###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
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 18004
_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_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/4a24/ebi/MYNDcs_9.bmrb.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 '2D 1H-1H NOESY' 1 $sample_1 solution 18004 1
2 '3D 1H-15N NOESY' 1 $sample_1 solution 18004 1
3 '3D 1H-13C NOESY (aliphatic carbons)' 1 $sample_1 solution 18004 1
4 '3D 1H-13C NOESY (aromatic carbons)' 1 $sample_1 solution 18004 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 2 2 ALA CA C 13 52.773 0.063 . 1 . 1 . . 499 ALA CA . 18004 1
2 . 1 1 2 2 ALA HA H 1 4.348 0.020 . 1 . 2 . . 499 ALA HA . 18004 1
3 . 1 1 2 2 ALA CB C 13 19.362 0.200 . 1 . 3 . . 499 ALA CB . 18004 1
4 . 1 1 2 2 ALA HB1 H 1 1.396 0.030 . 1 . 4 . . 499 ALA HB1 . 18004 1
5 . 1 1 2 2 ALA HB2 H 1 1.396 0.030 . 1 . 4 . . 499 ALA HB2 . 18004 1
6 . 1 1 2 2 ALA HB3 H 1 1.396 0.030 . 1 . 4 . . 499 ALA HB3 . 18004 1
7 . 1 1 2 2 ALA C C 13 177.969 0.200 . 1 . 5 . . 499 ALA C . 18004 1
8 . 1 1 3 3 MET N N 15 119.235 0.200 . 1 . 6 . . 500 MET N . 18004 1
9 . 1 1 3 3 MET H H 1 8.517 0.008 . 1 . 7 . . 500 MET H . 18004 1
10 . 1 1 3 3 MET CA C 13 55.539 0.060 . 1 . 8 . . 500 MET CA . 18004 1
11 . 1 1 3 3 MET HA H 1 4.434 0.014 . 1 . 9 . . 500 MET HA . 18004 1
12 . 1 1 3 3 MET CB C 13 32.690 0.099 . 1 . 10 . . 500 MET CB . 18004 1
13 . 1 1 3 3 MET HB2 H 1 2.100 0.020 . 2 . 11 . . 500 MET HB2 . 18004 1
14 . 1 1 3 3 MET HB3 H 1 2.029 0.020 . 2 . 12 . . 500 MET HB3 . 18004 1
15 . 1 1 3 3 MET CG C 13 32.115 0.052 . 1 . 13 . . 500 MET CG . 18004 1
16 . 1 1 3 3 MET HG2 H 1 2.603 0.020 . 2 . 14 . . 500 MET HG2 . 18004 1
17 . 1 1 3 3 MET HG3 H 1 2.534 0.020 . 2 . 15 . . 500 MET HG3 . 18004 1
18 . 1 1 3 3 MET C C 13 176.311 0.200 . 1 . 16 . . 500 MET C . 18004 1
19 . 1 1 4 4 GLU N N 15 121.554 0.015 . 1 . 17 . . 501 GLU N . 18004 1
20 . 1 1 4 4 GLU H H 1 8.504 0.015 . 1 . 18 . . 501 GLU H . 18004 1
21 . 1 1 4 4 GLU CA C 13 57.174 0.200 . 1 . 19 . . 501 GLU CA . 18004 1
22 . 1 1 4 4 GLU HA H 1 4.273 0.020 . 1 . 20 . . 501 GLU HA . 18004 1
23 . 1 1 4 4 GLU CB C 13 29.854 0.200 . 1 . 21 . . 501 GLU CB . 18004 1
24 . 1 1 4 4 GLU HB2 H 1 1.962 0.020 . 1 . 22 . . 501 GLU HB2 . 18004 1
25 . 1 1 4 4 GLU HB3 H 1 1.962 0.020 . 1 . 23 . . 501 GLU HB3 . 18004 1
26 . 1 1 4 4 GLU CG C 13 35.974 0.425 . 1 . 24 . . 501 GLU CG . 18004 1
27 . 1 1 4 4 GLU HG2 H 1 2.286 0.030 . 1 . 25 . . 501 GLU HG2 . 18004 1
28 . 1 1 4 4 GLU HG3 H 1 2.286 0.030 . 1 . 26 . . 501 GLU HG3 . 18004 1
29 . 1 1 4 4 GLU C C 13 176.436 0.200 . 1 . 27 . . 501 GLU C . 18004 1
30 . 1 1 5 5 GLN N N 15 120.273 0.023 . 1 . 28 . . 502 GLN N . 18004 1
31 . 1 1 5 5 GLN H H 1 8.275 0.020 . 1 . 29 . . 502 GLN H . 18004 1
32 . 1 1 5 5 GLN CA C 13 55.153 0.200 . 1 . 30 . . 502 GLN CA . 18004 1
33 . 1 1 5 5 GLN HA H 1 4.418 0.018 . 1 . 31 . . 502 GLN HA . 18004 1
34 . 1 1 5 5 GLN CB C 13 29.583 0.150 . 1 . 32 . . 502 GLN CB . 18004 1
35 . 1 1 5 5 GLN HB2 H 1 1.863 0.008 . 2 . 33 . . 502 GLN HB2 . 18004 1
36 . 1 1 5 5 GLN HB3 H 1 2.046 0.005 . 2 . 34 . . 502 GLN HB3 . 18004 1
37 . 1 1 5 5 GLN CG C 13 33.837 0.027 . 1 . 35 . . 502 GLN CG . 18004 1
38 . 1 1 5 5 GLN HG2 H 1 2.313 0.004 . 1 . 36 . . 502 GLN HG2 . 18004 1
39 . 1 1 5 5 GLN HG3 H 1 2.313 0.004 . 1 . 37 . . 502 GLN HG3 . 18004 1
40 . 1 1 5 5 GLN NE2 N 15 112.132 0.060 . 1 . 38 . . 502 GLN NE2 . 18004 1
41 . 1 1 5 5 GLN HE21 H 1 6.835 0.020 . 1 . 39 . . 502 GLN HE21 . 18004 1
42 . 1 1 5 5 GLN HE22 H 1 7.496 0.020 . 1 . 40 . . 502 GLN HE22 . 18004 1
43 . 1 1 5 5 GLN C C 13 175.403 0.200 . 1 . 41 . . 502 GLN C . 18004 1
44 . 1 1 6 6 SER N N 15 116.478 0.008 . 1 . 42 . . 503 SER N . 18004 1
45 . 1 1 6 6 SER H H 1 8.229 0.006 . 1 . 43 . . 503 SER H . 18004 1
46 . 1 1 6 6 SER CA C 13 57.034 0.009 . 1 . 44 . . 503 SER CA . 18004 1
47 . 1 1 6 6 SER HA H 1 4.625 0.005 . 1 . 45 . . 503 SER HA . 18004 1
48 . 1 1 6 6 SER CB C 13 65.197 0.033 . 1 . 46 . . 503 SER CB . 18004 1
49 . 1 1 6 6 SER HB2 H 1 3.503 0.020 . 2 . 47 . . 503 SER HB2 . 18004 1
50 . 1 1 6 6 SER HB3 H 1 3.470 0.002 . 2 . 48 . . 503 SER HB3 . 18004 1
51 . 1 1 6 6 SER C C 13 172.415 0.200 . 1 . 49 . . 503 SER C . 18004 1
52 . 1 1 7 7 CYS N N 15 124.055 0.007 . 1 . 50 . . 504 CYS N . 18004 1
53 . 1 1 7 7 CYS H H 1 9.393 0.012 . 1 . 51 . . 504 CYS H . 18004 1
54 . 1 1 7 7 CYS CA C 13 58.679 0.057 . 1 . 52 . . 504 CYS CA . 18004 1
55 . 1 1 7 7 CYS HA H 1 4.148 0.022 . 1 . 53 . . 504 CYS HA . 18004 1
56 . 1 1 7 7 CYS CB C 13 30.583 0.078 . 1 . 54 . . 504 CYS CB . 18004 1
57 . 1 1 7 7 CYS HB2 H 1 3.385 0.004 . 2 . 55 . . 504 CYS HB2 . 18004 1
58 . 1 1 7 7 CYS HB3 H 1 2.702 0.009 . 2 . 56 . . 504 CYS HB3 . 18004 1
59 . 1 1 7 7 CYS C C 13 178.689 0.200 . 1 . 57 . . 504 CYS C . 18004 1
60 . 1 1 8 8 VAL N N 15 129.107 0.036 . 1 . 58 . . 505 VAL N . 18004 1
61 . 1 1 8 8 VAL H H 1 8.296 0.009 . 1 . 59 . . 505 VAL H . 18004 1
62 . 1 1 8 8 VAL CA C 13 64.405 0.240 . 1 . 60 . . 505 VAL CA . 18004 1
63 . 1 1 8 8 VAL HA H 1 4.114 0.002 . 1 . 61 . . 505 VAL HA . 18004 1
64 . 1 1 8 8 VAL CB C 13 31.991 0.223 . 1 . 62 . . 505 VAL CB . 18004 1
65 . 1 1 8 8 VAL HB H 1 2.337 0.001 . 1 . 63 . . 505 VAL HB . 18004 1
66 . 1 1 8 8 VAL CG1 C 13 21.950 0.070 . 1 . 64 . . 505 VAL CG1 . 18004 1
67 . 1 1 8 8 VAL HG11 H 1 1.031 0.013 . 2 . 65 . . 505 VAL HG11 . 18004 1
68 . 1 1 8 8 VAL HG12 H 1 1.031 0.013 . 2 . 65 . . 505 VAL HG12 . 18004 1
69 . 1 1 8 8 VAL HG13 H 1 1.031 0.013 . 2 . 65 . . 505 VAL HG13 . 18004 1
70 . 1 1 8 8 VAL CG2 C 13 21.473 0.200 . 1 . 66 . . 505 VAL CG2 . 18004 1
71 . 1 1 8 8 VAL HG21 H 1 1.039 0.020 . 2 . 67 . . 505 VAL HG21 . 18004 1
72 . 1 1 8 8 VAL HG22 H 1 1.039 0.020 . 2 . 67 . . 505 VAL HG22 . 18004 1
73 . 1 1 8 8 VAL HG23 H 1 1.039 0.020 . 2 . 67 . . 505 VAL HG23 . 18004 1
74 . 1 1 8 8 VAL C C 13 175.137 0.200 . 1 . 68 . . 505 VAL C . 18004 1
75 . 1 1 9 9 ASN N N 15 120.648 0.047 . 1 . 69 . . 506 ASN N . 18004 1
76 . 1 1 9 9 ASN H H 1 8.968 0.023 . 1 . 70 . . 506 ASN H . 18004 1
77 . 1 1 9 9 ASN CA C 13 56.288 0.132 . 1 . 71 . . 506 ASN CA . 18004 1
78 . 1 1 9 9 ASN HA H 1 5.122 0.019 . 1 . 72 . . 506 ASN HA . 18004 1
79 . 1 1 9 9 ASN CB C 13 41.147 0.185 . 1 . 73 . . 506 ASN CB . 18004 1
80 . 1 1 9 9 ASN HB2 H 1 3.588 0.020 . 2 . 74 . . 506 ASN HB2 . 18004 1
81 . 1 1 9 9 ASN HB3 H 1 2.486 0.016 . 2 . 75 . . 506 ASN HB3 . 18004 1
82 . 1 1 9 9 ASN ND2 N 15 119.776 0.029 . 1 . 76 . . 506 ASN ND2 . 18004 1
83 . 1 1 9 9 ASN HD21 H 1 9.046 0.010 . 1 . 77 . . 506 ASN HD21 . 18004 1
84 . 1 1 9 9 ASN HD22 H 1 6.845 0.010 . 1 . 78 . . 506 ASN HD22 . 18004 1
85 . 1 1 9 9 ASN C C 13 174.965 0.200 . 1 . 79 . . 506 ASN C . 18004 1
86 . 1 1 10 10 CYS N N 15 113.921 0.085 . 1 . 80 . . 507 CYS N . 18004 1
87 . 1 1 10 10 CYS H H 1 7.794 0.021 . 1 . 81 . . 507 CYS H . 18004 1
88 . 1 1 10 10 CYS CA C 13 58.809 0.047 . 1 . 82 . . 507 CYS CA . 18004 1
89 . 1 1 10 10 CYS HA H 1 5.231 0.025 . 1 . 83 . . 507 CYS HA . 18004 1
90 . 1 1 10 10 CYS CB C 13 34.123 0.104 . 1 . 84 . . 507 CYS CB . 18004 1
91 . 1 1 10 10 CYS HB2 H 1 3.204 0.004 . 2 . 85 . . 507 CYS HB2 . 18004 1
92 . 1 1 10 10 CYS HB3 H 1 2.522 0.011 . 2 . 86 . . 507 CYS HB3 . 18004 1
93 . 1 1 10 10 CYS C C 13 175.732 0.200 . 1 . 87 . . 507 CYS C . 18004 1
94 . 1 1 11 11 GLY N N 15 113.399 0.030 . 1 . 88 . . 508 GLY N . 18004 1
95 . 1 1 11 11 GLY H H 1 8.060 0.020 . 1 . 89 . . 508 GLY H . 18004 1
96 . 1 1 11 11 GLY CA C 13 45.948 0.200 . 1 . 90 . . 508 GLY CA . 18004 1
97 . 1 1 11 11 GLY HA2 H 1 3.347 0.020 . 1 . 91 . . 508 GLY HA2 . 18004 1
98 . 1 1 11 11 GLY HA3 H 1 3.347 0.020 . 1 . 92 . . 508 GLY HA3 . 18004 1
99 . 1 1 11 11 GLY C C 13 173.667 0.200 . 1 . 93 . . 508 GLY C . 18004 1
100 . 1 1 12 12 ARG N N 15 121.626 0.038 . 1 . 94 . . 509 ARG N . 18004 1
101 . 1 1 12 12 ARG H H 1 8.093 0.011 . 1 . 95 . . 509 ARG H . 18004 1
102 . 1 1 12 12 ARG CA C 13 56.594 0.035 . 1 . 96 . . 509 ARG CA . 18004 1
103 . 1 1 12 12 ARG HA H 1 4.323 0.014 . 1 . 97 . . 509 ARG HA . 18004 1
104 . 1 1 12 12 ARG CB C 13 30.843 0.287 . 1 . 98 . . 509 ARG CB . 18004 1
105 . 1 1 12 12 ARG HB2 H 1 1.930 0.020 . 2 . 99 . . 509 ARG HB2 . 18004 1
106 . 1 1 12 12 ARG HB3 H 1 1.743 0.005 . 2 . 100 . . 509 ARG HB3 . 18004 1
107 . 1 1 12 12 ARG CG C 13 29.433 0.126 . 1 . 101 . . 509 ARG CG . 18004 1
108 . 1 1 12 12 ARG HG2 H 1 1.581 0.005 . 1 . 102 . . 509 ARG HG2 . 18004 1
109 . 1 1 12 12 ARG HG3 H 1 1.581 0.005 . 1 . 103 . . 509 ARG HG3 . 18004 1
110 . 1 1 12 12 ARG CD C 13 43.148 0.105 . 1 . 104 . . 509 ARG CD . 18004 1
111 . 1 1 12 12 ARG HD2 H 1 3.205 0.011 . 1 . 105 . . 509 ARG HD2 . 18004 1
112 . 1 1 12 12 ARG HD3 H 1 3.205 0.011 . 1 . 106 . . 509 ARG HD3 . 18004 1
113 . 1 1 12 12 ARG C C 13 174.965 0.200 . 1 . 107 . . 509 ARG C . 18004 1
114 . 1 1 13 13 GLU N N 15 120.416 0.012 . 1 . 108 . . 510 GLU N . 18004 1
115 . 1 1 13 13 GLU H H 1 8.523 0.029 . 1 . 109 . . 510 GLU H . 18004 1
116 . 1 1 13 13 GLU CA C 13 58.562 0.165 . 1 . 110 . . 510 GLU CA . 18004 1
117 . 1 1 13 13 GLU HA H 1 4.045 0.034 . 1 . 111 . . 510 GLU HA . 18004 1
118 . 1 1 13 13 GLU CB C 13 29.730 0.199 . 1 . 112 . . 510 GLU CB . 18004 1
119 . 1 1 13 13 GLU HB2 H 1 1.914 0.020 . 2 . 113 . . 510 GLU HB2 . 18004 1
120 . 1 1 13 13 GLU HB3 H 1 1.968 0.020 . 2 . 114 . . 510 GLU HB3 . 18004 1
121 . 1 1 13 13 GLU CG C 13 36.288 0.149 . 1 . 115 . . 510 GLU CG . 18004 1
122 . 1 1 13 13 GLU HG2 H 1 2.317 0.016 . 1 . 116 . . 510 GLU HG2 . 18004 1
123 . 1 1 13 13 GLU HG3 H 1 2.317 0.016 . 1 . 117 . . 510 GLU HG3 . 18004 1
124 . 1 1 13 13 GLU C C 13 175.810 0.200 . 1 . 118 . . 510 GLU C . 18004 1
125 . 1 1 14 14 ALA N N 15 124.181 0.129 . 1 . 119 . . 511 ALA N . 18004 1
126 . 1 1 14 14 ALA H H 1 8.102 0.025 . 1 . 120 . . 511 ALA H . 18004 1
127 . 1 1 14 14 ALA CA C 13 51.782 0.114 . 1 . 121 . . 511 ALA CA . 18004 1
128 . 1 1 14 14 ALA HA H 1 4.103 0.005 . 1 . 122 . . 511 ALA HA . 18004 1
129 . 1 1 14 14 ALA CB C 13 21.426 0.088 . 1 . 123 . . 511 ALA CB . 18004 1
130 . 1 1 14 14 ALA HB1 H 1 0.990 0.021 . 1 . 124 . . 511 ALA HB1 . 18004 1
131 . 1 1 14 14 ALA HB2 H 1 0.990 0.021 . 1 . 124 . . 511 ALA HB2 . 18004 1
132 . 1 1 14 14 ALA HB3 H 1 0.990 0.021 . 1 . 124 . . 511 ALA HB3 . 18004 1
133 . 1 1 15 15 MET N N 15 117.496 0.013 . 1 . 125 . . 512 MET N . 18004 1
134 . 1 1 15 15 MET H H 1 8.436 0.030 . 1 . 126 . . 512 MET H . 18004 1
135 . 1 1 15 15 MET HA H 1 4.741 0.018 . 1 . 127 . . 512 MET HA . 18004 1
136 . 1 1 15 15 MET CB C 13 34.429 0.098 . 1 . 128 . . 512 MET CB . 18004 1
137 . 1 1 15 15 MET HB2 H 1 2.182 0.005 . 2 . 129 . . 512 MET HB2 . 18004 1
138 . 1 1 15 15 MET HB3 H 1 1.984 0.001 . 2 . 130 . . 512 MET HB3 . 18004 1
139 . 1 1 15 15 MET CG C 13 32.319 0.161 . 1 . 131 . . 512 MET CG . 18004 1
140 . 1 1 15 15 MET HG2 H 1 2.671 0.003 . 2 . 132 . . 512 MET HG2 . 18004 1
141 . 1 1 15 15 MET HG3 H 1 2.485 0.020 . 2 . 133 . . 512 MET HG3 . 18004 1
142 . 1 1 15 15 MET C C 13 175.669 0.200 . 1 . 134 . . 512 MET C . 18004 1
143 . 1 1 16 16 SER N N 15 114.843 0.013 . 1 . 135 . . 513 SER N . 18004 1
144 . 1 1 16 16 SER H H 1 8.087 0.029 . 1 . 136 . . 513 SER H . 18004 1
145 . 1 1 16 16 SER CA C 13 57.913 0.200 . 1 . 137 . . 513 SER CA . 18004 1
146 . 1 1 16 16 SER HA H 1 4.811 0.020 . 1 . 138 . . 513 SER HA . 18004 1
147 . 1 1 16 16 SER CB C 13 64.724 0.044 . 1 . 139 . . 513 SER CB . 18004 1
148 . 1 1 16 16 SER HB2 H 1 3.890 0.020 . 1 . 140 . . 513 SER HB2 . 18004 1
149 . 1 1 16 16 SER HB3 H 1 3.890 0.020 . 1 . 141 . . 513 SER HB3 . 18004 1
150 . 1 1 16 16 SER C C 13 172.916 0.200 . 1 . 142 . . 513 SER C . 18004 1
151 . 1 1 17 17 GLU N N 15 122.735 0.019 . 1 . 143 . . 514 GLU N . 18004 1
152 . 1 1 17 17 GLU H H 1 8.502 0.006 . 1 . 144 . . 514 GLU H . 18004 1
153 . 1 1 17 17 GLU CA C 13 54.625 0.080 . 1 . 145 . . 514 GLU CA . 18004 1
154 . 1 1 17 17 GLU HA H 1 5.034 0.016 . 1 . 146 . . 514 GLU HA . 18004 1
155 . 1 1 17 17 GLU CB C 13 32.746 0.032 . 1 . 147 . . 514 GLU CB . 18004 1
156 . 1 1 17 17 GLU HB2 H 1 1.928 0.020 . 1 . 148 . . 514 GLU HB2 . 18004 1
157 . 1 1 17 17 GLU HB3 H 1 1.928 0.020 . 1 . 149 . . 514 GLU HB3 . 18004 1
158 . 1 1 17 17 GLU CG C 13 35.582 0.121 . 1 . 150 . . 514 GLU CG . 18004 1
159 . 1 1 17 17 GLU HG2 H 1 2.278 0.020 . 2 . 151 . . 514 GLU HG2 . 18004 1
160 . 1 1 17 17 GLU HG3 H 1 2.101 0.020 . 2 . 152 . . 514 GLU HG3 . 18004 1
161 . 1 1 17 17 GLU C C 13 176.702 0.200 . 1 . 153 . . 514 GLU C . 18004 1
162 . 1 1 18 18 CYS N N 15 122.708 0.023 . 1 . 154 . . 515 CYS N . 18004 1
163 . 1 1 18 18 CYS H H 1 8.170 0.035 . 1 . 155 . . 515 CYS H . 18004 1
164 . 1 1 18 18 CYS CA C 13 60.292 0.144 . 1 . 156 . . 515 CYS CA . 18004 1
165 . 1 1 18 18 CYS HA H 1 4.426 0.020 . 1 . 157 . . 515 CYS HA . 18004 1
166 . 1 1 18 18 CYS CB C 13 30.453 0.042 . 1 . 158 . . 515 CYS CB . 18004 1
167 . 1 1 18 18 CYS HB2 H 1 3.203 0.006 . 2 . 159 . . 515 CYS HB2 . 18004 1
168 . 1 1 18 18 CYS HB3 H 1 2.865 0.021 . 2 . 160 . . 515 CYS HB3 . 18004 1
169 . 1 1 18 18 CYS C C 13 177.594 0.200 . 1 . 161 . . 515 CYS C . 18004 1
170 . 1 1 19 19 THR N N 15 123.260 0.028 . 1 . 162 . . 516 THR N . 18004 1
171 . 1 1 19 19 THR H H 1 8.750 0.012 . 1 . 163 . . 516 THR H . 18004 1
172 . 1 1 19 19 THR CA C 13 63.333 0.017 . 1 . 164 . . 516 THR CA . 18004 1
173 . 1 1 19 19 THR HA H 1 3.612 0.009 . 1 . 165 . . 516 THR HA . 18004 1
174 . 1 1 19 19 THR CB C 13 68.416 0.105 . 1 . 166 . . 516 THR CB . 18004 1
175 . 1 1 19 19 THR HB H 1 4.436 0.003 . 1 . 167 . . 516 THR HB . 18004 1
176 . 1 1 19 19 THR CG2 C 13 22.188 0.034 . 1 . 168 . . 516 THR CG2 . 18004 1
177 . 1 1 19 19 THR HG21 H 1 1.379 0.020 . 1 . 169 . . 516 THR HG21 . 18004 1
178 . 1 1 19 19 THR HG22 H 1 1.379 0.020 . 1 . 169 . . 516 THR HG22 . 18004 1
179 . 1 1 19 19 THR HG23 H 1 1.379 0.020 . 1 . 169 . . 516 THR HG23 . 18004 1
180 . 1 1 19 19 THR C C 13 174.637 0.200 . 1 . 170 . . 516 THR C . 18004 1
181 . 1 1 20 20 GLY N N 15 113.587 0.018 . 1 . 171 . . 517 GLY N . 18004 1
182 . 1 1 20 20 GLY H H 1 9.108 0.037 . 1 . 172 . . 517 GLY H . 18004 1
183 . 1 1 20 20 GLY CA C 13 46.468 0.130 . 1 . 173 . . 517 GLY CA . 18004 1
184 . 1 1 20 20 GLY HA2 H 1 4.008 0.020 . 2 . 174 . . 517 GLY HA2 . 18004 1
185 . 1 1 20 20 GLY HA3 H 1 3.723 0.097 . 2 . 175 . . 517 GLY HA3 . 18004 1
186 . 1 1 20 20 GLY C C 13 174.574 0.200 . 1 . 176 . . 517 GLY C . 18004 1
187 . 1 1 21 21 CYS N N 15 114.239 0.018 . 1 . 177 . . 518 CYS N . 18004 1
188 . 1 1 21 21 CYS H H 1 7.162 0.023 . 1 . 178 . . 518 CYS H . 18004 1
189 . 1 1 21 21 CYS CA C 13 57.575 0.072 . 1 . 179 . . 518 CYS CA . 18004 1
190 . 1 1 21 21 CYS HA H 1 5.048 0.022 . 1 . 180 . . 518 CYS HA . 18004 1
191 . 1 1 21 21 CYS CB C 13 33.559 0.055 . 1 . 181 . . 518 CYS CB . 18004 1
192 . 1 1 21 21 CYS HB2 H 1 3.695 0.003 . 2 . 182 . . 518 CYS HB2 . 18004 1
193 . 1 1 21 21 CYS HB3 H 1 3.154 0.027 . 2 . 183 . . 518 CYS HB3 . 18004 1
194 . 1 1 21 21 CYS C C 13 175.137 0.200 . 1 . 184 . . 518 CYS C . 18004 1
195 . 1 1 22 22 HIS N N 15 117.387 0.028 . 1 . 185 . . 519 HIS N . 18004 1
196 . 1 1 22 22 HIS H H 1 8.294 0.022 . 1 . 186 . . 519 HIS H . 18004 1
197 . 1 1 22 22 HIS CA C 13 57.746 0.266 . 1 . 187 . . 519 HIS CA . 18004 1
198 . 1 1 22 22 HIS HA H 1 4.266 0.020 . 1 . 188 . . 519 HIS HA . 18004 1
199 . 1 1 22 22 HIS CB C 13 26.357 0.137 . 1 . 189 . . 519 HIS CB . 18004 1
200 . 1 1 22 22 HIS HB2 H 1 3.590 0.020 . 2 . 190 . . 519 HIS HB2 . 18004 1
201 . 1 1 22 22 HIS HB3 H 1 3.470 0.007 . 2 . 191 . . 519 HIS HB3 . 18004 1
202 . 1 1 22 22 HIS CD2 C 13 120.466 0.152 . 1 . 192 . . 519 HIS CD2 . 18004 1
203 . 1 1 22 22 HIS CE1 C 13 136.084 0.034 . 1 . 193 . . 519 HIS CE1 . 18004 1
204 . 1 1 22 22 HIS HD2 H 1 7.174 0.003 . 1 . 194 . . 519 HIS HD2 . 18004 1
205 . 1 1 22 22 HIS HE1 H 1 8.604 0.053 . 1 . 195 . . 519 HIS HE1 . 18004 1
206 . 1 1 22 22 HIS C C 13 174.668 0.200 . 1 . 196 . . 519 HIS C . 18004 1
207 . 1 1 23 23 LYS N N 15 117.260 0.032 . 1 . 197 . . 520 LYS N . 18004 1
208 . 1 1 23 23 LYS H H 1 8.738 0.020 . 1 . 198 . . 520 LYS H . 18004 1
209 . 1 1 23 23 LYS CA C 13 57.042 0.259 . 1 . 199 . . 520 LYS CA . 18004 1
210 . 1 1 23 23 LYS HA H 1 4.687 0.013 . 1 . 200 . . 520 LYS HA . 18004 1
211 . 1 1 23 23 LYS CB C 13 35.594 0.198 . 1 . 201 . . 520 LYS CB . 18004 1
212 . 1 1 23 23 LYS HB2 H 1 2.146 0.009 . 1 . 202 . . 520 LYS HB2 . 18004 1
213 . 1 1 23 23 LYS HB3 H 1 2.146 0.009 . 1 . 203 . . 520 LYS HB3 . 18004 1
214 . 1 1 23 23 LYS CG C 13 25.380 0.112 . 1 . 204 . . 520 LYS CG . 18004 1
215 . 1 1 23 23 LYS HG2 H 1 1.687 0.020 . 2 . 205 . . 520 LYS HG2 . 18004 1
216 . 1 1 23 23 LYS HG3 H 1 1.544 0.003 . 2 . 206 . . 520 LYS HG3 . 18004 1
217 . 1 1 23 23 LYS CD C 13 29.296 0.200 . 1 . 207 . . 520 LYS CD . 18004 1
218 . 1 1 23 23 LYS HD2 H 1 1.762 0.023 . 1 . 208 . . 520 LYS HD2 . 18004 1
219 . 1 1 23 23 LYS HD3 H 1 1.762 0.023 . 1 . 209 . . 520 LYS HD3 . 18004 1
220 . 1 1 23 23 LYS HE2 H 1 3.122 0.024 . 1 . 210 . . 520 LYS HE2 . 18004 1
221 . 1 1 23 23 LYS HE3 H 1 3.122 0.024 . 1 . 211 . . 520 LYS HE3 . 18004 1
222 . 1 1 23 23 LYS C C 13 176.358 0.200 . 1 . 212 . . 520 LYS C . 18004 1
223 . 1 1 24 24 VAL N N 15 110.076 0.009 . 1 . 213 . . 521 VAL N . 18004 1
224 . 1 1 24 24 VAL H H 1 7.016 0.012 . 1 . 214 . . 521 VAL H . 18004 1
225 . 1 1 24 24 VAL CA C 13 58.988 0.121 . 1 . 215 . . 521 VAL CA . 18004 1
226 . 1 1 24 24 VAL HA H 1 4.477 0.014 . 1 . 216 . . 521 VAL HA . 18004 1
227 . 1 1 24 24 VAL CB C 13 35.506 0.012 . 1 . 217 . . 521 VAL CB . 18004 1
228 . 1 1 24 24 VAL HB H 1 1.735 0.005 . 1 . 218 . . 521 VAL HB . 18004 1
229 . 1 1 24 24 VAL CG1 C 13 19.890 0.061 . 1 . 219 . . 521 VAL CG1 . 18004 1
230 . 1 1 24 24 VAL HG11 H 1 0.402 0.016 . 2 . 220 . . 521 VAL HG11 . 18004 1
231 . 1 1 24 24 VAL HG12 H 1 0.402 0.016 . 2 . 220 . . 521 VAL HG12 . 18004 1
232 . 1 1 24 24 VAL HG13 H 1 0.402 0.016 . 2 . 220 . . 521 VAL HG13 . 18004 1
233 . 1 1 24 24 VAL CG2 C 13 21.715 0.022 . 1 . 221 . . 521 VAL CG2 . 18004 1
234 . 1 1 24 24 VAL HG21 H 1 0.856 0.003 . 2 . 222 . . 521 VAL HG21 . 18004 1
235 . 1 1 24 24 VAL HG22 H 1 0.856 0.003 . 2 . 222 . . 521 VAL HG22 . 18004 1
236 . 1 1 24 24 VAL HG23 H 1 0.856 0.003 . 2 . 222 . . 521 VAL HG23 . 18004 1
237 . 1 1 24 24 VAL C C 13 172.869 0.200 . 1 . 223 . . 521 VAL C . 18004 1
238 . 1 1 25 25 ASN N N 15 119.404 0.046 . 1 . 224 . . 522 ASN N . 18004 1
239 . 1 1 25 25 ASN H H 1 8.032 0.025 . 1 . 225 . . 522 ASN H . 18004 1
240 . 1 1 25 25 ASN CA C 13 51.904 0.147 . 1 . 226 . . 522 ASN CA . 18004 1
241 . 1 1 25 25 ASN HA H 1 5.252 0.004 . 1 . 227 . . 522 ASN HA . 18004 1
242 . 1 1 25 25 ASN CB C 13 42.135 0.084 . 1 . 228 . . 522 ASN CB . 18004 1
243 . 1 1 25 25 ASN HB2 H 1 2.254 0.020 . 2 . 229 . . 522 ASN HB2 . 18004 1
244 . 1 1 25 25 ASN HB3 H 1 2.160 0.020 . 2 . 230 . . 522 ASN HB3 . 18004 1
245 . 1 1 25 25 ASN ND2 N 15 111.843 0.021 . 1 . 231 . . 522 ASN ND2 . 18004 1
246 . 1 1 25 25 ASN HD21 H 1 7.087 0.032 . 1 . 232 . . 522 ASN HD21 . 18004 1
247 . 1 1 25 25 ASN HD22 H 1 6.842 0.006 . 1 . 233 . . 522 ASN HD22 . 18004 1
248 . 1 1 25 25 ASN C C 13 172.337 0.200 . 1 . 234 . . 522 ASN C . 18004 1
249 . 1 1 26 26 TYR N N 15 114.109 0.068 . 1 . 235 . . 523 TYR N . 18004 1
250 . 1 1 26 26 TYR H H 1 8.430 0.020 . 1 . 236 . . 523 TYR H . 18004 1
251 . 1 1 26 26 TYR CA C 13 56.300 0.041 . 1 . 237 . . 523 TYR CA . 18004 1
252 . 1 1 26 26 TYR HA H 1 6.181 0.018 . 1 . 238 . . 523 TYR HA . 18004 1
253 . 1 1 26 26 TYR CB C 13 43.843 0.038 . 1 . 239 . . 523 TYR CB . 18004 1
254 . 1 1 26 26 TYR HB2 H 1 3.276 0.003 . 2 . 240 . . 523 TYR HB2 . 18004 1
255 . 1 1 26 26 TYR HB3 H 1 2.530 0.003 . 2 . 241 . . 523 TYR HB3 . 18004 1
256 . 1 1 26 26 TYR CD1 C 13 132.520 0.137 . 3 . 242 . . 523 TYR CD1 . 18004 1
257 . 1 1 26 26 TYR HD1 H 1 7.336 0.020 . 3 . 243 . . 523 TYR HD1 . 18004 1
258 . 1 1 26 26 TYR CE1 C 13 119.382 0.152 . 3 . 244 . . 523 TYR CE1 . 18004 1
259 . 1 1 26 26 TYR HE1 H 1 6.629 0.020 . 3 . 245 . . 523 TYR HE1 . 18004 1
260 . 1 1 26 26 TYR CE2 C 13 118.379 0.161 . 3 . 246 . . 523 TYR CE2 . 18004 1
261 . 1 1 26 26 TYR HE2 H 1 6.326 0.020 . 3 . 247 . . 523 TYR HE2 . 18004 1
262 . 1 1 26 26 TYR CD2 C 13 132.867 0.355 . 3 . 248 . . 523 TYR CD2 . 18004 1
263 . 1 1 26 26 TYR HD2 H 1 6.690 0.020 . 3 . 249 . . 523 TYR HD2 . 18004 1
264 . 1 1 26 26 TYR C C 13 176.796 0.200 . 1 . 250 . . 523 TYR C . 18004 1
265 . 1 1 27 27 CYS N N 15 119.397 0.036 . 1 . 251 . . 524 CYS N . 18004 1
266 . 1 1 27 27 CYS H H 1 9.694 0.019 . 1 . 252 . . 524 CYS H . 18004 1
267 . 1 1 27 27 CYS CA C 13 59.726 0.200 . 1 . 253 . . 524 CYS CA . 18004 1
268 . 1 1 27 27 CYS HA H 1 4.796 0.002 . 1 . 254 . . 524 CYS HA . 18004 1
269 . 1 1 27 27 CYS CB C 13 31.425 0.116 . 1 . 255 . . 524 CYS CB . 18004 1
270 . 1 1 27 27 CYS HB2 H 1 3.284 0.020 . 2 . 256 . . 524 CYS HB2 . 18004 1
271 . 1 1 27 27 CYS HB3 H 1 2.754 0.020 . 2 . 257 . . 524 CYS HB3 . 18004 1
272 . 1 1 27 27 CYS C C 13 175.122 0.200 . 1 . 258 . . 524 CYS C . 18004 1
273 . 1 1 28 28 SER N N 15 113.659 0.042 . 1 . 259 . . 525 SER N . 18004 1
274 . 1 1 28 28 SER H H 1 7.409 0.028 . 1 . 260 . . 525 SER H . 18004 1
275 . 1 1 28 28 SER HA H 1 4.851 0.014 . 1 . 261 . . 525 SER HA . 18004 1
276 . 1 1 28 28 SER CB C 13 64.733 0.095 . 1 . 262 . . 525 SER CB . 18004 1
277 . 1 1 28 28 SER HB2 H 1 4.398 0.002 . 2 . 263 . . 525 SER HB2 . 18004 1
278 . 1 1 28 28 SER HB3 H 1 4.254 0.020 . 2 . 264 . . 525 SER HB3 . 18004 1
279 . 1 1 28 28 SER C C 13 174.292 0.200 . 1 . 265 . . 525 SER C . 18004 1
280 . 1 1 29 29 THR N N 15 116.436 0.200 . 1 . 266 . . 526 THR N . 18004 1
281 . 1 1 29 29 THR H H 1 8.985 0.020 . 1 . 267 . . 526 THR H . 18004 1
282 . 1 1 29 29 THR CA C 13 65.398 0.200 . 1 . 268 . . 526 THR CA . 18004 1
283 . 1 1 29 29 THR HA H 1 4.056 0.002 . 1 . 269 . . 526 THR HA . 18004 1
284 . 1 1 29 29 THR CB C 13 68.350 0.163 . 1 . 270 . . 526 THR CB . 18004 1
285 . 1 1 29 29 THR HB H 1 4.135 0.020 . 1 . 271 . . 526 THR HB . 18004 1
286 . 1 1 29 29 THR CG2 C 13 22.221 0.200 . 1 . 272 . . 526 THR CG2 . 18004 1
287 . 1 1 29 29 THR HG21 H 1 1.285 0.015 . 1 . 273 . . 526 THR HG21 . 18004 1
288 . 1 1 29 29 THR HG22 H 1 1.285 0.015 . 1 . 273 . . 526 THR HG22 . 18004 1
289 . 1 1 29 29 THR HG23 H 1 1.285 0.015 . 1 . 273 . . 526 THR HG23 . 18004 1
290 . 1 1 29 29 THR C C 13 176.295 0.200 . 1 . 274 . . 526 THR C . 18004 1
291 . 1 1 30 30 PHE N N 15 122.691 0.016 . 1 . 275 . . 527 PHE N . 18004 1
292 . 1 1 30 30 PHE H H 1 8.482 0.018 . 1 . 276 . . 527 PHE H . 18004 1
293 . 1 1 30 30 PHE CA C 13 62.255 0.019 . 1 . 277 . . 527 PHE CA . 18004 1
294 . 1 1 30 30 PHE HA H 1 3.868 0.020 . 1 . 278 . . 527 PHE HA . 18004 1
295 . 1 1 30 30 PHE CB C 13 39.057 0.042 . 1 . 279 . . 527 PHE CB . 18004 1
296 . 1 1 30 30 PHE HB2 H 1 3.166 0.016 . 1 . 280 . . 527 PHE HB2 . 18004 1
297 . 1 1 30 30 PHE HB3 H 1 3.166 0.016 . 1 . 281 . . 527 PHE HB3 . 18004 1
298 . 1 1 30 30 PHE CD1 C 13 132.298 0.045 . 3 . 282 . . 527 PHE CD1 . 18004 1
299 . 1 1 30 30 PHE HD1 H 1 7.113 0.020 . 3 . 283 . . 527 PHE HD1 . 18004 1
300 . 1 1 30 30 PHE CE1 C 13 130.895 0.012 . 3 . 284 . . 527 PHE CE1 . 18004 1
301 . 1 1 30 30 PHE HE1 H 1 7.189 0.002 . 3 . 285 . . 527 PHE HE1 . 18004 1
302 . 1 1 30 30 PHE CE2 C 13 130.895 0.012 . 3 . 286 . . 527 PHE CE2 . 18004 1
303 . 1 1 30 30 PHE HE2 H 1 7.189 0.002 . 3 . 287 . . 527 PHE HE2 . 18004 1
304 . 1 1 30 30 PHE CD2 C 13 132.298 0.045 . 3 . 288 . . 527 PHE CD2 . 18004 1
305 . 1 1 30 30 PHE HD2 H 1 7.113 0.020 . 3 . 289 . . 527 PHE HD2 . 18004 1
306 . 1 1 30 30 PHE C C 13 178.767 0.200 . 1 . 290 . . 527 PHE C . 18004 1
307 . 1 1 31 31 CYS N N 15 119.211 0.068 . 1 . 291 . . 528 CYS N . 18004 1
308 . 1 1 31 31 CYS H H 1 7.956 0.011 . 1 . 292 . . 528 CYS H . 18004 1
309 . 1 1 31 31 CYS CA C 13 65.567 0.085 . 1 . 293 . . 528 CYS CA . 18004 1
310 . 1 1 31 31 CYS HA H 1 4.097 0.007 . 1 . 294 . . 528 CYS HA . 18004 1
311 . 1 1 31 31 CYS CB C 13 31.561 0.044 . 1 . 295 . . 528 CYS CB . 18004 1
312 . 1 1 31 31 CYS HB2 H 1 3.110 0.020 . 2 . 296 . . 528 CYS HB2 . 18004 1
313 . 1 1 31 31 CYS HB3 H 1 2.964 0.005 . 2 . 297 . . 528 CYS HB3 . 18004 1
314 . 1 1 31 31 CYS C C 13 176.201 0.200 . 1 . 298 . . 528 CYS C . 18004 1
315 . 1 1 32 32 GLN N N 15 119.332 0.016 . 1 . 299 . . 529 GLN N . 18004 1
316 . 1 1 32 32 GLN H H 1 7.443 0.029 . 1 . 300 . . 529 GLN H . 18004 1
317 . 1 1 32 32 GLN CA C 13 58.786 0.128 . 1 . 301 . . 529 GLN CA . 18004 1
318 . 1 1 32 32 GLN HA H 1 1.916 0.003 . 1 . 302 . . 529 GLN HA . 18004 1
319 . 1 1 32 32 GLN CB C 13 27.905 0.080 . 1 . 303 . . 529 GLN CB . 18004 1
320 . 1 1 32 32 GLN HB2 H 1 1.976 0.008 . 2 . 304 . . 529 GLN HB2 . 18004 1
321 . 1 1 32 32 GLN HB3 H 1 1.308 0.016 . 2 . 305 . . 529 GLN HB3 . 18004 1
322 . 1 1 32 32 GLN CG C 13 32.623 0.052 . 1 . 306 . . 529 GLN CG . 18004 1
323 . 1 1 32 32 GLN HG2 H 1 1.910 0.020 . 2 . 307 . . 529 GLN HG2 . 18004 1
324 . 1 1 32 32 GLN HG3 H 1 2.013 0.001 . 2 . 308 . . 529 GLN HG3 . 18004 1
325 . 1 1 32 32 GLN NE2 N 15 110.986 0.027 . 1 . 309 . . 529 GLN NE2 . 18004 1
326 . 1 1 32 32 GLN HE21 H 1 6.787 0.004 . 1 . 310 . . 529 GLN HE21 . 18004 1
327 . 1 1 32 32 GLN HE22 H 1 7.677 0.001 . 1 . 311 . . 529 GLN HE22 . 18004 1
328 . 1 1 32 32 GLN C C 13 178.548 0.200 . 1 . 312 . . 529 GLN C . 18004 1
329 . 1 1 33 33 ARG N N 15 118.348 0.014 . 1 . 313 . . 530 ARG N . 18004 1
330 . 1 1 33 33 ARG H H 1 8.293 0.015 . 1 . 314 . . 530 ARG H . 18004 1
331 . 1 1 33 33 ARG CA C 13 58.788 0.039 . 1 . 315 . . 530 ARG CA . 18004 1
332 . 1 1 33 33 ARG HA H 1 3.900 0.004 . 1 . 316 . . 530 ARG HA . 18004 1
333 . 1 1 33 33 ARG CB C 13 29.699 0.024 . 1 . 317 . . 530 ARG CB . 18004 1
334 . 1 1 33 33 ARG HB2 H 1 1.693 0.020 . 1 . 318 . . 530 ARG HB2 . 18004 1
335 . 1 1 33 33 ARG HB3 H 1 1.693 0.020 . 1 . 319 . . 530 ARG HB3 . 18004 1
336 . 1 1 33 33 ARG CG C 13 27.264 0.100 . 1 . 320 . . 530 ARG CG . 18004 1
337 . 1 1 33 33 ARG HG2 H 1 1.672 0.020 . 2 . 321 . . 530 ARG HG2 . 18004 1
338 . 1 1 33 33 ARG HG3 H 1 1.475 0.020 . 2 . 322 . . 530 ARG HG3 . 18004 1
339 . 1 1 33 33 ARG CD C 13 43.213 0.071 . 1 . 323 . . 530 ARG CD . 18004 1
340 . 1 1 33 33 ARG HD2 H 1 3.030 0.002 . 1 . 324 . . 530 ARG HD2 . 18004 1
341 . 1 1 33 33 ARG HD3 H 1 3.030 0.002 . 1 . 325 . . 530 ARG HD3 . 18004 1
342 . 1 1 33 33 ARG C C 13 179.284 0.200 . 1 . 326 . . 530 ARG C . 18004 1
343 . 1 1 34 34 LYS N N 15 122.201 0.024 . 1 . 327 . . 531 LYS N . 18004 1
344 . 1 1 34 34 LYS H H 1 8.274 0.020 . 1 . 328 . . 531 LYS H . 18004 1
345 . 1 1 34 34 LYS CA C 13 58.478 0.130 . 1 . 329 . . 531 LYS CA . 18004 1
346 . 1 1 34 34 LYS HA H 1 4.014 0.018 . 1 . 330 . . 531 LYS HA . 18004 1
347 . 1 1 34 34 LYS CB C 13 32.188 0.015 . 1 . 331 . . 531 LYS CB . 18004 1
348 . 1 1 34 34 LYS HB2 H 1 1.925 0.020 . 2 . 332 . . 531 LYS HB2 . 18004 1
349 . 1 1 34 34 LYS HB3 H 1 1.739 0.020 . 2 . 333 . . 531 LYS HB3 . 18004 1
350 . 1 1 34 34 LYS CG C 13 24.399 0.094 . 1 . 334 . . 531 LYS CG . 18004 1
351 . 1 1 34 34 LYS HG2 H 1 1.665 0.006 . 2 . 335 . . 531 LYS HG2 . 18004 1
352 . 1 1 34 34 LYS HG3 H 1 1.824 0.021 . 2 . 336 . . 531 LYS HG3 . 18004 1
353 . 1 1 34 34 LYS CD C 13 28.876 0.200 . 1 . 337 . . 531 LYS CD . 18004 1
354 . 1 1 34 34 LYS HD2 H 1 1.942 0.020 . 1 . 338 . . 531 LYS HD2 . 18004 1
355 . 1 1 34 34 LYS HD3 H 1 1.942 0.020 . 1 . 339 . . 531 LYS HD3 . 18004 1
356 . 1 1 34 34 LYS CE C 13 43.003 0.062 . 1 . 340 . . 531 LYS CE . 18004 1
357 . 1 1 34 34 LYS HE2 H 1 3.248 0.006 . 2 . 341 . . 531 LYS HE2 . 18004 1
358 . 1 1 34 34 LYS HE3 H 1 3.376 0.011 . 2 . 342 . . 531 LYS HE3 . 18004 1
359 . 1 1 34 34 LYS C C 13 179.143 0.200 . 1 . 343 . . 531 LYS C . 18004 1
360 . 1 1 35 35 ASP N N 15 115.218 0.026 . 1 . 344 . . 532 ASP N . 18004 1
361 . 1 1 35 35 ASP H H 1 7.958 0.023 . 1 . 345 . . 532 ASP H . 18004 1
362 . 1 1 35 35 ASP CA C 13 55.127 0.225 . 1 . 346 . . 532 ASP CA . 18004 1
363 . 1 1 35 35 ASP HA H 1 4.931 0.020 . 1 . 347 . . 532 ASP HA . 18004 1
364 . 1 1 35 35 ASP CB C 13 43.692 0.083 . 1 . 348 . . 532 ASP CB . 18004 1
365 . 1 1 35 35 ASP HB2 H 1 2.831 0.020 . 2 . 349 . . 532 ASP HB2 . 18004 1
366 . 1 1 35 35 ASP HB3 H 1 2.627 0.020 . 2 . 350 . . 532 ASP HB3 . 18004 1
367 . 1 1 35 35 ASP C C 13 176.733 0.200 . 1 . 351 . . 532 ASP C . 18004 1
368 . 1 1 36 36 TRP N N 15 120.648 0.026 . 1 . 352 . . 533 TRP N . 18004 1
369 . 1 1 36 36 TRP H H 1 7.687 0.010 . 1 . 353 . . 533 TRP H . 18004 1
370 . 1 1 36 36 TRP CA C 13 60.231 0.200 . 1 . 354 . . 533 TRP CA . 18004 1
371 . 1 1 36 36 TRP HA H 1 4.763 0.020 . 1 . 355 . . 533 TRP HA . 18004 1
372 . 1 1 36 36 TRP CB C 13 29.988 0.204 . 1 . 356 . . 533 TRP CB . 18004 1
373 . 1 1 36 36 TRP HB2 H 1 3.551 0.020 . 2 . 357 . . 533 TRP HB2 . 18004 1
374 . 1 1 36 36 TRP HB3 H 1 3.275 0.020 . 2 . 358 . . 533 TRP HB3 . 18004 1
375 . 1 1 36 36 TRP CD1 C 13 127.130 0.068 . 1 . 359 . . 533 TRP CD1 . 18004 1
376 . 1 1 36 36 TRP CE3 C 13 121.512 0.025 . 1 . 360 . . 533 TRP CE3 . 18004 1
377 . 1 1 36 36 TRP NE1 N 15 128.524 0.016 . 1 . 361 . . 533 TRP NE1 . 18004 1
378 . 1 1 36 36 TRP HD1 H 1 7.153 0.017 . 1 . 362 . . 533 TRP HD1 . 18004 1
379 . 1 1 36 36 TRP HE3 H 1 8.098 0.020 . 1 . 363 . . 533 TRP HE3 . 18004 1
380 . 1 1 36 36 TRP CZ3 C 13 121.869 0.200 . 1 . 364 . . 533 TRP CZ3 . 18004 1
381 . 1 1 36 36 TRP CZ2 C 13 115.033 0.046 . 1 . 365 . . 533 TRP CZ2 . 18004 1
382 . 1 1 36 36 TRP HE1 H 1 9.997 0.024 . 1 . 366 . . 533 TRP HE1 . 18004 1
383 . 1 1 36 36 TRP HZ3 H 1 7.334 0.020 . 1 . 367 . . 533 TRP HZ3 . 18004 1
384 . 1 1 36 36 TRP CH2 C 13 124.664 0.182 . 1 . 368 . . 533 TRP CH2 . 18004 1
385 . 1 1 36 36 TRP HZ2 H 1 7.455 0.003 . 1 . 369 . . 533 TRP HZ2 . 18004 1
386 . 1 1 36 36 TRP HH2 H 1 7.272 0.020 . 1 . 370 . . 533 TRP HH2 . 18004 1
387 . 1 1 36 36 TRP C C 13 176.342 0.200 . 1 . 371 . . 533 TRP C . 18004 1
388 . 1 1 37 37 LYS N N 15 116.586 0.027 . 1 . 372 . . 534 LYS N . 18004 1
389 . 1 1 37 37 LYS H H 1 7.751 0.025 . 1 . 373 . . 534 LYS H . 18004 1
390 . 1 1 37 37 LYS CA C 13 59.829 0.020 . 1 . 374 . . 534 LYS CA . 18004 1
391 . 1 1 37 37 LYS HA H 1 3.797 0.003 . 1 . 375 . . 534 LYS HA . 18004 1
392 . 1 1 37 37 LYS CB C 13 31.605 0.063 . 1 . 376 . . 534 LYS CB . 18004 1
393 . 1 1 37 37 LYS HB2 H 1 1.972 0.020 . 2 . 377 . . 534 LYS HB2 . 18004 1
394 . 1 1 37 37 LYS HB3 H 1 1.930 0.020 . 2 . 378 . . 534 LYS HB3 . 18004 1
395 . 1 1 37 37 LYS CG C 13 24.253 0.177 . 1 . 379 . . 534 LYS CG . 18004 1
396 . 1 1 37 37 LYS HG2 H 1 1.526 0.004 . 1 . 380 . . 534 LYS HG2 . 18004 1
397 . 1 1 37 37 LYS HG3 H 1 1.526 0.004 . 1 . 381 . . 534 LYS HG3 . 18004 1
398 . 1 1 37 37 LYS CD C 13 29.335 0.053 . 1 . 382 . . 534 LYS CD . 18004 1
399 . 1 1 37 37 LYS HD2 H 1 1.775 0.020 . 1 . 383 . . 534 LYS HD2 . 18004 1
400 . 1 1 37 37 LYS HD3 H 1 1.775 0.020 . 1 . 384 . . 534 LYS HD3 . 18004 1
401 . 1 1 37 37 LYS CE C 13 42.329 0.200 . 1 . 385 . . 534 LYS CE . 18004 1
402 . 1 1 37 37 LYS HE2 H 1 3.125 0.012 . 1 . 386 . . 534 LYS HE2 . 18004 1
403 . 1 1 37 37 LYS HE3 H 1 3.125 0.012 . 1 . 387 . . 534 LYS HE3 . 18004 1
404 . 1 1 37 37 LYS C C 13 177.453 0.200 . 1 . 388 . . 534 LYS C . 18004 1
405 . 1 1 38 38 ASP N N 15 115.993 0.020 . 1 . 389 . . 535 ASP N . 18004 1
406 . 1 1 38 38 ASP H H 1 7.593 0.005 . 1 . 390 . . 535 ASP H . 18004 1
407 . 1 1 38 38 ASP CA C 13 55.901 0.200 . 1 . 391 . . 535 ASP CA . 18004 1
408 . 1 1 38 38 ASP HA H 1 4.888 0.004 . 1 . 392 . . 535 ASP HA . 18004 1
409 . 1 1 38 38 ASP CB C 13 42.545 0.117 . 1 . 393 . . 535 ASP CB . 18004 1
410 . 1 1 38 38 ASP HB2 H 1 2.810 0.020 . 2 . 394 . . 535 ASP HB2 . 18004 1
411 . 1 1 38 38 ASP HB3 H 1 2.753 0.001 . 2 . 395 . . 535 ASP HB3 . 18004 1
412 . 1 1 38 38 ASP C C 13 178.361 0.200 . 1 . 396 . . 535 ASP C . 18004 1
413 . 1 1 39 39 HIS N N 15 121.474 0.021 . 1 . 397 . . 536 HIS N . 18004 1
414 . 1 1 39 39 HIS H H 1 9.321 0.018 . 1 . 398 . . 536 HIS H . 18004 1
415 . 1 1 39 39 HIS CA C 13 58.956 0.099 . 1 . 399 . . 536 HIS CA . 18004 1
416 . 1 1 39 39 HIS HA H 1 4.204 0.028 . 1 . 400 . . 536 HIS HA . 18004 1
417 . 1 1 39 39 HIS CB C 13 29.357 0.043 . 1 . 401 . . 536 HIS CB . 18004 1
418 . 1 1 39 39 HIS HB2 H 1 3.498 0.020 . 2 . 402 . . 536 HIS HB2 . 18004 1
419 . 1 1 39 39 HIS HB3 H 1 3.087 0.016 . 2 . 403 . . 536 HIS HB3 . 18004 1
420 . 1 1 39 39 HIS CD2 C 13 120.466 0.152 . 1 . 404 . . 536 HIS CD2 . 18004 1
421 . 1 1 39 39 HIS CE1 C 13 139.369 0.075 . 1 . 405 . . 536 HIS CE1 . 18004 1
422 . 1 1 39 39 HIS HD2 H 1 7.171 0.020 . 1 . 406 . . 536 HIS HD2 . 18004 1
423 . 1 1 39 39 HIS HE1 H 1 7.881 0.004 . 1 . 407 . . 536 HIS HE1 . 18004 1
424 . 1 1 39 39 HIS C C 13 176.655 0.200 . 1 . 408 . . 536 HIS C . 18004 1
425 . 1 1 40 40 GLN N N 15 114.780 0.028 . 1 . 409 . . 537 GLN N . 18004 1
426 . 1 1 40 40 GLN H H 1 8.133 0.023 . 1 . 410 . . 537 GLN H . 18004 1
427 . 1 1 40 40 GLN CA C 13 57.870 0.010 . 1 . 411 . . 537 GLN CA . 18004 1
428 . 1 1 40 40 GLN HA H 1 2.883 0.020 . 1 . 412 . . 537 GLN HA . 18004 1
429 . 1 1 40 40 GLN CB C 13 27.221 0.057 . 1 . 413 . . 537 GLN CB . 18004 1
430 . 1 1 40 40 GLN HB2 H 1 1.015 0.004 . 2 . 414 . . 537 GLN HB2 . 18004 1
431 . 1 1 40 40 GLN HB3 H 1 0.032 0.002 . 2 . 415 . . 537 GLN HB3 . 18004 1
432 . 1 1 40 40 GLN CG C 13 31.898 0.035 . 1 . 416 . . 537 GLN CG . 18004 1
433 . 1 1 40 40 GLN HG2 H 1 1.508 0.012 . 2 . 417 . . 537 GLN HG2 . 18004 1
434 . 1 1 40 40 GLN HG3 H 1 0.773 0.020 . 2 . 418 . . 537 GLN HG3 . 18004 1
435 . 1 1 40 40 GLN NE2 N 15 111.669 0.106 . 1 . 419 . . 537 GLN NE2 . 18004 1
436 . 1 1 40 40 GLN HE21 H 1 6.707 0.004 . 1 . 420 . . 537 GLN HE21 . 18004 1
437 . 1 1 40 40 GLN HE22 H 1 6.852 0.007 . 1 . 421 . . 537 GLN HE22 . 18004 1
438 . 1 1 40 40 GLN C C 13 176.076 0.200 . 1 . 422 . . 537 GLN C . 18004 1
439 . 1 1 41 41 HIS N N 15 115.544 0.073 . 1 . 423 . . 538 HIS N . 18004 1
440 . 1 1 41 41 HIS H H 1 6.833 0.020 . 1 . 424 . . 538 HIS H . 18004 1
441 . 1 1 41 41 HIS CA C 13 57.622 0.090 . 1 . 425 . . 538 HIS CA . 18004 1
442 . 1 1 41 41 HIS HA H 1 4.367 0.004 . 1 . 426 . . 538 HIS HA . 18004 1
443 . 1 1 41 41 HIS CB C 13 30.218 0.174 . 1 . 427 . . 538 HIS CB . 18004 1
444 . 1 1 41 41 HIS HB2 H 1 3.222 0.020 . 2 . 428 . . 538 HIS HB2 . 18004 1
445 . 1 1 41 41 HIS HB3 H 1 2.967 0.020 . 2 . 429 . . 538 HIS HB3 . 18004 1
446 . 1 1 41 41 HIS CD2 C 13 120.370 0.081 . 1 . 430 . . 538 HIS CD2 . 18004 1
447 . 1 1 41 41 HIS CE1 C 13 138.652 0.200 . 1 . 431 . . 538 HIS CE1 . 18004 1
448 . 1 1 41 41 HIS HD2 H 1 7.285 0.003 . 1 . 432 . . 538 HIS HD2 . 18004 1
449 . 1 1 41 41 HIS HE1 H 1 7.956 0.020 . 1 . 433 . . 538 HIS HE1 . 18004 1
450 . 1 1 41 41 HIS C C 13 175.576 0.200 . 1 . 434 . . 538 HIS C . 18004 1
451 . 1 1 42 42 ILE N N 15 112.631 0.012 . 1 . 435 . . 539 ILE N . 18004 1
452 . 1 1 42 42 ILE H H 1 7.349 0.019 . 1 . 436 . . 539 ILE H . 18004 1
453 . 1 1 42 42 ILE CA C 13 60.301 0.142 . 1 . 437 . . 539 ILE CA . 18004 1
454 . 1 1 42 42 ILE HA H 1 4.421 0.023 . 1 . 438 . . 539 ILE HA . 18004 1
455 . 1 1 42 42 ILE CB C 13 39.914 0.017 . 1 . 439 . . 539 ILE CB . 18004 1
456 . 1 1 42 42 ILE HB H 1 1.956 0.012 . 1 . 440 . . 539 ILE HB . 18004 1
457 . 1 1 42 42 ILE CG2 C 13 17.735 0.042 . 1 . 441 . . 539 ILE CG2 . 18004 1
458 . 1 1 42 42 ILE HG21 H 1 0.850 0.020 . 1 . 442 . . 539 ILE HG21 . 18004 1
459 . 1 1 42 42 ILE HG22 H 1 0.850 0.020 . 1 . 442 . . 539 ILE HG22 . 18004 1
460 . 1 1 42 42 ILE HG23 H 1 0.850 0.020 . 1 . 442 . . 539 ILE HG23 . 18004 1
461 . 1 1 42 42 ILE CG1 C 13 27.008 0.050 . 1 . 443 . . 539 ILE CG1 . 18004 1
462 . 1 1 42 42 ILE HG12 H 1 1.163 0.020 . 2 . 444 . . 539 ILE HG12 . 18004 1
463 . 1 1 42 42 ILE HG13 H 1 1.055 0.002 . 2 . 445 . . 539 ILE HG13 . 18004 1
464 . 1 1 42 42 ILE CD1 C 13 13.980 0.023 . 1 . 446 . . 539 ILE CD1 . 18004 1
465 . 1 1 42 42 ILE HD11 H 1 0.880 0.075 . 1 . 447 . . 539 ILE HD11 . 18004 1
466 . 1 1 42 42 ILE HD12 H 1 0.880 0.075 . 1 . 447 . . 539 ILE HD12 . 18004 1
467 . 1 1 42 42 ILE HD13 H 1 0.880 0.075 . 1 . 447 . . 539 ILE HD13 . 18004 1
468 . 1 1 42 42 ILE C C 13 175.372 0.200 . 1 . 448 . . 539 ILE C . 18004 1
469 . 1 1 43 43 CYS N N 15 125.947 0.030 . 1 . 449 . . 540 CYS N . 18004 1
470 . 1 1 43 43 CYS H H 1 7.148 0.003 . 1 . 450 . . 540 CYS H . 18004 1
471 . 1 1 43 43 CYS CA C 13 61.874 0.026 . 1 . 451 . . 540 CYS CA . 18004 1
472 . 1 1 43 43 CYS HA H 1 3.798 0.009 . 1 . 452 . . 540 CYS HA . 18004 1
473 . 1 1 43 43 CYS CB C 13 29.515 0.039 . 1 . 453 . . 540 CYS CB . 18004 1
474 . 1 1 43 43 CYS HB2 H 1 2.580 0.025 . 2 . 454 . . 540 CYS HB2 . 18004 1
475 . 1 1 43 43 CYS HB3 H 1 2.074 0.018 . 2 . 455 . . 540 CYS HB3 . 18004 1
476 . 1 1 43 43 CYS C C 13 176.233 0.200 . 1 . 456 . . 540 CYS C . 18004 1
477 . 1 1 44 44 GLY N N 15 111.807 0.016 . 1 . 457 . . 541 GLY N . 18004 1
478 . 1 1 44 44 GLY H H 1 8.373 0.001 . 1 . 458 . . 541 GLY H . 18004 1
479 . 1 1 44 44 GLY CA C 13 45.632 0.237 . 1 . 459 . . 541 GLY CA . 18004 1
480 . 1 1 44 44 GLY HA2 H 1 4.101 0.007 . 2 . 460 . . 541 GLY HA2 . 18004 1
481 . 1 1 44 44 GLY HA3 H 1 4.008 0.007 . 2 . 461 . . 541 GLY HA3 . 18004 1
482 . 1 1 44 44 GLY C C 13 174.684 0.200 . 1 . 462 . . 541 GLY C . 18004 1
483 . 1 1 45 45 GLN N N 15 119.284 0.028 . 1 . 463 . . 542 GLN N . 18004 1
484 . 1 1 45 45 GLN H H 1 8.083 0.012 . 1 . 464 . . 542 GLN H . 18004 1
485 . 1 1 45 45 GLN CA C 13 55.739 0.001 . 1 . 465 . . 542 GLN CA . 18004 1
486 . 1 1 45 45 GLN HA H 1 4.441 0.019 . 1 . 466 . . 542 GLN HA . 18004 1
487 . 1 1 45 45 GLN CB C 13 29.521 0.034 . 1 . 467 . . 542 GLN CB . 18004 1
488 . 1 1 45 45 GLN HB2 H 1 2.039 0.020 . 2 . 468 . . 542 GLN HB2 . 18004 1
489 . 1 1 45 45 GLN HB3 H 1 2.228 0.003 . 2 . 469 . . 542 GLN HB3 . 18004 1
490 . 1 1 45 45 GLN CG C 13 33.781 0.099 . 1 . 470 . . 542 GLN CG . 18004 1
491 . 1 1 45 45 GLN HG2 H 1 2.375 0.020 . 1 . 471 . . 542 GLN HG2 . 18004 1
492 . 1 1 45 45 GLN HG3 H 1 2.375 0.020 . 1 . 472 . . 542 GLN HG3 . 18004 1
493 . 1 1 45 45 GLN NE2 N 15 112.662 0.111 . 1 . 473 . . 542 GLN NE2 . 18004 1
494 . 1 1 45 45 GLN HE21 H 1 6.850 0.008 . 1 . 474 . . 542 GLN HE21 . 18004 1
495 . 1 1 45 45 GLN HE22 H 1 7.550 0.020 . 1 . 475 . . 542 GLN HE22 . 18004 1
496 . 1 1 45 45 GLN C C 13 175.951 0.200 . 1 . 476 . . 542 GLN C . 18004 1
497 . 1 1 46 46 SER N N 15 117.440 0.123 . 1 . 477 . . 543 SER N . 18004 1
498 . 1 1 46 46 SER H H 1 8.422 0.020 . 1 . 478 . . 543 SER H . 18004 1
499 . 1 1 46 46 SER CA C 13 58.430 0.059 . 1 . 479 . . 543 SER CA . 18004 1
500 . 1 1 46 46 SER HA H 1 4.517 0.002 . 1 . 480 . . 543 SER HA . 18004 1
501 . 1 1 46 46 SER CB C 13 63.961 0.200 . 1 . 481 . . 543 SER CB . 18004 1
502 . 1 1 46 46 SER HB2 H 1 3.936 0.020 . 1 . 482 . . 543 SER HB2 . 18004 1
503 . 1 1 46 46 SER HB3 H 1 3.936 0.020 . 1 . 483 . . 543 SER HB3 . 18004 1
504 . 1 1 46 46 SER C C 13 173.244 0.200 . 1 . 484 . . 543 SER C . 18004 1
505 . 1 1 47 47 ALA N N 15 131.567 0.010 . 1 . 485 . . 544 ALA N . 18004 1
506 . 1 1 47 47 ALA H H 1 8.078 0.020 . 1 . 486 . . 544 ALA H . 18004 1
507 . 1 1 47 47 ALA CA C 13 53.905 0.040 . 1 . 487 . . 544 ALA CA . 18004 1
508 . 1 1 47 47 ALA HA H 1 4.170 0.003 . 1 . 488 . . 544 ALA HA . 18004 1
509 . 1 1 47 47 ALA HB1 H 1 1.426 0.020 . 1 . 489 . . 544 ALA HB1 . 18004 1
510 . 1 1 47 47 ALA HB2 H 1 1.426 0.020 . 1 . 489 . . 544 ALA HB2 . 18004 1
511 . 1 1 47 47 ALA HB3 H 1 1.426 0.020 . 1 . 489 . . 544 ALA HB3 . 18004 1
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