Content for NMR-STAR saveframe, "assigned_chem_shift_list_1_2"
save_assigned_chem_shift_list_1_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2
_Assigned_chem_shift_list.Entry_ID 26867
_Assigned_chem_shift_list.ID 2
_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 $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 nmrStar file /ebi/msd/pdb_root/Processing/prepare/5g63/ebi/shifts_chainB.str.csh'
_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 '1H-15N HSQC' . . . 26867 2
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $CNS 1 $HADDOCK 26867 2
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.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 . 2 2 1 1 GLY HA2 H 1 3.879 0.000 . 1 . . . . . 519 GLY HA2 . 26867 2
2 . 2 2 1 1 GLY CA C 13 43.653 0.000 . 1 . . . . . 519 GLY CA . 26867 2
3 . 2 2 3 3 PRO HA H 1 4.420 0.000 . 1 . . . . . 521 PRO HA . 26867 2
4 . 2 2 3 3 PRO HB2 H 1 2.248 0.000 . 2 . . . . . 521 PRO HB2 . 26867 2
5 . 2 2 3 3 PRO HB3 H 1 1.873 0.000 . 2 . . . . . 521 PRO HB3 . 26867 2
6 . 2 2 3 3 PRO HG2 H 1 2.023 0.000 . 1 . . . . . 521 PRO HG2 . 26867 2
7 . 2 2 3 3 PRO HD2 H 1 3.841 0.000 . 2 . . . . . 521 PRO HD2 . 26867 2
8 . 2 2 3 3 PRO HD3 H 1 3.741 0.000 . 2 . . . . . 521 PRO HD3 . 26867 2
9 . 2 2 3 3 PRO C C 13 177.233 0.000 . 1 . . . . . 521 PRO C . 26867 2
10 . 2 2 3 3 PRO CA C 13 63.919 0.000 . 1 . . . . . 521 PRO CA . 26867 2
11 . 2 2 3 3 PRO CB C 13 32.259 0.003 . 1 . . . . . 521 PRO CB . 26867 2
12 . 2 2 3 3 PRO CG C 13 27.658 0.000 . 1 . . . . . 521 PRO CG . 26867 2
13 . 2 2 3 3 PRO CD C 13 51.023 0.004 . 1 . . . . . 521 PRO CD . 26867 2
14 . 2 2 4 4 GLY H H 1 8.335 0.000 . 1 . . . . . 522 GLY H . 26867 2
15 . 2 2 4 4 GLY HA2 H 1 3.838 0.000 . 1 . . . . . 522 GLY HA2 . 26867 2
16 . 2 2 4 4 GLY HA3 H 1 3.838 0.000 . 1 . . . . . 522 GLY HA3 . 26867 2
17 . 2 2 4 4 GLY C C 13 173.320 0.000 . 1 . . . . . 522 GLY C . 26867 2
18 . 2 2 4 4 GLY CA C 13 45.250 0.000 . 1 . . . . . 522 GLY CA . 26867 2
19 . 2 2 4 4 GLY N N 15 108.945 0.000 . 1 . . . . . 522 GLY N . 26867 2
20 . 2 2 5 5 TYR H H 1 7.976 0.000 . 1 . . . . . 523 TYR H . 26867 2
21 . 2 2 5 5 TYR HA H 1 4.817 0.000 . 1 . . . . . 523 TYR HA . 26867 2
22 . 2 2 5 5 TYR HB2 H 1 3.024 0.000 . 2 . . . . . 523 TYR HB2 . 26867 2
23 . 2 2 5 5 TYR HB3 H 1 2.828 0.000 . 2 . . . . . 523 TYR HB3 . 26867 2
24 . 2 2 5 5 TYR HD1 H 1 7.108 0.012 . 1 . . . . . 523 TYR HD1 . 26867 2
25 . 2 2 5 5 TYR HD2 H 1 7.108 0.012 . 1 . . . . . 523 TYR HD2 . 26867 2
26 . 2 2 5 5 TYR HE1 H 1 6.823 0.010 . 1 . . . . . 523 TYR HE1 . 26867 2
27 . 2 2 5 5 TYR HE2 H 1 6.823 0.010 . 1 . . . . . 523 TYR HE2 . 26867 2
28 . 2 2 5 5 TYR CA C 13 56.044 0.000 . 1 . . . . . 523 TYR CA . 26867 2
29 . 2 2 5 5 TYR CB C 13 38.620 0.000 . 1 . . . . . 523 TYR CB . 26867 2
30 . 2 2 5 5 TYR CD1 C 13 133.401 0.003 . 1 . . . . . 523 TYR CD1 . 26867 2
31 . 2 2 5 5 TYR CD2 C 13 133.401 0.003 . 1 . . . . . 523 TYR CD2 . 26867 2
32 . 2 2 5 5 TYR CE1 C 13 118.150 0.046 . 1 . . . . . 523 TYR CE1 . 26867 2
33 . 2 2 5 5 TYR CE2 C 13 118.150 0.046 . 1 . . . . . 523 TYR CE2 . 26867 2
34 . 2 2 5 5 TYR N N 15 120.471 0.000 . 1 . . . . . 523 TYR N . 26867 2
35 . 2 2 6 6 PRO HA H 1 4.427 0.000 . 1 . . . . . 524 PRO HA . 26867 2
36 . 2 2 6 6 PRO HB2 H 1 2.258 0.000 . 2 . . . . . 524 PRO HB2 . 26867 2
37 . 2 2 6 6 PRO HB3 H 1 1.928 0.000 . 2 . . . . . 524 PRO HB3 . 26867 2
38 . 2 2 6 6 PRO HG2 H 1 1.966 0.006 . 1 . . . . . 524 PRO HG2 . 26867 2
39 . 2 2 6 6 PRO HD2 H 1 3.495 0.002 . 2 . . . . . 524 PRO HD2 . 26867 2
40 . 2 2 6 6 PRO HD3 H 1 3.700 0.005 . 2 . . . . . 524 PRO HD3 . 26867 2
41 . 2 2 6 6 PRO C C 13 176.761 0.000 . 1 . . . . . 524 PRO C . 26867 2
42 . 2 2 6 6 PRO CA C 13 63.784 0.000 . 1 . . . . . 524 PRO CA . 26867 2
43 . 2 2 6 6 PRO CB C 13 32.165 0.004 . 1 . . . . . 524 PRO CB . 26867 2
44 . 2 2 6 6 PRO CG C 13 27.666 0.008 . 1 . . . . . 524 PRO CG . 26867 2
45 . 2 2 6 6 PRO CD C 13 50.855 0.035 . 1 . . . . . 524 PRO CD . 26867 2
46 . 2 2 7 7 ASN H H 1 8.435 0.000 . 1 . . . . . 525 ASN H . 26867 2
47 . 2 2 7 7 ASN HA H 1 4.690 0.000 . 1 . . . . . 525 ASN HA . 26867 2
48 . 2 2 7 7 ASN HB2 H 1 2.806 0.000 . 2 . . . . . 525 ASN HB2 . 26867 2
49 . 2 2 7 7 ASN HB3 H 1 2.867 0.000 . 2 . . . . . 525 ASN HB3 . 26867 2
50 . 2 2 7 7 ASN HD21 H 1 6.933 0.000 . 1 . . . . . 525 ASN HD21 . 26867 2
51 . 2 2 7 7 ASN HD22 H 1 7.623 0.000 . 1 . . . . . 525 ASN HD22 . 26867 2
52 . 2 2 7 7 ASN C C 13 175.853 0.000 . 1 . . . . . 525 ASN C . 26867 2
53 . 2 2 7 7 ASN CA C 13 53.743 0.000 . 1 . . . . . 525 ASN CA . 26867 2
54 . 2 2 7 7 ASN CB C 13 39.237 0.005 . 1 . . . . . 525 ASN CB . 26867 2
55 . 2 2 7 7 ASN N N 15 118.346 0.000 . 1 . . . . . 525 ASN N . 26867 2
56 . 2 2 7 7 ASN ND2 N 15 113.030 0.002 . 1 . . . . . 525 ASN ND2 . 26867 2
57 . 2 2 8 8 GLY H H 1 8.322 0.000 . 1 . . . . . 526 GLY H . 26867 2
58 . 2 2 8 8 GLY HA2 H 1 3.949 0.000 . 1 . . . . . 526 GLY HA2 . 26867 2
59 . 2 2 8 8 GLY HA3 H 1 3.949 0.000 . 1 . . . . . 526 GLY HA3 . 26867 2
60 . 2 2 8 8 GLY C C 13 174.113 0.000 . 1 . . . . . 526 GLY C . 26867 2
61 . 2 2 8 8 GLY CA C 13 45.822 0.000 . 1 . . . . . 526 GLY CA . 26867 2
62 . 2 2 8 8 GLY N N 15 108.894 0.000 . 1 . . . . . 526 GLY N . 26867 2
63 . 2 2 9 9 LEU H H 1 8.039 0.000 . 1 . . . . . 527 LEU H . 26867 2
64 . 2 2 9 9 LEU HA H 1 4.313 0.002 . 1 . . . . . 527 LEU HA . 26867 2
65 . 2 2 9 9 LEU HB2 H 1 1.578 0.001 . 2 . . . . . 527 LEU HB2 . 26867 2
66 . 2 2 9 9 LEU HB3 H 1 1.622 0.000 . 2 . . . . . 527 LEU HB3 . 26867 2
67 . 2 2 9 9 LEU HG H 1 1.571 0.002 . 1 . . . . . 527 LEU HG . 26867 2
68 . 2 2 9 9 LEU HD11 H 1 0.853 0.005 . 2 . . . . . 527 LEU HD11 . 26867 2
69 . 2 2 9 9 LEU HD12 H 1 0.853 0.005 . 2 . . . . . 527 LEU HD12 . 26867 2
70 . 2 2 9 9 LEU HD13 H 1 0.853 0.005 . 2 . . . . . 527 LEU HD13 . 26867 2
71 . 2 2 9 9 LEU HD21 H 1 0.808 0.000 . 2 . . . . . 527 LEU HD21 . 26867 2
72 . 2 2 9 9 LEU HD22 H 1 0.808 0.000 . 2 . . . . . 527 LEU HD22 . 26867 2
73 . 2 2 9 9 LEU HD23 H 1 0.808 0.000 . 2 . . . . . 527 LEU HD23 . 26867 2
74 . 2 2 9 9 LEU C C 13 177.315 0.000 . 1 . . . . . 527 LEU C . 26867 2
75 . 2 2 9 9 LEU CA C 13 55.718 0.029 . 1 . . . . . 527 LEU CA . 26867 2
76 . 2 2 9 9 LEU CB C 13 42.685 0.000 . 1 . . . . . 527 LEU CB . 26867 2
77 . 2 2 9 9 LEU CG C 13 27.340 0.028 . 1 . . . . . 527 LEU CG . 26867 2
78 . 2 2 9 9 LEU CD1 C 13 25.301 0.030 . 2 . . . . . 527 LEU CD1 . 26867 2
79 . 2 2 9 9 LEU CD2 C 13 24.131 0.000 . 2 . . . . . 527 LEU CD2 . 26867 2
80 . 2 2 9 9 LEU N N 15 121.363 0.000 . 1 . . . . . 527 LEU N . 26867 2
81 . 2 2 10 10 LEU H H 1 8.196 0.000 . 1 . . . . . 528 LEU H . 26867 2
82 . 2 2 10 10 LEU HA H 1 4.388 0.004 . 1 . . . . . 528 LEU HA . 26867 2
83 . 2 2 10 10 LEU HB2 H 1 1.657 0.000 . 2 . . . . . 528 LEU HB2 . 26867 2
84 . 2 2 10 10 LEU HB3 H 1 1.584 0.000 . 2 . . . . . 528 LEU HB3 . 26867 2
85 . 2 2 10 10 LEU HG H 1 1.551 0.000 . 1 . . . . . 528 LEU HG . 26867 2
86 . 2 2 10 10 LEU HD11 H 1 0.850 0.000 . 1 . . . . . 528 LEU HD11 . 26867 2
87 . 2 2 10 10 LEU HD12 H 1 0.850 0.000 . 1 . . . . . 528 LEU HD12 . 26867 2
88 . 2 2 10 10 LEU HD13 H 1 0.850 0.000 . 1 . . . . . 528 LEU HD13 . 26867 2
89 . 2 2 10 10 LEU C C 13 177.314 0.000 . 1 . . . . . 528 LEU C . 26867 2
90 . 2 2 10 10 LEU CA C 13 55.176 0.000 . 1 . . . . . 528 LEU CA . 26867 2
91 . 2 2 10 10 LEU CB C 13 42.404 0.000 . 1 . . . . . 528 LEU CB . 26867 2
92 . 2 2 10 10 LEU CG C 13 27.306 0.000 . 1 . . . . . 528 LEU CG . 26867 2
93 . 2 2 10 10 LEU N N 15 121.599 0.000 . 1 . . . . . 528 LEU N . 26867 2
94 . 2 2 11 11 SER H H 1 8.343 0.000 . 1 . . . . . 529 SER H . 26867 2
95 . 2 2 11 11 SER HA H 1 4.412 0.000 . 1 . . . . . 529 SER HA . 26867 2
96 . 2 2 11 11 SER HB2 H 1 3.839 0.000 . 2 . . . . . 529 SER HB2 . 26867 2
97 . 2 2 11 11 SER HB3 H 1 3.895 0.000 . 2 . . . . . 529 SER HB3 . 26867 2
98 . 2 2 11 11 SER C C 13 175.120 0.000 . 1 . . . . . 529 SER C . 26867 2
99 . 2 2 11 11 SER CA C 13 58.758 0.000 . 1 . . . . . 529 SER CA . 26867 2
100 . 2 2 11 11 SER CB C 13 64.253 0.000 . 1 . . . . . 529 SER CB . 26867 2
101 . 2 2 11 11 SER N N 15 116.238 0.000 . 1 . . . . . 529 SER N . 26867 2
102 . 2 2 12 12 GLY H H 1 8.483 0.000 . 1 . . . . . 530 GLY H . 26867 2
103 . 2 2 12 12 GLY HA2 H 1 4.002 0.000 . 1 . . . . . 530 GLY HA2 . 26867 2
104 . 2 2 12 12 GLY HA3 H 1 4.002 0.000 . 1 . . . . . 530 GLY HA3 . 26867 2
105 . 2 2 12 12 GLY C C 13 173.964 0.000 . 1 . . . . . 530 GLY C . 26867 2
106 . 2 2 12 12 GLY CA C 13 45.743 0.000 . 1 . . . . . 530 GLY CA . 26867 2
107 . 2 2 12 12 GLY N N 15 111.083 0.000 . 1 . . . . . 530 GLY N . 26867 2
108 . 2 2 13 13 ASP H H 1 8.204 0.000 . 1 . . . . . 531 ASP H . 26867 2
109 . 2 2 13 13 ASP HA H 1 4.597 0.000 . 1 . . . . . 531 ASP HA . 26867 2
110 . 2 2 13 13 ASP HB2 H 1 2.697 0.000 . 2 . . . . . 531 ASP HB2 . 26867 2
111 . 2 2 13 13 ASP HB3 H 1 2.614 0.000 . 2 . . . . . 531 ASP HB3 . 26867 2
112 . 2 2 13 13 ASP C C 13 176.425 0.000 . 1 . . . . . 531 ASP C . 26867 2
113 . 2 2 13 13 ASP CA C 13 54.776 0.000 . 1 . . . . . 531 ASP CA . 26867 2
114 . 2 2 13 13 ASP CB C 13 41.585 0.004 . 1 . . . . . 531 ASP CB . 26867 2
115 . 2 2 13 13 ASP N N 15 120.443 0.060 . 1 . . . . . 531 ASP N . 26867 2
116 . 2 2 14 14 GLU H H 1 8.409 0.000 . 1 . . . . . 532 GLU H . 26867 2
117 . 2 2 14 14 GLU HA H 1 4.161 0.001 . 1 . . . . . 532 GLU HA . 26867 2
118 . 2 2 14 14 GLU HB2 H 1 1.904 0.002 . 2 . . . . . 532 GLU HB2 . 26867 2
119 . 2 2 14 14 GLU HB3 H 1 1.867 0.003 . 2 . . . . . 532 GLU HB3 . 26867 2
120 . 2 2 14 14 GLU HG2 H 1 2.188 0.005 . 2 . . . . . 532 GLU HG2 . 26867 2
121 . 2 2 14 14 GLU HG3 H 1 2.197 0.000 . 2 . . . . . 532 GLU HG3 . 26867 2
122 . 2 2 14 14 GLU C C 13 176.059 0.000 . 1 . . . . . 532 GLU C . 26867 2
123 . 2 2 14 14 GLU CA C 13 57.222 0.026 . 1 . . . . . 532 GLU CA . 26867 2
124 . 2 2 14 14 GLU CB C 13 30.422 0.002 . 1 . . . . . 532 GLU CB . 26867 2
125 . 2 2 14 14 GLU CG C 13 36.587 0.000 . 1 . . . . . 532 GLU CG . 26867 2
126 . 2 2 14 14 GLU N N 15 120.801 0.000 . 1 . . . . . 532 GLU N . 26867 2
127 . 2 2 15 15 ASP H H 1 8.258 0.000 . 1 . . . . . 533 ASP H . 26867 2
128 . 2 2 15 15 ASP HA H 1 4.586 0.000 . 1 . . . . . 533 ASP HA . 26867 2
129 . 2 2 15 15 ASP HB2 H 1 2.702 0.000 . 2 . . . . . 533 ASP HB2 . 26867 2
130 . 2 2 15 15 ASP HB3 H 1 2.593 0.000 . 2 . . . . . 533 ASP HB3 . 26867 2
131 . 2 2 15 15 ASP C C 13 176.332 0.000 . 1 . . . . . 533 ASP C . 26867 2
132 . 2 2 15 15 ASP CA C 13 54.372 0.000 . 1 . . . . . 533 ASP CA . 26867 2
133 . 2 2 15 15 ASP CB C 13 41.489 0.005 . 1 . . . . . 533 ASP CB . 26867 2
134 . 2 2 15 15 ASP N N 15 120.720 0.000 . 1 . . . . . 533 ASP N . 26867 2
135 . 2 2 16 16 PHE H H 1 8.281 0.000 . 1 . . . . . 534 PHE H . 26867 2
136 . 2 2 16 16 PHE HA H 1 4.535 0.009 . 1 . . . . . 534 PHE HA . 26867 2
137 . 2 2 16 16 PHE HB2 H 1 3.185 0.006 . 2 . . . . . 534 PHE HB2 . 26867 2
138 . 2 2 16 16 PHE HB3 H 1 3.011 0.003 . 2 . . . . . 534 PHE HB3 . 26867 2
139 . 2 2 16 16 PHE HD1 H 1 7.194 0.010 . 1 . . . . . 534 PHE HD1 . 26867 2
140 . 2 2 16 16 PHE HD2 H 1 7.194 0.010 . 1 . . . . . 534 PHE HD2 . 26867 2
141 . 2 2 16 16 PHE C C 13 176.266 0.000 . 1 . . . . . 534 PHE C . 26867 2
142 . 2 2 16 16 PHE CA C 13 58.464 0.016 . 1 . . . . . 534 PHE CA . 26867 2
143 . 2 2 16 16 PHE CB C 13 39.342 0.033 . 1 . . . . . 534 PHE CB . 26867 2
144 . 2 2 16 16 PHE CD1 C 13 130.886 0.000 . 1 . . . . . 534 PHE CD1 . 26867 2
145 . 2 2 16 16 PHE CD2 C 13 130.886 0.000 . 1 . . . . . 534 PHE CD2 . 26867 2
146 . 2 2 16 16 PHE N N 15 121.431 0.000 . 1 . . . . . 534 PHE N . 26867 2
147 . 2 2 17 17 SER H H 1 8.317 0.000 . 1 . . . . . 535 SER H . 26867 2
148 . 2 2 17 17 SER HA H 1 4.315 0.005 . 1 . . . . . 535 SER HA . 26867 2
149 . 2 2 17 17 SER HB2 H 1 3.881 0.000 . 2 . . . . . 535 SER HB2 . 26867 2
150 . 2 2 17 17 SER HB3 H 1 3.913 0.000 . 2 . . . . . 535 SER HB3 . 26867 2
151 . 2 2 17 17 SER C C 13 174.988 0.000 . 1 . . . . . 535 SER C . 26867 2
152 . 2 2 17 17 SER CA C 13 59.902 0.028 . 1 . . . . . 535 SER CA . 26867 2
153 . 2 2 17 17 SER CB C 13 63.875 0.000 . 1 . . . . . 535 SER CB . 26867 2
154 . 2 2 17 17 SER N N 15 116.574 0.000 . 1 . . . . . 535 SER N . 26867 2
155 . 2 2 18 18 SER H H 1 8.194 0.000 . 1 . . . . . 536 SER H . 26867 2
156 . 2 2 18 18 SER HA H 1 4.467 0.000 . 1 . . . . . 536 SER HA . 26867 2
157 . 2 2 18 18 SER HB2 H 1 3.840 0.000 . 2 . . . . . 536 SER HB2 . 26867 2
158 . 2 2 18 18 SER HB3 H 1 3.886 0.000 . 2 . . . . . 536 SER HB3 . 26867 2
159 . 2 2 18 18 SER C C 13 175.068 0.000 . 1 . . . . . 536 SER C . 26867 2
160 . 2 2 18 18 SER CA C 13 59.094 0.000 . 1 . . . . . 536 SER CA . 26867 2
161 . 2 2 18 18 SER CB C 13 64.130 0.000 . 1 . . . . . 536 SER CB . 26867 2
162 . 2 2 18 18 SER N N 15 117.138 0.000 . 1 . . . . . 536 SER N . 26867 2
163 . 2 2 19 19 ILE H H 1 7.886 0.000 . 1 . . . . . 537 ILE H . 26867 2
164 . 2 2 19 19 ILE HA H 1 4.138 0.005 . 1 . . . . . 537 ILE HA . 26867 2
165 . 2 2 19 19 ILE HB H 1 1.897 0.005 . 1 . . . . . 537 ILE HB . 26867 2
166 . 2 2 19 19 ILE HG12 H 1 1.450 0.002 . 2 . . . . . 537 ILE HG12 . 26867 2
167 . 2 2 19 19 ILE HG13 H 1 1.162 0.002 . 2 . . . . . 537 ILE HG13 . 26867 2
168 . 2 2 19 19 ILE HG21 H 1 0.881 0.015 . 1 . . . . . 537 ILE HG21 . 26867 2
169 . 2 2 19 19 ILE HG22 H 1 0.881 0.015 . 1 . . . . . 537 ILE HG22 . 26867 2
170 . 2 2 19 19 ILE HG23 H 1 0.881 0.015 . 1 . . . . . 537 ILE HG23 . 26867 2
171 . 2 2 19 19 ILE HD11 H 1 0.811 0.002 . 1 . . . . . 537 ILE HD11 . 26867 2
172 . 2 2 19 19 ILE HD12 H 1 0.811 0.002 . 1 . . . . . 537 ILE HD12 . 26867 2
173 . 2 2 19 19 ILE HD13 H 1 0.811 0.002 . 1 . . . . . 537 ILE HD13 . 26867 2
174 . 2 2 19 19 ILE C C 13 176.300 0.000 . 1 . . . . . 537 ILE C . 26867 2
175 . 2 2 19 19 ILE CA C 13 61.967 0.041 . 1 . . . . . 537 ILE CA . 26867 2
176 . 2 2 19 19 ILE CB C 13 38.919 0.022 . 1 . . . . . 537 ILE CB . 26867 2
177 . 2 2 19 19 ILE CG1 C 13 27.869 0.001 . 1 . . . . . 537 ILE CG1 . 26867 2
178 . 2 2 19 19 ILE CG2 C 13 18.118 0.002 . 1 . . . . . 537 ILE CG2 . 26867 2
179 . 2 2 19 19 ILE CD1 C 13 13.837 0.049 . 1 . . . . . 537 ILE CD1 . 26867 2
180 . 2 2 19 19 ILE N N 15 121.266 0.000 . 1 . . . . . 537 ILE N . 26867 2
181 . 2 2 20 20 ALA H H 1 8.084 0.000 . 1 . . . . . 538 ALA H . 26867 2
182 . 2 2 20 20 ALA HA H 1 4.199 0.003 . 1 . . . . . 538 ALA HA . 26867 2
183 . 2 2 20 20 ALA HB1 H 1 1.356 0.008 . 1 . . . . . 538 ALA HB1 . 26867 2
184 . 2 2 20 20 ALA HB2 H 1 1.356 0.008 . 1 . . . . . 538 ALA HB2 . 26867 2
185 . 2 2 20 20 ALA HB3 H 1 1.356 0.008 . 1 . . . . . 538 ALA HB3 . 26867 2
186 . 2 2 20 20 ALA C C 13 177.676 0.000 . 1 . . . . . 538 ALA C . 26867 2
187 . 2 2 20 20 ALA CA C 13 53.505 0.033 . 1 . . . . . 538 ALA CA . 26867 2
188 . 2 2 20 20 ALA CB C 13 19.473 0.003 . 1 . . . . . 538 ALA CB . 26867 2
189 . 2 2 20 20 ALA N N 15 125.374 0.000 . 1 . . . . . 538 ALA N . 26867 2
190 . 2 2 21 21 ASP H H 1 8.025 0.000 . 1 . . . . . 539 ASP H . 26867 2
191 . 2 2 21 21 ASP HA H 1 4.627 0.000 . 1 . . . . . 539 ASP HA . 26867 2
192 . 2 2 21 21 ASP HB2 H 1 2.781 0.000 . 2 . . . . . 539 ASP HB2 . 26867 2
193 . 2 2 21 21 ASP HB3 H 1 2.617 0.000 . 2 . . . . . 539 ASP HB3 . 26867 2
194 . 2 2 21 21 ASP C C 13 176.344 0.000 . 1 . . . . . 539 ASP C . 26867 2
195 . 2 2 21 21 ASP CA C 13 54.633 0.000 . 1 . . . . . 539 ASP CA . 26867 2
196 . 2 2 21 21 ASP CB C 13 41.269 0.007 . 1 . . . . . 539 ASP CB . 26867 2
197 . 2 2 21 21 ASP N N 15 117.682 0.000 . 1 . . . . . 539 ASP N . 26867 2
198 . 2 2 22 22 MET H H 1 7.898 0.000 . 1 . . . . . 540 MET H . 26867 2
199 . 2 2 22 22 MET HA H 1 4.255 0.004 . 1 . . . . . 540 MET HA . 26867 2
200 . 2 2 22 22 MET HB2 H 1 1.872 0.002 . 2 . . . . . 540 MET HB2 . 26867 2
201 . 2 2 22 22 MET HB3 H 1 1.820 0.000 . 2 . . . . . 540 MET HB3 . 26867 2
202 . 2 2 22 22 MET HG2 H 1 2.326 0.005 . 1 . . . . . 540 MET HG2 . 26867 2
203 . 2 2 22 22 MET HE1 H 1 1.964 0.001 . 1 . . . . . 540 MET HE1 . 26867 2
204 . 2 2 22 22 MET HE2 H 1 1.964 0.001 . 1 . . . . . 540 MET HE2 . 26867 2
205 . 2 2 22 22 MET HE3 H 1 1.964 0.001 . 1 . . . . . 540 MET HE3 . 26867 2
206 . 2 2 22 22 MET C C 13 175.585 0.000 . 1 . . . . . 540 MET C . 26867 2
207 . 2 2 22 22 MET CA C 13 56.143 0.050 . 1 . . . . . 540 MET CA . 26867 2
208 . 2 2 22 22 MET CB C 13 33.357 0.008 . 1 . . . . . 540 MET CB . 26867 2
209 . 2 2 22 22 MET CG C 13 32.332 0.001 . 1 . . . . . 540 MET CG . 26867 2
210 . 2 2 22 22 MET CE C 13 17.487 0.031 . 1 . . . . . 540 MET CE . 26867 2
211 . 2 2 22 22 MET N N 15 120.057 0.000 . 1 . . . . . 540 MET N . 26867 2
212 . 2 2 23 23 ASP H H 1 8.217 0.000 . 1 . . . . . 541 ASP H . 26867 2
213 . 2 2 23 23 ASP HA H 1 4.640 0.000 . 1 . . . . . 541 ASP HA . 26867 2
214 . 2 2 23 23 ASP HB2 H 1 2.744 0.000 . 2 . . . . . 541 ASP HB2 . 26867 2
215 . 2 2 23 23 ASP HB3 H 1 2.603 0.000 . 2 . . . . . 541 ASP HB3 . 26867 2
216 . 2 2 23 23 ASP C C 13 176.890 0.000 . 1 . . . . . 541 ASP C . 26867 2
217 . 2 2 23 23 ASP CA C 13 54.128 0.000 . 1 . . . . . 541 ASP CA . 26867 2
218 . 2 2 23 23 ASP CB C 13 41.307 0.002 . 1 . . . . . 541 ASP CB . 26867 2
219 . 2 2 23 23 ASP N N 15 121.478 0.000 . 1 . . . . . 541 ASP N . 26867 2
220 . 2 2 24 24 PHE H H 1 8.393 0.000 . 1 . . . . . 542 PHE H . 26867 2
221 . 2 2 24 24 PHE HA H 1 4.324 0.002 . 1 . . . . . 542 PHE HA . 26867 2
222 . 2 2 24 24 PHE HB2 H 1 2.982 0.003 . 2 . . . . . 542 PHE HB2 . 26867 2
223 . 2 2 24 24 PHE HB3 H 1 2.881 0.000 . 2 . . . . . 542 PHE HB3 . 26867 2
224 . 2 2 24 24 PHE HD1 H 1 7.209 0.007 . 1 . . . . . 542 PHE HD1 . 26867 2
225 . 2 2 24 24 PHE HD2 H 1 7.209 0.007 . 1 . . . . . 542 PHE HD2 . 26867 2
226 . 2 2 24 24 PHE HE1 H 1 7.272 0.007 . 1 . . . . . 542 PHE HE1 . 26867 2
227 . 2 2 24 24 PHE HE2 H 1 7.272 0.007 . 1 . . . . . 542 PHE HE2 . 26867 2
228 . 2 2 24 24 PHE C C 13 176.787 0.000 . 1 . . . . . 542 PHE C . 26867 2
229 . 2 2 24 24 PHE CA C 13 60.148 0.133 . 1 . . . . . 542 PHE CA . 26867 2
230 . 2 2 24 24 PHE CB C 13 40.226 0.006 . 1 . . . . . 542 PHE CB . 26867 2
231 . 2 2 24 24 PHE CD1 C 13 131.829 0.000 . 1 . . . . . 542 PHE CD1 . 26867 2
232 . 2 2 24 24 PHE CD2 C 13 131.829 0.000 . 1 . . . . . 542 PHE CD2 . 26867 2
233 . 2 2 24 24 PHE CE1 C 13 129.729 0.000 . 1 . . . . . 542 PHE CE1 . 26867 2
234 . 2 2 24 24 PHE CE2 C 13 129.729 0.000 . 1 . . . . . 542 PHE CE2 . 26867 2
235 . 2 2 24 24 PHE N N 15 122.766 0.000 . 1 . . . . . 542 PHE N . 26867 2
236 . 2 2 25 25 SER H H 1 8.331 0.000 . 1 . . . . . 543 SER H . 26867 2
237 . 2 2 25 25 SER HA H 1 4.234 0.004 . 1 . . . . . 543 SER HA . 26867 2
238 . 2 2 25 25 SER HB2 H 1 3.913 0.000 . 1 . . . . . 543 SER HB2 . 26867 2
239 . 2 2 25 25 SER C C 13 176.263 0.000 . 1 . . . . . 543 SER C . 26867 2
240 . 2 2 25 25 SER CA C 13 61.418 0.000 . 1 . . . . . 543 SER CA . 26867 2
241 . 2 2 25 25 SER CB C 13 63.602 0.000 . 1 . . . . . 543 SER CB . 26867 2
242 . 2 2 25 25 SER N N 15 115.626 0.000 . 1 . . . . . 543 SER N . 26867 2
243 . 2 2 26 26 ALA H H 1 7.948 0.000 . 1 . . . . . 544 ALA H . 26867 2
244 . 2 2 26 26 ALA HA H 1 4.205 0.007 . 1 . . . . . 544 ALA HA . 26867 2
245 . 2 2 26 26 ALA HB1 H 1 1.420 0.004 . 1 . . . . . 544 ALA HB1 . 26867 2
246 . 2 2 26 26 ALA HB2 H 1 1.420 0.004 . 1 . . . . . 544 ALA HB2 . 26867 2
247 . 2 2 26 26 ALA HB3 H 1 1.420 0.004 . 1 . . . . . 544 ALA HB3 . 26867 2
248 . 2 2 26 26 ALA C C 13 179.443 0.000 . 1 . . . . . 544 ALA C . 26867 2
249 . 2 2 26 26 ALA CA C 13 54.128 0.072 . 1 . . . . . 544 ALA CA . 26867 2
250 . 2 2 26 26 ALA CB C 13 18.839 0.031 . 1 . . . . . 544 ALA CB . 26867 2
251 . 2 2 26 26 ALA N N 15 124.849 0.000 . 1 . . . . . 544 ALA N . 26867 2
252 . 2 2 27 27 LEU H H 1 7.711 0.000 . 1 . . . . . 545 LEU H . 26867 2
253 . 2 2 27 27 LEU HA H 1 4.114 0.000 . 1 . . . . . 545 LEU HA . 26867 2
254 . 2 2 27 27 LEU HB2 H 1 1.655 0.000 . 2 . . . . . 545 LEU HB2 . 26867 2
255 . 2 2 27 27 LEU HB3 H 1 1.589 0.008 . 2 . . . . . 545 LEU HB3 . 26867 2
256 . 2 2 27 27 LEU HG H 1 1.604 0.005 . 1 . . . . . 545 LEU HG . 26867 2
257 . 2 2 27 27 LEU HD11 H 1 0.857 0.008 . 2 . . . . . 545 LEU HD11 . 26867 2
258 . 2 2 27 27 LEU HD12 H 1 0.857 0.008 . 2 . . . . . 545 LEU HD12 . 26867 2
259 . 2 2 27 27 LEU HD13 H 1 0.857 0.008 . 2 . . . . . 545 LEU HD13 . 26867 2
260 . 2 2 27 27 LEU HD21 H 1 0.811 0.004 . 2 . . . . . 545 LEU HD21 . 26867 2
261 . 2 2 27 27 LEU HD22 H 1 0.811 0.004 . 2 . . . . . 545 LEU HD22 . 26867 2
262 . 2 2 27 27 LEU HD23 H 1 0.811 0.004 . 2 . . . . . 545 LEU HD23 . 26867 2
263 . 2 2 27 27 LEU C C 13 178.395 0.000 . 1 . . . . . 545 LEU C . 26867 2
264 . 2 2 27 27 LEU CA C 13 57.250 0.000 . 1 . . . . . 545 LEU CA . 26867 2
265 . 2 2 27 27 LEU CB C 13 42.304 0.003 . 1 . . . . . 545 LEU CB . 26867 2
266 . 2 2 27 27 LEU CG C 13 27.323 0.000 . 1 . . . . . 545 LEU CG . 26867 2
267 . 2 2 27 27 LEU CD1 C 13 25.299 0.000 . 2 . . . . . 545 LEU CD1 . 26867 2
268 . 2 2 27 27 LEU CD2 C 13 23.987 0.086 . 2 . . . . . 545 LEU CD2 . 26867 2
269 . 2 2 27 27 LEU N N 15 119.532 0.000 . 1 . . . . . 545 LEU N . 26867 2
270 . 2 2 28 28 LEU H H 1 7.938 0.000 . 1 . . . . . 546 LEU H . 26867 2
271 . 2 2 28 28 LEU HA H 1 4.069 0.000 . 1 . . . . . 546 LEU HA . 26867 2
272 . 2 2 28 28 LEU HB2 H 1 1.603 0.004 . 2 . . . . . 546 LEU HB2 . 26867 2
273 . 2 2 28 28 LEU HB3 H 1 1.520 0.007 . 2 . . . . . 546 LEU HB3 . 26867 2
274 . 2 2 28 28 LEU HG H 1 1.600 0.006 . 1 . . . . . 546 LEU HG . 26867 2
275 . 2 2 28 28 LEU HD11 H 1 0.825 0.008 . 2 . . . . . 546 LEU HD11 . 26867 2
276 . 2 2 28 28 LEU HD12 H 1 0.825 0.008 . 2 . . . . . 546 LEU HD12 . 26867 2
277 . 2 2 28 28 LEU HD13 H 1 0.825 0.008 . 2 . . . . . 546 LEU HD13 . 26867 2
278 . 2 2 28 28 LEU HD21 H 1 0.854 0.008 . 2 . . . . . 546 LEU HD21 . 26867 2
279 . 2 2 28 28 LEU HD22 H 1 0.854 0.008 . 2 . . . . . 546 LEU HD22 . 26867 2
280 . 2 2 28 28 LEU HD23 H 1 0.854 0.008 . 2 . . . . . 546 LEU HD23 . 26867 2
281 . 2 2 28 28 LEU C C 13 178.659 0.000 . 1 . . . . . 546 LEU C . 26867 2
282 . 2 2 28 28 LEU CA C 13 56.685 0.000 . 1 . . . . . 546 LEU CA . 26867 2
283 . 2 2 28 28 LEU CB C 13 41.843 0.005 . 1 . . . . . 546 LEU CB . 26867 2
284 . 2 2 28 28 LEU CG C 13 27.317 0.000 . 1 . . . . . 546 LEU CG . 26867 2
285 . 2 2 28 28 LEU CD1 C 13 23.686 0.000 . 2 . . . . . 546 LEU CD1 . 26867 2
286 . 2 2 28 28 LEU CD2 C 13 25.132 0.000 . 2 . . . . . 546 LEU CD2 . 26867 2
287 . 2 2 28 28 LEU N N 15 118.521 0.000 . 1 . . . . . 546 LEU N . 26867 2
288 . 2 2 29 29 SER H H 1 7.881 0.000 . 1 . . . . . 547 SER H . 26867 2
289 . 2 2 29 29 SER HA H 1 4.308 0.000 . 1 . . . . . 547 SER HA . 26867 2
290 . 2 2 29 29 SER HB2 H 1 3.931 0.008 . 2 . . . . . 547 SER HB2 . 26867 2
291 . 2 2 29 29 SER HB3 H 1 3.887 0.000 . 2 . . . . . 547 SER HB3 . 26867 2
292 . 2 2 29 29 SER C C 13 175.213 0.000 . 1 . . . . . 547 SER C . 26867 2
293 . 2 2 29 29 SER CA C 13 60.182 0.000 . 1 . . . . . 547 SER CA . 26867 2
294 . 2 2 29 29 SER CB C 13 63.574 0.001 . 1 . . . . . 547 SER CB . 26867 2
295 . 2 2 29 29 SER N N 15 114.369 0.000 . 1 . . . . . 547 SER N . 26867 2
296 . 2 2 30 30 GLN H H 1 7.946 0.000 . 1 . . . . . 548 GLN H . 26867 2
297 . 2 2 30 30 GLN HA H 1 4.302 0.000 . 1 . . . . . 548 GLN HA . 26867 2
298 . 2 2 30 30 GLN HB2 H 1 2.183 0.000 . 2 . . . . . 548 GLN HB2 . 26867 2
299 . 2 2 30 30 GLN HB3 H 1 2.094 0.000 . 2 . . . . . 548 GLN HB3 . 26867 2
300 . 2 2 30 30 GLN HG2 H 1 2.373 0.000 . 2 . . . . . 548 GLN HG2 . 26867 2
301 . 2 2 30 30 GLN HG3 H 1 2.416 0.000 . 2 . . . . . 548 GLN HG3 . 26867 2
302 . 2 2 30 30 GLN HE21 H 1 7.411 0.000 . 1 . . . . . 548 GLN HE21 . 26867 2
303 . 2 2 30 30 GLN HE22 H 1 6.791 0.000 . 1 . . . . . 548 GLN HE22 . 26867 2
304 . 2 2 30 30 GLN C C 13 176.688 0.000 . 1 . . . . . 548 GLN C . 26867 2
305 . 2 2 30 30 GLN CA C 13 56.875 0.000 . 1 . . . . . 548 GLN CA . 26867 2
306 . 2 2 30 30 GLN CB C 13 29.533 0.008 . 1 . . . . . 548 GLN CB . 26867 2
307 . 2 2 30 30 GLN CG C 13 34.185 0.012 . 1 . . . . . 548 GLN CG . 26867 2
308 . 2 2 30 30 GLN N N 15 120.439 0.000 . 1 . . . . . 548 GLN N . 26867 2
309 . 2 2 30 30 GLN NE2 N 15 111.720 0.002 . 1 . . . . . 548 GLN NE2 . 26867 2
310 . 2 2 31 31 ILE H H 1 7.817 0.000 . 1 . . . . . 549 ILE H . 26867 2
311 . 2 2 31 31 ILE HA H 1 4.207 0.004 . 1 . . . . . 549 ILE HA . 26867 2
312 . 2 2 31 31 ILE HB H 1 1.921 0.001 . 1 . . . . . 549 ILE HB . 26867 2
313 . 2 2 31 31 ILE HG12 H 1 1.469 0.002 . 2 . . . . . 549 ILE HG12 . 26867 2
314 . 2 2 31 31 ILE HG13 H 1 1.214 0.002 . 2 . . . . . 549 ILE HG13 . 26867 2
315 . 2 2 31 31 ILE HG21 H 1 0.894 0.001 . 1 . . . . . 549 ILE HG21 . 26867 2
316 . 2 2 31 31 ILE HG22 H 1 0.894 0.001 . 1 . . . . . 549 ILE HG22 . 26867 2
317 . 2 2 31 31 ILE HG23 H 1 0.894 0.001 . 1 . . . . . 549 ILE HG23 . 26867 2
318 . 2 2 31 31 ILE HD11 H 1 0.804 0.004 . 1 . . . . . 549 ILE HD11 . 26867 2
319 . 2 2 31 31 ILE HD12 H 1 0.804 0.004 . 1 . . . . . 549 ILE HD12 . 26867 2
320 . 2 2 31 31 ILE HD13 H 1 0.804 0.004 . 1 . . . . . 549 ILE HD13 . 26867 2
321 . 2 2 31 31 ILE C C 13 176.059 0.000 . 1 . . . . . 549 ILE C . 26867 2
322 . 2 2 31 31 ILE CA C 13 61.835 0.047 . 1 . . . . . 549 ILE CA . 26867 2
323 . 2 2 31 31 ILE CB C 13 38.919 0.090 . 1 . . . . . 549 ILE CB . 26867 2
324 . 2 2 31 31 ILE CG1 C 13 27.511 0.040 . 1 . . . . . 549 ILE CG1 . 26867 2
325 . 2 2 31 31 ILE CG2 C 13 18.029 0.002 . 1 . . . . . 549 ILE CG2 . 26867 2
326 . 2 2 31 31 ILE CD1 C 13 13.846 0.000 . 1 . . . . . 549 ILE CD1 . 26867 2
327 . 2 2 31 31 ILE N N 15 118.212 0.000 . 1 . . . . . 549 ILE N . 26867 2
328 . 2 2 32 32 SER H H 1 8.123 0.000 . 1 . . . . . 550 SER H . 26867 2
329 . 2 2 32 32 SER HA H 1 4.489 0.000 . 1 . . . . . 550 SER HA . 26867 2
330 . 2 2 32 32 SER HB2 H 1 3.896 0.000 . 1 . . . . . 550 SER HB2 . 26867 2
331 . 2 2 32 32 SER HB3 H 1 3.896 0.000 . 1 . . . . . 550 SER HB3 . 26867 2
332 . 2 2 32 32 SER C C 13 173.650 0.000 . 1 . . . . . 550 SER C . 26867 2
333 . 2 2 32 32 SER CA C 13 58.575 0.000 . 1 . . . . . 550 SER CA . 26867 2
334 . 2 2 32 32 SER CB C 13 64.291 0.000 . 1 . . . . . 550 SER CB . 26867 2
335 . 2 2 32 32 SER N N 15 118.674 0.000 . 1 . . . . . 550 SER N . 26867 2
336 . 2 2 33 33 SER H H 1 7.877 0.000 . 1 . . . . . 551 SER H . 26867 2
337 . 2 2 33 33 SER HA H 1 4.292 0.000 . 1 . . . . . 551 SER HA . 26867 2
338 . 2 2 33 33 SER HB2 H 1 3.873 0.007 . 2 . . . . . 551 SER HB2 . 26867 2
339 . 2 2 33 33 SER HB3 H 1 3.879 0.001 . 2 . . . . . 551 SER HB3 . 26867 2
340 . 2 2 33 33 SER CA C 13 60.274 0.110 . 1 . . . . . 551 SER CA . 26867 2
341 . 2 2 33 33 SER CB C 13 65.115 0.000 . 1 . . . . . 551 SER CB . 26867 2
342 . 2 2 33 33 SER N N 15 123.322 0.000 . 1 . . . . . 551 SER N . 26867 2
stop_
save_