 THR HB . 18006 1
20 . 1 1 3 3 THR HG21 H 1 1.176 0.003 . 1 . 18 . . 67 THR HG21 . 18006 1
21 . 1 1 3 3 THR HG22 H 1 1.176 0.003 . 1 . 18 . . 67 THR HG22 . 18006 1
22 . 1 1 3 3 THR HG23 H 1 1.176 0.003 . 1 . 18 . . 67 THR HG23 . 18006 1
23 . 1 1 3 3 THR CG2 C 13 21.687 0.089 . 1 . 19 . . 67 THR CG2 . 18006 1
24 . 1 1 4 4 GLN N N 15 123.613 0.032 . 1 . 20 . . 68 GLN N . 18006 1
25 . 1 1 4 4 GLN H H 1 8.300 0.014 . 1 . 21 . . 68 GLN H . 18006 1
26 . 1 1 4 4 GLN CA C 13 53.636 0.243 . 1 . 22 . . 68 GLN CA . 18006 1
27 . 1 1 4 4 GLN HA H 1 4.625 0.002 . 1 . 23 . . 68 GLN HA . 18006 1
28 . 1 1 4 4 GLN CB C 13 29.038 0.121 . 1 . 24 . . 68 GLN CB . 18006 1
29 . 1 1 4 4 GLN HB2 H 1 1.906 0.034 . 2 . 25 . . 68 GLN HB2 . 18006 1
30 . 1 1 4 4 GLN HB3 H 1 2.074 0.006 . 2 . 26 . . 68 GLN HB3 . 18006 1
31 . 1 1 4 4 GLN CG C 13 33.428 0.052 . 1 . 27 . . 68 GLN CG . 18006 1
32 . 1 1 4 4 GLN HG3 H 1 2.359 0.003 . 1 . 28 . . 68 GLN HG3 . 18006 1
33 . 1 1 4 4 GLN NE2 N 15 112.616 0.029 . 1 . 29 . . 68 GLN NE2 . 18006 1
34 . 1 1 4 4 GLN HE21 H 1 7.497 0.020 . 1 . 30 . . 68 GLN HE21 . 18006 1
35 . 1 1 4 4 GLN HG2 H 1 2.359 0.003 . 1 . 601 . . 68 GLN HG2 . 18006 1
36 . 1 1 4 4 GLN HE22 H 1 6.851 0.003 . 1 . 31 . . 68 GLN HE22 . 18006 1
37 . 1 1 5 5 PRO CD C 13 50.675 0.121 . 1 . 32 . . 69 PRO CD . 18006 1
38 . 1 1 5 5 PRO CA C 13 63.033 0.150 . 1 . 33 . . 69 PRO CA . 18006 1
39 . 1 1 5 5 PRO HA H 1 4.474 0.012 . 1 . 34 . . 69 PRO HA . 18006 1
40 . 1 1 5 5 PRO CB C 13 32.165 0.131 . 1 . 35 . . 69 PRO CB . 18006 1
41 . 1 1 5 5 PRO HB2 H 1 1.862 0.003 . 2 . 36 . . 69 PRO HB2 . 18006 1
42 . 1 1 5 5 PRO HB3 H 1 2.258 0.009 . 2 . 37 . . 69 PRO HB3 . 18006 1
43 . 1 1 5 5 PRO CG C 13 27.399 0.200 . 1 . 38 . . 69 PRO CG . 18006 1
44 . 1 1 5 5 PRO HG3 H 1 1.986 0.018 . 1 . 39 . . 69 PRO HG3 . 18006 1
45 . 1 1 5 5 PRO HD2 H 1 3.650 0.005 . 2 . 40 . . 69 PRO HD2 . 18006 1
46 . 1 1 5 5 PRO HD3 H 1 3.791 0.004 . 2 . 41 . . 69 PRO HD3 . 18006 1
47 . 1 1 5 5 PRO HG2 H 1 1.986 0.018 . 1 . 602 . . 69 PRO HG2 . 18006 1
48 . 1 1 6 6 THR N N 15 114.522 0.069 . 1 . 42 . . 70 THR N . 18006 1
49 . 1 1 6 6 THR H H 1 8.309 0.012 . 1 . 43 . . 70 THR H . 18006 1
50 . 1 1 6 6 THR CA C 13 61.937 0.019 . 1 . 44 . . 70 THR CA . 18006 1
51 . 1 1 6 6 THR HA H 1 4.222 0.020 . 1 . 45 . . 70 THR HA . 18006 1
52 . 1 1 6 6 THR CB C 13 69.915 0.162 . 1 . 46 . . 70 THR CB . 18006 1
53 . 1 1 6 6 THR HB H 1 4.140 0.020 . 1 . 47 . . 70 THR HB . 18006 1
54 . 1 1 6 6 THR HG21 H 1 1.164 0.004 . 1 . 48 . . 70 THR HG21 . 18006 1
55 . 1 1 6 6 THR HG22 H 1 1.164 0.004 . 1 . 48 . . 70 THR HG22 . 18006 1
56 . 1 1 6 6 THR HG23 H 1 1.164 0.004 . 1 . 48 . . 70 THR HG23 . 18006 1
57 . 1 1 6 6 THR CG2 C 13 21.684 0.246 . 1 . 49 . . 70 THR CG2 . 18006 1
58 . 1 1 7 7 HIS N N 15 121.322 0.082 . 1 . 50 . . 71 HIS N . 18006 1
59 . 1 1 7 7 HIS H H 1 8.153 0.004 . 1 . 51 . . 71 HIS H . 18006 1
60 . 1 1 7 7 HIS CA C 13 55.530 0.055 . 1 . 52 . . 71 HIS CA . 18006 1
61 . 1 1 7 7 HIS HA H 1 4.401 0.001 . 1 . 53 . . 71 HIS HA . 18006 1
62 . 1 1 7 7 HIS CB C 13 30.680 0.091 . 1 . 54 . . 71 HIS CB . 18006 1
63 . 1 1 7 7 HIS HB2 H 1 2.648 0.003 . 2 . 55 . . 71 HIS HB2 . 18006 1
64 . 1 1 7 7 HIS HB3 H 1 2.872 0.001 . 2 . 56 . . 71 HIS HB3 . 18006 1
65 . 1 1 7 7 HIS CD2 C 13 119.452 0.002 . 1 . 57 . . 71 HIS CD2 . 18006 1
66 . 1 1 7 7 HIS CE1 C 13 137.084 0.046 . 1 . 58 . . 71 HIS CE1 . 18006 1
67 . 1 1 7 7 HIS HD2 H 1 6.144 0.020 . 1 . 59 . . 71 HIS HD2 . 18006 1
68 . 1 1 7 7 HIS HE1 H 1 7.885 0.011 . 1 . 60 . . 71 HIS HE1 . 18006 1
69 . 1 1 8 8 SER N N 15 119.360 0.052 . 1 . 61 . . 72 SER N . 18006 1
70 . 1 1 8 8 SER H H 1 8.072 0.009 . 1 . 62 . . 72 SER H . 18006 1
71 . 1 1 8 8 SER CA C 13 57.127 0.047 . 1 . 63 . . 72 SER CA . 18006 1
72 . 1 1 8 8 SER HA H 1 4.399 0.007 . 1 . 64 . . 72 SER HA . 18006 1
73 . 1 1 8 8 SER CB C 13 63.334 0.041 . 1 . 65 . . 72 SER CB . 18006 1
74 . 1 1 8 8 SER HB2 H 1 3.564 0.020 . 2 . 66 . . 72 SER HB2 . 18006 1
75 . 1 1 8 8 SER HB3 H 1 3.658 0.020 . 2 . 67 . . 72 SER HB3 . 18006 1
76 . 1 1 9 9 TRP N N 15 125.328 0.125 . 1 . 68 . . 73 TRP N . 18006 1
77 . 1 1 9 9 TRP H H 1 8.453 0.005 . 1 . 69 . . 73 TRP H . 18006 1
78 . 1 1 9 9 TRP CA C 13 56.905 0.200 . 1 . 70 . . 73 TRP CA . 18006 1
79 . 1 1 9 9 TRP HA H 1 4.762 0.020 . 1 . 71 . . 73 TRP HA . 18006 1
80 . 1 1 9 9 TRP CB C 13 32.180 0.155 . 1 . 72 . . 73 TRP CB . 18006 1
81 . 1 1 9 9 TRP HB2 H 1 2.893 0.001 . 2 . 73 . . 73 TRP HB2 . 18006 1
82 . 1 1 9 9 TRP HB3 H 1 3.046 0.020 . 2 . 74 . . 73 TRP HB3 . 18006 1
83 . 1 1 9 9 TRP CD1 C 13 127.492 0.047 . 1 . 75 . . 73 TRP CD1 . 18006 1
84 . 1 1 9 9 TRP CE3 C 13 122.353 0.002 . 1 . 76 . . 73 TRP CE3 . 18006 1
85 . 1 1 9 9 TRP NE1 N 15 128.762 0.193 . 1 . 77 . . 73 TRP NE1 . 18006 1
86 . 1 1 9 9 TRP HD1 H 1 7.175 0.003 . 1 . 78 . . 73 TRP HD1 . 18006 1
87 . 1 1 9 9 TRP HE3 H 1 8.067 0.005 . 1 . 79 . . 73 TRP HE3 . 18006 1
88 . 1 1 9 9 TRP CZ3 C 13 121.213 0.026 . 1 . 80 . . 73 TRP CZ3 . 18006 1
89 . 1 1 9 9 TRP CZ2 C 13 113.716 0.090 . 1 . 81 . . 73 TRP CZ2 . 18006 1
90 . 1 1 9 9 TRP HE1 H 1 10.271 0.016 . 1 . 82 . . 73 TRP HE1 . 18006 1
91 . 1 1 9 9 TRP HZ3 H 1 7.215 0.005 . 1 . 83 . . 73 TRP HZ3 . 18006 1
92 . 1 1 9 9 TRP CH2 C 13 123.545 0.125 . 1 . 84 . . 73 TRP CH2 . 18006 1
93 . 1 1 9 9 TRP HZ2 H 1 6.834 0.002 . 1 . 85 . . 73 TRP HZ2 . 18006 1
94 . 1 1 9 9 TRP HH2 H 1 6.665 0.005 . 1 . 86 . . 73 TRP HH2 . 18006 1
95 . 1 1 10 10 LYS N N 15 120.976 0.076 . 1 . 87 . . 74 LYS N . 18006 1
96 . 1 1 10 10 LYS H H 1 9.004 0.006 . 1 . 88 . . 74 LYS H . 18006 1
97 . 1 1 10 10 LYS CA C 13 54.343 0.014 . 1 . 89 . . 74 LYS CA . 18006 1
98 . 1 1 10 10 LYS HA H 1 4.617 0.004 . 1 . 90 . . 74 LYS HA . 18006 1
99 . 1 1 10 10 LYS CB C 13 35.885 0.016 . 1 . 91 . . 74 LYS CB . 18006 1
100 . 1 1 10 10 LYS HB2 H 1 1.730 0.020 . 2 . 92 . . 74 LYS HB2 . 18006 1
101 . 1 1 10 10 LYS HB3 H 1 1.776 0.020 . 2 . 93 . . 74 LYS HB3 . 18006 1
102 . 1 1 10 10 LYS CG C 13 23.703 0.092 . 1 . 94 . . 74 LYS CG . 18006 1
103 . 1 1 10 10 LYS HG2 H 1 1.318 0.020 . 2 . 95 . . 74 LYS HG2 . 18006 1
104 . 1 1 10 10 LYS HG3 H 1 1.530 0.003 . 2 . 96 . . 74 LYS HG3 . 18006 1
105 . 1 1 10 10 LYS CD C 13 28.988 0.012 . 1 . 97 . . 74 LYS CD . 18006 1
106 . 1 1 10 10 LYS HD3 H 1 1.682 0.020 . 1 . 98 . . 74 LYS HD3 . 18006 1
107 . 1 1 10 10 LYS CE C 13 42.049 0.065 . 1 . 99 . . 74 LYS CE . 18006 1
108 . 1 1 10 10 LYS HE3 H 1 3.012 0.009 . 1 . 100 . . 74 LYS HE3 . 18006 1
109 . 1 1 10 10 LYS HD2 H 1 1.682 0.020 . 1 . 603 . . 74 LYS HD2 . 18006 1
110 . 1 1 10 10 LYS HE2 H 1 3.012 0.009 . 1 . 604 . . 74 LYS HE2 . 18006 1
111 . 1 1 11 11 VAL N N 15 120.708 0.012 . 1 . 101 . . 75 VAL N . 18006 1
112 . 1 1 11 11 VAL H H 1 8.424 0.020 . 1 . 102 . . 75 VAL H . 18006 1
113 . 1 1 11 11 VAL CA C 13 65.871 0.005 . 1 . 103 . . 75 VAL CA . 18006 1
114 . 1 1 11 11 VAL HA H 1 3.221 0.005 . 1 . 104 . . 75 VAL HA . 18006 1
115 . 1 1 11 11 VAL CB C 13 31.517 0.181 . 1 . 105 . . 75 VAL CB . 18006 1
116 . 1 1 11 11 VAL HB H 1 1.879 0.026 . 1 . 106 . . 75 VAL HB . 18006 1
117 . 1 1 11 11 VAL HG11 H 1 0.909 0.004 . 2 . 107 . . 75 VAL HG11 . 18006 1
118 . 1 1 11 11 VAL HG12 H 1 0.909 0.004 . 2 . 107 . . 75 VAL HG12 . 18006 1
119 . 1 1 11 11 VAL HG13 H 1 0.909 0.004 . 2 . 107 . . 75 VAL HG13 . 18006 1
120 . 1 1 11 11 VAL HG21 H 1 0.968 0.020 . 2 . 108 . . 75 VAL HG21 . 18006 1
121 . 1 1 11 11 VAL HG22 H 1 0.968 0.020 . 2 . 108 . . 75 VAL HG22 . 18006 1
122 . 1 1 11 11 VAL HG23 H 1 0.968 0.020 . 2 . 108 . . 75 VAL HG23 . 18006 1
123 . 1 1 11 11 VAL CG1 C 13 21.460 0.040 . 2 . 109 . . 75 VAL CG1 . 18006 1
124 . 1 1 11 11 VAL CG2 C 13 23.038 0.047 . 2 . 110 . . 75 VAL CG2 . 18006 1
125 . 1 1 12 12 GLY N N 15 117.032 0.028 . 1 . 111 . . 76 GLY N . 18006 1
126 . 1 1 12 12 GLY H H 1 8.946 0.005 . 1 . 112 . . 76 GLY H . 18006 1
127 . 1 1 12 12 GLY CA C 13 44.512 0.072 . 1 . 113 . . 76 GLY CA . 18006 1
128 . 1 1 12 12 GLY HA2 H 1 3.716 0.020 . 2 . 114 . . 76 GLY HA2 . 18006 1
129 . 1 1 12 12 GLY HA3 H 1 4.448 0.020 . 2 . 115 . . 76 GLY HA3 . 18006 1
130 . 1 1 13 13 ASP N N 15 121.248 0.013 . 1 . 116 . . 77 ASP N . 18006 1
131 . 1 1 13 13 ASP H H 1 8.073 0.009 . 1 . 117 . . 77 ASP H . 18006 1
132 . 1 1 13 13 ASP CA C 13 55.578 0.167 . 1 . 118 . . 77 ASP CA . 18006 1
133 . 1 1 13 13 ASP HA H 1 4.677 0.015 . 1 . 119 . . 77 ASP HA . 18006 1
134 . 1 1 13 13 ASP CB C 13 41.705 0.159 . 1 . 120 . . 77 ASP CB . 18006 1
135 . 1 1 13 13 ASP HB2 H 1 3.004 0.020 . 2 . 121 . . 77 ASP HB2 . 18006 1
136 . 1 1 13 13 ASP HB3 H 1 3.242 0.012 . 2 . 122 . . 77 ASP HB3 . 18006 1
137 . 1 1 14 14 LYS N N 15 119.008 0.053 . 1 . 123 . . 78 LYS N . 18006 1
138 . 1 1 14 14 LYS H H 1 8.450 0.008 . 1 . 124 . . 78 LYS H . 18006 1
139 . 1 1 14 14 LYS CA C 13 54.580 0.008 . 1 . 125 . . 78 LYS CA . 18006 1
140 . 1 1 14 14 LYS HA H 1 5.237 0.012 . 1 . 126 . . 78 LYS HA . 18006 1
141 . 1 1 14 14 LYS CB C 13 33.758 0.005 . 1 . 127 . . 78 LYS CB . 18006 1
142 . 1 1 14 14 LYS HB3 H 1 1.873 0.008 . 1 . 128 . . 78 LYS HB3 . 18006 1
143 . 1 1 14 14 LYS CG C 13 25.285 0.043 . 1 . 129 . . 78 LYS CG . 18006 1
144 . 1 1 14 14 LYS HG2 H 1 1.594 0.001 . 2 . 130 . . 78 LYS HG2 . 18006 1
145 . 1 1 14 14 LYS HG3 H 1 1.667 0.020 . 2 . 131 . . 78 LYS HG3 . 18006 1
146 . 1 1 14 14 LYS CD C 13 28.896 0.069 . 1 . 132 . . 78 LYS CD . 18006 1
147 . 1 1 14 14 LYS HD3 H 1 1.715 0.003 . 1 . 133 . . 78 LYS HD3 . 18006 1
148 . 1 1 14 14 LYS HB2 H 1 1.873 0.008 . 1 . 605 . . 78 LYS HB2 . 18006 1
149 . 1 1 14 14 LYS HD2 H 1 1.715 0.003 . 1 . 606 . . 78 LYS HD2 . 18006 1
150 . 1 1 15 15 CYS N N 15 115.546 0.047 . 1 . 134 . . 79 CYS N . 18006 1
151 . 1 1 15 15 CYS H H 1 8.877 0.005 . 1 . 135 . . 79 CYS H . 18006 1
152 . 1 1 15 15 CYS CA C 13 55.577 0.043 . 1 . 136 . . 79 CYS CA . 18006 1
153 . 1 1 15 15 CYS HA H 1 5.082 0.004 . 1 . 137 . . 79 CYS HA . 18006 1
154 . 1 1 15 15 CYS CB C 13 32.172 0.049 . 1 . 138 . . 79 CYS CB . 18006 1
155 . 1 1 15 15 CYS HB2 H 1 2.359 0.001 . 2 . 139 . . 79 CYS HB2 . 18006 1
156 . 1 1 15 15 CYS HB3 H 1 2.702 0.006 . 2 . 140 . . 79 CYS HB3 . 18006 1
157 . 1 1 15 15 CYS HG H 1 0.710 0.002 . 1 . 141 . . 79 CYS HG . 18006 1
158 . 1 1 16 16 MET N N 15 116.620 0.024 . 1 . 142 . . 80 MET N . 18006 1
159 . 1 1 16 16 MET H H 1 9.166 0.004 . 1 . 143 . . 80 MET H . 18006 1
160 . 1 1 16 16 MET CA C 13 53.354 0.038 . 1 . 144 . . 80 MET CA . 18006 1
161 . 1 1 16 16 MET HA H 1 5.238 0.004 . 1 . 145 . . 80 MET HA . 18006 1
162 . 1 1 16 16 MET CB C 13 32.874 0.105 . 1 . 146 . . 80 MET CB . 18006 1
163 . 1 1 16 16 MET HB2 H 1 1.715 0.020 . 2 . 147 . . 80 MET HB2 . 18006 1
164 . 1 1 16 16 MET HB3 H 1 1.815 0.010 . 2 . 148 . . 80 MET HB3 . 18006 1
165 . 1 1 16 16 MET CG C 13 32.053 0.072 . 1 . 149 . . 80 MET CG . 18006 1
166 . 1 1 16 16 MET HG2 H 1 2.334 0.020 . 2 . 150 . . 80 MET HG2 . 18006 1
167 . 1 1 16 16 MET HG3 H 1 2.634 0.020 . 2 . 151 . . 80 MET HG3 . 18006 1
168 . 1 1 16 16 MET HE1 H 1 1.982 0.001 . 1 . 152 . . 80 MET HE1 . 18006 1
169 . 1 1 16 16 MET HE2 H 1 1.982 0.001 . 1 . 152 . . 80 MET HE2 . 18006 1
170 . 1 1 16 16 MET HE3 H 1 1.982 0.001 . 1 . 152 . . 80 MET HE3 . 18006 1
171 . 1 1 16 16 MET CE C 13 16.557 0.020 . 1 . 153 . . 80 MET CE . 18006 1
172 . 1 1 17 17 ALA N N 15 125.115 0.095 . 1 . 154 . . 81 ALA N . 18006 1
173 . 1 1 17 17 ALA H H 1 8.921 0.012 . 1 . 155 . . 81 ALA H . 18006 1
174 . 1 1 17 17 ALA CA C 13 50.343 0.095 . 1 . 156 . . 81 ALA CA . 18006 1
175 . 1 1 17 17 ALA HA H 1 4.923 0.020 . 1 . 157 . . 81 ALA HA . 18006 1
176 . 1 1 17 17 ALA HB1 H 1 1.110 0.020 . 1 . 158 . . 81 ALA HB1 . 18006 1
177 . 1 1 17 17 ALA HB2 H 1 1.110 0.020 . 1 . 158 . . 81 ALA HB2 . 18006 1
178 . 1 1 17 17 ALA HB3 H 1 1.110 0.020 . 1 . 158 . . 81 ALA HB3 . 18006 1
179 . 1 1 17 17 ALA CB C 13 23.848 0.036 . 1 . 159 . . 81 ALA CB . 18006 1
180 . 1 1 18 18 VAL N N 15 121.936 0.036 . 1 . 160 . . 82 VAL N . 18006 1
181 . 1 1 18 18 VAL H H 1 8.455 0.002 . 1 . 161 . . 82 VAL H . 18006 1
182 . 1 1 18 18 VAL CA C 13 62.202 0.058 . 1 . 162 . . 82 VAL CA . 18006 1
183 . 1 1 18 18 VAL HA H 1 4.312 0.006 . 1 . 163 . . 82 VAL HA . 18006 1
184 . 1 1 18 18 VAL CB C 13 32.723 0.200 . 1 . 164 . . 82 VAL CB . 18006 1
185 . 1 1 18 18 VAL HB H 1 1.907 0.009 . 1 . 165 . . 82 VAL HB . 18006 1
186 . 1 1 18 18 VAL HG11 H 1 0.674 0.020 . 2 . 166 . . 82 VAL HG11 . 18006 1
187 . 1 1 18 18 VAL HG12 H 1 0.674 0.020 . 2 . 166 . . 82 VAL HG12 . 18006 1
188 . 1 1 18 18 VAL HG13 H 1 0.674 0.020 . 2 . 166 . . 82 VAL HG13 . 18006 1
189 . 1 1 18 18 VAL HG21 H 1 0.917 0.020 . 2 . 167 . . 82 VAL HG21 . 18006 1
190 . 1 1 18 18 VAL HG22 H 1 0.917 0.020 . 2 . 167 . . 82 VAL HG22 . 18006 1
191 . 1 1 18 18 VAL HG23 H 1 0.917 0.020 . 2 . 167 . . 82 VAL HG23 . 18006 1
192 . 1 1 18 18 VAL CG1 C 13 21.078 0.088 . 2 . 168 . . 82 VAL CG1 . 18006 1
193 . 1 1 18 18 VAL CG2 C 13 22.395 0.137 . 2 . 169 . . 82 VAL CG2 . 18006 1
194 . 1 1 19 19 TRP N N 15 130.954 0.137 . 1 . 170 . . 83 TRP N . 18006 1
195 . 1 1 19 19 TRP H H 1 9.264 0.002 . 1 . 171 . . 83 TRP H . 18006 1
196 . 1 1 19 19 TRP CA C 13 54.483 0.065 . 1 . 172 . . 83 TRP CA . 18006 1
197 . 1 1 19 19 TRP HA H 1 5.231 0.002 . 1 . 173 . . 83 TRP HA . 18006 1
198 . 1 1 19 19 TRP CB C 13 29.261 0.001 . 1 . 174 . . 83 TRP CB . 18006 1
199 . 1 1 19 19 TRP HB2 H 1 2.341 0.020 . 2 . 175 . . 83 TRP HB2 . 18006 1
200 . 1 1 19 19 TRP HB3 H 1 3.890 0.020 . 2 . 176 . . 83 TRP HB3 . 18006 1
201 . 1 1 19 19 TRP CD1 C 13 125.509 0.074 . 1 . 177 . . 83 TRP CD1 . 18006 1
202 . 1 1 19 19 TRP CE3 C 13 121.700 0.054 . 1 . 178 . . 83 TRP CE3 . 18006 1
203 . 1 1 19 19 TRP NE1 N 15 128.898 0.060 . 1 . 179 . . 83 TRP NE1 . 18006 1
204 . 1 1 19 19 TRP HD1 H 1 7.552 0.011 . 1 . 180 . . 83 TRP HD1 . 18006 1
205 . 1 1 19 19 TRP HE3 H 1 7.529 0.004 . 1 . 181 . . 83 TRP HE3 . 18006 1
206 . 1 1 19 19 TRP CZ3 C 13 121.362 0.237 . 1 . 182 . . 83 TRP CZ3 . 18006 1
207 . 1 1 19 19 TRP CZ2 C 13 114.600 0.047 . 1 . 183 . . 83 TRP CZ2 . 18006 1
208 . 1 1 19 19 TRP HE1 H 1 10.107 0.009 . 1 . 184 . . 83 TRP HE1 . 18006 1
209 . 1 1 19 19 TRP HZ3 H 1 6.640 0.004 . 1 . 185 . . 83 TRP HZ3 . 18006 1
210 . 1 1 19 19 TRP CH2 C 13 125.207 0.185 . 1 . 186 . . 83 TRP CH2 . 18006 1
211 . 1 1 19 19 TRP HZ2 H 1 7.139 0.005 . 1 . 187 . . 83 TRP HZ2 . 18006 1
212 . 1 1 19 19 TRP HH2 H 1 6.884 0.011 . 1 . 188 . . 83 TRP HH2 . 18006 1
213 . 1 1 20 20 SER N N 15 126.957 0.015 . 1 . 189 . . 84 SER N . 18006 1
214 . 1 1 20 20 SER H H 1 9.571 0.014 . 1 . 190 . . 84 SER H . 18006 1
215 . 1 1 20 20 SER CA C 13 61.606 0.013 . 1 . 191 . . 84 SER CA . 18006 1
216 . 1 1 20 20 SER HA H 1 3.888 0.020 . 1 . 192 . . 84 SER HA . 18006 1
217 . 1 1 20 20 SER CB C 13 62.215 0.028 . 1 . 193 . . 84 SER CB . 18006 1
218 . 1 1 20 20 SER HB2 H 1 3.736 0.001 . 2 . 194 . . 84 SER HB2 . 18006 1
219 . 1 1 20 20 SER HB3 H 1 3.964 0.020 . 2 . 195 . . 84 SER HB3 . 18006 1
220 . 1 1 21 21 GLU N N 15 117.163 0.046 . 1 . 196 . . 85 GLU N . 18006 1
221 . 1 1 21 21 GLU H H 1 5.068 0.020 . 1 . 197 . . 85 GLU H . 18006 1
222 . 1 1 21 21 GLU CA C 13 58.204 0.197 . 1 . 198 . . 85 GLU CA . 18006 1
223 . 1 1 21 21 GLU HA H 1 3.533 0.001 . 1 . 199 . . 85 GLU HA . 18006 1
224 . 1 1 21 21 GLU CB C 13 27.856 0.025 . 1 . 200 . . 85 GLU CB . 18006 1
225 . 1 1 21 21 GLU HB2 H 1 -0.254 0.002 . 2 . 201 . . 85 GLU HB2 . 18006 1
226 . 1 1 21 21 GLU HB3 H 1 0.073 0.001 . 2 . 202 . . 85 GLU HB3 . 18006 1
227 . 1 1 21 21 GLU CG C 13 35.963 0.037 . 1 . 203 . . 85 GLU CG . 18006 1
228 . 1 1 21 21 GLU HG2 H 1 1.517 0.003 . 2 . 204 . . 85 GLU HG2 . 18006 1
229 . 1 1 21 21 GLU HG3 H 1 1.622 0.015 . 2 . 205 . . 85 GLU HG3 . 18006 1
230 . 1 1 22 22 ASP N N 15 112.871 0.009 . 1 . 206 . . 86 ASP N . 18006 1
231 . 1 1 22 22 ASP H H 1 6.399 0.013 . 1 . 207 . . 86 ASP H . 18006 1
232 . 1 1 22 22 ASP CA C 13 52.529 0.084 . 1 . 208 . . 86 ASP CA . 18006 1
233 . 1 1 22 22 ASP HA H 1 4.671 0.002 . 1 . 209 . . 86 ASP HA . 18006 1
234 . 1 1 22 22 ASP CB C 13 42.323 0.101 . 1 . 210 . . 86 ASP CB . 18006 1
235 . 1 1 22 22 ASP HB2 H 1 2.261 0.003 . 2 . 211 . . 86 ASP HB2 . 18006 1
236 . 1 1 22 22 ASP HB3 H 1 3.042 0.004 . 2 . 212 . . 86 ASP HB3 . 18006 1
237 . 1 1 23 23 GLY N N 15 110.177 0.024 . 1 . 213 . . 87 GLY N . 18006 1
238 . 1 1 23 23 GLY H H 1 8.576 0.001 . 1 . 214 . . 87 GLY H . 18006 1
239 . 1 1 23 23 GLY CA C 13 46.481 0.077 . 1 . 215 . . 87 GLY CA . 18006 1
240 . 1 1 23 23 GLY HA2 H 1 3.570 0.020 . 2 . 216 . . 87 GLY HA2 . 18006 1
241 . 1 1 23 23 GLY HA3 H 1 3.995 0.020 . 2 . 217 . . 87 GLY HA3 . 18006 1
242 . 1 1 24 24 GLN N N 15 120.900 0.013 . 1 . 218 . . 88 GLN N . 18006 1
243 . 1 1 24 24 GLN H H 1 8.898 0.003 . 1 . 219 . . 88 GLN H . 18006 1
244 . 1 1 24 24 GLN CA C 13 53.927 0.017 . 1 . 220 . . 88 GLN CA . 18006 1
245 . 1 1 24 24 GLN HA H 1 4.483 0.010 . 1 . 221 . . 88 GLN HA . 18006 1
246 . 1 1 24 24 GLN CB C 13 29.321 0.096 . 1 . 222 . . 88 GLN CB . 18006 1
247 . 1 1 24 24 GLN HB2 H 1 1.885 0.020 . 2 . 223 . . 88 GLN HB2 . 18006 1
248 . 1 1 24 24 GLN HB3 H 1 2.229 0.020 . 2 . 224 . . 88 GLN HB3 . 18006 1
249 . 1 1 24 24 GLN CG C 13 33.994 0.119 . 1 . 225 . . 88 GLN CG . 18006 1
250 . 1 1 24 24 GLN HG2 H 1 2.100 0.020 . 2 . 226 . . 88 GLN HG2 . 18006 1
251 . 1 1 24 24 GLN HG3 H 1 2.246 0.001 . 2 . 227 . . 88 GLN HG3 . 18006 1
252 . 1 1 24 24 GLN NE2 N 15 113.264 0.136 . 1 . 228 . . 88 GLN NE2 . 18006 1
253 . 1 1 24 24 GLN HE21 H 1 7.317 0.001 . 1 . 229 . . 88 GLN HE21 . 18006 1
254 . 1 1 24 24 GLN HE22 H 1 6.845 0.007 . 1 . 230 . . 88 GLN HE22 . 18006 1
255 . 1 1 25 25 CYS N N 15 117.736 0.027 . 1 . 231 . . 89 CYS N . 18006 1
256 . 1 1 25 25 CYS H H 1 8.191 0.005 . 1 . 232 . . 89 CYS H . 18006 1
257 . 1 1 25 25 CYS CA C 13 58.103 0.021 . 1 . 233 . . 89 CYS CA . 18006 1
258 . 1 1 25 25 CYS HA H 1 5.105 0.002 . 1 . 234 . . 89 CYS HA . 18006 1
259 . 1 1 25 25 CYS CB C 13 28.922 0.021 . 1 . 235 . . 89 CYS CB . 18006 1
260 . 1 1 25 25 CYS HB2 H 1 2.513 0.020 . 2 . 236 . . 89 CYS HB2 . 18006 1
261 . 1 1 25 25 CYS HB3 H 1 2.699 0.003 . 2 . 237 . . 89 CYS HB3 . 18006 1
262 . 1 1 26 26 TYR N N 15 121.902 0.075 . 1 . 238 . . 90 TYR N . 18006 1
263 . 1 1 26 26 TYR H H 1 9.161 0.003 . 1 . 239 . . 90 TYR H . 18006 1
264 . 1 1 26 26 TYR CA C 13 57.024 0.082 . 1 . 240 . . 90 TYR CA . 18006 1
265 . 1 1 26 26 TYR HA H 1 4.826 0.001 . 1 . 241 . . 90 TYR HA . 18006 1
266 . 1 1 26 26 TYR CB C 13 43.787 0.040 . 1 . 242 . . 90 TYR CB . 18006 1
267 . 1 1 26 26 TYR HB2 H 1 2.807 0.020 . 2 . 243 . . 90 TYR HB2 . 18006 1
268 . 1 1 26 26 TYR HB3 H 1 3.563 0.013 . 2 . 244 . . 90 TYR HB3 . 18006 1
269 . 1 1 26 26 TYR HD1 H 1 7.103 0.017 . 3 . 245 . . 90 TYR HD1 . 18006 1
270 . 1 1 26 26 TYR HD2 H 1 7.103 0.017 . 3 . 245 . . 90 TYR HD2 . 18006 1
271 . 1 1 26 26 TYR HE1 H 1 7.305 0.006 . 3 . 246 . . 90 TYR HE1 . 18006 1
272 . 1 1 26 26 TYR HE2 H 1 7.305 0.006 . 3 . 246 . . 90 TYR HE2 . 18006 1
273 . 1 1 26 26 TYR CE1 C 13 118.517 0.096 . 3 . 247 . . 90 TYR CE1 . 18006 1
274 . 1 1 26 26 TYR CE2 C 13 118.517 0.096 . 3 . 247 . . 90 TYR CE2 . 18006 1
275 . 1 1 26 26 TYR CD1 C 13 134.301 0.213 . 3 . 248 . . 90 TYR CD1 . 18006 1
276 . 1 1 26 26 TYR CD2 C 13 134.301 0.213 . 3 . 248 . . 90 TYR CD2 . 18006 1
277 . 1 1 27 27 GLU N N 15 122.378 0.029 . 1 . 249 . . 91 GLU N . 18006 1
278 . 1 1 27 27 GLU H H 1 8.834 0.017 . 1 . 250 . . 91 GLU H . 18006 1
279 . 1 1 27 27 GLU CA C 13 57.583 0.090 . 1 . 251 . . 91 GLU CA . 18006 1
280 . 1 1 27 27 GLU HA H 1 5.012 0.001 . 1 . 252 . . 91 GLU HA . 18006 1
281 . 1 1 27 27 GLU CB C 13 30.446 0.103 . 1 . 253 . . 91 GLU CB . 18006 1
282 . 1 1 27 27 GLU HB2 H 1 2.026 0.020 . 2 . 254 . . 91 GLU HB2 . 18006 1
283 . 1 1 27 27 GLU HB3 H 1 2.158 0.020 . 2 . 255 . . 91 GLU HB3 . 18006 1
284 . 1 1 27 27 GLU CG C 13 37.151 0.050 . 1 . 256 . . 91 GLU CG . 18006 1
285 . 1 1 27 27 GLU HG2 H 1 2.308 0.020 . 2 . 257 . . 91 GLU HG2 . 18006 1
286 . 1 1 27 27 GLU HG3 H 1 2.401 0.015 . 2 . 258 . . 91 GLU HG3 . 18006 1
287 . 1 1 28 28 ALA N N 15 129.929 0.038 . 1 . 259 . . 92 ALA N . 18006 1
288 . 1 1 28 28 ALA H H 1 9.765 0.004 . 1 . 260 . . 92 ALA H . 18006 1
289 . 1 1 28 28 ALA CA C 13 51.035 0.087 . 1 . 261 . . 92 ALA CA . 18006 1
290 . 1 1 28 28 ALA HA H 1 5.019 0.020 . 1 . 262 . . 92 ALA HA . 18006 1
291 . 1 1 28 28 ALA HB1 H 1 0.791 0.020 . 1 . 263 . . 92 ALA HB1 . 18006 1
292 . 1 1 28 28 ALA HB2 H 1 0.791 0.020 . 1 . 263 . . 92 ALA HB2 . 18006 1
293 . 1 1 28 28 ALA HB3 H 1 0.791 0.020 . 1 . 263 . . 92 ALA HB3 . 18006 1
294 . 1 1 28 28 ALA CB C 13 24.309 0.004 . 1 . 264 . . 92 ALA CB . 18006 1
295 . 1 1 29 29 GLU N N 15 118.276 0.067 . 1 . 265 . . 93 GLU N . 18006 1
296 . 1 1 29 29 GLU H H 1 8.175 0.003 . 1 . 266 . . 93 GLU H . 18006 1
297 . 1 1 29 29 GLU CA C 13 54.225 0.012 . 1 . 267 . . 93 GLU CA . 18006 1
298 . 1 1 29 29 GLU HA H 1 5.147 0.001 . 1 . 268 . . 93 GLU HA . 18006 1
299 . 1 1 29 29 GLU CB C 13 33.774 0.034 . 1 . 269 . . 93 GLU CB . 18006 1
300 . 1 1 29 29 GLU HB3 H 1 1.804 0.006 . 1 . 270 . . 93 GLU HB3 . 18006 1
301 . 1 1 29 29 GLU CG C 13 36.654 0.005 . 1 . 271 . . 93 GLU CG . 18006 1
302 . 1 1 29 29 GLU HG3 H 1 1.939 0.010 . 1 . 272 . . 93 GLU HG3 . 18006 1
303 . 1 1 29 29 GLU HB2 H 1 1.804 0.006 . 1 . 607 . . 93 GLU HB2 . 18006 1
304 . 1 1 29 29 GLU HG2 H 1 1.939 0.010 . 1 . 608 . . 93 GLU HG2 . 18006 1
305 . 1 1 30 30 ILE N N 15 122.820 0.022 . 1 . 273 . . 94 ILE N . 18006 1
306 . 1 1 30 30 ILE H H 1 8.372 0.019 . 1 . 274 . . 94 ILE H . 18006 1
307 . 1 1 30 30 ILE CA C 13 63.164 0.200 . 1 . 275 . . 94 ILE CA . 18006 1
308 . 1 1 30 30 ILE HA H 1 3.874 0.020 . 1 . 276 . . 94 ILE HA . 18006 1
309 . 1 1 30 30 ILE CB C 13 38.290 0.017 . 1 . 277 . . 94 ILE CB . 18006 1
310 . 1 1 30 30 ILE HB H 1 1.918 0.001 . 1 . 278 . . 94 ILE HB . 18006 1
311 . 1 1 30 30 ILE HG21 H 1 0.654 0.020 . 1 . 279 . . 94 ILE HG21 . 18006 1
312 . 1 1 30 30 ILE HG22 H 1 0.654 0.020 . 1 . 279 . . 94 ILE HG22 . 18006 1
313 . 1 1 30 30 ILE HG23 H 1 0.654 0.020 . 1 . 279 . . 94 ILE HG23 . 18006 1
314 . 1 1 30 30 ILE CG2 C 13 18.594 0.200 . 1 . 280 . . 94 ILE CG2 . 18006 1
315 . 1 1 30 30 ILE CG1 C 13 28.084 0.030 . 1 . 281 . . 94 ILE CG1 . 18006 1
316 . 1 1 30 30 ILE HG12 H 1 0.387 0.007 . 2 . 282 . . 94 ILE HG12 . 18006 1
317 . 1 1 30 30 ILE HG13 H 1 1.543 0.020 . 2 . 283 . . 94 ILE HG13 . 18006 1
318 . 1 1 30 30 ILE HD11 H 1 0.506 0.001 . 1 . 284 . . 94 ILE HD11 . 18006 1
319 . 1 1 30 30 ILE HD12 H 1 0.506 0.001 . 1 . 284 . . 94 ILE HD12 . 18006 1
320 . 1 1 30 30 ILE HD13 H 1 0.506 0.001 . 1 . 284 . . 94 ILE HD13 . 18006 1
321 . 1 1 30 30 ILE CD1 C 13 14.853 0.022 . 1 . 285 . . 94 ILE CD1 . 18006 1
322 . 1 1 31 31 GLU N N 15 129.962 0.013 . 1 . 286 . . 95 GLU N . 18006 1
323 . 1 1 31 31 GLU H H 1 9.564 0.005 . 1 . 287 . . 95 GLU H . 18006 1
324 . 1 1 31 31 GLU CA C 13 57.236 0.100 . 1 . 288 . . 95 GLU CA . 18006 1
325 . 1 1 31 31 GLU HA H 1 4.546 0.001 . 1 . 289 . . 95 GLU HA . 18006 1
326 . 1 1 31 31 GLU CB C 13 30.849 0.057 . 1 . 290 . . 95 GLU CB . 18006 1
327 . 1 1 31 31 GLU HB2 H 1 1.728 0.020 . 2 . 291 . . 95 GLU HB2 . 18006 1
328 . 1 1 31 31 GLU HB3 H 1 2.041 0.002 . 2 . 292 . . 95 GLU HB3 . 18006 1
329 . 1 1 31 31 GLU CG C 13 35.073 0.064 . 1 . 293 . . 95 GLU CG . 18006 1
330 . 1 1 31 31 GLU HG2 H 1 2.132 0.005 . 2 . 294 . . 95 GLU HG2 . 18006 1
331 . 1 1 31 31 GLU HG3 H 1 2.236 0.020 . 2 . 295 . . 95 GLU HG3 . 18006 1
332 . 1 1 32 32 GLU N N 15 116.652 0.012 . 1 . 296 . . 96 GLU N . 18006 1
333 . 1 1 32 32 GLU H H 1 7.726 0.004 . 1 . 297 . . 96 GLU H . 18006 1
334 . 1 1 32 32 GLU CA C 13 55.992 0.017 . 1 . 298 . . 96 GLU CA . 18006 1
335 . 1 1 32 32 GLU HA H 1 4.446 0.002 . 1 . 299 . . 96 GLU HA . 18006 1
336 . 1 1 32 32 GLU CB C 13 33.809 0.003 . 1 . 300 . . 96 GLU CB . 18006 1
337 . 1 1 32 32 GLU HB3 H 1 1.930 0.020 . 1 . 301 . . 96 GLU HB3 . 18006 1
338 . 1 1 32 32 GLU CG C 13 36.246 0.051 . 1 . 302 . . 96 GLU CG . 18006 1
339 . 1 1 32 32 GLU HG3 H 1 2.169 0.020 . 1 . 303 . . 96 GLU HG3 . 18006 1
340 . 1 1 32 32 GLU HB2 H 1 1.930 0.020 . 1 . 609 . . 96 GLU HB2 . 18006 1
341 . 1 1 32 32 GLU HG2 H 1 2.169 0.020 . 1 . 610 . . 96 GLU HG2 . 18006 1
342 . 1 1 33 33 ILE N N 15 123.735 0.026 . 1 . 304 . . 97 ILE N . 18006 1
343 . 1 1 33 33 ILE H H 1 8.829 0.004 . 1 . 305 . . 97 ILE H . 18006 1
344 . 1 1 33 33 ILE CA C 13 61.079 0.108 . 1 . 306 . . 97 ILE CA . 18006 1
345 . 1 1 33 33 ILE HA H 1 4.481 0.006 . 1 . 307 . . 97 ILE HA . 18006 1
346 . 1 1 33 33 ILE CB C 13 41.718 0.122 . 1 . 308 . . 97 ILE CB . 18006 1
347 . 1 1 33 33 ILE HB H 1 1.629 0.017 . 1 . 309 . . 97 ILE HB . 18006 1
348 . 1 1 33 33 ILE HG21 H 1 0.858 0.020 . 1 . 310 . . 97 ILE HG21 . 18006 1
349 . 1 1 33 33 ILE HG22 H 1 0.858 0.020 . 1 . 310 . . 97 ILE HG22 . 18006 1
350 . 1 1 33 33 ILE HG23 H 1 0.858 0.020 . 1 . 310 . . 97 ILE HG23 . 18006 1
351 . 1 1 33 33 ILE CG2 C 13 17.235 0.012 . 1 . 311 . . 97 ILE CG2 . 18006 1
352 . 1 1 33 33 ILE CG1 C 13 28.867 0.083 . 1 . 312 . . 97 ILE CG1 . 18006 1
353 . 1 1 33 33 ILE HG12 H 1 0.762 0.004 . 2 . 313 . . 97 ILE HG12 . 18006 1
354 . 1 1 33 33 ILE HG13 H 1 1.389 0.022 . 2 . 314 . . 97 ILE HG13 . 18006 1
355 . 1 1 33 33 ILE HD11 H 1 0.770 0.020 . 1 . 315 . . 97 ILE HD11 . 18006 1
356 . 1 1 33 33 ILE HD12 H 1 0.770 0.020 . 1 . 315 . . 97 ILE HD12 . 18006 1
357 . 1 1 33 33 ILE HD13 H 1 0.770 0.020 . 1 . 315 . . 97 ILE HD13 . 18006 1
358 . 1 1 33 33 ILE CD1 C 13 14.023 0.023 . 1 . 316 . . 97 ILE CD1 . 18006 1
359 . 1 1 34 34 ASP N N 15 127.933 0.009 . 1 . 317 . . 98 ASP N . 18006 1
360 . 1 1 34 34 ASP H H 1 8.841 0.005 . 1 . 318 . . 98 ASP H . 18006 1
361 . 1 1 34 34 ASP CA C 13 51.914 0.059 . 1 . 319 . . 98 ASP CA . 18006 1
362 . 1 1 34 34 ASP HA H 1 4.864 0.008 . 1 . 320 . . 98 ASP HA . 18006 1
363 . 1 1 34 34 ASP CB C 13 40.645 0.018 . 1 . 321 . . 98 ASP CB . 18006 1
364 . 1 1 34 34 ASP HB2 H 1 2.365 0.015 . 2 . 322 . . 98 ASP HB2 . 18006 1
365 . 1 1 34 34 ASP HB3 H 1 3.242 0.006 . 2 . 323 . . 98 ASP HB3 . 18006 1
366 . 1 1 35 35 GLU N N 15 124.193 0.008 . 1 . 324 . . 99 GLU N . 18006 1
367 . 1 1 35 35 GLU H H 1 8.989 0.002 . 1 . 325 . . 99 GLU H . 18006 1
368 . 1 1 35 35 GLU CA C 13 59.022 0.029 . 1 . 326 . . 99 GLU CA . 18006 1
369 . 1 1 35 35 GLU HA H 1 3.981 0.005 . 1 . 327 . . 99 GLU HA . 18006 1
370 . 1 1 35 35 GLU CB C 13 29.805 0.160 . 1 . 328 . . 99 GLU CB . 18006 1
371 . 1 1 35 35 GLU HB2 H 1 2.002 0.016 . 2 . 329 . . 99 GLU HB2 . 18006 1
372 . 1 1 35 35 GLU HB3 H 1 2.112 0.020 . 2 . 330 . . 99 GLU HB3 . 18006 1
373 . 1 1 35 35 GLU CG C 13 36.576 0.096 . 1 . 331 . . 99 GLU CG . 18006 1
374 . 1 1 35 35 GLU HG2 H 1 2.252 0.020 . 2 . 332 . . 99 GLU HG2 . 18006 1
375 . 1 1 35 35 GLU HG3 H 1 2.370 0.020 . 2 . 333 . . 99 GLU HG3 . 18006 1
376 . 1 1 36 36 GLU N N 15 119.504 0.083 . 1 . 334 . . 100 GLU N . 18006 1
377 . 1 1 36 36 GLU H H 1 8.366 0.001 . 1 . 335 . . 100 GLU H . 18006 1
378 . 1 1 36 36 GLU CA C 13 59.211 0.020 . 1 . 336 . . 100 GLU CA . 18006 1
379 . 1 1 36 36 GLU HA H 1 4.075 0.005 . 1 . 337 . . 100 GLU HA . 18006 1
380 . 1 1 36 36 GLU CB C 13 29.436 0.074 . 1 . 338 . . 100 GLU CB . 18006 1
381 . 1 1 36 36 GLU HB2 H 1 2.032 0.002 . 2 . 339 . . 100 GLU HB2 . 18006 1
382 . 1 1 36 36 GLU HB3 H 1 2.103 0.020 . 2 . 340 . . 100 GLU HB3 . 18006 1
383 . 1 1 36 36 GLU CG C 13 36.312 0.055 . 1 . 341 . . 100 GLU CG . 18006 1
384 . 1 1 36 36 GLU HG3 H 1 2.244 0.020 . 1 . 342 . . 100 GLU HG3 . 18006 1
385 . 1 1 36 36 GLU HG2 H 1 2.244 0.020 . 1 . 611 . . 100 GLU HG2 . 18006 1
386 . 1 1 37 37 ASN N N 15 113.850 0.018 . 1 . 343 . . 101 ASN N . 18006 1
387 . 1 1 37 37 ASN H H 1 7.649 0.010 . 1 . 344 . . 101 ASN H . 18006 1
388 . 1 1 37 37 ASN CA C 13 53.108 0.200 . 1 . 345 . . 101 ASN CA . 18006 1
389 . 1 1 37 37 ASN HA H 1 4.784 0.001 . 1 . 346 . . 101 ASN HA . 18006 1
390 . 1 1 37 37 ASN CB C 13 39.674 0.050 . 1 . 347 . . 101 ASN CB . 18006 1
391 . 1 1 37 37 ASN HB2 H 1 2.393 0.020 . 2 . 348 . . 101 ASN HB2 . 18006 1
392 . 1 1 37 37 ASN HB3 H 1 2.688 0.020 . 2 . 349 . . 101 ASN HB3 . 18006 1
393 . 1 1 37 37 ASN ND2 N 15 117.186 0.048 . 1 . 350 . . 101 ASN ND2 . 18006 1
394 . 1 1 37 37 ASN HD21 H 1 8.614 0.001 . 1 . 351 . . 101 ASN HD21 . 18006 1
395 . 1 1 37 37 ASN HD22 H 1 6.918 0.001 . 1 . 352 . . 101 ASN HD22 . 18006 1
396 . 1 1 38 38 GLY N N 15 110.321 0.011 . 1 . 353 . . 102 GLY N . 18006 1
397 . 1 1 38 38 GLY H H 1 8.083 0.003 . 1 . 354 . . 102 GLY H . 18006 1
398 . 1 1 38 38 GLY CA C 13 47.076 0.198 . 1 . 355 . . 102 GLY CA . 18006 1
399 . 1 1 38 38 GLY HA3 H 1 4.008 0.021 . 1 . 356 . . 102 GLY HA3 . 18006 1
400 . 1 1 38 38 GLY HA2 H 1 4.008 0.021 . 1 . 612 . . 102 GLY HA2 . 18006 1
401 . 1 1 39 39 THR N N 15 110.409 0.035 . 1 . 357 . . 103 THR N . 18006 1
402 . 1 1 39 39 THR H H 1 8.100 0.020 . 1 . 358 . . 103 THR H . 18006 1
403 . 1 1 39 39 THR CA C 13 59.697 0.062 . 1 . 359 . . 103 THR CA . 18006 1
404 . 1 1 39 39 THR HA H 1 4.922 0.004 . 1 . 360 . . 103 THR HA . 18006 1
405 . 1 1 39 39 THR CB C 13 72.671 0.003 . 1 . 361 . . 103 THR CB . 18006 1
406 . 1 1 39 39 THR HB H 1 3.902 0.003 . 1 . 362 . . 103 THR HB . 18006 1
407 . 1 1 39 39 THR HG21 H 1 0.827 0.019 . 1 . 363 . . 103 THR HG21 . 18006 1
408 . 1 1 39 39 THR HG22 H 1 0.827 0.019 . 1 . 363 . . 103 THR HG22 . 18006 1
409 . 1 1 39 39 THR HG23 H 1 0.827 0.019 . 1 . 363 . . 103 THR HG23 . 18006 1
410 . 1 1 39 39 THR CG2 C 13 21.025 0.040 . 1 . 364 . . 103 THR CG2 . 18006 1
411 . 1 1 40 40 ALA N N 15 120.445 0.154 . 1 . 365 . . 104 ALA N . 18006 1
412 . 1 1 40 40 ALA H H 1 9.090 0.005 . 1 . 366 . . 104 ALA H . 18006 1
413 . 1 1 40 40 ALA CA C 13 50.047 0.011 . 1 . 367 . . 104 ALA CA . 18006 1
414 . 1 1 40 40 ALA HA H 1 5.046 0.020 . 1 . 368 . . 104 ALA HA . 18006 1
415 . 1 1 40 40 ALA HB1 H 1 1.021 0.020 . 1 . 369 . . 104 ALA HB1 . 18006 1
416 . 1 1 40 40 ALA HB2 H 1 1.021 0.020 . 1 . 369 . . 104 ALA HB2 . 18006 1
417 . 1 1 40 40 ALA HB3 H 1 1.021 0.020 . 1 . 369 . . 104 ALA HB3 . 18006 1
418 . 1 1 40 40 ALA CB C 13 22.697 0.001 . 1 . 370 . . 104 ALA CB . 18006 1
419 . 1 1 41 41 ALA N N 15 124.923 0.037 . 1 . 371 . . 105 ALA N . 18006 1
420 . 1 1 41 41 ALA H H 1 8.643 0.020 . 1 . 372 . . 105 ALA H . 18006 1
421 . 1 1 41 41 ALA CA C 13 50.997 0.200 . 1 . 373 . . 105 ALA CA . 18006 1
422 . 1 1 41 41 ALA HA H 1 4.988 0.020 . 1 . 374 . . 105 ALA HA . 18006 1
423 . 1 1 41 41 ALA HB1 H 1 1.313 0.020 . 1 . 375 . . 105 ALA HB1 . 18006 1
424 . 1 1 41 41 ALA HB2 H 1 1.313 0.020 . 1 . 375 . . 105 ALA HB2 . 18006 1
425 . 1 1 41 41 ALA HB3 H 1 1.313 0.020 . 1 . 375 . . 105 ALA HB3 . 18006 1
426 . 1 1 41 41 ALA CB C 13 19.349 0.013 . 1 . 376 . . 105 ALA CB . 18006 1
427 . 1 1 42 42 ILE N N 15 117.776 0.085 . 1 . 377 . . 106 ILE N . 18006 1
428 . 1 1 42 42 ILE H H 1 8.844 0.006 . 1 . 378 . . 106 ILE H . 18006 1
429 . 1 1 42 42 ILE CA C 13 58.169 0.044 . 1 . 379 . . 106 ILE CA . 18006 1
430 . 1 1 42 42 ILE HA H 1 5.219 0.011 . 1 . 380 . . 106 ILE HA . 18006 1
431 . 1 1 42 42 ILE CB C 13 41.461 0.024 . 1 . 381 . . 106 ILE CB . 18006 1
432 . 1 1 42 42 ILE HB H 1 1.143 0.009 . 1 . 382 . . 106 ILE HB . 18006 1
433 . 1 1 42 42 ILE HG21 H 1 0.397 0.011 . 1 . 383 . . 106 ILE HG21 . 18006 1
434 . 1 1 42 42 ILE HG22 H 1 0.397 0.011 . 1 . 383 . . 106 ILE HG22 . 18006 1
435 . 1 1 42 42 ILE HG23 H 1 0.397 0.011 . 1 . 383 . . 106 ILE HG23 . 18006 1
436 . 1 1 42 42 ILE CG2 C 13 18.572 0.072 . 1 . 384 . . 106 ILE CG2 . 18006 1
437 . 1 1 42 42 ILE CG1 C 13 24.975 0.169 . 1 . 385 . . 106 ILE CG1 . 18006 1
438 . 1 1 42 42 ILE HG12 H 1 0.673 0.013 . 2 . 386 . . 106 ILE HG12 . 18006 1
439 . 1 1 42 42 ILE HG13 H 1 0.796 0.012 . 2 . 387 . . 106 ILE HG13 . 18006 1
440 . 1 1 42 42 ILE HD11 H 1 -0.012 0.002 . 1 . 388 . . 106 ILE HD11 . 18006 1
441 . 1 1 42 42 ILE HD12 H 1 -0.012 0.002 . 1 . 388 . . 106 ILE HD12 . 18006 1
442 . 1 1 42 42 ILE HD13 H 1 -0.012 0.002 . 1 . 388 . . 106 ILE HD13 . 18006 1
443 . 1 1 42 42 ILE CD1 C 13 14.428 0.074 . 1 . 389 . . 106 ILE CD1 . 18006 1
444 . 1 1 43 43 THR N N 15 115.169 0.031 . 1 . 390 . . 107 THR N . 18006 1
445 . 1 1 43 43 THR H H 1 8.221 0.008 . 1 . 391 . . 107 THR H . 18006 1
446 . 1 1 43 43 THR CA C 13 60.263 0.200 . 1 . 392 . . 107 THR CA . 18006 1
447 . 1 1 43 43 THR HA H 1 4.755 0.005 . 1 . 393 . . 107 THR HA . 18006 1
448 . 1 1 43 43 THR CB C 13 70.546 0.031 . 1 . 394 . . 107 THR CB . 18006 1
449 . 1 1 43 43 THR HB H 1 3.732 0.020 . 1 . 395 . . 107 THR HB . 18006 1
450 . 1 1 43 43 THR HG21 H 1 0.961 0.020 . 1 . 396 . . 107 THR HG21 . 18006 1
451 . 1 1 43 43 THR HG22 H 1 0.961 0.020 . 1 . 396 . . 107 THR HG22 . 18006 1
452 . 1 1 43 43 THR HG23 H 1 0.961 0.020 . 1 . 396 . . 107 THR HG23 . 18006 1
453 . 1 1 43 43 THR CG2 C 13 22.050 0.012 . 1 . 397 . . 107 THR CG2 . 18006 1
454 . 1 1 44 44 PHE N N 15 126.285 0.094 . 1 . 398 . . 108 PHE N . 18006 1
455 . 1 1 44 44 PHE H H 1 8.784 0.014 . 1 . 399 . . 108 PHE H . 18006 1
456 . 1 1 44 44 PHE CA C 13 59.638 0.019 . 1 . 400 . . 108 PHE CA . 18006 1
457 . 1 1 44 44 PHE HA H 1 4.521 0.001 . 1 . 401 . . 108 PHE HA . 18006 1
458 . 1 1 44 44 PHE CB C 13 39.194 0.079 . 1 . 402 . . 108 PHE CB . 18006 1
459 . 1 1 44 44 PHE HB2 H 1 2.742 0.006 . 2 . 403 . . 108 PHE HB2 . 18006 1
460 . 1 1 44 44 PHE HB3 H 1 2.969 0.006 . 2 . 404 . . 108 PHE HB3 . 18006 1
461 . 1 1 44 44 PHE HD1 H 1 7.057 0.020 . 3 . 405 . . 108 PHE HD1 . 18006 1
462 . 1 1 44 44 PHE HD2 H 1 7.057 0.020 . 3 . 405 . . 108 PHE HD2 . 18006 1
463 . 1 1 44 44 PHE HE1 H 1 7.269 0.010 . 3 . 406 . . 108 PHE HE1 . 18006 1
464 . 1 1 44 44 PHE HE2 H 1 7.269 0.010 . 3 . 406 . . 108 PHE HE2 . 18006 1
465 . 1 1 44 44 PHE CZ C 13 130.084 0.110 . 1 . 407 . . 108 PHE CZ . 18006 1
466 . 1 1 44 44 PHE HZ H 1 7.162 0.005 . 1 . 408 . . 108 PHE HZ . 18006 1
467 . 1 1 44 44 PHE CE1 C 13 130.982 0.116 . 3 . 409 . . 108 PHE CE1 . 18006 1
468 . 1 1 44 44 PHE CE2 C 13 130.982 0.116 . 3 . 409 . . 108 PHE CE2 . 18006 1
469 . 1 1 44 44 PHE CD1 C 13 132.347 0.086 . 3 . 410 . . 108 PHE CD1 . 18006 1
470 . 1 1 44 44 PHE CD2 C 13 132.347 0.086 . 3 . 410 . . 108 PHE CD2 . 18006 1
471 . 1 1 45 45 ALA N N 15 129.736 0.068 . 1 . 411 . . 109 ALA N . 18006 1
472 . 1 1 45 45 ALA H H 1 8.730 0.005 . 1 . 412 . . 109 ALA H . 18006 1
473 . 1 1 45 45 ALA CA C 13 53.191 0.200 . 1 . 413 . . 109 ALA CA . 18006 1
474 . 1 1 45 45 ALA HA H 1 4.161 0.020 . 1 . 414 . . 109 ALA HA . 18006 1
475 . 1 1 45 45 ALA HB1 H 1 1.326 0.009 . 1 . 415 . . 109 ALA HB1 . 18006 1
476 . 1 1 45 45 ALA HB2 H 1 1.326 0.009 . 1 . 415 . . 109 ALA HB2 . 18006 1
477 . 1 1 45 45 ALA HB3 H 1 1.326 0.009 . 1 . 415 . . 109 ALA HB3 . 18006 1
478 . 1 1 45 45 ALA CB C 13 18.520 0.018 . 1 . 416 . . 109 ALA CB . 18006 1
479 . 1 1 46 46 GLY N N 15 113.678 0.092 . 1 . 417 . . 110 GLY N . 18006 1
480 . 1 1 46 46 GLY H H 1 9.067 0.001 . 1 . 418 . . 110 GLY H . 18006 1
481 . 1 1 46 46 GLY CA C 13 46.389 0.044 . 1 . 419 . . 110 GLY CA . 18006 1
482 . 1 1 46 46 GLY HA2 H 1 3.307 0.020 . 2 . 420 . . 110 GLY HA2 . 18006 1
483 . 1 1 46 46 GLY HA3 H 1 4.005 0.020 . 2 . 421 . . 110 GLY HA3 . 18006 1
484 . 1 1 47 47 TYR N N 15 120.842 0.179 . 1 . 422 . . 111 TYR N . 18006 1
485 . 1 1 47 47 TYR H H 1 7.804 0.001 . 1 . 423 . . 111 TYR H . 18006 1
486 . 1 1 47 47 TYR CA C 13 59.707 0.030 . 1 . 424 . . 111 TYR CA . 18006 1
487 . 1 1 47 47 TYR HA H 1 4.129 0.002 . 1 . 425 . . 111 TYR HA . 18006 1
488 . 1 1 47 47 TYR CB C 13 40.774 0.035 . 1 . 426 . . 111 TYR CB . 18006 1
489 . 1 1 47 47 TYR HB2 H 1 2.240 0.001 . 2 . 427 . . 111 TYR HB2 . 18006 1
490 . 1 1 47 47 TYR HB3 H 1 2.897 0.003 . 2 . 428 . . 111 TYR HB3 . 18006 1
491 . 1 1 47 47 TYR HD1 H 1 6.857 0.001 . 3 . 429 . . 111 TYR HD1 . 18006 1
492 . 1 1 47 47 TYR HD2 H 1 6.857 0.001 . 3 . 429 . . 111 TYR HD2 . 18006 1
493 . 1 1 47 47 TYR HE1 H 1 6.731 0.013 . 3 . 430 . . 111 TYR HE1 . 18006 1
494 . 1 1 47 47 TYR HE2 H 1 6.731 0.013 . 3 . 430 . . 111 TYR HE2 . 18006 1
495 . 1 1 47 47 TYR CE1 C 13 118.334 0.126 . 3 . 431 . . 111 TYR CE1 . 18006 1
496 . 1 1 47 47 TYR CE2 C 13 118.334 0.126 . 3 . 431 . . 111 TYR CE2 . 18006 1
497 . 1 1 47 47 TYR CD1 C 13 132.545 0.056 . 3 . 432 . . 111 TYR CD1 . 18006 1
498 . 1 1 47 47 TYR CD2 C 13 132.545 0.056 . 3 . 432 . . 111 TYR CD2 . 18006 1
499 . 1 1 48 48 GLY N N 15 103.150 0.131 . 1 . 433 . . 112 GLY N . 18006 1
500 . 1 1 48 48 GLY H H 1 8.025 0.020 . 1 . 434 . . 112 GLY H . 18006 1
501 . 1 1 48 48 GLY CA C 13 45.841 0.027 . 1 . 435 . . 112 GLY CA . 18006 1
502 . 1 1 48 48 GLY HA2 H 1 3.730 0.020 . 2 . 436 . . 112 GLY HA2 . 18006 1
503 . 1 1 48 48 GLY HA3 H 1 4.033 0.020 . 2 . 437 . . 112 GLY HA3 . 18006 1
504 . 1 1 49 49 ASN N N 15 115.584 0.056 . 1 . 438 . . 113 ASN N . 18006 1
505 . 1 1 49 49 ASN H H 1 7.965 0.020 . 1 . 439 . . 113 ASN H . 18006 1
506 . 1 1 49 49 ASN CA C 13 53.278 0.037 . 1 . 440 . . 113 ASN CA . 18006 1
507 . 1 1 49 49 ASN HA H 1 4.781 0.020 . 1 . 441 . . 113 ASN HA . 18006 1
508 . 1 1 49 49 ASN CB C 13 38.109 0.030 . 1 . 442 . . 113 ASN CB . 18006 1
509 . 1 1 49 49 ASN HB2 H 1 2.673 0.006 . 2 . 443 . . 113 ASN HB2 . 18006 1
510 . 1 1 49 49 ASN HB3 H 1 2.902 0.020 . 2 . 444 . . 113 ASN HB3 . 18006 1
511 . 1 1 49 49 ASN ND2 N 15 115.235 0.051 . 1 . 445 . . 113 ASN ND2 . 18006 1
512 . 1 1 49 49 ASN HD21 H 1 8.371 0.020 . 1 . 446 . . 113 ASN HD21 . 18006 1
513 . 1 1 49 49 ASN HD22 H 1 4.474 0.001 . 1 . 447 . . 113 ASN HD22 . 18006 1
514 . 1 1 50 50 ALA N N 15 124.256 0.110 . 1 . 448 . . 114 ALA N . 18006 1
515 . 1 1 50 50 ALA H H 1 8.658 0.020 . 1 . 449 . . 114 ALA H . 18006 1
516 . 1 1 50 50 ALA CA C 13 51.103 0.200 . 1 . 450 . . 114 ALA CA . 18006 1
517 . 1 1 50 50 ALA HA H 1 5.481 0.020 . 1 . 451 . . 114 ALA HA . 18006 1
518 . 1 1 50 50 ALA HB1 H 1 1.386 0.020 . 1 . 452 . . 114 ALA HB1 . 18006 1
519 . 1 1 50 50 ALA HB2 H 1 1.386 0.020 . 1 . 452 . . 114 ALA HB2 . 18006 1
520 . 1 1 50 50 ALA HB3 H 1 1.386 0.020 . 1 . 452 . . 114 ALA HB3 . 18006 1
521 . 1 1 50 50 ALA CB C 13 22.718 0.200 . 1 . 453 . . 114 ALA CB . 18006 1
522 . 1 1 51 51 GLU N N 15 118.590 0.002 . 1 . 454 . . 115 GLU N . 18006 1
523 . 1 1 51 51 GLU H H 1 8.501 0.001 . 1 . 455 . . 115 GLU H . 18006 1
524 . 1 1 51 51 GLU CA C 13 55.607 0.200 . 1 . 456 . . 115 GLU CA . 18006 1
525 . 1 1 51 51 GLU HA H 1 4.744 0.009 . 1 . 457 . . 115 GLU HA . 18006 1
526 . 1 1 51 51 GLU CB C 13 33.992 0.007 . 1 . 458 . . 115 GLU CB . 18006 1
527 . 1 1 51 51 GLU HB3 H 1 2.148 0.020 . 1 . 459 . . 115 GLU HB3 . 18006 1
528 . 1 1 51 51 GLU CG C 13 35.773 0.087 . 1 . 460 . . 115 GLU CG . 18006 1
529 . 1 1 51 51 GLU HG2 H 1 2.393 0.020 . 2 . 461 . . 115 GLU HG2 . 18006 1
530 . 1 1 51 51 GLU HG3 H 1 2.434 0.020 . 2 . 462 . . 115 GLU HG3 . 18006 1
531 . 1 1 51 51 GLU HB2 H 1 2.148 0.020 . 1 . 613 . . 115 GLU HB2 . 18006 1
532 . 1 1 52 52 VAL N N 15 123.137 0.053 . 1 . 463 . . 116 VAL N . 18006 1
533 . 1 1 52 52 VAL H H 1 8.478 0.020 . 1 . 464 . . 116 VAL H . 18006 1
534 . 1 1 52 52 VAL CA C 13 61.973 0.084 . 1 . 465 . . 116 VAL CA . 18006 1
535 . 1 1 52 52 VAL HA H 1 4.934 0.016 . 1 . 466 . . 116 VAL HA . 18006 1
536 . 1 1 52 52 VAL CB C 13 32.555 0.230 . 1 . 467 . . 116 VAL CB . 18006 1
537 . 1 1 52 52 VAL HB H 1 1.876 0.005 . 1 . 468 . . 116 VAL HB . 18006 1
538 . 1 1 52 52 VAL HG11 H 1 0.797 0.020 . 2 . 469 . . 116 VAL HG11 . 18006 1
539 . 1 1 52 52 VAL HG12 H 1 0.797 0.020 . 2 . 469 . . 116 VAL HG12 . 18006 1
540 . 1 1 52 52 VAL HG13 H 1 0.797 0.020 . 2 . 469 . . 116 VAL HG13 . 18006 1
541 . 1 1 52 52 VAL HG21 H 1 0.903 0.016 . 2 . 470 . . 116 VAL HG21 . 18006 1
542 . 1 1 52 52 VAL HG22 H 1 0.903 0.016 . 2 . 470 . . 116 VAL HG22 . 18006 1
543 . 1 1 52 52 VAL HG23 H 1 0.903 0.016 . 2 . 470 . . 116 VAL HG23 . 18006 1
544 . 1 1 52 52 VAL CG1 C 13 21.026 0.031 . 2 . 471 . . 116 VAL CG1 . 18006 1
545 . 1 1 52 52 VAL CG2 C 13 21.408 0.006 . 2 . 472 . . 116 VAL CG2 . 18006 1
546 . 1 1 53 53 THR N N 15 125.051 0.018 . 1 . 473 . . 117 THR N . 18006 1
547 . 1 1 53 53 THR H H 1 9.182 0.003 . 1 . 474 . . 117 THR H . 18006 1
548 . 1 1 53 53 THR CA C 13 58.287 0.025 . 1 . 475 . . 117 THR CA . 18006 1
549 . 1 1 53 53 THR HA H 1 5.200 0.001 . 1 . 476 . . 117 THR HA . 18006 1
550 . 1 1 53 53 THR CB C 13 73.631 0.010 . 1 . 477 . . 117 THR CB . 18006 1
551 . 1 1 53 53 THR HB H 1 3.797 0.004 . 1 . 478 . . 117 THR HB . 18006 1
552 . 1 1 53 53 THR HG21 H 1 1.048 0.020 . 1 . 479 . . 117 THR HG21 . 18006 1
553 . 1 1 53 53 THR HG22 H 1 1.048 0.020 . 1 . 479 . . 117 THR HG22 . 18006 1
554 . 1 1 53 53 THR HG23 H 1 1.048 0.020 . 1 . 479 . . 117 THR HG23 . 18006 1
555 . 1 1 53 53 THR CG2 C 13 20.118 0.055 . 1 . 480 . . 117 THR CG2 . 18006 1
556 . 1 1 54 54 PRO CD C 13 52.330 0.045 . 1 . 481 . . 118 PRO CD . 18006 1
557 . 1 1 54 54 PRO CA C 13 63.343 0.200 . 1 . 482 . . 118 PRO CA . 18006 1
558 . 1 1 54 54 PRO HA H 1 4.604 0.020 . 1 . 483 . . 118 PRO HA . 18006 1
559 . 1 1 54 54 PRO CB C 13 32.260 0.075 . 1 . 484 . . 118 PRO CB . 18006 1
560 . 1 1 54 54 PRO HB2 H 1 1.766 0.009 . 2 . 485 . . 118 PRO HB2 . 18006 1
561 . 1 1 54 54 PRO HB3 H 1 2.511 0.003 . 2 . 486 . . 118 PRO HB3 . 18006 1
562 . 1 1 54 54 PRO CG C 13 28.049 0.039 . 1 . 487 . . 118 PRO CG . 18006 1
563 . 1 1 54 54 PRO HG2 H 1 1.933 0.003 . 2 . 488 . . 118 PRO HG2 . 18006 1
564 . 1 1 54 54 PRO HG3 H 1 2.083 0.002 . 2 . 489 . . 118 PRO HG3 . 18006 1
565 . 1 1 54 54 PRO HD2 H 1 3.796 0.005 . 2 . 490 . . 118 PRO HD2 . 18006 1
566 . 1 1 54 54 PRO HD3 H 1 3.954 0.010 . 2 . 491 . . 118 PRO HD3 . 18006 1
567 . 1 1 55 55 LEU N N 15 125.952 0.028 . 1 . 492 . . 119 LEU N . 18006 1
568 . 1 1 55 55 LEU H H 1 8.598 0.009 . 1 . 493 . . 119 LEU H . 18006 1
569 . 1 1 55 55 LEU CA C 13 57.749 0.024 . 1 . 494 . . 119 LEU CA . 18006 1
570 . 1 1 55 55 LEU HA H 1 3.661 0.005 . 1 . 495 . . 119 LEU HA . 18006 1
571 . 1 1 55 55 LEU CB C 13 42.411 0.033 . 1 . 496 . . 119 LEU CB . 18006 1
572 . 1 1 55 55 LEU HB2 H 1 1.473 0.020 . 2 . 497 . . 119 LEU HB2 . 18006 1
573 . 1 1 55 55 LEU HB3 H 1 1.552 0.005 . 2 . 498 . . 119 LEU HB3 . 18006 1
574 . 1 1 55 55 LEU CG C 13 27.505 0.044 . 1 . 499 . . 119 LEU CG . 18006 1
575 . 1 1 55 55 LEU HG H 1 1.211 0.008 . 1 . 500 . . 119 LEU HG . 18006 1
576 . 1 1 55 55 LEU HD11 H 1 0.798 0.008 . 2 . 501 . . 119 LEU HD11 . 18006 1
577 . 1 1 55 55 LEU HD12 H 1 0.798 0.008 . 2 . 501 . . 119 LEU HD12 . 18006 1
578 . 1 1 55 55 LEU HD13 H 1 0.798 0.008 . 2 . 501 . . 119 LEU HD13 . 18006 1
579 . 1 1 55 55 LEU HD21 H 1 0.663 0.001 . 2 . 502 . . 119 LEU HD21 . 18006 1
580 . 1 1 55 55 LEU HD22 H 1 0.663 0.001 . 2 . 502 . . 119 LEU HD22 . 18006 1
581 . 1 1 55 55 LEU HD23 H 1 0.663 0.001 . 2 . 502 . . 119 LEU HD23 . 18006 1
582 . 1 1 55 55 LEU CD1 C 13 25.354 0.077 . 2 . 503 . . 119 LEU CD1 . 18006 1
583 . 1 1 55 55 LEU CD2 C 13 23.772 0.048 . 2 . 504 . . 119 LEU CD2 . 18006 1
584 . 1 1 56 56 LEU N N 15 115.309 0.014 . 1 . 505 . . 120 LEU N . 18006 1
585 . 1 1 56 56 LEU H H 1 7.940 0.003 . 1 . 506 . . 120 LEU H . 18006 1
586 . 1 1 56 56 LEU CA C 13 56.821 0.011 . 1 . 507 . . 120 LEU CA . 18006 1
587 . 1 1 56 56 LEU HA H 1 4.222 0.001 . 1 . 508 . . 120 LEU HA . 18006 1
588 . 1 1 56 56 LEU CB C 13 42.152 0.040 . 1 . 509 . . 120 LEU CB . 18006 1
589 . 1 1 56 56 LEU HB3 H 1 1.638 0.020 . 1 . 510 . . 120 LEU HB3 . 18006 1
590 . 1 1 56 56 LEU CG C 13 27.057 0.271 . 1 . 511 . . 120 LEU CG . 18006 1
591 . 1 1 56 56 LEU HG H 1 1.767 0.005 . 1 . 512 . . 120 LEU HG . 18006 1
592 . 1 1 56 56 LEU HD11 H 1 0.955 0.006 . 2 . 513 . . 120 LEU HD11 . 18006 1
593 . 1 1 56 56 LEU HD12 H 1 0.955 0.006 . 2 . 513 . . 120 LEU HD12 . 18006 1
594 . 1 1 56 56 LEU HD13 H 1 0.955 0.006 . 2 . 513 . . 120 LEU HD13 . 18006 1
595 . 1 1 56 56 LEU HD21 H 1 0.953 0.020 . 2 . 514 . . 120 LEU HD21 . 18006 1
596 . 1 1 56 56 LEU HD22 H 1 0.953 0.020 . 2 . 514 . . 120 LEU HD22 . 18006 1
597 . 1 1 56 56 LEU HD23 H 1 0.953 0.020 . 2 . 514 . . 120 LEU HD23 . 18006 1
598 . 1 1 56 56 LEU CD1 C 13 24.695 0.200 . 2 . 515 . . 120 LEU CD1 . 18006 1
599 . 1 1 56 56 LEU CD2 C 13 24.035 0.078 . 2 . 516 . . 120 LEU CD2 . 18006 1
600 . 1 1 56 56 LEU HB2 H 1 1.638 0.020 . 1 . 614 . . 120 LEU HB2 . 18006 1
601 . 1 1 57 57 ASN N N 15 115.219 0.018 . 1 . 517 . . 121 ASN N . 18006 1
602 . 1 1 57 57 ASN H H 1 7.627 0.001 . 1 . 518 . . 121 ASN H . 18006 1
603 . 1 1 57 57 ASN HA H 1 4.800 0.004 . 1 . 519 . . 121 ASN HA . 18006 1
604 . 1 1 57 57 ASN CB C 13 38.505 0.140 . 1 . 520 . . 121 ASN CB . 18006 1
605 . 1 1 57 57 ASN HB2 H 1 2.809 0.020 . 2 . 521 . . 121 ASN HB2 . 18006 1
606 . 1 1 57 57 ASN HB3 H 1 3.069 0.020 . 2 . 522 . . 121 ASN HB3 . 18006 1
607 . 1 1 57 57 ASN ND2 N 15 110.465 0.034 . 1 . 523 . . 121 ASN ND2 . 18006 1
608 . 1 1 57 57 ASN HD21 H 1 7.392 0.001 . 1 . 524 . . 121 ASN HD21 . 18006 1
609 . 1 1 57 57 ASN HD22 H 1 7.007 0.020 . 1 . 525 . . 121 ASN HD22 . 18006 1
610 . 1 1 58 58 LEU N N 15 120.177 0.061 . 1 . 526 . . 122 LEU N . 18006 1
611 . 1 1 58 58 LEU H H 1 7.332 0.004 . 1 . 527 . . 122 LEU H . 18006 1
612 . 1 1 58 58 LEU CA C 13 54.726 0.116 . 1 . 528 . . 122 LEU CA . 18006 1
613 . 1 1 58 58 LEU HA H 1 4.507 0.006 . 1 . 529 . . 122 LEU HA . 18006 1
614 . 1 1 58 58 LEU CB C 13 42.317 0.018 . 1 . 530 . . 122 LEU CB . 18006 1
615 . 1 1 58 58 LEU HB2 H 1 0.429 0.020 . 2 . 531 . . 122 LEU HB2 . 18006 1
616 . 1 1 58 58 LEU HB3 H 1 1.539 0.005 . 2 . 532 . . 122 LEU HB3 . 18006 1
617 . 1 1 58 58 LEU CG C 13 25.903 0.037 . 1 . 533 . . 122 LEU CG . 18006 1
618 . 1 1 58 58 LEU HG H 1 1.510 0.019 . 1 . 534 . . 122 LEU HG . 18006 1
619 . 1 1 58 58 LEU HD11 H 1 -0.173 0.024 . 2 . 535 . . 122 LEU HD11 . 18006 1
620 . 1 1 58 58 LEU HD12 H 1 -0.173 0.024 . 2 . 535 . . 122 LEU HD12 . 18006 1
621 . 1 1 58 58 LEU HD13 H 1 -0.173 0.024 . 2 . 535 . . 122 LEU HD13 . 18006 1
622 . 1 1 58 58 LEU HD21 H 1 0.447 0.006 . 2 . 536 . . 122 LEU HD21 . 18006 1
623 . 1 1 58 58 LEU HD22 H 1 0.447 0.006 . 2 . 536 . . 122 LEU HD22 . 18006 1
624 . 1 1 58 58 LEU HD23 H 1 0.447 0.006 . 2 . 536 . . 122 LEU HD23 . 18006 1
625 . 1 1 58 58 LEU CD1 C 13 24.707 0.070 . 2 . 537 . . 122 LEU CD1 . 18006 1
626 . 1 1 58 58 LEU CD2 C 13 23.165 0.039 . 2 . 538 . . 122 LEU CD2 . 18006 1
627 . 1 1 59 59 LYS N N 15 120.913 0.041 . 1 . 539 . . 123 LYS N . 18006 1
628 . 1 1 59 59 LYS H H 1 8.529 0.007 . 1 . 540 . . 123 LYS H . 18006 1
629 . 1 1 59 59 LYS CA C 13 53.142 0.037 . 1 . 541 . . 123 LYS CA . 18006 1
630 . 1 1 59 59 LYS HA H 1 5.193 0.003 . 1 . 542 . . 123 LYS HA . 18006 1
631 . 1 1 59 59 LYS CB C 13 34.567 0.037 . 1 . 543 . . 123 LYS CB . 18006 1
632 . 1 1 59 59 LYS HB2 H 1 1.659 0.020 . 2 . 544 . . 123 LYS HB2 . 18006 1
633 . 1 1 59 59 LYS HB3 H 1 1.959 0.006 . 2 . 545 . . 123 LYS HB3 . 18006 1
634 . 1 1 59 59 LYS CG C 13 24.734 0.040 . 1 . 546 . . 123 LYS CG . 18006 1
635 . 1 1 59 59 LYS HG3 H 1 1.479 0.010 . 1 . 547 . . 123 LYS HG3 . 18006 1
636 . 1 1 59 59 LYS CD C 13 28.930 0.200 . 1 . 548 . . 123 LYS CD . 18006 1
637 . 1 1 59 59 LYS HD3 H 1 1.683 0.020 . 1 . 549 . . 123 LYS HD3 . 18006 1
638 . 1 1 59 59 LYS CE C 13 42.287 0.031 . 1 . 550 . . 123 LYS CE . 18006 1
639 . 1 1 59 59 LYS HE3 H 1 2.966 0.004 . 1 . 551 . . 123 LYS HE3 . 18006 1
640 . 1 1 59 59 LYS HD2 H 1 1.683 0.020 . 1 . 615 . . 123 LYS HD2 . 18006 1
641 . 1 1 59 59 LYS HE2 H 1 2.966 0.004 . 1 . 616 . . 123 LYS HE2 . 18006 1
642 . 1 1 59 59 LYS HG2 H 1 1.479 0.010 . 1 . 617 . . 123 LYS HG2 . 18006 1
643 . 1 1 60 60 PRO CD C 13 50.764 0.019 . 1 . 552 . . 124 PRO CD . 18006 1
644 . 1 1 60 60 PRO CA C 13 62.710 0.008 . 1 . 553 . . 124 PRO CA . 18006 1
645 . 1 1 60 60 PRO HA H 1 4.899 0.006 . 1 . 554 . . 124 PRO HA . 18006 1
646 . 1 1 60 60 PRO CB C 13 32.318 0.040 . 1 . 555 . . 124 PRO CB . 18006 1
647 . 1 1 60 60 PRO HB2 H 1 1.827 0.008 . 2 . 556 . . 124 PRO HB2 . 18006 1
648 . 1 1 60 60 PRO HB3 H 1 2.202 0.001 . 2 . 557 . . 124 PRO HB3 . 18006 1
649 . 1 1 60 60 PRO CG C 13 27.548 0.077 . 1 . 558 . . 124 PRO CG . 18006 1
650 . 1 1 60 60 PRO HG2 H 1 1.660 0.006 . 2 . 559 . . 124 PRO HG2 . 18006 1
651 . 1 1 60 60 PRO HG3 H 1 1.952 0.020 . 2 . 560 . . 124 PRO HG3 . 18006 1
652 . 1 1 60 60 PRO HD2 H 1 3.691 0.001 . 2 . 561 . . 124 PRO HD2 . 18006 1
653 . 1 1 60 60 PRO HD3 H 1 3.760 0.008 . 2 . 562 . . 124 PRO HD3 . 18006 1
654 . 1 1 61 61 VAL N N 15 118.654 0.005 . 1 . 563 . . 125 VAL N . 18006 1
655 . 1 1 61 61 VAL H H 1 8.518 0.020 . 1 . 564 . . 125 VAL H . 18006 1
656 . 1 1 61 61 VAL CA C 13 62.923 0.200 . 1 . 565 . . 125 VAL CA . 18006 1
657 . 1 1 61 61 VAL HA H 1 3.912 0.020 . 1 . 566 . . 125 VAL HA . 18006 1
658 . 1 1 61 61 VAL CB C 13 32.267 0.013 . 1 . 567 . . 125 VAL CB . 18006 1
659 . 1 1 61 61 VAL HB H 1 2.014 0.001 . 1 . 568 . . 125 VAL HB . 18006 1
660 . 1 1 61 61 VAL HG11 H 1 0.883 0.020 . 2 . 569 . . 125 VAL HG11 . 18006 1
661 . 1 1 61 61 VAL HG12 H 1 0.883 0.020 . 2 . 569 . . 125 VAL HG12 . 18006 1
662 . 1 1 61 61 VAL HG13 H 1 0.883 0.020 . 2 . 569 . . 125 VAL HG13 . 18006 1
663 . 1 1 61 61 VAL HG21 H 1 0.891 0.001 . 2 . 570 . . 125 VAL HG21 . 18006 1
664 . 1 1 61 61 VAL HG22 H 1 0.891 0.001 . 2 . 570 . . 125 VAL HG22 . 18006 1
665 . 1 1 61 61 VAL HG23 H 1 0.891 0.001 . 2 . 570 . . 125 VAL HG23 . 18006 1
666 . 1 1 61 61 VAL CG1 C 13 21.123 0.200 . 2 . 571 . . 125 VAL CG1 . 18006 1
667 . 1 1 61 61 VAL CG2 C 13 21.383 0.200 . 2 . 572 . . 125 VAL CG2 . 18006 1
668 . 1 1 62 62 GLU N N 15 124.334 0.016 . 1 . 573 . . 126 GLU N . 18006 1
669 . 1 1 62 62 GLU H H 1 8.390 0.020 . 1 . 574 . . 126 GLU H . 18006 1
670 . 1 1 62 62 GLU CA C 13 56.251 0.002 . 1 . 575 . . 126 GLU CA . 18006 1
671 . 1 1 62 62 GLU HA H 1 4.315 0.010 . 1 . 576 . . 126 GLU HA . 18006 1
672 . 1 1 62 62 GLU CB C 13 30.557 0.088 . 1 . 577 . . 126 GLU CB . 18006 1
673 . 1 1 62 62 GLU HB2 H 1 1.895 0.020 . 2 . 578 . . 126 GLU HB2 . 18006 1
674 . 1 1 62 62 GLU HB3 H 1 2.024 0.002 . 2 . 579 . . 126 GLU HB3 . 18006 1
675 . 1 1 62 62 GLU CG C 13 36.266 0.014 . 1 . 580 . . 126 GLU CG . 18006 1
676 . 1 1 62 62 GLU HG3 H 1 2.221 0.008 . 1 . 581 . . 126 GLU HG3 . 18006 1
677 . 1 1 62 62 GLU HG2 H 1 2.221 0.008 . 1 . 618 . . 126 GLU HG2 . 18006 1
678 . 1 1 63 63 GLU N N 15 122.895 0.007 . 1 . 582 . . 127 GLU N . 18006 1
679 . 1 1 63 63 GLU H H 1 8.430 0.020 . 1 . 583 . . 127 GLU H . 18006 1
680 . 1 1 63 63 GLU CA C 13 56.445 0.087 . 1 . 584 . . 127 GLU CA . 18006 1
681 . 1 1 63 63 GLU HA H 1 4.298 0.003 . 1 . 585 . . 127 GLU HA . 18006 1
682 . 1 1 63 63 GLU HB3 H 1 2.052 0.020 . 1 . 586 . . 127 GLU HB3 . 18006 1
683 . 1 1 63 63 GLU HG3 H 1 2.227 0.020 . 1 . 587 . . 127 GLU HG3 . 18006 1
684 . 1 1 63 63 GLU HB2 H 1 2.052 0.020 . 1 . 619 . . 127 GLU HB2 . 18006 1
685 . 1 1 63 63 GLU HG2 H 1 2.227 0.020 . 1 . 620 . . 127 GLU HG2 . 18006 1
686 . 1 1 64 64 GLY N N 15 116.411 0.034 . 1 . 588 . . 128 GLY N . 18006 1
687 . 1 1 64 64 GLY H H 1 8.052 0.016 . 1 . 589 . . 128 GLY H . 18006 1
688 . 1 1 64 64 GLY CA C 13 46.020 0.200 . 1 . 590 . . 128 GLY CA . 18006 1
689 . 1 1 64 64 GLY HA3 H 1 3.743 0.020 . 1 . 591 . . 128 GLY HA3 . 18006 1
690 . 1 1 64 64 GLY HA2 H 1 3.743 0.020 . 1 . 621 . . 128 GLY HA2 . 18006 1
691 . 2 2 1 1 2MR HA H 1 3.727 0.007 . 1 . 592 . . 1129 2MR HA . 18006 1
692 . 2 2 1 1 2MR HB2 H 1 1.872 0.017 . 1 . 593 . . 1129 2MR HB2 . 18006 1
693 . 2 2 1 1 2MR HG2 H 1 1.625 0.024 . 1 . 594 . . 1129 2MR HG2 . 18006 1
694 . 2 2 1 1 2MR HD2 H 1 3.034 0.021 . 1 . 595 . . 1129 2MR HD2 . 18006 1
695 . 2 2 1 1 2MR HE H 1 6.505 0.021 . 1 . 596 . . 1129 2MR HE . 18006 1
696 . 2 2 1 1 2MR HH1 H 1 6.277 0.002 . 1 . 597 . . 1129 2MR HH1 . 18006 1
697 . 2 2 1 1 2MR HQ11 H 1 2.515 0.020 . 1 . 598 . . 1129 2MR HQ11 . 18006 1
698 . 2 2 1 1 2MR HQ12 H 1 2.515 0.020 . 1 . 598 . . 1129 2MR HQ12 . 18006 1
699 . 2 2 1 1 2MR HQ13 H 1 2.515 0.020 . 1 . 598 . . 1129 2MR HQ13 . 18006 1
700 . 2 2 1 1 2MR HH2 H 1 6.281 0.020 . 1 . 599 . . 1129 2MR HH2 . 18006 1
701 . 2 2 1 1 2MR HQ21 H 1 2.515 0.020 . 1 . 600 . . 1129 2MR HQ21 . 18006 1
702 . 2 2 1 1 2MR HQ22 H 1 2.515 0.020 . 1 . 600 . . 1129 2MR HQ22 . 18006 1
703 . 2 2 1 1 2MR HQ23 H 1 2.515 0.020 . 1 . 600 . . 1129 2MR HQ23 . 18006 1
704 . 2 2 1 1 2MR HB3 H 1 1.872 0.017 . 1 . 622 . . 1129 2MR HB1 . 18006 1
705 . 2 2 1 1 2MR HD3 H 1 3.034 0.021 . 1 . 623 . . 1129 2MR HD1 . 18006 1
706 . 2 2 1 1 2MR HG3 H 1 1.625 0.024 . 1 . 624 . . 1129 2MR HG1 . 18006 1
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