data_25522
save_entry_information
_Entry.Sf_category entry_information
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Entry_ID 25522
_Entry.PDB_ID 2N0E
save_
save_delta_chem_shifts
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts
_Entity_delta_chem_shifts.Model_type single
_Entity_delta_chem_shifts.Entry_ID 25522
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Entity_delta_chem_shifts_ID
_Delta_CS.Conformer_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Corrected_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entry_ID
1 1 1 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.833 -0.024 25522
2 1 1 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.333 0.430 25522
3 1 1 . 1 1 3 3 HIS N N 3 119.993 119.993 117.652 2.341 25522
4 1 1 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.516 0.039 25522
5 1 1 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.419 1.393 25522
6 1 1 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.998 -0.764 25522
7 1 1 . 1 1 3 3 HIS H H 3 8.536 8.536 8.550 -0.014 25522
8 1 1 . 1 1 4 4 TRP N N 4 121.459 121.459 116.766 4.693 25522
9 1 1 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.678 -0.111 25522
10 1 1 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.537 1.813 25522
11 1 1 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.356 0.729 25522
12 1 1 . 1 1 4 4 TRP H H 4 8.051 8.051 7.961 0.090 25522
13 1 1 . 1 1 5 5 ALA N N 5 124.148 124.148 122.866 1.282 25522
14 1 1 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.763 0.454 25522
15 1 1 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.716 -0.156 25522
16 1 1 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.511 1.925 25522
17 1 1 . 1 1 5 5 ALA H H 5 8.203 8.203 7.530 0.673 25522
18 1 1 . 1 1 6 6 VAL N N 6 117.521 117.521 114.939 2.582 25522
19 1 1 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.672 0.223 25522
20 1 1 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.785 0.378 25522
21 1 1 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522
22 1 1 . 1 1 6 6 VAL H H 6 7.745 7.745 7.605 0.140 25522
23 1 1 . 1 1 7 7 GLY N N 7 108.804 108.804 105.971 2.833 25522
24 1 1 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.774 0.953 25522
25 1 1 . 1 1 7 7 GLY H H 7 8.205 8.205 8.213 -0.008 25522
26 1 1 . 1 1 8 8 HIS N N 8 117.250 117.250 119.406 -2.156 25522
27 1 1 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.630 -0.058 25522
28 1 1 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.924 -0.112 25522
29 1 1 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.988 -1.173 25522
30 1 1 . 1 1 8 8 HIS H H 8 8.010 8.010 8.467 -0.457 25522
31 1 1 . 1 1 9 9 LEU N N 9 121.323 121.323 118.703 2.620 25522
32 1 1 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.490 -0.173 25522
33 1 1 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.157 1.742 25522
34 1 1 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.044 -0.805 25522
35 1 1 . 1 1 9 9 LEU H H 9 8.099 8.099 8.065 0.034 25522
36 1 2 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.877 -0.068 25522
37 1 2 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.341 0.422 25522
38 1 2 . 1 1 3 3 HIS N N 3 119.993 119.993 117.401 2.592 25522
39 1 2 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.533 0.022 25522
40 1 2 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.205 1.607 25522
41 1 2 . 1 1 3 3 HIS CB C 3 30.234 30.234 31.149 -0.915 25522
42 1 2 . 1 1 3 3 HIS H H 3 8.536 8.536 8.439 0.097 25522
43 1 2 . 1 1 4 4 TRP N N 4 121.459 121.459 116.313 5.146 25522
44 1 2 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.819 -0.252 25522
45 1 2 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.352 1.998 25522
46 1 2 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.798 0.287 25522
47 1 2 . 1 1 4 4 TRP H H 4 8.051 8.051 8.065 -0.014 25522
48 1 2 . 1 1 5 5 ALA N N 5 124.148 124.148 122.855 1.293 25522
49 1 2 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.774 0.443 25522
50 1 2 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.702 -0.141 25522
51 1 2 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.520 1.917 25522
52 1 2 . 1 1 5 5 ALA H H 5 8.203 8.203 7.520 0.683 25522
53 1 2 . 1 1 6 6 VAL N N 6 117.521 117.521 114.901 2.620 25522
54 1 2 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.671 0.224 25522
55 1 2 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.771 0.392 25522
56 1 2 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.128 1.898 25522
57 1 2 . 1 1 6 6 VAL H H 6 7.745 7.745 7.601 0.144 25522
58 1 2 . 1 1 7 7 GLY N N 7 108.804 108.804 105.989 2.815 25522
59 1 2 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522
60 1 2 . 1 1 7 7 GLY H H 7 8.205 8.205 8.206 -0.001 25522
61 1 2 . 1 1 8 8 HIS N N 8 117.250 117.250 119.407 -2.157 25522
62 1 2 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.622 -0.050 25522
63 1 2 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.875 -0.063 25522
64 1 2 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.968 -1.153 25522
65 1 2 . 1 1 8 8 HIS H H 8 8.010 8.010 8.466 -0.456 25522
66 1 2 . 1 1 9 9 LEU N N 9 121.323 121.323 118.557 2.766 25522
67 1 2 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.484 -0.167 25522
68 1 2 . 1 1 9 9 LEU CA C 9 56.899 56.899 54.972 1.927 25522
69 1 2 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.988 -0.749 25522
70 1 2 . 1 1 9 9 LEU H H 9 8.099 8.099 8.050 0.049 25522
71 1 3 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.324 -0.515 25522
72 1 3 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.438 -0.675 25522
73 1 3 . 1 1 3 3 HIS N N 3 119.993 119.993 118.859 1.134 25522
74 1 3 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.592 -0.037 25522
75 1 3 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.834 1.978 25522
76 1 3 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.727 -0.494 25522
77 1 3 . 1 1 3 3 HIS H H 3 8.536 8.536 8.548 -0.012 25522
78 1 3 . 1 1 4 4 TRP N N 4 121.459 121.459 116.762 4.697 25522
79 1 3 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.674 -0.107 25522
80 1 3 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.484 1.866 25522
81 1 3 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.377 0.708 25522
82 1 3 . 1 1 4 4 TRP H H 4 8.051 8.051 7.930 0.121 25522
83 1 3 . 1 1 5 5 ALA N N 5 124.148 124.148 122.887 1.261 25522
84 1 3 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.766 0.451 25522
85 1 3 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.713 -0.153 25522
86 1 3 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.527 1.909 25522
87 1 3 . 1 1 5 5 ALA H H 5 8.203 8.203 7.536 0.667 25522
88 1 3 . 1 1 6 6 VAL N N 6 117.521 117.521 114.864 2.657 25522
89 1 3 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.673 0.222 25522
90 1 3 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.771 0.392 25522
91 1 3 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.131 1.895 25522
92 1 3 . 1 1 6 6 VAL H H 6 7.745 7.745 7.600 0.145 25522
93 1 3 . 1 1 7 7 GLY N N 7 108.804 108.804 105.992 2.812 25522
94 1 3 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.778 0.950 25522
95 1 3 . 1 1 7 7 GLY H H 7 8.205 8.205 8.216 -0.011 25522
96 1 3 . 1 1 8 8 HIS N N 8 117.250 117.250 119.415 -2.165 25522
97 1 3 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.623 -0.051 25522
98 1 3 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.935 -0.123 25522
99 1 3 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.985 -1.170 25522
100 1 3 . 1 1 8 8 HIS H H 8 8.010 8.010 8.474 -0.464 25522
101 1 3 . 1 1 9 9 LEU N N 9 121.323 121.323 118.567 2.756 25522
102 1 3 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.479 -0.162 25522
103 1 3 . 1 1 9 9 LEU CA C 9 56.899 56.899 54.946 1.953 25522
104 1 3 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.893 -0.654 25522
105 1 3 . 1 1 9 9 LEU H H 9 8.099 8.099 8.057 0.042 25522
106 1 4 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.221 -0.412 25522
107 1 4 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.997 -1.234 25522
108 1 4 . 1 1 3 3 HIS N N 3 119.993 119.993 119.384 0.609 25522
109 1 4 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.602 -0.047 25522
110 1 4 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.797 2.015 25522
111 1 4 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.679 -0.445 25522
112 1 4 . 1 1 3 3 HIS H H 3 8.536 8.536 8.538 -0.002 25522
113 1 4 . 1 1 4 4 TRP N N 4 121.459 121.459 116.914 4.545 25522
114 1 4 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.665 -0.098 25522
115 1 4 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.461 1.889 25522
116 1 4 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.340 0.745 25522
117 1 4 . 1 1 4 4 TRP H H 4 8.051 8.051 7.952 0.099 25522
118 1 4 . 1 1 5 5 ALA N N 5 124.148 124.148 122.825 1.323 25522
119 1 4 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.782 0.435 25522
120 1 4 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.777 -0.217 25522
121 1 4 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.464 1.972 25522
122 1 4 . 1 1 5 5 ALA H H 5 8.203 8.203 7.540 0.663 25522
123 1 4 . 1 1 6 6 VAL N N 6 117.521 117.521 114.352 3.169 25522
124 1 4 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.700 0.195 25522
125 1 4 . 1 1 6 6 VAL CA C 6 65.163 65.163 65.037 0.126 25522
126 1 4 . 1 1 6 6 VAL CB C 6 33.026 33.026 30.571 2.455 25522
127 1 4 . 1 1 6 6 VAL H H 6 7.745 7.745 7.676 0.069 25522
128 1 4 . 1 1 7 7 GLY N N 7 108.804 108.804 106.541 2.263 25522
129 1 4 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.524 1.203 25522
130 1 4 . 1 1 7 7 GLY H H 7 8.205 8.205 8.312 -0.107 25522
131 1 4 . 1 1 8 8 HIS N N 8 117.250 117.250 119.411 -2.161 25522
132 1 4 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.626 -0.054 25522
133 1 4 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.925 -0.113 25522
134 1 4 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.980 -1.165 25522
135 1 4 . 1 1 8 8 HIS H H 8 8.010 8.010 8.466 -0.456 25522
136 1 4 . 1 1 9 9 LEU N N 9 121.323 121.323 118.495 2.828 25522
137 1 4 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.503 -0.186 25522
138 1 4 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.068 1.831 25522
139 1 4 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.117 -0.878 25522
140 1 4 . 1 1 9 9 LEU H H 9 8.099 8.099 8.042 0.057 25522
141 1 5 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.268 -0.459 25522
142 1 5 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.254 -0.491 25522
143 1 5 . 1 1 3 3 HIS N N 3 119.993 119.993 119.496 0.497 25522
144 1 5 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.667 -0.112 25522
145 1 5 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.770 2.042 25522
146 1 5 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.593 -0.359 25522
147 1 5 . 1 1 3 3 HIS H H 3 8.536 8.536 8.563 -0.027 25522
148 1 5 . 1 1 4 4 TRP N N 4 121.459 121.459 116.889 4.570 25522
149 1 5 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.665 -0.098 25522
150 1 5 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.450 1.899 25522
151 1 5 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.343 0.742 25522
152 1 5 . 1 1 4 4 TRP H H 4 8.051 8.051 7.927 0.124 25522
153 1 5 . 1 1 5 5 ALA N N 5 124.148 124.148 122.854 1.294 25522
154 1 5 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.764 0.453 25522
155 1 5 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.715 -0.155 25522
156 1 5 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.521 1.915 25522
157 1 5 . 1 1 5 5 ALA H H 5 8.203 8.203 7.523 0.680 25522
158 1 5 . 1 1 6 6 VAL N N 6 117.521 117.521 114.991 2.530 25522
159 1 5 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.675 0.220 25522
160 1 5 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.800 0.363 25522
161 1 5 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.134 1.892 25522
162 1 5 . 1 1 6 6 VAL H H 6 7.745 7.745 7.612 0.133 25522
163 1 5 . 1 1 7 7 GLY N N 7 108.804 108.804 105.947 2.857 25522
164 1 5 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.771 0.956 25522
165 1 5 . 1 1 7 7 GLY H H 7 8.205 8.205 8.210 -0.005 25522
166 1 5 . 1 1 8 8 HIS N N 8 117.250 117.250 119.405 -2.155 25522
167 1 5 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.635 -0.063 25522
168 1 5 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.931 -0.119 25522
169 1 5 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.994 -1.179 25522
170 1 5 . 1 1 8 8 HIS H H 8 8.010 8.010 8.471 -0.461 25522
171 1 5 . 1 1 9 9 LEU N N 9 121.323 121.323 118.710 2.613 25522
172 1 5 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.486 -0.169 25522
173 1 5 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.190 1.709 25522
174 1 5 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.067 -0.828 25522
175 1 5 . 1 1 9 9 LEU H H 9 8.099 8.099 8.066 0.033 25522
176 1 6 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.896 -0.087 25522
177 1 6 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.313 0.450 25522
178 1 6 . 1 1 3 3 HIS N N 3 119.993 119.993 117.414 2.579 25522
179 1 6 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.518 0.037 25522
180 1 6 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.343 1.469 25522
181 1 6 . 1 1 3 3 HIS CB C 3 30.234 30.234 31.091 -0.858 25522
182 1 6 . 1 1 3 3 HIS H H 3 8.536 8.536 8.461 0.075 25522
183 1 6 . 1 1 4 4 TRP N N 4 121.459 121.459 116.764 4.695 25522
184 1 6 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.675 -0.108 25522
185 1 6 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.541 1.809 25522
186 1 6 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.346 0.739 25522
187 1 6 . 1 1 4 4 TRP H H 4 8.051 8.051 7.966 0.085 25522
188 1 6 . 1 1 5 5 ALA N N 5 124.148 124.148 122.864 1.284 25522
189 1 6 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.773 0.444 25522
190 1 6 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.710 -0.150 25522
191 1 6 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.509 1.927 25522
192 1 6 . 1 1 5 5 ALA H H 5 8.203 8.203 7.519 0.684 25522
193 1 6 . 1 1 6 6 VAL N N 6 117.521 117.521 114.925 2.596 25522
194 1 6 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.671 0.224 25522
195 1 6 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.780 0.383 25522
196 1 6 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.127 1.899 25522
197 1 6 . 1 1 6 6 VAL H H 6 7.745 7.745 7.602 0.143 25522
198 1 6 . 1 1 7 7 GLY N N 7 108.804 108.804 105.985 2.819 25522
199 1 6 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.772 0.955 25522
200 1 6 . 1 1 7 7 GLY H H 7 8.205 8.205 8.209 -0.004 25522
201 1 6 . 1 1 8 8 HIS N N 8 117.250 117.250 119.409 -2.159 25522
202 1 6 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.624 -0.052 25522
203 1 6 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.896 -0.084 25522
204 1 6 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.976 -1.161 25522
205 1 6 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522
206 1 6 . 1 1 9 9 LEU N N 9 121.323 121.323 118.727 2.596 25522
207 1 6 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.485 -0.168 25522
208 1 6 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.129 1.770 25522
209 1 6 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.999 -0.760 25522
210 1 6 . 1 1 9 9 LEU H H 9 8.099 8.099 8.068 0.031 25522
211 1 7 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.858 -0.049 25522
212 1 7 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.339 0.424 25522
213 1 7 . 1 1 3 3 HIS N N 3 119.993 119.993 117.487 2.506 25522
214 1 7 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.518 0.037 25522
215 1 7 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.371 1.441 25522
216 1 7 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.998 -0.764 25522
217 1 7 . 1 1 3 3 HIS H H 3 8.536 8.536 8.463 0.073 25522
218 1 7 . 1 1 4 4 TRP N N 4 121.459 121.459 116.796 4.663 25522
219 1 7 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.671 -0.104 25522
220 1 7 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.526 1.824 25522
221 1 7 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.328 0.757 25522
222 1 7 . 1 1 4 4 TRP H H 4 8.051 8.051 7.938 0.113 25522
223 1 7 . 1 1 5 5 ALA N N 5 124.148 124.148 122.860 1.288 25522
224 1 7 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.765 0.452 25522
225 1 7 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.712 -0.152 25522
226 1 7 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.516 1.920 25522
227 1 7 . 1 1 5 5 ALA H H 5 8.203 8.203 7.523 0.680 25522
228 1 7 . 1 1 6 6 VAL N N 6 117.521 117.521 114.974 2.547 25522
229 1 7 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522
230 1 7 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.790 0.373 25522
231 1 7 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.134 1.892 25522
232 1 7 . 1 1 6 6 VAL H H 6 7.745 7.745 7.610 0.135 25522
233 1 7 . 1 1 7 7 GLY N N 7 108.804 108.804 105.947 2.857 25522
234 1 7 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522
235 1 7 . 1 1 7 7 GLY H H 7 8.205 8.205 8.210 -0.005 25522
236 1 7 . 1 1 8 8 HIS N N 8 117.250 117.250 119.402 -2.152 25522
237 1 7 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.635 -0.063 25522
238 1 7 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.928 -0.116 25522
239 1 7 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.997 -1.182 25522
240 1 7 . 1 1 8 8 HIS H H 8 8.010 8.010 8.469 -0.459 25522
241 1 7 . 1 1 9 9 LEU N N 9 121.323 121.323 118.525 2.798 25522
242 1 7 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.495 -0.178 25522
243 1 7 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.087 1.812 25522
244 1 7 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.114 -0.875 25522
245 1 7 . 1 1 9 9 LEU H H 9 8.099 8.099 8.045 0.054 25522
246 1 8 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.111 -0.302 25522
247 1 8 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.168 -0.405 25522
248 1 8 . 1 1 3 3 HIS N N 3 119.993 119.993 118.952 1.041 25522
249 1 8 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.579 -0.024 25522
250 1 8 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.756 2.056 25522
251 1 8 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.719 -0.485 25522
252 1 8 . 1 1 3 3 HIS H H 3 8.536 8.536 8.523 0.013 25522
253 1 8 . 1 1 4 4 TRP N N 4 121.459 121.459 116.847 4.612 25522
254 1 8 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522
255 1 8 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.488 1.862 25522
256 1 8 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.349 0.736 25522
257 1 8 . 1 1 4 4 TRP H H 4 8.051 8.051 7.934 0.117 25522
258 1 8 . 1 1 5 5 ALA N N 5 124.148 124.148 122.820 1.328 25522
259 1 8 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.797 0.420 25522
260 1 8 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.785 -0.225 25522
261 1 8 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.464 1.972 25522
262 1 8 . 1 1 5 5 ALA H H 5 8.203 8.203 7.540 0.663 25522
263 1 8 . 1 1 6 6 VAL N N 6 117.521 117.521 114.258 3.263 25522
264 1 8 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.671 0.224 25522
265 1 8 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.755 0.408 25522
266 1 8 . 1 1 6 6 VAL CB C 6 33.026 33.026 30.723 2.303 25522
267 1 8 . 1 1 6 6 VAL H H 6 7.745 7.745 7.769 -0.024 25522
268 1 8 . 1 1 7 7 GLY N N 7 108.804 108.804 106.513 2.291 25522
269 1 8 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.523 1.204 25522
270 1 8 . 1 1 7 7 GLY H H 7 8.205 8.205 8.309 -0.104 25522
271 1 8 . 1 1 8 8 HIS N N 8 117.250 117.250 119.406 -2.156 25522
272 1 8 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.626 -0.054 25522
273 1 8 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.892 -0.080 25522
274 1 8 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.975 -1.160 25522
275 1 8 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522
276 1 8 . 1 1 9 9 LEU N N 9 121.323 121.323 118.550 2.773 25522
277 1 8 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.492 -0.175 25522
278 1 8 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.066 1.833 25522
279 1 8 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.079 -0.840 25522
280 1 8 . 1 1 9 9 LEU H H 9 8.099 8.099 8.049 0.050 25522
281 1 9 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.339 -0.530 25522
282 1 9 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.324 -0.561 25522
283 1 9 . 1 1 3 3 HIS N N 3 119.993 119.993 118.969 1.024 25522
284 1 9 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.612 -0.057 25522
285 1 9 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.776 2.036 25522
286 1 9 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.740 -0.506 25522
287 1 9 . 1 1 3 3 HIS H H 3 8.536 8.536 8.550 -0.014 25522
288 1 9 . 1 1 4 4 TRP N N 4 121.459 121.459 116.862 4.597 25522
289 1 9 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.671 -0.104 25522
290 1 9 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.479 1.871 25522
291 1 9 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.345 0.740 25522
292 1 9 . 1 1 4 4 TRP H H 4 8.051 8.051 7.943 0.108 25522
293 1 9 . 1 1 5 5 ALA N N 5 124.148 124.148 122.873 1.275 25522
294 1 9 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.761 0.456 25522
295 1 9 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.703 -0.143 25522
296 1 9 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.524 1.912 25522
297 1 9 . 1 1 5 5 ALA H H 5 8.203 8.203 7.520 0.683 25522
298 1 9 . 1 1 6 6 VAL N N 6 117.521 117.521 114.902 2.619 25522
299 1 9 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.673 0.222 25522
300 1 9 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.770 0.393 25522
301 1 9 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522
302 1 9 . 1 1 6 6 VAL H H 6 7.745 7.745 7.604 0.141 25522
303 1 9 . 1 1 7 7 GLY N N 7 108.804 108.804 105.959 2.845 25522
304 1 9 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522
305 1 9 . 1 1 7 7 GLY H H 7 8.205 8.205 8.218 -0.013 25522
306 1 9 . 1 1 8 8 HIS N N 8 117.250 117.250 119.402 -2.152 25522
307 1 9 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.636 -0.064 25522
308 1 9 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.919 -0.107 25522
309 1 9 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.999 -1.184 25522
310 1 9 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522
311 1 9 . 1 1 9 9 LEU N N 9 121.323 121.323 118.562 2.761 25522
312 1 9 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.484 -0.167 25522
313 1 9 . 1 1 9 9 LEU CA C 9 56.899 56.899 54.968 1.931 25522
314 1 9 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.956 -0.717 25522
315 1 9 . 1 1 9 9 LEU H H 9 8.099 8.099 8.049 0.050 25522
316 1 10 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.220 -0.411 25522
317 1 10 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.941 -1.178 25522
318 1 10 . 1 1 3 3 HIS N N 3 119.993 119.993 119.325 0.668 25522
319 1 10 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.600 -0.045 25522
320 1 10 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.801 2.011 25522
321 1 10 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.694 -0.460 25522
322 1 10 . 1 1 3 3 HIS H H 3 8.536 8.536 8.536 -0.000 25522
323 1 10 . 1 1 4 4 TRP N N 4 121.459 121.459 116.862 4.597 25522
324 1 10 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.667 -0.100 25522
325 1 10 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.470 1.880 25522
326 1 10 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.351 0.734 25522
327 1 10 . 1 1 4 4 TRP H H 4 8.051 8.051 7.922 0.129 25522
328 1 10 . 1 1 5 5 ALA N N 5 124.148 124.148 122.859 1.289 25522
329 1 10 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.770 0.447 25522
330 1 10 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.711 -0.151 25522
331 1 10 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.522 1.914 25522
332 1 10 . 1 1 5 5 ALA H H 5 8.203 8.203 7.522 0.681 25522
333 1 10 . 1 1 6 6 VAL N N 6 117.521 117.521 114.964 2.557 25522
334 1 10 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522
335 1 10 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.787 0.376 25522
336 1 10 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522
337 1 10 . 1 1 6 6 VAL H H 6 7.745 7.745 7.609 0.136 25522
338 1 10 . 1 1 7 7 GLY N N 7 108.804 108.804 105.970 2.834 25522
339 1 10 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522
340 1 10 . 1 1 7 7 GLY H H 7 8.205 8.205 8.208 -0.003 25522
341 1 10 . 1 1 8 8 HIS N N 8 117.250 117.250 119.406 -2.156 25522
342 1 10 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.628 -0.056 25522
343 1 10 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.911 -0.099 25522
344 1 10 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.984 -1.169 25522
345 1 10 . 1 1 8 8 HIS H H 8 8.010 8.010 8.469 -0.459 25522
346 1 10 . 1 1 9 9 LEU N N 9 121.323 121.323 118.571 2.752 25522
347 1 10 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.481 -0.164 25522
348 1 10 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.036 1.863 25522
349 1 10 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.010 -0.771 25522
350 1 10 . 1 1 9 9 LEU H H 9 8.099 8.099 8.050 0.049 25522
351 1 11 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.162 -0.353 25522
352 1 11 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.375 -0.612 25522
353 1 11 . 1 1 3 3 HIS N N 3 119.993 119.993 119.087 0.906 25522
354 1 11 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.586 -0.031 25522
355 1 11 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.834 1.978 25522
356 1 11 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.704 -0.470 25522
357 1 11 . 1 1 3 3 HIS H H 3 8.536 8.536 8.522 0.014 25522
358 1 11 . 1 1 4 4 TRP N N 4 121.459 121.459 116.853 4.606 25522
359 1 11 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.669 -0.102 25522
360 1 11 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.483 1.867 25522
361 1 11 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.337 0.748 25522
362 1 11 . 1 1 4 4 TRP H H 4 8.051 8.051 7.951 0.100 25522
363 1 11 . 1 1 5 5 ALA N N 5 124.148 124.148 122.860 1.288 25522
364 1 11 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.764 0.453 25522
365 1 11 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.710 -0.150 25522
366 1 11 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.516 1.920 25522
367 1 11 . 1 1 5 5 ALA H H 5 8.203 8.203 7.522 0.681 25522
368 1 11 . 1 1 6 6 VAL N N 6 117.521 117.521 114.978 2.543 25522
369 1 11 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522
370 1 11 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.791 0.372 25522
371 1 11 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522
372 1 11 . 1 1 6 6 VAL H H 6 7.745 7.745 7.610 0.135 25522
373 1 11 . 1 1 7 7 GLY N N 7 108.804 108.804 105.953 2.851 25522
374 1 11 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522
375 1 11 . 1 1 7 7 GLY H H 7 8.205 8.205 8.213 -0.008 25522
376 1 11 . 1 1 8 8 HIS N N 8 117.250 117.250 119.401 -2.151 25522
377 1 11 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.634 -0.062 25522
378 1 11 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.925 -0.113 25522
379 1 11 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.997 -1.182 25522
380 1 11 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522
381 1 11 . 1 1 9 9 LEU N N 9 121.323 121.323 118.715 2.608 25522
382 1 11 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.486 -0.169 25522
383 1 11 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.187 1.712 25522
384 1 11 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.061 -0.822 25522
385 1 11 . 1 1 9 9 LEU H H 9 8.099 8.099 8.068 0.031 25522
386 1 12 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.368 -0.559 25522
387 1 12 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.097 -0.334 25522
388 1 12 . 1 1 3 3 HIS N N 3 119.993 119.993 119.002 0.991 25522
389 1 12 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.629 -0.074 25522
390 1 12 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.759 2.053 25522
391 1 12 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.756 -0.522 25522
392 1 12 . 1 1 3 3 HIS H H 3 8.536 8.536 8.545 -0.009 25522
393 1 12 . 1 1 4 4 TRP N N 4 121.459 121.459 116.892 4.567 25522
394 1 12 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.665 -0.098 25522
395 1 12 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.465 1.885 25522
396 1 12 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.343 0.742 25522
397 1 12 . 1 1 4 4 TRP H H 4 8.051 8.051 7.942 0.109 25522
398 1 12 . 1 1 5 5 ALA N N 5 124.148 124.148 122.849 1.299 25522
399 1 12 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.765 0.452 25522
400 1 12 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.704 -0.144 25522
401 1 12 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.520 1.916 25522
402 1 12 . 1 1 5 5 ALA H H 5 8.203 8.203 7.522 0.681 25522
403 1 12 . 1 1 6 6 VAL N N 6 117.521 117.521 114.944 2.577 25522
404 1 12 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.673 0.222 25522
405 1 12 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.782 0.381 25522
406 1 12 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.131 1.895 25522
407 1 12 . 1 1 6 6 VAL H H 6 7.745 7.745 7.608 0.137 25522
408 1 12 . 1 1 7 7 GLY N N 7 108.804 108.804 105.979 2.825 25522
409 1 12 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.772 0.955 25522
410 1 12 . 1 1 7 7 GLY H H 7 8.205 8.205 8.212 -0.007 25522
411 1 12 . 1 1 8 8 HIS N N 8 117.250 117.250 119.408 -2.158 25522
412 1 12 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.628 -0.056 25522
413 1 12 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.927 -0.115 25522
414 1 12 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.985 -1.170 25522
415 1 12 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522
416 1 12 . 1 1 9 9 LEU N N 9 121.323 121.323 118.549 2.774 25522
417 1 12 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.486 -0.169 25522
418 1 12 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.009 1.890 25522
419 1 12 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.014 -0.775 25522
420 1 12 . 1 1 9 9 LEU H H 9 8.099 8.099 8.043 0.056 25522
421 1 13 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.297 -0.488 25522
422 1 13 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.175 -0.412 25522
423 1 13 . 1 1 3 3 HIS N N 3 119.993 119.993 118.870 1.123 25522
424 1 13 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.603 -0.048 25522
425 1 13 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.768 2.044 25522
426 1 13 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.745 -0.511 25522
427 1 13 . 1 1 3 3 HIS H H 3 8.536 8.536 8.548 -0.012 25522
428 1 13 . 1 1 4 4 TRP N N 4 121.459 121.459 116.837 4.622 25522
429 1 13 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.670 -0.103 25522
430 1 13 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.476 1.874 25522
431 1 13 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.344 0.741 25522
432 1 13 . 1 1 4 4 TRP H H 4 8.051 8.051 7.930 0.121 25522
433 1 13 . 1 1 5 5 ALA N N 5 124.148 124.148 122.863 1.285 25522
434 1 13 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.764 0.454 25522
435 1 13 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.717 -0.157 25522
436 1 13 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.521 1.915 25522
437 1 13 . 1 1 5 5 ALA H H 5 8.203 8.203 7.525 0.678 25522
438 1 13 . 1 1 6 6 VAL N N 6 117.521 117.521 114.967 2.554 25522
439 1 13 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.675 0.220 25522
440 1 13 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.790 0.373 25522
441 1 13 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.134 1.892 25522
442 1 13 . 1 1 6 6 VAL H H 6 7.745 7.745 7.609 0.136 25522
443 1 13 . 1 1 7 7 GLY N N 7 108.804 108.804 105.961 2.843 25522
444 1 13 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.771 0.956 25522
445 1 13 . 1 1 7 7 GLY H H 7 8.205 8.205 8.216 -0.011 25522
446 1 13 . 1 1 8 8 HIS N N 8 117.250 117.250 119.407 -2.157 25522
447 1 13 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.632 -0.060 25522
448 1 13 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.932 -0.120 25522
449 1 13 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.993 -1.178 25522
450 1 13 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522
451 1 13 . 1 1 9 9 LEU N N 9 121.323 121.323 118.704 2.619 25522
452 1 13 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.488 -0.171 25522
453 1 13 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.179 1.720 25522
454 1 13 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.057 -0.818 25522
455 1 13 . 1 1 9 9 LEU H H 9 8.099 8.099 8.066 0.033 25522
456 1 14 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.325 -0.516 25522
457 1 14 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.197 -0.434 25522
458 1 14 . 1 1 3 3 HIS N N 3 119.993 119.993 118.965 1.028 25522
459 1 14 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.617 -0.062 25522
460 1 14 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.752 2.060 25522
461 1 14 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.744 -0.510 25522
462 1 14 . 1 1 3 3 HIS H H 3 8.536 8.536 8.547 -0.011 25522
463 1 14 . 1 1 4 4 TRP N N 4 121.459 121.459 116.854 4.605 25522
464 1 14 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.666 -0.099 25522
465 1 14 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.464 1.886 25522
466 1 14 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.354 0.731 25522
467 1 14 . 1 1 4 4 TRP H H 4 8.051 8.051 7.920 0.131 25522
468 1 14 . 1 1 5 5 ALA N N 5 124.148 124.148 122.851 1.297 25522
469 1 14 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.769 0.448 25522
470 1 14 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.698 -0.138 25522
471 1 14 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.527 1.909 25522
472 1 14 . 1 1 5 5 ALA H H 5 8.203 8.203 7.523 0.680 25522
473 1 14 . 1 1 6 6 VAL N N 6 117.521 117.521 114.924 2.597 25522
474 1 14 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522
475 1 14 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.775 0.388 25522
476 1 14 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.130 1.896 25522
477 1 14 . 1 1 6 6 VAL H H 6 7.745 7.745 7.606 0.139 25522
478 1 14 . 1 1 7 7 GLY N N 7 108.804 108.804 105.986 2.818 25522
479 1 14 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.774 0.953 25522
480 1 14 . 1 1 7 7 GLY H H 7 8.205 8.205 8.202 0.003 25522
481 1 14 . 1 1 8 8 HIS N N 8 117.250 117.250 119.404 -2.154 25522
482 1 14 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.626 -0.054 25522
483 1 14 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.905 -0.093 25522
484 1 14 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.980 -1.165 25522
485 1 14 . 1 1 8 8 HIS H H 8 8.010 8.010 8.456 -0.446 25522
486 1 14 . 1 1 9 9 LEU N N 9 121.323 121.323 118.520 2.803 25522
487 1 14 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.499 -0.182 25522
488 1 14 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.056 1.843 25522
489 1 14 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.097 -0.858 25522
490 1 14 . 1 1 9 9 LEU H H 9 8.099 8.099 8.044 0.055 25522
491 1 15 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.351 -0.542 25522
492 1 15 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.881 -0.118 25522
493 1 15 . 1 1 3 3 HIS N N 3 119.993 119.993 118.942 1.051 25522
494 1 15 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.627 -0.072 25522
495 1 15 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.827 1.985 25522
496 1 15 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.775 -0.541 25522
497 1 15 . 1 1 3 3 HIS H H 3 8.536 8.536 8.535 0.001 25522
498 1 15 . 1 1 4 4 TRP N N 4 121.459 121.459 116.840 4.619 25522
499 1 15 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522
500 1 15 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.462 1.888 25522
501 1 15 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.345 0.740 25522
502 1 15 . 1 1 4 4 TRP H H 4 8.051 8.051 7.910 0.141 25522
503 1 15 . 1 1 5 5 ALA N N 5 124.148 124.148 122.867 1.281 25522
504 1 15 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.762 0.455 25522
505 1 15 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.700 -0.140 25522
506 1 15 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.538 1.899 25522
507 1 15 . 1 1 5 5 ALA H H 5 8.203 8.203 7.521 0.682 25522
508 1 15 . 1 1 6 6 VAL N N 6 117.521 117.521 114.839 2.682 25522
509 1 15 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.673 0.222 25522
510 1 15 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.767 0.396 25522
511 1 15 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.135 1.891 25522
512 1 15 . 1 1 6 6 VAL H H 6 7.745 7.745 7.601 0.144 25522
513 1 15 . 1 1 7 7 GLY N N 7 108.804 108.804 105.923 2.881 25522
514 1 15 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.772 0.955 25522
515 1 15 . 1 1 7 7 GLY H H 7 8.205 8.205 8.215 -0.010 25522
516 1 15 . 1 1 8 8 HIS N N 8 117.250 117.250 119.402 -2.152 25522
517 1 15 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.636 -0.064 25522
518 1 15 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.940 -0.128 25522
519 1 15 . 1 1 8 8 HIS CB C 8 29.815 29.815 31.010 -1.195 25522
520 1 15 . 1 1 8 8 HIS H H 8 8.010 8.010 8.469 -0.459 25522
521 1 15 . 1 1 9 9 LEU N N 9 121.323 121.323 118.562 2.761 25522
522 1 15 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.479 -0.162 25522
523 1 15 . 1 1 9 9 LEU CA C 9 56.899 56.899 54.939 1.960 25522
524 1 15 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.887 -0.648 25522
525 1 15 . 1 1 9 9 LEU H H 9 8.099 8.099 8.055 0.044 25522
526 1 16 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.290 -0.481 25522
527 1 16 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.426 -0.663 25522
528 1 16 . 1 1 3 3 HIS N N 3 119.993 119.993 119.473 0.520 25522
529 1 16 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.667 -0.112 25522
530 1 16 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.818 1.994 25522
531 1 16 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.599 -0.365 25522
532 1 16 . 1 1 3 3 HIS H H 3 8.536 8.536 8.559 -0.023 25522
533 1 16 . 1 1 4 4 TRP N N 4 121.459 121.459 116.841 4.618 25522
534 1 16 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522
535 1 16 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.443 1.907 25522
536 1 16 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.368 0.717 25522
537 1 16 . 1 1 4 4 TRP H H 4 8.051 8.051 7.928 0.123 25522
538 1 16 . 1 1 5 5 ALA N N 5 124.148 124.148 122.863 1.285 25522
539 1 16 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.769 0.448 25522
540 1 16 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.720 -0.160 25522
541 1 16 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.518 1.918 25522
542 1 16 . 1 1 5 5 ALA H H 5 8.203 8.203 7.534 0.669 25522
543 1 16 . 1 1 6 6 VAL N N 6 117.521 117.521 114.988 2.533 25522
544 1 16 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.676 0.219 25522
545 1 16 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.795 0.368 25522
546 1 16 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.133 1.893 25522
547 1 16 . 1 1 6 6 VAL H H 6 7.745 7.745 7.611 0.134 25522
548 1 16 . 1 1 7 7 GLY N N 7 108.804 108.804 105.948 2.856 25522
549 1 16 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.771 0.956 25522
550 1 16 . 1 1 7 7 GLY H H 7 8.205 8.205 8.211 -0.006 25522
551 1 16 . 1 1 8 8 HIS N N 8 117.250 117.250 119.399 -2.149 25522
552 1 16 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.635 -0.063 25522
553 1 16 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.917 -0.105 25522
554 1 16 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.997 -1.182 25522
555 1 16 . 1 1 8 8 HIS H H 8 8.010 8.010 8.467 -0.457 25522
556 1 16 . 1 1 9 9 LEU N N 9 121.323 121.323 118.726 2.597 25522
557 1 16 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.488 -0.171 25522
558 1 16 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.200 1.699 25522
559 1 16 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.082 -0.843 25522
560 1 16 . 1 1 9 9 LEU H H 9 8.099 8.099 8.066 0.033 25522
561 1 17 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.917 -0.108 25522
562 1 17 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.290 0.473 25522
563 1 17 . 1 1 3 3 HIS N N 3 119.993 119.993 117.443 2.550 25522
564 1 17 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.530 0.025 25522
565 1 17 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.230 1.582 25522
566 1 17 . 1 1 3 3 HIS CB C 3 30.234 30.234 31.131 -0.897 25522
567 1 17 . 1 1 3 3 HIS H H 3 8.536 8.536 8.436 0.100 25522
568 1 17 . 1 1 4 4 TRP N N 4 121.459 121.459 116.832 4.627 25522
569 1 17 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522
570 1 17 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.518 1.832 25522
571 1 17 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.327 0.758 25522
572 1 17 . 1 1 4 4 TRP H H 4 8.051 8.051 7.929 0.122 25522
573 1 17 . 1 1 5 5 ALA N N 5 124.148 124.148 122.846 1.302 25522
574 1 17 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.777 0.440 25522
575 1 17 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.701 -0.141 25522
576 1 17 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.522 1.914 25522
577 1 17 . 1 1 5 5 ALA H H 5 8.203 8.203 7.515 0.688 25522
578 1 17 . 1 1 6 6 VAL N N 6 117.521 117.521 114.978 2.543 25522
579 1 17 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.672 0.223 25522
580 1 17 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.789 0.374 25522
581 1 17 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.129 1.897 25522
582 1 17 . 1 1 6 6 VAL H H 6 7.745 7.745 7.609 0.136 25522
583 1 17 . 1 1 7 7 GLY N N 7 108.804 108.804 105.962 2.842 25522
584 1 17 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522
585 1 17 . 1 1 7 7 GLY H H 7 8.205 8.205 8.199 0.006 25522
586 1 17 . 1 1 8 8 HIS N N 8 117.250 117.250 119.403 -2.153 25522
587 1 17 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.627 -0.055 25522
588 1 17 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.892 -0.080 25522
589 1 17 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.976 -1.161 25522
590 1 17 . 1 1 8 8 HIS H H 8 8.010 8.010 8.459 -0.449 25522
591 1 17 . 1 1 9 9 LEU N N 9 121.323 121.323 118.531 2.792 25522
592 1 17 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.493 -0.176 25522
593 1 17 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.105 1.794 25522
594 1 17 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.128 -0.889 25522
595 1 17 . 1 1 9 9 LEU H H 9 8.099 8.099 8.049 0.050 25522
596 1 18 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.289 -0.480 25522
597 1 18 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.693 0.070 25522
598 1 18 . 1 1 3 3 HIS N N 3 119.993 119.993 118.742 1.251 25522
599 1 18 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.615 -0.060 25522
600 1 18 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.758 2.054 25522
601 1 18 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.802 -0.568 25522
602 1 18 . 1 1 3 3 HIS H H 3 8.536 8.536 8.539 -0.003 25522
603 1 18 . 1 1 4 4 TRP N N 4 121.459 121.459 116.842 4.617 25522
604 1 18 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522
605 1 18 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.475 1.875 25522
606 1 18 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.351 0.734 25522
607 1 18 . 1 1 4 4 TRP H H 4 8.051 8.051 7.925 0.126 25522
608 1 18 . 1 1 5 5 ALA N N 5 124.148 124.148 122.827 1.321 25522
609 1 18 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.787 0.430 25522
610 1 18 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.788 -0.228 25522
611 1 18 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.467 1.969 25522
612 1 18 . 1 1 5 5 ALA H H 5 8.203 8.203 7.549 0.654 25522
613 1 18 . 1 1 6 6 VAL N N 6 117.521 117.521 114.401 3.120 25522
614 1 18 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.702 0.193 25522
615 1 18 . 1 1 6 6 VAL CA C 6 65.163 65.163 65.051 0.112 25522
616 1 18 . 1 1 6 6 VAL CB C 6 33.026 33.026 30.574 2.452 25522
617 1 18 . 1 1 6 6 VAL H H 6 7.745 7.745 7.681 0.064 25522
618 1 18 . 1 1 7 7 GLY N N 7 108.804 108.804 106.504 2.300 25522
619 1 18 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.522 1.205 25522
620 1 18 . 1 1 7 7 GLY H H 7 8.205 8.205 8.306 -0.101 25522
621 1 18 . 1 1 8 8 HIS N N 8 117.250 117.250 119.407 -2.157 25522
622 1 18 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.629 -0.057 25522
623 1 18 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.919 -0.107 25522
624 1 18 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.986 -1.171 25522
625 1 18 . 1 1 8 8 HIS H H 8 8.010 8.010 8.469 -0.459 25522
626 1 18 . 1 1 9 9 LEU N N 9 121.323 121.323 118.543 2.780 25522
627 1 18 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.481 -0.164 25522
628 1 18 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.036 1.863 25522
629 1 18 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.038 -0.799 25522
630 1 18 . 1 1 9 9 LEU H H 9 8.099 8.099 8.047 0.052 25522
631 1 19 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.178 -0.369 25522
632 1 19 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.603 -0.840 25522
633 1 19 . 1 1 3 3 HIS N N 3 119.993 119.993 119.355 0.638 25522
634 1 19 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.579 -0.024 25522
635 1 19 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.892 1.920 25522
636 1 19 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.632 -0.398 25522
637 1 19 . 1 1 3 3 HIS H H 3 8.536 8.536 8.539 -0.003 25522
638 1 19 . 1 1 4 4 TRP N N 4 121.459 121.459 116.265 5.194 25522
639 1 19 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.813 -0.246 25522
640 1 19 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.291 2.058 25522
641 1 19 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.816 0.269 25522
642 1 19 . 1 1 4 4 TRP H H 4 8.051 8.051 8.043 0.008 25522
643 1 19 . 1 1 5 5 ALA N N 5 124.148 124.148 122.880 1.268 25522
644 1 19 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.781 0.436 25522
645 1 19 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.712 -0.152 25522
646 1 19 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.525 1.911 25522
647 1 19 . 1 1 5 5 ALA H H 5 8.203 8.203 7.529 0.674 25522
648 1 19 . 1 1 6 6 VAL N N 6 117.521 117.521 114.897 2.624 25522
649 1 19 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.671 0.224 25522
650 1 19 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.766 0.397 25522
651 1 19 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.129 1.897 25522
652 1 19 . 1 1 6 6 VAL H H 6 7.745 7.745 7.600 0.145 25522
653 1 19 . 1 1 7 7 GLY N N 7 108.804 108.804 106.020 2.784 25522
654 1 19 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.771 0.956 25522
655 1 19 . 1 1 7 7 GLY H H 7 8.205 8.205 8.208 -0.003 25522
656 1 19 . 1 1 8 8 HIS N N 8 117.250 117.250 119.416 -2.166 25522
657 1 19 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.617 -0.045 25522
658 1 19 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.855 -0.042 25522
659 1 19 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.954 -1.139 25522
660 1 19 . 1 1 8 8 HIS H H 8 8.010 8.010 8.470 -0.460 25522
661 1 19 . 1 1 9 9 LEU N N 9 121.323 121.323 118.514 2.809 25522
662 1 19 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.504 -0.187 25522
663 1 19 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.026 1.873 25522
664 1 19 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.109 -0.871 25522
665 1 19 . 1 1 9 9 LEU H H 9 8.099 8.099 8.051 0.048 25522
666 1 20 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.198 -0.389 25522
667 1 20 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.677 -0.914 25522
668 1 20 . 1 1 3 3 HIS N N 3 119.993 119.993 119.125 0.868 25522
669 1 20 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.596 -0.041 25522
670 1 20 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.797 2.015 25522
671 1 20 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.739 -0.505 25522
672 1 20 . 1 1 3 3 HIS H H 3 8.536 8.536 8.522 0.014 25522
673 1 20 . 1 1 4 4 TRP N N 4 121.459 121.459 116.838 4.621 25522
674 1 20 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.672 -0.105 25522
675 1 20 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.474 1.876 25522
676 1 20 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.373 0.712 25522
677 1 20 . 1 1 4 4 TRP H H 4 8.051 8.051 7.938 0.113 25522
678 1 20 . 1 1 5 5 ALA N N 5 124.148 124.148 122.870 1.278 25522
679 1 20 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.765 0.452 25522
680 1 20 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.715 -0.155 25522
681 1 20 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.517 1.919 25522
682 1 20 . 1 1 5 5 ALA H H 5 8.203 8.203 7.532 0.671 25522
683 1 20 . 1 1 6 6 VAL N N 6 117.521 117.521 114.946 2.575 25522
684 1 20 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522
685 1 20 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.781 0.382 25522
686 1 20 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522
687 1 20 . 1 1 6 6 VAL H H 6 7.745 7.745 7.606 0.139 25522
688 1 20 . 1 1 7 7 GLY N N 7 108.804 108.804 105.985 2.819 25522
689 1 20 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.773 0.954 25522
690 1 20 . 1 1 7 7 GLY H H 7 8.205 8.205 8.214 -0.009 25522
691 1 20 . 1 1 8 8 HIS N N 8 117.250 117.250 119.408 -2.158 25522
692 1 20 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.628 -0.056 25522
693 1 20 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.917 -0.105 25522
694 1 20 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.986 -1.171 25522
695 1 20 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522
696 1 20 . 1 1 9 9 LEU N N 9 121.323 121.323 118.540 2.783 25522
697 1 20 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.481 -0.164 25522
698 1 20 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.044 1.855 25522
699 1 20 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.017 -0.777 25522
700 1 20 . 1 1 9 9 LEU H H 9 8.099 8.099 8.050 0.049 25522
stop_
loop_
_SPARTA_output.Data_ID
_SPARTA_output.Entity_delta_chem_shifts_ID
_SPARTA_output.Conformer_ID
_SPARTA_output.Data_type
_SPARTA_output.Data_atom
_SPARTA_output.Data_num_shifts
_SPARTA_output.Data_value
_SPARTA_output.Data_low_range
_SPARTA_output.Data_high_range
_SPARTA_output.Entry_ID
1 1 1 "Average Difference" N 7 2.812 -2.028 2.104 25522
2 1 1 "Average Difference" HA 9 0.197 -0.005 0.209 25522
3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25522
4 1 1 "Average Difference" CA 7 1.156 -0.859 0.835 25522
5 1 1 "Average Difference" CB 7 1.232 -0.319 1.285 25522
6 1 1 "Average Difference" HN 7 0.314 -0.065 0.332 25522
7 1 2 "Average Difference" N 7 2.975 -2.154 2.217 25522
8 1 2 "Average Difference" HA 9 0.209 0.017 0.221 25522
9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25522
10 1 2 "Average Difference" CA 7 1.275 -0.954 0.914 25522
11 1 2 "Average Difference" CB 7 1.211 -0.244 1.281 25522
12 1 2 "Average Difference" HN 7 0.318 -0.072 0.334 25522
13 1 3 "Average Difference" N 7 2.730 -1.879 2.140 25522
14 1 3 "Average Difference" HA 9 0.272 0.074 0.278 25522
15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25522
16 1 3 "Average Difference" CA 7 1.326 -0.980 0.964 25522
17 1 3 "Average Difference" CB 7 1.209 -0.217 1.285 25522
18 1 3 "Average Difference" HN 7 0.316 -0.070 0.333 25522
19 1 4 "Average Difference" N 7 2.689 -1.797 2.161 25522
20 1 4 "Average Difference" HA 9 0.229 0.043 0.238 25522
21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25522
22 1 4 "Average Difference" CA 7 1.336 -0.962 1.002 25522
23 1 4 "Average Difference" CB 7 1.430 -0.207 1.528 25522
24 1 4 "Average Difference" HN 7 0.311 -0.046 0.332 25522
25 1 5 "Average Difference" N 7 2.641 -1.744 2.143 25522
26 1 5 "Average Difference" HA 9 0.251 0.059 0.258 25522
27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25522
28 1 5 "Average Difference" CA 7 1.297 -0.956 0.947 25522
29 1 5 "Average Difference" CB 7 1.209 -0.242 1.280 25522
30 1 5 "Average Difference" HN 7 0.318 -0.068 0.336 25522
31 1 6 "Average Difference" N 7 2.839 -2.059 2.112 25522
32 1 6 "Average Difference" HA 9 0.196 0.001 0.208 25522
33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25522
34 1 6 "Average Difference" CA 7 1.174 -0.879 0.841 25522
35 1 6 "Average Difference" CB 7 1.238 -0.320 1.292 25522
36 1 6 "Average Difference" HN 7 0.319 -0.080 0.334 25522
37 1 7 "Average Difference" N 7 2.848 -2.072 2.111 25522
38 1 7 "Average Difference" HA 9 0.197 -0.002 0.209 25522
39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25522
40 1 7 "Average Difference" CA 7 1.182 -0.877 0.856 25522
41 1 7 "Average Difference" CB 7 1.240 -0.310 1.297 25522
42 1 7 "Average Difference" HN 7 0.319 -0.084 0.332 25522
43 1 8 "Average Difference" N 7 2.735 -1.879 2.146 25522
44 1 8 "Average Difference" HA 9 0.207 0.025 0.218 25522
45 1 8 "Average Difference" C 0 0.000 0.000 0.000 25522
46 1 8 "Average Difference" CA 7 1.349 -1.008 0.967 25522
47 1 8 "Average Difference" CB 7 1.319 -0.303 1.387 25522
48 1 8 "Average Difference" HN 7 0.311 -0.037 0.334 25522
49 1 9 "Average Difference" N 7 2.700 -1.853 2.121 25522
50 1 9 "Average Difference" HA 9 0.265 0.061 0.273 25522
51 1 9 "Average Difference" C 0 0.000 0.000 0.000 25522
52 1 9 "Average Difference" CA 7 1.335 -0.991 0.966 25522
53 1 9 "Average Difference" CB 7 1.212 -0.226 1.286 25522
54 1 9 "Average Difference" HN 7 0.319 -0.071 0.335 25522
55 1 10 "Average Difference" N 7 2.673 -1.792 2.143 25522
56 1 10 "Average Difference" HA 9 0.237 0.046 0.247 25522
57 1 10 "Average Difference" C 0 0.000 0.000 0.000 25522
58 1 10 "Average Difference" CA 7 1.317 -0.977 0.954 25522
59 1 10 "Average Difference" CB 7 1.273 -0.137 1.367 25522
60 1 10 "Average Difference" HN 7 0.319 -0.076 0.334 25522
61 1 11 "Average Difference" N 7 2.665 -1.807 2.116 25522
62 1 11 "Average Difference" HA 9 0.228 0.039 0.239 25522
63 1 11 "Average Difference" C 0 0.000 0.000 0.000 25522
64 1 11 "Average Difference" CA 7 1.277 -0.946 0.927 25522
65 1 11 "Average Difference" CB 7 1.225 -0.211 1.303 25522
66 1 11 "Average Difference" HN 7 0.317 -0.071 0.334 25522
67 1 12 "Average Difference" N 7 2.686 -1.839 2.114 25522
68 1 12 "Average Difference" HA 9 0.271 0.065 0.279 25522
69 1 12 "Average Difference" C 0 0.000 0.000 0.000 25522
70 1 12 "Average Difference" CA 7 1.333 -0.986 0.968 25522
71 1 12 "Average Difference" CB 7 1.205 -0.250 1.273 25522
72 1 12 "Average Difference" HN 7 0.318 -0.073 0.334 25522
73 1 13 "Average Difference" N 7 2.683 -1.841 2.108 25522
74 1 13 "Average Difference" HA 9 0.255 0.056 0.264 25522
75 1 13 "Average Difference" C 0 0.000 0.000 0.000 25522
76 1 13 "Average Difference" CA 7 1.295 -0.956 0.944 25522
77 1 13 "Average Difference" CB 7 1.212 -0.233 1.285 25522
78 1 13 "Average Difference" HN 7 0.317 -0.070 0.334 25522
79 1 14 "Average Difference" N 7 2.703 -1.856 2.122 25522
80 1 14 "Average Difference" HA 9 0.261 0.061 0.269 25522
81 1 14 "Average Difference" C 0 0.000 0.000 0.000 25522
82 1 14 "Average Difference" CA 7 1.325 -0.986 0.956 25522
83 1 14 "Average Difference" CB 7 1.214 -0.224 1.289 25522
84 1 14 "Average Difference" HN 7 0.316 -0.079 0.331 25522
85 1 15 "Average Difference" N 7 2.721 -1.875 2.130 25522
86 1 15 "Average Difference" HA 9 0.280 0.081 0.284 25522
87 1 15 "Average Difference" C 0 0.000 0.000 0.000 25522
88 1 15 "Average Difference" CA 7 1.334 -0.988 0.967 25522
89 1 15 "Average Difference" CB 7 1.188 -0.290 1.245 25522
90 1 15 "Average Difference" HN 7 0.320 -0.078 0.336 25522
91 1 16 "Average Difference" N 7 2.651 -1.751 2.149 25522
92 1 16 "Average Difference" HA 9 0.255 0.063 0.262 25522
93 1 16 "Average Difference" C 0 0.000 0.000 0.000 25522
94 1 16 "Average Difference" CA 7 1.287 -0.951 0.935 25522
95 1 16 "Average Difference" CB 7 1.222 -0.211 1.300 25522
96 1 16 "Average Difference" HN 7 0.314 -0.068 0.331 25522
97 1 17 "Average Difference" N 7 2.843 -2.072 2.103 25522
98 1 17 "Average Difference" HA 9 0.196 0.006 0.208 25522
99 1 17 "Average Difference" C 0 0.000 0.000 0.000 25522
100 1 17 "Average Difference" CA 7 1.205 -0.903 0.862 25522
101 1 17 "Average Difference" CB 7 1.254 -0.299 1.315 25522
102 1 17 "Average Difference" HN 7 0.321 -0.093 0.332 25522
103 1 18 "Average Difference" N 7 2.726 -1.890 2.122 25522
104 1 18 "Average Difference" HA 9 0.241 0.051 0.249 25522
105 1 18 "Average Difference" C 0 0.000 0.000 0.000 25522
106 1 18 "Average Difference" CA 7 1.349 -0.968 1.015 25522
107 1 18 "Average Difference" CB 7 1.350 -0.384 1.398 25522
108 1 18 "Average Difference" HN 7 0.310 -0.048 0.330 25522
109 1 19 "Average Difference" N 7 2.834 -1.879 2.291 25522
110 1 19 "Average Difference" HA 9 0.240 0.057 0.248 25522
111 1 19 "Average Difference" C 0 0.000 0.000 0.000 25522
112 1 19 "Average Difference" CA 7 1.338 -1.001 0.958 25522
113 1 19 "Average Difference" CB 7 1.210 -0.119 1.300 25522
114 1 19 "Average Difference" HN 7 0.314 -0.058 0.333 25522
115 1 20 "Average Difference" N 7 2.692 -1.827 2.136 25522
116 1 20 "Average Difference" HA 9 0.234 0.043 0.244 25522
117 1 20 "Average Difference" C 0 0.000 0.000 0.000 25522
118 1 20 "Average Difference" CA 7 1.315 -0.974 0.954 25522
119 1 20 "Average Difference" CB 7 1.244 -0.165 1.332 25522
120 1 20 "Average Difference" HN 7 0.315 -0.074 0.331 25522
stop_
save_
save_delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average
_Entity_delta_chem_shifts.Model_type average
_Entity_delta_chem_shifts.Entry_ID 25522
_Entity_delta_chem_shifts.ID 2
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Entity_delta_chem_shifts_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Corrected_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entry_ID
1 1 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.166 -0.357 25522
2 1 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.093 -0.330 25522
3 1 . 1 1 3 3 HIS N N 3 119.993 119.993 118.697 1.296 25522
4 1 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.589 -0.034 25522
5 1 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.925 1.887 25522
6 1 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.801 -0.567 25522
7 1 . 1 1 3 3 HIS H H 3 8.536 8.536 8.523 0.013 25522
8 1 . 1 1 4 4 TRP N N 4 121.459 121.459 116.783 4.676 25522
9 1 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.684 -0.117 25522
10 1 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.467 1.883 25522
11 1 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.395 0.690 25522
12 1 . 1 1 4 4 TRP H H 4 8.051 8.051 7.948 0.103 25522
13 1 . 1 1 5 5 ALA N N 5 124.148 124.148 122.857 1.291 25522
14 1 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.771 0.446 25522
15 1 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.720 -0.160 25522
16 1 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.512 1.924 25522
17 1 . 1 1 5 5 ALA H H 5 8.203 8.203 7.527 0.676 25522
18 1 . 1 1 6 6 VAL N N 6 117.521 117.521 114.847 2.674 25522
19 1 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.676 0.219 25522
20 1 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.807 0.356 25522
21 1 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.055 1.971 25522
22 1 . 1 1 6 6 VAL H H 6 7.745 7.745 7.621 0.124 25522
23 1 . 1 1 7 7 GLY N N 7 108.804 108.804 106.052 2.752 25522
24 1 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.734 0.993 25522
25 1 . 1 1 7 7 GLY H H 7 8.205 8.205 8.225 -0.020 25522
26 1 . 1 1 8 8 HIS N N 8 117.250 117.250 119.406 -2.156 25522
27 1 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.629 -0.057 25522
28 1 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.913 -0.101 25522
29 1 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.986 -1.170 25522
30 1 . 1 1 8 8 HIS H H 8 8.010 8.010 8.467 -0.457 25522
31 1 . 1 1 9 9 LEU N N 9 121.323 121.323 118.594 2.729 25522
32 1 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.488 -0.171 25522
33 1 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.070 1.829 25522
34 1 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.038 -0.799 25522
35 1 . 1 1 9 9 LEU H H 9 8.099 8.099 8.054 0.045 25522
stop_
save_