data_25092
save_entry_information
_Entry.Sf_category entry_information
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Entry_ID 25092
_Entry.PDB_ID 2MRU
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 25092
_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 ILE N N 2 121.346 121.346 123.705 -2.359 25092
2 1 1 . 1 1 2 2 ILE H H 2 8.707 8.707 8.109 0.598 25092
3 1 1 . 1 1 3 3 HIS N N 3 125.254 125.254 125.394 -0.140 25092
4 1 1 . 1 1 3 3 HIS H H 3 9.080 9.080 8.351 0.729 25092
5 1 1 . 1 1 4 4 SER N N 4 118.107 118.107 119.217 -1.110 25092
6 1 1 . 1 1 4 4 SER H H 4 8.946 8.946 8.533 0.413 25092
7 1 1 . 1 1 5 5 SER N N 5 114.278 114.278 118.012 -3.734 25092
8 1 1 . 1 1 5 5 SER H H 5 8.753 8.753 8.436 0.317 25092
9 1 1 . 1 1 6 6 VAL N N 6 120.995 120.995 125.648 -4.653 25092
10 1 1 . 1 1 6 6 VAL H H 6 8.270 8.270 8.822 -0.552 25092
11 1 1 . 1 1 7 7 LYS N N 7 128.801 128.801 127.869 0.932 25092
12 1 1 . 1 1 7 7 LYS H H 7 9.202 9.202 7.990 1.212 25092
13 1 1 . 1 1 8 8 ARG N N 8 120.582 120.582 121.058 -0.476 25092
14 1 1 . 1 1 8 8 ARG H H 8 8.446 8.446 8.479 -0.033 25092
15 1 1 . 1 1 9 9 TRP N N 9 131.711 131.711 130.616 1.095 25092
16 1 1 . 1 1 9 9 TRP H H 9 8.969 8.969 8.820 0.149 25092
17 1 1 . 1 1 14 14 ALA N N 14 124.141 124.141 125.104 -0.963 25092
18 1 1 . 1 1 14 14 ALA H H 14 9.341 9.341 8.116 1.225 25092
19 1 1 . 1 1 15 15 VAL N N 15 115.416 115.416 122.802 -7.386 25092
20 1 1 . 1 1 15 15 VAL H H 15 8.516 8.516 8.611 -0.095 25092
21 1 1 . 1 1 17 17 ILE N N 17 122.124 122.124 129.117 -6.993 25092
22 1 1 . 1 1 17 17 ILE H H 17 8.069 8.069 8.306 -0.237 25092
23 1 1 . 1 1 19 19 ALA N N 19 130.051 130.051 127.085 2.966 25092
24 1 1 . 1 1 19 19 ALA H H 19 9.513 9.513 8.572 0.941 25092
25 1 1 . 1 1 20 20 THR N N 20 108.945 108.945 115.807 -6.862 25092
26 1 1 . 1 1 20 20 THR H H 20 8.576 8.576 8.244 0.332 25092
27 1 1 . 1 1 21 21 LEU N N 21 121.150 121.150 122.009 -0.859 25092
28 1 1 . 1 1 21 21 LEU H H 21 7.105 7.105 7.864 -0.759 25092
29 1 1 . 1 1 22 22 MET N N 22 117.925 117.925 119.213 -1.288 25092
30 1 1 . 1 1 22 22 MET H H 22 7.601 7.601 7.604 -0.003 25092
31 1 1 . 1 1 23 23 GLN N N 23 116.324 116.324 117.697 -1.373 25092
32 1 1 . 1 1 23 23 GLN H H 23 7.997 7.997 8.035 -0.038 25092
33 1 1 . 1 1 24 24 ALA N N 24 122.090 122.090 122.388 -0.298 25092
34 1 1 . 1 1 24 24 ALA H H 24 7.711 7.711 7.471 0.240 25092
35 1 1 . 1 1 25 25 LEU N N 25 115.349 115.349 117.041 -1.692 25092
36 1 1 . 1 1 25 25 LEU H H 25 7.493 7.493 7.588 -0.095 25092
37 1 1 . 1 1 26 26 ASN N N 26 118.502 118.502 116.433 2.069 25092
38 1 1 . 1 1 26 26 ASN H H 26 7.967 7.967 7.515 0.452 25092
39 1 1 . 1 1 27 27 LEU N N 27 119.031 119.031 113.625 5.406 25092
40 1 1 . 1 1 27 27 LEU H H 27 8.216 8.216 8.179 0.037 25092
41 1 1 . 1 1 28 28 ASN N N 28 120.652 120.652 117.123 3.529 25092
42 1 1 . 1 1 28 28 ASN H H 28 8.767 8.767 8.342 0.425 25092
43 1 1 . 1 1 29 29 ILE N N 29 120.521 120.521 119.647 0.874 25092
44 1 1 . 1 1 29 29 ILE H H 29 8.518 8.518 8.566 -0.048 25092
45 1 1 . 1 1 30 30 ASP N N 30 121.678 121.678 120.748 0.930 25092
46 1 1 . 1 1 30 30 ASP H H 30 9.108 9.108 8.655 0.453 25092
47 1 1 . 1 1 31 31 ASP N N 31 121.847 121.847 118.862 2.985 25092
48 1 1 . 1 1 31 31 ASP H H 31 8.091 8.091 8.177 -0.086 25092
49 1 1 . 1 1 32 32 GLU N N 32 121.021 121.021 120.312 0.709 25092
50 1 1 . 1 1 32 32 GLU H H 32 8.664 8.664 8.614 0.050 25092
51 1 1 . 1 1 33 33 VAL N N 33 115.250 115.250 118.578 -3.328 25092
52 1 1 . 1 1 33 33 VAL H H 33 8.483 8.483 8.594 -0.111 25092
53 1 1 . 1 1 34 34 LYS N N 34 122.218 122.218 124.951 -2.733 25092
54 1 1 . 1 1 34 34 LYS H H 34 8.962 8.962 8.543 0.419 25092
55 1 1 . 1 1 35 35 ILE N N 35 124.281 124.281 128.856 -4.575 25092
56 1 1 . 1 1 35 35 ILE H H 35 8.821 8.821 8.521 0.300 25092
57 1 1 . 1 1 36 36 ASP N N 36 126.160 126.160 128.402 -2.242 25092
58 1 1 . 1 1 36 36 ASP H H 36 9.002 9.002 8.449 0.553 25092
59 1 1 . 1 1 37 37 LEU N N 37 123.524 123.524 123.734 -0.210 25092
60 1 1 . 1 1 37 37 LEU H H 37 8.642 8.642 8.463 0.179 25092
61 1 1 . 1 1 38 38 VAL N N 38 126.792 126.792 124.779 2.013 25092
62 1 1 . 1 1 38 38 VAL H H 38 8.773 8.773 7.954 0.819 25092
63 1 1 . 1 1 39 39 ASP N N 39 127.349 127.349 126.080 1.269 25092
64 1 1 . 1 1 39 39 ASP H H 39 9.168 9.168 9.018 0.150 25092
65 1 1 . 1 1 40 40 GLY N N 40 103.109 103.109 103.267 -0.158 25092
66 1 1 . 1 1 40 40 GLY H H 40 8.431 8.431 8.368 0.063 25092
67 1 1 . 1 1 41 41 LYS N N 41 117.131 117.131 118.985 -1.854 25092
68 1 1 . 1 1 41 41 LYS H H 41 7.687 7.687 7.718 -0.031 25092
69 1 1 . 1 1 42 42 LEU N N 42 119.995 119.995 122.157 -2.162 25092
70 1 1 . 1 1 42 42 LEU H H 42 8.598 8.598 8.472 0.126 25092
71 1 1 . 1 1 43 43 ILE N N 43 123.912 123.912 126.616 -2.704 25092
72 1 1 . 1 1 43 43 ILE H H 43 9.096 9.096 8.892 0.204 25092
73 1 1 . 1 1 44 44 ILE N N 44 126.851 126.851 129.143 -2.292 25092
74 1 1 . 1 1 44 44 ILE H H 44 9.445 9.445 8.431 1.014 25092
75 1 1 . 1 1 45 45 GLU N N 45 127.013 127.013 127.691 -0.678 25092
76 1 1 . 1 1 45 45 GLU H H 45 8.975 8.975 8.260 0.715 25092
77 1 1 . 1 1 47 47 VAL N N 47 124.329 124.329 126.445 -2.116 25092
78 1 1 . 1 1 47 47 VAL H H 47 7.924 7.924 8.478 -0.554 25092
79 1 1 . 1 1 48 48 ARG N N 48 126.777 126.777 126.344 0.433 25092
80 1 1 . 1 1 48 48 ARG H H 48 8.675 8.675 8.207 0.468 25092
81 1 1 . 1 1 49 49 LYS N N 49 124.091 124.091 125.817 -1.726 25092
82 1 1 . 1 1 49 49 LYS H H 49 8.574 8.574 8.669 -0.095 25092
83 1 2 . 1 1 2 2 ILE N N 2 121.346 121.346 120.638 0.708 25092
84 1 2 . 1 1 2 2 ILE H H 2 8.707 8.707 8.146 0.561 25092
85 1 2 . 1 1 3 3 HIS N N 3 125.254 125.254 125.638 -0.384 25092
86 1 2 . 1 1 3 3 HIS H H 3 9.080 9.080 8.681 0.399 25092
87 1 2 . 1 1 4 4 SER N N 4 118.107 118.107 119.490 -1.383 25092
88 1 2 . 1 1 4 4 SER H H 4 8.946 8.946 8.362 0.584 25092
89 1 2 . 1 1 5 5 SER N N 5 114.278 114.278 119.390 -5.112 25092
90 1 2 . 1 1 5 5 SER H H 5 8.753 8.753 8.483 0.270 25092
91 1 2 . 1 1 6 6 VAL N N 6 120.995 120.995 125.514 -4.519 25092
92 1 2 . 1 1 6 6 VAL H H 6 8.270 8.270 8.696 -0.426 25092
93 1 2 . 1 1 7 7 LYS N N 7 128.801 128.801 128.204 0.597 25092
94 1 2 . 1 1 7 7 LYS H H 7 9.202 9.202 8.083 1.119 25092
95 1 2 . 1 1 8 8 ARG N N 8 120.582 120.582 120.659 -0.077 25092
96 1 2 . 1 1 8 8 ARG H H 8 8.446 8.446 8.465 -0.019 25092
97 1 2 . 1 1 9 9 TRP N N 9 131.711 131.711 130.504 1.207 25092
98 1 2 . 1 1 9 9 TRP H H 9 8.969 8.969 9.043 -0.074 25092
99 1 2 . 1 1 14 14 ALA N N 14 124.141 124.141 127.419 -3.278 25092
100 1 2 . 1 1 14 14 ALA H H 14 9.341 9.341 8.610 0.731 25092
101 1 2 . 1 1 15 15 VAL N N 15 115.416 115.416 121.834 -6.418 25092
102 1 2 . 1 1 15 15 VAL H H 15 8.516 8.516 8.521 -0.005 25092
103 1 2 . 1 1 17 17 ILE N N 17 122.124 122.124 126.849 -4.725 25092
104 1 2 . 1 1 17 17 ILE H H 17 8.069 8.069 8.116 -0.047 25092
105 1 2 . 1 1 19 19 ALA N N 19 130.051 130.051 125.672 4.379 25092
106 1 2 . 1 1 19 19 ALA H H 19 9.513 9.513 8.592 0.921 25092
107 1 2 . 1 1 20 20 THR N N 20 108.945 108.945 112.314 -3.369 25092
108 1 2 . 1 1 20 20 THR H H 20 8.576 8.576 8.270 0.306 25092
109 1 2 . 1 1 21 21 LEU N N 21 121.150 121.150 121.961 -0.811 25092
110 1 2 . 1 1 21 21 LEU H H 21 7.105 7.105 7.671 -0.566 25092
111 1 2 . 1 1 22 22 MET N N 22 117.925 117.925 118.135 -0.210 25092
112 1 2 . 1 1 22 22 MET H H 22 7.601 7.601 7.496 0.105 25092
113 1 2 . 1 1 23 23 GLN N N 23 116.324 116.324 118.552 -2.228 25092
114 1 2 . 1 1 23 23 GLN H H 23 7.997 7.997 8.410 -0.413 25092
115 1 2 . 1 1 24 24 ALA N N 24 122.090 122.090 121.558 0.532 25092
116 1 2 . 1 1 24 24 ALA H H 24 7.711 7.711 7.522 0.189 25092
117 1 2 . 1 1 25 25 LEU N N 25 115.349 115.349 116.934 -1.585 25092
118 1 2 . 1 1 25 25 LEU H H 25 7.493 7.493 7.587 -0.094 25092
119 1 2 . 1 1 26 26 ASN N N 26 118.502 118.502 116.545 1.957 25092
120 1 2 . 1 1 26 26 ASN H H 26 7.967 7.967 7.691 0.276 25092
121 1 2 . 1 1 27 27 LEU N N 27 119.031 119.031 114.545 4.486 25092
122 1 2 . 1 1 27 27 LEU H H 27 8.216 8.216 8.050 0.166 25092
123 1 2 . 1 1 28 28 ASN N N 28 120.652 120.652 118.982 1.670 25092
124 1 2 . 1 1 28 28 ASN H H 28 8.767 8.767 8.381 0.386 25092
125 1 2 . 1 1 29 29 ILE N N 29 120.521 120.521 121.141 -0.620 25092
126 1 2 . 1 1 29 29 ILE H H 29 8.518 8.518 8.386 0.132 25092
127 1 2 . 1 1 30 30 ASP N N 30 121.678 121.678 123.602 -1.924 25092
128 1 2 . 1 1 30 30 ASP H H 30 9.108 9.108 8.585 0.523 25092
129 1 2 . 1 1 31 31 ASP N N 31 121.847 121.847 119.431 2.416 25092
130 1 2 . 1 1 31 31 ASP H H 31 8.091 8.091 7.897 0.194 25092
131 1 2 . 1 1 32 32 GLU N N 32 121.021 121.021 120.491 0.530 25092
132 1 2 . 1 1 32 32 GLU H H 32 8.664 8.664 8.371 0.293 25092
133 1 2 . 1 1 33 33 VAL N N 33 115.250 115.250 117.748 -2.498 25092
134 1 2 . 1 1 33 33 VAL H H 33 8.483 8.483 8.561 -0.078 25092
135 1 2 . 1 1 34 34 LYS N N 34 122.218 122.218 125.747 -3.529 25092
136 1 2 . 1 1 34 34 LYS H H 34 8.962 8.962 8.774 0.188 25092
137 1 2 . 1 1 35 35 ILE N N 35 124.281 124.281 129.596 -5.315 25092
138 1 2 . 1 1 35 35 ILE H H 35 8.821 8.821 8.525 0.296 25092
139 1 2 . 1 1 36 36 ASP N N 36 126.160 126.160 128.669 -2.509 25092
140 1 2 . 1 1 36 36 ASP H H 36 9.002 9.002 8.693 0.309 25092
141 1 2 . 1 1 37 37 LEU N N 37 123.524 123.524 122.920 0.604 25092
142 1 2 . 1 1 37 37 LEU H H 37 8.642 8.642 8.353 0.289 25092
143 1 2 . 1 1 38 38 VAL N N 38 126.792 126.792 127.624 -0.832 25092
144 1 2 . 1 1 38 38 VAL H H 38 8.773 8.773 8.252 0.521 25092
145 1 2 . 1 1 39 39 ASP N N 39 127.349 127.349 127.370 -0.021 25092
146 1 2 . 1 1 39 39 ASP H H 39 9.168 9.168 9.089 0.079 25092
147 1 2 . 1 1 40 40 GLY N N 40 103.109 103.109 102.079 1.030 25092
148 1 2 . 1 1 40 40 GLY H H 40 8.431 8.431 8.331 0.100 25092
149 1 2 . 1 1 41 41 LYS N N 41 117.131 117.131 119.959 -2.828 25092
150 1 2 . 1 1 41 41 LYS H H 41 7.687 7.687 7.637 0.050 25092
151 1 2 . 1 1 42 42 LEU N N 42 119.995 119.995 123.552 -3.557 25092
152 1 2 . 1 1 42 42 LEU H H 42 8.598 8.598 8.587 0.011 25092
153 1 2 . 1 1 43 43 ILE N N 43 123.912 123.912 126.818 -2.906 25092
154 1 2 . 1 1 43 43 ILE H H 43 9.096 9.096 9.061 0.035 25092
155 1 2 . 1 1 44 44 ILE N N 44 126.851 126.851 129.498 -2.647 25092
156 1 2 . 1 1 44 44 ILE H H 44 9.445 9.445 8.341 1.104 25092
157 1 2 . 1 1 45 45 GLU N N 45 127.013 127.013 129.752 -2.739 25092
158 1 2 . 1 1 45 45 GLU H H 45 8.975 8.975 8.597 0.378 25092
159 1 2 . 1 1 47 47 VAL N N 47 124.329 124.329 123.107 1.222 25092
160 1 2 . 1 1 47 47 VAL H H 47 7.924 7.924 8.305 -0.381 25092
161 1 2 . 1 1 48 48 ARG N N 48 126.777 126.777 129.172 -2.395 25092
162 1 2 . 1 1 48 48 ARG H H 48 8.675 8.675 8.661 0.014 25092
163 1 2 . 1 1 49 49 LYS N N 49 124.091 124.091 122.027 2.064 25092
164 1 2 . 1 1 49 49 LYS H H 49 8.574 8.574 8.589 -0.015 25092
165 1 3 . 1 1 2 2 ILE N N 2 121.346 121.346 121.789 -0.443 25092
166 1 3 . 1 1 2 2 ILE H H 2 8.707 8.707 8.155 0.552 25092
167 1 3 . 1 1 3 3 HIS N N 3 125.254 125.254 124.250 1.004 25092
168 1 3 . 1 1 3 3 HIS H H 3 9.080 9.080 8.344 0.736 25092
169 1 3 . 1 1 4 4 SER N N 4 118.107 118.107 119.544 -1.437 25092
170 1 3 . 1 1 4 4 SER H H 4 8.946 8.946 8.597 0.349 25092
171 1 3 . 1 1 5 5 SER N N 5 114.278 114.278 118.605 -4.327 25092
172 1 3 . 1 1 5 5 SER H H 5 8.753 8.753 8.414 0.339 25092
173 1 3 . 1 1 6 6 VAL N N 6 120.995 120.995 123.710 -2.715 25092
174 1 3 . 1 1 6 6 VAL H H 6 8.270 8.270 8.710 -0.440 25092
175 1 3 . 1 1 7 7 LYS N N 7 128.801 128.801 128.500 0.301 25092
176 1 3 . 1 1 7 7 LYS H H 7 9.202 9.202 8.425 0.777 25092
177 1 3 . 1 1 8 8 ARG N N 8 120.582 120.582 120.979 -0.397 25092
178 1 3 . 1 1 8 8 ARG H H 8 8.446 8.446 8.518 -0.072 25092
179 1 3 . 1 1 9 9 TRP N N 9 131.711 131.711 130.414 1.297 25092
180 1 3 . 1 1 9 9 TRP H H 9 8.969 8.969 8.810 0.159 25092
181 1 3 . 1 1 14 14 ALA N N 14 124.141 124.141 124.925 -0.784 25092
182 1 3 . 1 1 14 14 ALA H H 14 9.341 9.341 8.667 0.674 25092
183 1 3 . 1 1 15 15 VAL N N 15 115.416 115.416 121.847 -6.431 25092
184 1 3 . 1 1 15 15 VAL H H 15 8.516 8.516 8.577 -0.061 25092
185 1 3 . 1 1 17 17 ILE N N 17 122.124 122.124 126.315 -4.191 25092
186 1 3 . 1 1 17 17 ILE H H 17 8.069 8.069 8.183 -0.114 25092
187 1 3 . 1 1 19 19 ALA N N 19 130.051 130.051 128.838 1.213 25092
188 1 3 . 1 1 19 19 ALA H H 19 9.513 9.513 8.582 0.931 25092
189 1 3 . 1 1 20 20 THR N N 20 108.945 108.945 112.100 -3.155 25092
190 1 3 . 1 1 20 20 THR H H 20 8.576 8.576 8.263 0.313 25092
191 1 3 . 1 1 21 21 LEU N N 21 121.150 121.150 122.729 -1.579 25092
192 1 3 . 1 1 21 21 LEU H H 21 7.105 7.105 7.373 -0.268 25092
193 1 3 . 1 1 22 22 MET N N 22 117.925 117.925 118.566 -0.641 25092
194 1 3 . 1 1 22 22 MET H H 22 7.601 7.601 8.217 -0.616 25092
195 1 3 . 1 1 23 23 GLN N N 23 116.324 116.324 117.955 -1.631 25092
196 1 3 . 1 1 23 23 GLN H H 23 7.997 7.997 7.924 0.073 25092
197 1 3 . 1 1 24 24 ALA N N 24 122.090 122.090 122.103 -0.013 25092
198 1 3 . 1 1 24 24 ALA H H 24 7.711 7.711 7.502 0.209 25092
199 1 3 . 1 1 25 25 LEU N N 25 115.349 115.349 117.173 -1.824 25092
200 1 3 . 1 1 25 25 LEU H H 25 7.493 7.493 8.108 -0.615 25092
201 1 3 . 1 1 26 26 ASN N N 26 118.502 118.502 116.071 2.431 25092
202 1 3 . 1 1 26 26 ASN H H 26 7.967 7.967 7.497 0.470 25092
203 1 3 . 1 1 27 27 LEU N N 27 119.031 119.031 115.179 3.852 25092
204 1 3 . 1 1 27 27 LEU H H 27 8.216 8.216 8.170 0.046 25092
205 1 3 . 1 1 28 28 ASN N N 28 120.652 120.652 118.230 2.422 25092
206 1 3 . 1 1 28 28 ASN H H 28 8.767 8.767 8.589 0.178 25092
207 1 3 . 1 1 29 29 ILE N N 29 120.521 120.521 121.118 -0.597 25092
208 1 3 . 1 1 29 29 ILE H H 29 8.518 8.518 8.343 0.175 25092
209 1 3 . 1 1 30 30 ASP N N 30 121.678 121.678 123.843 -2.165 25092
210 1 3 . 1 1 30 30 ASP H H 30 9.108 9.108 8.609 0.499 25092
211 1 3 . 1 1 31 31 ASP N N 31 121.847 121.847 119.926 1.921 25092
212 1 3 . 1 1 31 31 ASP H H 31 8.091 8.091 7.852 0.239 25092
213 1 3 . 1 1 32 32 GLU N N 32 121.021 121.021 124.491 -3.470 25092
214 1 3 . 1 1 32 32 GLU H H 32 8.664 8.664 8.753 -0.089 25092
215 1 3 . 1 1 33 33 VAL N N 33 115.250 115.250 120.041 -4.791 25092
216 1 3 . 1 1 33 33 VAL H H 33 8.483 8.483 8.286 0.197 25092
217 1 3 . 1 1 34 34 LYS N N 34 122.218 122.218 126.736 -4.518 25092
218 1 3 . 1 1 34 34 LYS H H 34 8.962 8.962 8.812 0.150 25092
219 1 3 . 1 1 35 35 ILE N N 35 124.281 124.281 129.008 -4.727 25092
220 1 3 . 1 1 35 35 ILE H H 35 8.821 8.821 8.284 0.537 25092
221 1 3 . 1 1 36 36 ASP N N 36 126.160 126.160 129.078 -2.918 25092
222 1 3 . 1 1 36 36 ASP H H 36 9.002 9.002 8.375 0.627 25092
223 1 3 . 1 1 37 37 LEU N N 37 123.524 123.524 123.602 -0.078 25092
224 1 3 . 1 1 37 37 LEU H H 37 8.642 8.642 8.564 0.078 25092
225 1 3 . 1 1 38 38 VAL N N 38 126.792 126.792 125.390 1.402 25092
226 1 3 . 1 1 38 38 VAL H H 38 8.773 8.773 8.300 0.473 25092
227 1 3 . 1 1 39 39 ASP N N 39 127.349 127.349 127.805 -0.456 25092
228 1 3 . 1 1 39 39 ASP H H 39 9.168 9.168 9.193 -0.025 25092
229 1 3 . 1 1 40 40 GLY N N 40 103.109 103.109 104.617 -1.508 25092
230 1 3 . 1 1 40 40 GLY H H 40 8.431 8.431 8.365 0.066 25092
231 1 3 . 1 1 41 41 LYS N N 41 117.131 117.131 119.932 -2.801 25092
232 1 3 . 1 1 41 41 LYS H H 41 7.687 7.687 7.685 0.002 25092
233 1 3 . 1 1 42 42 LEU N N 42 119.995 119.995 122.796 -2.801 25092
234 1 3 . 1 1 42 42 LEU H H 42 8.598 8.598 8.583 0.015 25092
235 1 3 . 1 1 43 43 ILE N N 43 123.912 123.912 126.329 -2.417 25092
236 1 3 . 1 1 43 43 ILE H H 43 9.096 9.096 8.891 0.205 25092
237 1 3 . 1 1 44 44 ILE N N 44 126.851 126.851 129.069 -2.218 25092
238 1 3 . 1 1 44 44 ILE H H 44 9.445 9.445 8.459 0.986 25092
239 1 3 . 1 1 45 45 GLU N N 45 127.013 127.013 129.171 -2.158 25092
240 1 3 . 1 1 45 45 GLU H H 45 8.975 8.975 8.534 0.441 25092
241 1 3 . 1 1 47 47 VAL N N 47 124.329 124.329 125.455 -1.126 25092
242 1 3 . 1 1 47 47 VAL H H 47 7.924 7.924 8.760 -0.836 25092
243 1 3 . 1 1 48 48 ARG N N 48 126.777 126.777 127.235 -0.458 25092
244 1 3 . 1 1 48 48 ARG H H 48 8.675 8.675 8.301 0.374 25092
245 1 3 . 1 1 49 49 LYS N N 49 124.091 124.091 127.024 -2.933 25092
246 1 3 . 1 1 49 49 LYS H H 49 8.574 8.574 8.476 0.098 25092
247 1 4 . 1 1 2 2 ILE N N 2 121.346 121.346 121.214 0.132 25092
248 1 4 . 1 1 2 2 ILE H H 2 8.707 8.707 8.004 0.703 25092
249 1 4 . 1 1 3 3 HIS N N 3 125.254 125.254 122.797 2.457 25092
250 1 4 . 1 1 3 3 HIS H H 3 9.080 9.080 8.279 0.801 25092
251 1 4 . 1 1 4 4 SER N N 4 118.107 118.107 117.766 0.341 25092
252 1 4 . 1 1 4 4 SER H H 4 8.946 8.946 8.547 0.399 25092
253 1 4 . 1 1 5 5 SER N N 5 114.278 114.278 117.349 -3.071 25092
254 1 4 . 1 1 5 5 SER H H 5 8.753 8.753 8.335 0.418 25092
255 1 4 . 1 1 6 6 VAL N N 6 120.995 120.995 122.457 -1.462 25092
256 1 4 . 1 1 6 6 VAL H H 6 8.270 8.270 8.655 -0.385 25092
257 1 4 . 1 1 7 7 LYS N N 7 128.801 128.801 128.280 0.521 25092
258 1 4 . 1 1 7 7 LYS H H 7 9.202 9.202 8.301 0.901 25092
259 1 4 . 1 1 8 8 ARG N N 8 120.582 120.582 121.482 -0.900 25092
260 1 4 . 1 1 8 8 ARG H H 8 8.446 8.446 8.579 -0.133 25092
261 1 4 . 1 1 9 9 TRP N N 9 131.711 131.711 130.312 1.399 25092
262 1 4 . 1 1 9 9 TRP H H 9 8.969 8.969 8.538 0.431 25092
263 1 4 . 1 1 14 14 ALA N N 14 124.141 124.141 124.644 -0.503 25092
264 1 4 . 1 1 14 14 ALA H H 14 9.341 9.341 8.785 0.556 25092
265 1 4 . 1 1 15 15 VAL N N 15 115.416 115.416 121.206 -5.790 25092
266 1 4 . 1 1 15 15 VAL H H 15 8.516 8.516 8.500 0.016 25092
267 1 4 . 1 1 17 17 ILE N N 17 122.124 122.124 125.919 -3.795 25092
268 1 4 . 1 1 17 17 ILE H H 17 8.069 8.069 8.378 -0.309 25092
269 1 4 . 1 1 19 19 ALA N N 19 130.051 130.051 124.434 5.617 25092
270 1 4 . 1 1 19 19 ALA H H 19 9.513 9.513 8.585 0.928 25092
271 1 4 . 1 1 20 20 THR N N 20 108.945 108.945 115.393 -6.448 25092
272 1 4 . 1 1 20 20 THR H H 20 8.576 8.576 8.183 0.393 25092
273 1 4 . 1 1 21 21 LEU N N 21 121.150 121.150 121.694 -0.544 25092
274 1 4 . 1 1 21 21 LEU H H 21 7.105 7.105 7.663 -0.558 25092
275 1 4 . 1 1 22 22 MET N N 22 117.925 117.925 118.198 -0.273 25092
276 1 4 . 1 1 22 22 MET H H 22 7.601 7.601 7.546 0.055 25092
277 1 4 . 1 1 23 23 GLN N N 23 116.324 116.324 117.988 -1.664 25092
278 1 4 . 1 1 23 23 GLN H H 23 7.997 7.997 8.124 -0.127 25092
279 1 4 . 1 1 24 24 ALA N N 24 122.090 122.090 122.178 -0.088 25092
280 1 4 . 1 1 24 24 ALA H H 24 7.711 7.711 7.572 0.139 25092
281 1 4 . 1 1 25 25 LEU N N 25 115.349 115.349 116.233 -0.884 25092
282 1 4 . 1 1 25 25 LEU H H 25 7.493 7.493 7.503 -0.011 25092
283 1 4 . 1 1 26 26 ASN N N 26 118.502 118.502 116.614 1.888 25092
284 1 4 . 1 1 26 26 ASN H H 26 7.967 7.967 7.610 0.357 25092
285 1 4 . 1 1 27 27 LEU N N 27 119.031 119.031 114.038 4.993 25092
286 1 4 . 1 1 27 27 LEU H H 27 8.216 8.216 8.167 0.049 25092
287 1 4 . 1 1 28 28 ASN N N 28 120.652 120.652 118.078 2.574 25092
288 1 4 . 1 1 28 28 ASN H H 28 8.767 8.767 8.690 0.077 25092
289 1 4 . 1 1 29 29 ILE N N 29 120.521 120.521 121.012 -0.491 25092
290 1 4 . 1 1 29 29 ILE H H 29 8.518 8.518 8.479 0.039 25092
291 1 4 . 1 1 30 30 ASP N N 30 121.678 121.678 122.298 -0.620 25092
292 1 4 . 1 1 30 30 ASP H H 30 9.108 9.108 8.559 0.549 25092
293 1 4 . 1 1 31 31 ASP N N 31 121.847 121.847 119.455 2.392 25092
294 1 4 . 1 1 31 31 ASP H H 31 8.091 8.091 7.982 0.109 25092
295 1 4 . 1 1 32 32 GLU N N 32 121.021 121.021 123.783 -2.762 25092
296 1 4 . 1 1 32 32 GLU H H 32 8.664 8.664 8.707 -0.043 25092
297 1 4 . 1 1 33 33 VAL N N 33 115.250 115.250 119.623 -4.373 25092
298 1 4 . 1 1 33 33 VAL H H 33 8.483 8.483 8.057 0.426 25092
299 1 4 . 1 1 34 34 LYS N N 34 122.218 122.218 125.271 -3.053 25092
300 1 4 . 1 1 34 34 LYS H H 34 8.962 8.962 8.555 0.407 25092
301 1 4 . 1 1 35 35 ILE N N 35 124.281 124.281 125.915 -1.634 25092
302 1 4 . 1 1 35 35 ILE H H 35 8.821 8.821 8.532 0.289 25092
303 1 4 . 1 1 36 36 ASP N N 36 126.160 126.160 128.879 -2.719 25092
304 1 4 . 1 1 36 36 ASP H H 36 9.002 9.002 8.622 0.380 25092
305 1 4 . 1 1 37 37 LEU N N 37 123.524 123.524 122.764 0.760 25092
306 1 4 . 1 1 37 37 LEU H H 37 8.642 8.642 8.597 0.045 25092
307 1 4 . 1 1 38 38 VAL N N 38 126.792 126.792 121.408 5.384 25092
308 1 4 . 1 1 38 38 VAL H H 38 8.773 8.773 7.751 1.022 25092
309 1 4 . 1 1 39 39 ASP N N 39 127.349 127.349 124.731 2.618 25092
310 1 4 . 1 1 39 39 ASP H H 39 9.168 9.168 8.992 0.176 25092
311 1 4 . 1 1 40 40 GLY N N 40 103.109 103.109 104.015 -0.906 25092
312 1 4 . 1 1 40 40 GLY H H 40 8.431 8.431 7.712 0.719 25092
313 1 4 . 1 1 41 41 LYS N N 41 117.131 117.131 118.409 -1.278 25092
314 1 4 . 1 1 41 41 LYS H H 41 7.687 7.687 7.732 -0.045 25092
315 1 4 . 1 1 42 42 LEU N N 42 119.995 119.995 121.830 -1.835 25092
316 1 4 . 1 1 42 42 LEU H H 42 8.598 8.598 8.560 0.038 25092
317 1 4 . 1 1 43 43 ILE N N 43 123.912 123.912 126.487 -2.575 25092
318 1 4 . 1 1 43 43 ILE H H 43 9.096 9.096 8.834 0.262 25092
319 1 4 . 1 1 44 44 ILE N N 44 126.851 126.851 129.134 -2.283 25092
320 1 4 . 1 1 44 44 ILE H H 44 9.445 9.445 8.425 1.020 25092
321 1 4 . 1 1 45 45 GLU N N 45 127.013 127.013 127.659 -0.646 25092
322 1 4 . 1 1 45 45 GLU H H 45 8.975 8.975 8.439 0.536 25092
323 1 4 . 1 1 47 47 VAL N N 47 124.329 124.329 114.789 9.540 25092
324 1 4 . 1 1 47 47 VAL H H 47 7.924 7.924 7.989 -0.065 25092
325 1 4 . 1 1 48 48 ARG N N 48 126.777 126.777 123.629 3.148 25092
326 1 4 . 1 1 48 48 ARG H H 48 8.675 8.675 8.507 0.168 25092
327 1 4 . 1 1 49 49 LYS N N 49 124.091 124.091 127.274 -3.183 25092
328 1 4 . 1 1 49 49 LYS H H 49 8.574 8.574 8.663 -0.089 25092
329 1 5 . 1 1 2 2 ILE N N 2 121.346 121.346 122.225 -0.879 25092
330 1 5 . 1 1 2 2 ILE H H 2 8.707 8.707 8.228 0.479 25092
331 1 5 . 1 1 3 3 HIS N N 3 125.254 125.254 127.226 -1.972 25092
332 1 5 . 1 1 3 3 HIS H H 3 9.080 9.080 8.748 0.332 25092
333 1 5 . 1 1 4 4 SER N N 4 118.107 118.107 120.031 -1.924 25092
334 1 5 . 1 1 4 4 SER H H 4 8.946 8.946 8.413 0.533 25092
335 1 5 . 1 1 5 5 SER N N 5 114.278 114.278 119.140 -4.862 25092
336 1 5 . 1 1 5 5 SER H H 5 8.753 8.753 8.430 0.323 25092
337 1 5 . 1 1 6 6 VAL N N 6 120.995 120.995 122.404 -1.409 25092
338 1 5 . 1 1 6 6 VAL H H 6 8.270 8.270 8.523 -0.253 25092
339 1 5 . 1 1 7 7 LYS N N 7 128.801 128.801 126.396 2.405 25092
340 1 5 . 1 1 7 7 LYS H H 7 9.202 9.202 8.536 0.666 25092
341 1 5 . 1 1 8 8 ARG N N 8 120.582 120.582 120.728 -0.146 25092
342 1 5 . 1 1 8 8 ARG H H 8 8.446 8.446 8.523 -0.077 25092
343 1 5 . 1 1 9 9 TRP N N 9 131.711 131.711 130.496 1.215 25092
344 1 5 . 1 1 9 9 TRP H H 9 8.969 8.969 8.552 0.417 25092
345 1 5 . 1 1 14 14 ALA N N 14 124.141 124.141 121.733 2.408 25092
346 1 5 . 1 1 14 14 ALA H H 14 9.341 9.341 8.240 1.101 25092
347 1 5 . 1 1 15 15 VAL N N 15 115.416 115.416 122.197 -6.781 25092
348 1 5 . 1 1 15 15 VAL H H 15 8.516 8.516 8.575 -0.059 25092
349 1 5 . 1 1 17 17 ILE N N 17 122.124 122.124 125.895 -3.771 25092
350 1 5 . 1 1 17 17 ILE H H 17 8.069 8.069 8.341 -0.272 25092
351 1 5 . 1 1 19 19 ALA N N 19 130.051 130.051 128.009 2.042 25092
352 1 5 . 1 1 19 19 ALA H H 19 9.513 9.513 8.577 0.936 25092
353 1 5 . 1 1 20 20 THR N N 20 108.945 108.945 113.020 -4.075 25092
354 1 5 . 1 1 20 20 THR H H 20 8.576 8.576 8.182 0.394 25092
355 1 5 . 1 1 21 21 LEU N N 21 121.150 121.150 122.204 -1.054 25092
356 1 5 . 1 1 21 21 LEU H H 21 7.105 7.105 7.741 -0.636 25092
357 1 5 . 1 1 22 22 MET N N 22 117.925 117.925 117.393 0.532 25092
358 1 5 . 1 1 22 22 MET H H 22 7.601 7.601 7.468 0.133 25092
359 1 5 . 1 1 23 23 GLN N N 23 116.324 116.324 117.333 -1.009 25092
360 1 5 . 1 1 23 23 GLN H H 23 7.997 7.997 7.826 0.171 25092
361 1 5 . 1 1 24 24 ALA N N 24 122.090 122.090 121.887 0.203 25092
362 1 5 . 1 1 24 24 ALA H H 24 7.711 7.711 7.556 0.155 25092
363 1 5 . 1 1 25 25 LEU N N 25 115.349 115.349 116.583 -1.234 25092
364 1 5 . 1 1 25 25 LEU H H 25 7.493 7.493 7.322 0.171 25092
365 1 5 . 1 1 26 26 ASN N N 26 118.502 118.502 116.341 2.161 25092
366 1 5 . 1 1 26 26 ASN H H 26 7.967 7.967 7.528 0.439 25092
367 1 5 . 1 1 27 27 LEU N N 27 119.031 119.031 115.823 3.208 25092
368 1 5 . 1 1 27 27 LEU H H 27 8.216 8.216 7.439 0.777 25092
369 1 5 . 1 1 28 28 ASN N N 28 120.652 120.652 117.372 3.280 25092
370 1 5 . 1 1 28 28 ASN H H 28 8.767 8.767 8.314 0.453 25092
371 1 5 . 1 1 29 29 ILE N N 29 120.521 120.521 121.029 -0.508 25092
372 1 5 . 1 1 29 29 ILE H H 29 8.518 8.518 8.424 0.094 25092
373 1 5 . 1 1 30 30 ASP N N 30 121.678 121.678 121.969 -0.291 25092
374 1 5 . 1 1 30 30 ASP H H 30 9.108 9.108 8.608 0.500 25092
375 1 5 . 1 1 31 31 ASP N N 31 121.847 121.847 119.506 2.341 25092
376 1 5 . 1 1 31 31 ASP H H 31 8.091 8.091 7.793 0.298 25092
377 1 5 . 1 1 32 32 GLU N N 32 121.021 121.021 118.441 2.580 25092
378 1 5 . 1 1 32 32 GLU H H 32 8.664 8.664 8.461 0.203 25092
379 1 5 . 1 1 33 33 VAL N N 33 115.250 115.250 116.379 -1.129 25092
380 1 5 . 1 1 33 33 VAL H H 33 8.483 8.483 8.512 -0.029 25092
381 1 5 . 1 1 34 34 LYS N N 34 122.218 122.218 125.950 -3.732 25092
382 1 5 . 1 1 34 34 LYS H H 34 8.962 8.962 8.729 0.233 25092
383 1 5 . 1 1 35 35 ILE N N 35 124.281 124.281 129.171 -4.890 25092
384 1 5 . 1 1 35 35 ILE H H 35 8.821 8.821 8.342 0.479 25092
385 1 5 . 1 1 36 36 ASP N N 36 126.160 126.160 129.651 -3.491 25092
386 1 5 . 1 1 36 36 ASP H H 36 9.002 9.002 8.713 0.289 25092
387 1 5 . 1 1 37 37 LEU N N 37 123.524 123.524 127.035 -3.511 25092
388 1 5 . 1 1 37 37 LEU H H 37 8.642 8.642 8.559 0.083 25092
389 1 5 . 1 1 38 38 VAL N N 38 126.792 126.792 125.636 1.156 25092
390 1 5 . 1 1 38 38 VAL H H 38 8.773 8.773 7.703 1.070 25092
391 1 5 . 1 1 39 39 ASP N N 39 127.349 127.349 126.800 0.549 25092
392 1 5 . 1 1 39 39 ASP H H 39 9.168 9.168 9.169 -0.001 25092
393 1 5 . 1 1 40 40 GLY N N 40 103.109 103.109 102.365 0.744 25092
394 1 5 . 1 1 40 40 GLY H H 40 8.431 8.431 8.413 0.018 25092
395 1 5 . 1 1 41 41 LYS N N 41 117.131 117.131 120.272 -3.141 25092
396 1 5 . 1 1 41 41 LYS H H 41 7.687 7.687 7.751 -0.064 25092
397 1 5 . 1 1 42 42 LEU N N 42 119.995 119.995 122.926 -2.931 25092
398 1 5 . 1 1 42 42 LEU H H 42 8.598 8.598 8.557 0.041 25092
399 1 5 . 1 1 43 43 ILE N N 43 123.912 123.912 126.229 -2.317 25092
400 1 5 . 1 1 43 43 ILE H H 43 9.096 9.096 8.741 0.355 25092
401 1 5 . 1 1 44 44 ILE N N 44 126.851 126.851 129.965 -3.114 25092
402 1 5 . 1 1 44 44 ILE H H 44 9.445 9.445 8.150 1.295 25092
403 1 5 . 1 1 45 45 GLU N N 45 127.013 127.013 130.138 -3.125 25092
404 1 5 . 1 1 45 45 GLU H H 45 8.975 8.975 8.563 0.412 25092
405 1 5 . 1 1 47 47 VAL N N 47 124.329 124.329 123.129 1.200 25092
406 1 5 . 1 1 47 47 VAL H H 47 7.924 7.924 8.282 -0.358 25092
407 1 5 . 1 1 48 48 ARG N N 48 126.777 126.777 128.177 -1.400 25092
408 1 5 . 1 1 48 48 ARG H H 48 8.675 8.675 8.196 0.479 25092
409 1 5 . 1 1 49 49 LYS N N 49 124.091 124.091 125.352 -1.261 25092
410 1 5 . 1 1 49 49 LYS H H 49 8.574 8.574 8.563 0.011 25092
411 1 6 . 1 1 2 2 ILE N N 2 121.346 121.346 122.082 -0.736 25092
412 1 6 . 1 1 2 2 ILE H H 2 8.707 8.707 7.949 0.758 25092
413 1 6 . 1 1 3 3 HIS N N 3 125.254 125.254 124.408 0.846 25092
414 1 6 . 1 1 3 3 HIS H H 3 9.080 9.080 8.633 0.447 25092
415 1 6 . 1 1 4 4 SER N N 4 118.107 118.107 119.996 -1.889 25092
416 1 6 . 1 1 4 4 SER H H 4 8.946 8.946 8.415 0.531 25092
417 1 6 . 1 1 5 5 SER N N 5 114.278 114.278 117.976 -3.698 25092
418 1 6 . 1 1 5 5 SER H H 5 8.753 8.753 8.340 0.413 25092
419 1 6 . 1 1 6 6 VAL N N 6 120.995 120.995 123.838 -2.843 25092
420 1 6 . 1 1 6 6 VAL H H 6 8.270 8.270 8.656 -0.386 25092
421 1 6 . 1 1 7 7 LYS N N 7 128.801 128.801 128.244 0.557 25092
422 1 6 . 1 1 7 7 LYS H H 7 9.202 9.202 8.147 1.055 25092
423 1 6 . 1 1 8 8 ARG N N 8 120.582 120.582 121.024 -0.442 25092
424 1 6 . 1 1 8 8 ARG H H 8 8.446 8.446 8.519 -0.073 25092
425 1 6 . 1 1 9 9 TRP N N 9 131.711 131.711 129.724 1.987 25092
426 1 6 . 1 1 9 9 TRP H H 9 8.969 8.969 8.276 0.693 25092
427 1 6 . 1 1 14 14 ALA N N 14 124.141 124.141 125.243 -1.102 25092
428 1 6 . 1 1 14 14 ALA H H 14 9.341 9.341 8.923 0.418 25092
429 1 6 . 1 1 15 15 VAL N N 15 115.416 115.416 122.511 -7.095 25092
430 1 6 . 1 1 15 15 VAL H H 15 8.516 8.516 8.643 -0.127 25092
431 1 6 . 1 1 17 17 ILE N N 17 122.124 122.124 124.127 -2.003 25092
432 1 6 . 1 1 17 17 ILE H H 17 8.069 8.069 8.581 -0.512 25092
433 1 6 . 1 1 19 19 ALA N N 19 130.051 130.051 126.978 3.073 25092
434 1 6 . 1 1 19 19 ALA H H 19 9.513 9.513 8.609 0.904 25092
435 1 6 . 1 1 20 20 THR N N 20 108.945 108.945 111.686 -2.741 25092
436 1 6 . 1 1 20 20 THR H H 20 8.576 8.576 8.130 0.446 25092
437 1 6 . 1 1 21 21 LEU N N 21 121.150 121.150 122.187 -1.037 25092
438 1 6 . 1 1 21 21 LEU H H 21 7.105 7.105 7.804 -0.699 25092
439 1 6 . 1 1 22 22 MET N N 22 117.925 117.925 117.706 0.219 25092
440 1 6 . 1 1 22 22 MET H H 22 7.601 7.601 7.326 0.275 25092
441 1 6 . 1 1 23 23 GLN N N 23 116.324 116.324 117.406 -1.082 25092
442 1 6 . 1 1 23 23 GLN H H 23 7.997 7.997 8.001 -0.004 25092
443 1 6 . 1 1 24 24 ALA N N 24 122.090 122.090 121.943 0.147 25092
444 1 6 . 1 1 24 24 ALA H H 24 7.711 7.711 7.318 0.393 25092
445 1 6 . 1 1 25 25 LEU N N 25 115.349 115.349 117.224 -1.875 25092
446 1 6 . 1 1 25 25 LEU H H 25 7.493 7.493 7.653 -0.160 25092
447 1 6 . 1 1 26 26 ASN N N 26 118.502 118.502 116.887 1.615 25092
448 1 6 . 1 1 26 26 ASN H H 26 7.967 7.967 7.932 0.035 25092
449 1 6 . 1 1 27 27 LEU N N 27 119.031 119.031 115.464 3.567 25092
450 1 6 . 1 1 27 27 LEU H H 27 8.216 8.216 7.787 0.429 25092
451 1 6 . 1 1 28 28 ASN N N 28 120.652 120.652 119.162 1.490 25092
452 1 6 . 1 1 28 28 ASN H H 28 8.767 8.767 8.683 0.084 25092
453 1 6 . 1 1 29 29 ILE N N 29 120.521 120.521 121.241 -0.720 25092
454 1 6 . 1 1 29 29 ILE H H 29 8.518 8.518 8.383 0.135 25092
455 1 6 . 1 1 30 30 ASP N N 30 121.678 121.678 122.504 -0.826 25092
456 1 6 . 1 1 30 30 ASP H H 30 9.108 9.108 8.605 0.503 25092
457 1 6 . 1 1 31 31 ASP N N 31 121.847 121.847 119.257 2.590 25092
458 1 6 . 1 1 31 31 ASP H H 31 8.091 8.091 7.740 0.351 25092
459 1 6 . 1 1 32 32 GLU N N 32 121.021 121.021 119.440 1.581 25092
460 1 6 . 1 1 32 32 GLU H H 32 8.664 8.664 8.514 0.150 25092
461 1 6 . 1 1 33 33 VAL N N 33 115.250 115.250 117.475 -2.225 25092
462 1 6 . 1 1 33 33 VAL H H 33 8.483 8.483 8.540 -0.057 25092
463 1 6 . 1 1 34 34 LYS N N 34 122.218 122.218 125.683 -3.465 25092
464 1 6 . 1 1 34 34 LYS H H 34 8.962 8.962 8.580 0.382 25092
465 1 6 . 1 1 35 35 ILE N N 35 124.281 124.281 128.263 -3.982 25092
466 1 6 . 1 1 35 35 ILE H H 35 8.821 8.821 8.327 0.494 25092
467 1 6 . 1 1 36 36 ASP N N 36 126.160 126.160 129.277 -3.117 25092
468 1 6 . 1 1 36 36 ASP H H 36 9.002 9.002 8.885 0.117 25092
469 1 6 . 1 1 37 37 LEU N N 37 123.524 123.524 123.363 0.161 25092
470 1 6 . 1 1 37 37 LEU H H 37 8.642 8.642 8.331 0.311 25092
471 1 6 . 1 1 38 38 VAL N N 38 126.792 126.792 127.229 -0.437 25092
472 1 6 . 1 1 38 38 VAL H H 38 8.773 8.773 8.212 0.561 25092
473 1 6 . 1 1 39 39 ASP N N 39 127.349 127.349 126.311 1.038 25092
474 1 6 . 1 1 39 39 ASP H H 39 9.168 9.168 9.107 0.061 25092
475 1 6 . 1 1 40 40 GLY N N 40 103.109 103.109 101.766 1.343 25092
476 1 6 . 1 1 40 40 GLY H H 40 8.431 8.431 8.230 0.201 25092
477 1 6 . 1 1 41 41 LYS N N 41 117.131 117.131 120.631 -3.500 25092
478 1 6 . 1 1 41 41 LYS H H 41 7.687 7.687 7.715 -0.028 25092
479 1 6 . 1 1 42 42 LEU N N 42 119.995 119.995 124.088 -4.093 25092
480 1 6 . 1 1 42 42 LEU H H 42 8.598 8.598 8.607 -0.009 25092
481 1 6 . 1 1 43 43 ILE N N 43 123.912 123.912 126.706 -2.794 25092
482 1 6 . 1 1 43 43 ILE H H 43 9.096 9.096 8.981 0.115 25092
483 1 6 . 1 1 44 44 ILE N N 44 126.851 126.851 129.667 -2.816 25092
484 1 6 . 1 1 44 44 ILE H H 44 9.445 9.445 8.164 1.281 25092
485 1 6 . 1 1 45 45 GLU N N 45 127.013 127.013 129.903 -2.890 25092
486 1 6 . 1 1 45 45 GLU H H 45 8.975 8.975 8.663 0.312 25092
487 1 6 . 1 1 47 47 VAL N N 47 124.329 124.329 125.250 -0.921 25092
488 1 6 . 1 1 47 47 VAL H H 47 7.924 7.924 8.077 -0.153 25092
489 1 6 . 1 1 48 48 ARG N N 48 126.777 126.777 128.975 -2.198 25092
490 1 6 . 1 1 48 48 ARG H H 48 8.675 8.675 8.198 0.477 25092
491 1 6 . 1 1 49 49 LYS N N 49 124.091 124.091 122.985 1.106 25092
492 1 6 . 1 1 49 49 LYS H H 49 8.574 8.574 8.596 -0.022 25092
493 1 7 . 1 1 2 2 ILE N N 2 121.346 121.346 122.175 -0.829 25092
494 1 7 . 1 1 2 2 ILE H H 2 8.707 8.707 8.360 0.347 25092
495 1 7 . 1 1 3 3 HIS N N 3 125.254 125.254 128.615 -3.361 25092
496 1 7 . 1 1 3 3 HIS H H 3 9.080 9.080 8.846 0.234 25092
497 1 7 . 1 1 4 4 SER N N 4 118.107 118.107 120.958 -2.851 25092
498 1 7 . 1 1 4 4 SER H H 4 8.946 8.946 8.227 0.719 25092
499 1 7 . 1 1 5 5 SER N N 5 114.278 114.278 118.884 -4.606 25092
500 1 7 . 1 1 5 5 SER H H 5 8.753 8.753 8.393 0.360 25092
501 1 7 . 1 1 6 6 VAL N N 6 120.995 120.995 123.924 -2.929 25092
502 1 7 . 1 1 6 6 VAL H H 6 8.270 8.270 8.571 -0.301 25092
503 1 7 . 1 1 7 7 LYS N N 7 128.801 128.801 128.487 0.314 25092
504 1 7 . 1 1 7 7 LYS H H 7 9.202 9.202 8.223 0.979 25092
505 1 7 . 1 1 8 8 ARG N N 8 120.582 120.582 121.923 -1.341 25092
506 1 7 . 1 1 8 8 ARG H H 8 8.446 8.446 8.535 -0.089 25092
507 1 7 . 1 1 9 9 TRP N N 9 131.711 131.711 129.604 2.107 25092
508 1 7 . 1 1 9 9 TRP H H 9 8.969 8.969 8.259 0.710 25092
509 1 7 . 1 1 14 14 ALA N N 14 124.141 124.141 125.859 -1.718 25092
510 1 7 . 1 1 14 14 ALA H H 14 9.341 9.341 8.881 0.460 25092
511 1 7 . 1 1 15 15 VAL N N 15 115.416 115.416 123.049 -7.633 25092
512 1 7 . 1 1 15 15 VAL H H 15 8.516 8.516 8.575 -0.059 25092
513 1 7 . 1 1 17 17 ILE N N 17 122.124 122.124 123.596 -1.472 25092
514 1 7 . 1 1 17 17 ILE H H 17 8.069 8.069 8.401 -0.332 25092
515 1 7 . 1 1 19 19 ALA N N 19 130.051 130.051 125.575 4.476 25092
516 1 7 . 1 1 19 19 ALA H H 19 9.513 9.513 8.595 0.918 25092
517 1 7 . 1 1 20 20 THR N N 20 108.945 108.945 112.275 -3.330 25092
518 1 7 . 1 1 20 20 THR H H 20 8.576 8.576 8.205 0.371 25092
519 1 7 . 1 1 21 21 LEU N N 21 121.150 121.150 122.665 -1.515 25092
520 1 7 . 1 1 21 21 LEU H H 21 7.105 7.105 7.709 -0.604 25092
521 1 7 . 1 1 22 22 MET N N 22 117.925 117.925 119.629 -1.704 25092
522 1 7 . 1 1 22 22 MET H H 22 7.601 7.601 7.518 0.083 25092
523 1 7 . 1 1 23 23 GLN N N 23 116.324 116.324 117.728 -1.404 25092
524 1 7 . 1 1 23 23 GLN H H 23 7.997 7.997 8.158 -0.161 25092
525 1 7 . 1 1 24 24 ALA N N 24 122.090 122.090 122.323 -0.233 25092
526 1 7 . 1 1 24 24 ALA H H 24 7.711 7.711 7.473 0.238 25092
527 1 7 . 1 1 25 25 LEU N N 25 115.349 115.349 117.341 -1.992 25092
528 1 7 . 1 1 25 25 LEU H H 25 7.493 7.493 8.036 -0.543 25092
529 1 7 . 1 1 26 26 ASN N N 26 118.502 118.502 116.924 1.578 25092
530 1 7 . 1 1 26 26 ASN H H 26 7.967 7.967 7.680 0.287 25092
531 1 7 . 1 1 27 27 LEU N N 27 119.031 119.031 114.082 4.949 25092
532 1 7 . 1 1 27 27 LEU H H 27 8.216 8.216 7.891 0.325 25092
533 1 7 . 1 1 28 28 ASN N N 28 120.652 120.652 117.558 3.094 25092
534 1 7 . 1 1 28 28 ASN H H 28 8.767 8.767 8.662 0.105 25092
535 1 7 . 1 1 29 29 ILE N N 29 120.521 120.521 121.499 -0.978 25092
536 1 7 . 1 1 29 29 ILE H H 29 8.518 8.518 8.531 -0.013 25092
537 1 7 . 1 1 30 30 ASP N N 30 121.678 121.678 124.498 -2.820 25092
538 1 7 . 1 1 30 30 ASP H H 30 9.108 9.108 8.663 0.445 25092
539 1 7 . 1 1 31 31 ASP N N 31 121.847 121.847 119.530 2.317 25092
540 1 7 . 1 1 31 31 ASP H H 31 8.091 8.091 7.774 0.317 25092
541 1 7 . 1 1 32 32 GLU N N 32 121.021 121.021 120.515 0.506 25092
542 1 7 . 1 1 32 32 GLU H H 32 8.664 8.664 8.383 0.281 25092
543 1 7 . 1 1 33 33 VAL N N 33 115.250 115.250 117.359 -2.109 25092
544 1 7 . 1 1 33 33 VAL H H 33 8.483 8.483 8.472 0.011 25092
545 1 7 . 1 1 34 34 LYS N N 34 122.218 122.218 125.154 -2.936 25092
546 1 7 . 1 1 34 34 LYS H H 34 8.962 8.962 8.612 0.350 25092
547 1 7 . 1 1 35 35 ILE N N 35 124.281 124.281 128.474 -4.193 25092
548 1 7 . 1 1 35 35 ILE H H 35 8.821 8.821 8.207 0.614 25092
549 1 7 . 1 1 36 36 ASP N N 36 126.160 126.160 128.300 -2.140 25092
550 1 7 . 1 1 36 36 ASP H H 36 9.002 9.002 8.729 0.273 25092
551 1 7 . 1 1 37 37 LEU N N 37 123.524 123.524 123.943 -0.419 25092
552 1 7 . 1 1 37 37 LEU H H 37 8.642 8.642 8.524 0.118 25092
553 1 7 . 1 1 38 38 VAL N N 38 126.792 126.792 127.809 -1.017 25092
554 1 7 . 1 1 38 38 VAL H H 38 8.773 8.773 8.308 0.465 25092
555 1 7 . 1 1 39 39 ASP N N 39 127.349 127.349 129.180 -1.831 25092
556 1 7 . 1 1 39 39 ASP H H 39 9.168 9.168 9.239 -0.071 25092
557 1 7 . 1 1 40 40 GLY N N 40 103.109 103.109 103.282 -0.173 25092
558 1 7 . 1 1 40 40 GLY H H 40 8.431 8.431 8.618 -0.187 25092
559 1 7 . 1 1 41 41 LYS N N 41 117.131 117.131 120.312 -3.181 25092
560 1 7 . 1 1 41 41 LYS H H 41 7.687 7.687 7.411 0.276 25092
561 1 7 . 1 1 42 42 LEU N N 42 119.995 119.995 125.278 -5.283 25092
562 1 7 . 1 1 42 42 LEU H H 42 8.598 8.598 8.668 -0.070 25092
563 1 7 . 1 1 43 43 ILE N N 43 123.912 123.912 127.036 -3.124 25092
564 1 7 . 1 1 43 43 ILE H H 43 9.096 9.096 9.196 -0.100 25092
565 1 7 . 1 1 44 44 ILE N N 44 126.851 126.851 129.471 -2.620 25092
566 1 7 . 1 1 44 44 ILE H H 44 9.445 9.445 8.132 1.313 25092
567 1 7 . 1 1 45 45 GLU N N 45 127.013 127.013 129.999 -2.986 25092
568 1 7 . 1 1 45 45 GLU H H 45 8.975 8.975 8.531 0.444 25092
569 1 7 . 1 1 47 47 VAL N N 47 124.329 124.329 123.897 0.432 25092
570 1 7 . 1 1 47 47 VAL H H 47 7.924 7.924 8.070 -0.146 25092
571 1 7 . 1 1 48 48 ARG N N 48 126.777 126.777 128.413 -1.636 25092
572 1 7 . 1 1 48 48 ARG H H 48 8.675 8.675 7.903 0.772 25092
573 1 7 . 1 1 49 49 LYS N N 49 124.091 124.091 126.796 -2.705 25092
574 1 7 . 1 1 49 49 LYS H H 49 8.574 8.574 8.644 -0.070 25092
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 41 2.914 1.018 2.764 25092
2 1 1 "Average Difference" HA 0 0.000 0.000 0.000 25092
3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25092
4 1 1 "Average Difference" CA 0 0.000 0.000 0.000 25092
5 1 1 "Average Difference" CB 0 0.000 0.000 0.000 25092
6 1 1 "Average Difference" HN 41 0.499 -0.240 0.443 25092
7 1 2 "Average Difference" N 41 2.757 1.098 2.560 25092
8 1 2 "Average Difference" HA 0 0.000 0.000 0.000 25092
9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25092
10 1 2 "Average Difference" CA 0 0.000 0.000 0.000 25092
11 1 2 "Average Difference" CB 0 0.000 0.000 0.000 25092
12 1 2 "Average Difference" HN 41 0.417 -0.205 0.367 25092
13 1 3 "Average Difference" N 41 2.606 1.363 2.249 25092
14 1 3 "Average Difference" HA 0 0.000 0.000 0.000 25092
15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25092
16 1 3 "Average Difference" CA 0 0.000 0.000 0.000 25092
17 1 3 "Average Difference" CB 0 0.000 0.000 0.000 25092
18 1 3 "Average Difference" HN 41 0.438 -0.191 0.399 25092
19 1 4 "Average Difference" N 41 3.120 0.244 3.149 25092
20 1 4 "Average Difference" HA 0 0.000 0.000 0.000 25092
21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25092
22 1 4 "Average Difference" CA 0 0.000 0.000 0.000 25092
23 1 4 "Average Difference" CB 0 0.000 0.000 0.000 25092
24 1 4 "Average Difference" HN 41 0.454 -0.260 0.378 25092
25 1 5 "Average Difference" N 41 2.633 0.925 2.496 25092
26 1 5 "Average Difference" HA 0 0.000 0.000 0.000 25092
27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25092
28 1 5 "Average Difference" CA 0 0.000 0.000 0.000 25092
29 1 5 "Average Difference" CB 0 0.000 0.000 0.000 25092
30 1 5 "Average Difference" HN 41 0.481 -0.283 0.394 25092
31 1 6 "Average Difference" N 41 2.434 0.956 2.266 25092
32 1 6 "Average Difference" HA 0 0.000 0.000 0.000 25092
33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25092
34 1 6 "Average Difference" CA 0 0.000 0.000 0.000 25092
35 1 6 "Average Difference" CB 0 0.000 0.000 0.000 25092
36 1 6 "Average Difference" HN 41 0.460 -0.246 0.393 25092
37 1 7 "Average Difference" N 41 2.822 1.397 2.483 25092
38 1 7 "Average Difference" HA 0 0.000 0.000 0.000 25092
39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25092
40 1 7 "Average Difference" CA 0 0.000 0.000 0.000 25092
41 1 7 "Average Difference" CB 0 0.000 0.000 0.000 25092
42 1 7 "Average Difference" HN 41 0.455 -0.221 0.403 25092
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 25092
_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 ILE N N 2 121.346 121.346 121.975 -0.629 25092
2 1 . 1 1 2 2 ILE H H 2 8.707 8.707 8.136 0.571 25092
3 1 . 1 1 3 3 HIS N N 3 125.254 125.254 125.475 -0.221 25092
4 1 . 1 1 3 3 HIS H H 3 9.080 9.080 8.555 0.525 25092
5 1 . 1 1 4 4 SER N N 4 118.107 118.107 119.572 -1.465 25092
6 1 . 1 1 4 4 SER H H 4 8.946 8.946 8.442 0.504 25092
7 1 . 1 1 5 5 SER N N 5 114.278 114.278 118.479 -4.201 25092
8 1 . 1 1 5 5 SER H H 5 8.753 8.753 8.404 0.349 25092
9 1 . 1 1 6 6 VAL N N 6 120.995 120.995 123.928 -2.933 25092
10 1 . 1 1 6 6 VAL H H 6 8.270 8.270 8.662 -0.392 25092
11 1 . 1 1 7 7 LYS N N 7 128.801 128.801 127.997 0.804 25092
12 1 . 1 1 7 7 LYS H H 7 9.202 9.202 8.244 0.958 25092
13 1 . 1 1 8 8 ARG N N 8 120.582 120.582 121.122 -0.540 25092
14 1 . 1 1 8 8 ARG H H 8 8.446 8.446 8.517 -0.071 25092
15 1 . 1 1 9 9 TRP N N 9 131.711 131.711 130.239 1.472 25092
16 1 . 1 1 9 9 TRP H H 9 8.969 8.969 8.614 0.355 25092
17 1 . 1 1 14 14 ALA N N 14 124.141 124.141 124.990 -0.849 25092
18 1 . 1 1 14 14 ALA H H 14 9.341 9.341 8.603 0.738 25092
19 1 . 1 1 15 15 VAL N N 15 115.416 115.416 122.207 -6.791 25092
20 1 . 1 1 15 15 VAL H H 15 8.516 8.516 8.572 -0.056 25092
21 1 . 1 1 17 17 ILE N N 17 122.124 122.124 125.974 -3.850 25092
22 1 . 1 1 17 17 ILE H H 17 8.069 8.069 8.329 -0.260 25092
23 1 . 1 1 19 19 ALA N N 19 130.051 130.051 126.656 3.395 25092
24 1 . 1 1 19 19 ALA H H 19 9.513 9.513 8.587 0.926 25092
25 1 . 1 1 20 20 THR N N 20 108.945 108.945 113.228 -4.283 25092
26 1 . 1 1 20 20 THR H H 20 8.576 8.576 8.211 0.365 25092
27 1 . 1 1 21 21 LEU N N 21 121.150 121.150 122.207 -1.057 25092
28 1 . 1 1 21 21 LEU H H 21 7.105 7.105 7.689 -0.584 25092
29 1 . 1 1 22 22 MET N N 22 117.925 117.925 118.406 -0.481 25092
30 1 . 1 1 22 22 MET H H 22 7.601 7.601 7.596 0.005 25092
31 1 . 1 1 23 23 GLN N N 23 116.324 116.324 117.808 -1.484 25092
32 1 . 1 1 23 23 GLN H H 23 7.997 7.997 8.068 -0.071 25092
33 1 . 1 1 24 24 ALA N N 24 122.090 122.090 122.054 0.036 25092
34 1 . 1 1 24 24 ALA H H 24 7.711 7.711 7.488 0.223 25092
35 1 . 1 1 25 25 LEU N N 25 115.349 115.349 116.933 -1.584 25092
36 1 . 1 1 25 25 LEU H H 25 7.493 7.493 7.685 -0.192 25092
37 1 . 1 1 26 26 ASN N N 26 118.502 118.502 116.545 1.957 25092
38 1 . 1 1 26 26 ASN H H 26 7.967 7.967 7.636 0.331 25092
39 1 . 1 1 27 27 LEU N N 27 119.031 119.031 114.679 4.352 25092
40 1 . 1 1 27 27 LEU H H 27 8.216 8.216 7.955 0.261 25092
41 1 . 1 1 28 28 ASN N N 28 120.652 120.652 118.072 2.580 25092
42 1 . 1 1 28 28 ASN H H 28 8.767 8.767 8.523 0.244 25092
43 1 . 1 1 29 29 ILE N N 29 120.521 120.521 120.955 -0.434 25092
44 1 . 1 1 29 29 ILE H H 29 8.518 8.518 8.445 0.073 25092
45 1 . 1 1 30 30 ASP N N 30 121.678 121.678 122.780 -1.102 25092
46 1 . 1 1 30 30 ASP H H 30 9.108 9.108 8.612 0.496 25092
47 1 . 1 1 31 31 ASP N N 31 121.847 121.847 119.424 2.423 25092
48 1 . 1 1 31 31 ASP H H 31 8.091 8.091 7.888 0.203 25092
49 1 . 1 1 32 32 GLU N N 32 121.021 121.021 121.068 -0.047 25092
50 1 . 1 1 32 32 GLU H H 32 8.664 8.664 8.543 0.121 25092
51 1 . 1 1 33 33 VAL N N 33 115.250 115.250 118.172 -2.922 25092
52 1 . 1 1 33 33 VAL H H 33 8.483 8.483 8.432 0.051 25092
53 1 . 1 1 34 34 LYS N N 34 122.218 122.218 125.642 -3.424 25092
54 1 . 1 1 34 34 LYS H H 34 8.962 8.962 8.658 0.304 25092
55 1 . 1 1 35 35 ILE N N 35 124.281 124.281 128.469 -4.188 25092
56 1 . 1 1 35 35 ILE H H 35 8.821 8.821 8.391 0.430 25092
57 1 . 1 1 36 36 ASP N N 36 126.160 126.160 128.894 -2.734 25092
58 1 . 1 1 36 36 ASP H H 36 9.002 9.002 8.638 0.364 25092
59 1 . 1 1 37 37 LEU N N 37 123.524 123.524 123.909 -0.385 25092
60 1 . 1 1 37 37 LEU H H 37 8.642 8.642 8.484 0.158 25092
61 1 . 1 1 38 38 VAL N N 38 126.792 126.792 125.696 1.096 25092
62 1 . 1 1 38 38 VAL H H 38 8.773 8.773 8.069 0.704 25092
63 1 . 1 1 39 39 ASP N N 39 127.349 127.349 126.897 0.452 25092
64 1 . 1 1 39 39 ASP H H 39 9.168 9.168 9.115 0.053 25092
65 1 . 1 1 40 40 GLY N N 40 103.109 103.109 103.056 0.053 25092
66 1 . 1 1 40 40 GLY H H 40 8.431 8.431 8.291 0.140 25092
67 1 . 1 1 41 41 LYS N N 41 117.131 117.131 119.786 -2.655 25092
68 1 . 1 1 41 41 LYS H H 41 7.687 7.687 7.664 0.023 25092
69 1 . 1 1 42 42 LEU N N 42 119.995 119.995 123.232 -3.237 25092
70 1 . 1 1 42 42 LEU H H 42 8.598 8.598 8.576 0.022 25092
71 1 . 1 1 43 43 ILE N N 43 123.912 123.912 126.603 -2.691 25092
72 1 . 1 1 43 43 ILE H H 43 9.096 9.096 8.942 0.154 25092
73 1 . 1 1 44 44 ILE N N 44 126.851 126.851 129.421 -2.570 25092
74 1 . 1 1 44 44 ILE H H 44 9.445 9.445 8.300 1.145 25092
75 1 . 1 1 45 45 GLU N N 45 127.013 127.013 129.188 -2.175 25092
76 1 . 1 1 45 45 GLU H H 45 8.975 8.975 8.512 0.463 25092
77 1 . 1 1 47 47 VAL N N 47 124.329 124.329 123.153 1.176 25092
78 1 . 1 1 47 47 VAL H H 47 7.924 7.924 8.280 -0.356 25092
79 1 . 1 1 48 48 ARG N N 48 126.777 126.777 127.421 -0.644 25092
80 1 . 1 1 48 48 ARG H H 48 8.675 8.675 8.282 0.393 25092
81 1 . 1 1 49 49 LYS N N 49 124.091 124.091 125.325 -1.234 25092
82 1 . 1 1 49 49 LYS H H 49 8.574 8.574 8.600 -0.026 25092
stop_
save_