data_17872
save_entry_information
_Entry.Sf_category entry_information
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Entry_ID 17872
_Entry.PDB_ID 2LHZ
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 17872
_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 3 3 THR N N 3 113.600 113.600 113.543 0.057 17872
2 1 1 . 1 1 3 3 THR HA H 3 4.720 4.720 5.045 -0.325 17872
3 1 1 . 1 1 3 3 THR C C 3 174.220 174.220 173.437 0.783 17872
4 1 1 . 1 1 3 3 THR CA C 3 59.880 59.880 61.530 -1.650 17872
5 1 1 . 1 1 3 3 THR CB C 3 79.960 79.960 70.681 9.279 17872
6 1 1 . 1 1 3 3 THR H H 3 8.570 8.570 8.802 -0.232 17872
7 1 1 . 1 1 4 4 THR N N 4 112.300 112.300 113.924 -1.624 17872
8 1 1 . 1 1 4 4 THR HA H 4 4.630 4.630 4.529 0.101 17872
9 1 1 . 1 1 4 4 THR C C 4 173.360 173.360 173.748 -0.388 17872
10 1 1 . 1 1 4 4 THR CA C 4 59.240 59.240 61.216 -1.976 17872
11 1 1 . 1 1 4 4 THR CB C 4 78.730 78.730 70.803 7.927 17872
12 1 1 . 1 1 4 4 THR H H 4 8.730 8.730 8.010 0.720 17872
13 1 1 . 1 1 5 5 THR N N 5 115.800 115.800 115.894 -0.094 17872
14 1 1 . 1 1 5 5 THR HA H 5 4.530 4.530 4.502 0.028 17872
15 1 1 . 1 1 5 5 THR CA C 5 59.620 59.620 60.033 -0.413 17872
16 1 1 . 1 1 5 5 THR CB C 5 69.760 69.760 69.812 -0.052 17872
17 1 1 . 1 1 5 5 THR H H 5 8.240 8.240 8.177 0.063 17872
18 1 1 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.293 0.067 17872
19 1 1 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.105 -0.195 17872
20 1 1 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.545 0.585 17872
21 1 1 . 1 1 7 7 LEU N N 7 123.300 123.300 126.609 -3.309 17872
22 1 1 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.324 -0.084 17872
23 1 1 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.367 0.063 17872
24 1 1 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.090 0.120 17872
25 1 1 . 1 1 7 7 LEU H H 7 8.310 8.310 8.281 0.029 17872
26 1 2 . 1 1 3 3 THR N N 3 113.600 113.600 112.959 0.641 17872
27 1 2 . 1 1 3 3 THR HA H 3 4.720 4.720 4.977 -0.257 17872
28 1 2 . 1 1 3 3 THR C C 3 174.220 174.220 173.889 0.331 17872
29 1 2 . 1 1 3 3 THR CA C 3 59.880 59.880 61.467 -1.587 17872
30 1 2 . 1 1 3 3 THR CB C 3 79.960 79.960 71.164 8.796 17872
31 1 2 . 1 1 3 3 THR H H 3 8.570 8.570 8.723 -0.153 17872
32 1 2 . 1 1 4 4 THR N N 4 112.300 112.300 114.170 -1.870 17872
33 1 2 . 1 1 4 4 THR HA H 4 4.630 4.630 4.550 0.080 17872
34 1 2 . 1 1 4 4 THR C C 4 173.360 173.360 174.397 -1.037 17872
35 1 2 . 1 1 4 4 THR CA C 4 59.240 59.240 60.962 -1.722 17872
36 1 2 . 1 1 4 4 THR CB C 4 78.730 78.730 69.927 8.803 17872
37 1 2 . 1 1 4 4 THR H H 4 8.730 8.730 8.163 0.567 17872
38 1 2 . 1 1 5 5 THR N N 5 115.800 115.800 114.140 1.660 17872
39 1 2 . 1 1 5 5 THR HA H 5 4.530 4.530 4.596 -0.066 17872
40 1 2 . 1 1 5 5 THR CA C 5 59.620 59.620 60.136 -0.516 17872
41 1 2 . 1 1 5 5 THR CB C 5 69.760 69.760 69.176 0.584 17872
42 1 2 . 1 1 5 5 THR H H 5 8.240 8.240 8.249 -0.009 17872
43 1 2 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.548 -0.188 17872
44 1 2 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.666 0.244 17872
45 1 2 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.814 0.316 17872
46 1 2 . 1 1 7 7 LEU N N 7 123.300 123.300 126.736 -3.436 17872
47 1 2 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.304 -0.064 17872
48 1 2 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.855 0.575 17872
49 1 2 . 1 1 7 7 LEU CB C 7 42.210 42.210 39.246 2.964 17872
50 1 2 . 1 1 7 7 LEU H H 7 8.310 8.310 8.651 -0.341 17872
51 1 3 . 1 1 3 3 THR N N 3 113.600 113.600 113.276 0.324 17872
52 1 3 . 1 1 3 3 THR HA H 3 4.720 4.720 5.032 -0.312 17872
53 1 3 . 1 1 3 3 THR C C 3 174.220 174.220 173.347 0.873 17872
54 1 3 . 1 1 3 3 THR CA C 3 59.880 59.880 61.174 -1.294 17872
55 1 3 . 1 1 3 3 THR CB C 3 79.960 79.960 71.627 8.333 17872
56 1 3 . 1 1 3 3 THR H H 3 8.570 8.570 8.775 -0.205 17872
57 1 3 . 1 1 4 4 THR N N 4 112.300 112.300 114.138 -1.838 17872
58 1 3 . 1 1 4 4 THR HA H 4 4.630 4.630 4.519 0.111 17872
59 1 3 . 1 1 4 4 THR C C 4 173.360 173.360 173.940 -0.580 17872
60 1 3 . 1 1 4 4 THR CA C 4 59.240 59.240 61.118 -1.878 17872
61 1 3 . 1 1 4 4 THR CB C 4 78.730 78.730 71.055 7.675 17872
62 1 3 . 1 1 4 4 THR H H 4 8.730 8.730 8.161 0.569 17872
63 1 3 . 1 1 5 5 THR N N 5 115.800 115.800 115.033 0.767 17872
64 1 3 . 1 1 5 5 THR HA H 5 4.530 4.530 4.527 0.003 17872
65 1 3 . 1 1 5 5 THR CA C 5 59.620 59.620 60.345 -0.725 17872
66 1 3 . 1 1 5 5 THR CB C 5 69.760 69.760 68.958 0.802 17872
67 1 3 . 1 1 5 5 THR H H 5 8.240 8.240 8.121 0.119 17872
68 1 3 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.274 0.086 17872
69 1 3 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.228 -0.318 17872
70 1 3 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.800 0.330 17872
71 1 3 . 1 1 7 7 LEU N N 7 123.300 123.300 125.233 -1.933 17872
72 1 3 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.369 -0.129 17872
73 1 3 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.874 0.556 17872
74 1 3 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.564 -0.354 17872
75 1 3 . 1 1 7 7 LEU H H 7 8.310 8.310 8.180 0.130 17872
76 1 4 . 1 1 3 3 THR N N 3 113.600 113.600 114.016 -0.416 17872
77 1 4 . 1 1 3 3 THR HA H 3 4.720 4.720 4.622 0.098 17872
78 1 4 . 1 1 3 3 THR C C 3 174.220 174.220 173.331 0.889 17872
79 1 4 . 1 1 3 3 THR CA C 3 59.880 59.880 61.110 -1.230 17872
80 1 4 . 1 1 3 3 THR CB C 3 79.960 79.960 70.639 9.321 17872
81 1 4 . 1 1 3 3 THR H H 3 8.570 8.570 8.274 0.296 17872
82 1 4 . 1 1 4 4 THR N N 4 112.300 112.300 112.375 -0.075 17872
83 1 4 . 1 1 4 4 THR HA H 4 4.630 4.630 4.597 0.033 17872
84 1 4 . 1 1 4 4 THR C C 4 173.360 173.360 173.690 -0.330 17872
85 1 4 . 1 1 4 4 THR CA C 4 59.240 59.240 62.497 -3.257 17872
86 1 4 . 1 1 4 4 THR CB C 4 78.730 78.730 70.595 8.135 17872
87 1 4 . 1 1 4 4 THR H H 4 8.730 8.730 8.232 0.498 17872
88 1 4 . 1 1 5 5 THR N N 5 115.800 115.800 117.388 -1.588 17872
89 1 4 . 1 1 5 5 THR HA H 5 4.530 4.530 4.666 -0.136 17872
90 1 4 . 1 1 5 5 THR CA C 5 59.620 59.620 61.617 -1.997 17872
91 1 4 . 1 1 5 5 THR CB C 5 69.760 69.760 69.001 0.758 17872
92 1 4 . 1 1 5 5 THR H H 5 8.240 8.240 8.209 0.031 17872
93 1 4 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.574 -0.214 17872
94 1 4 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.779 0.131 17872
95 1 4 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.773 0.357 17872
96 1 4 . 1 1 7 7 LEU N N 7 123.300 123.300 121.031 2.269 17872
97 1 4 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.306 -0.066 17872
98 1 4 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.855 0.575 17872
99 1 4 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.122 0.088 17872
100 1 4 . 1 1 7 7 LEU H H 7 8.310 8.310 7.642 0.668 17872
101 1 5 . 1 1 3 3 THR N N 3 113.600 113.600 113.071 0.529 17872
102 1 5 . 1 1 3 3 THR HA H 3 4.720 4.720 5.060 -0.340 17872
103 1 5 . 1 1 3 3 THR C C 3 174.220 174.220 173.324 0.896 17872
104 1 5 . 1 1 3 3 THR CA C 3 59.880 59.880 61.287 -1.407 17872
105 1 5 . 1 1 3 3 THR CB C 3 79.960 79.960 71.221 8.739 17872
106 1 5 . 1 1 3 3 THR H H 3 8.570 8.570 8.679 -0.109 17872
107 1 5 . 1 1 4 4 THR N N 4 112.300 112.300 113.765 -1.465 17872
108 1 5 . 1 1 4 4 THR HA H 4 4.630 4.630 4.525 0.105 17872
109 1 5 . 1 1 4 4 THR C C 4 173.360 173.360 173.739 -0.379 17872
110 1 5 . 1 1 4 4 THR CA C 4 59.240 59.240 61.480 -2.240 17872
111 1 5 . 1 1 4 4 THR CB C 4 78.730 78.730 70.868 7.862 17872
112 1 5 . 1 1 4 4 THR H H 4 8.730 8.730 8.141 0.589 17872
113 1 5 . 1 1 5 5 THR N N 5 115.800 115.800 117.568 -1.768 17872
114 1 5 . 1 1 5 5 THR HA H 5 4.530 4.530 4.548 -0.018 17872
115 1 5 . 1 1 5 5 THR CA C 5 59.620 59.620 60.735 -1.115 17872
116 1 5 . 1 1 5 5 THR CB C 5 69.760 69.760 69.556 0.204 17872
117 1 5 . 1 1 5 5 THR H H 5 8.240 8.240 8.250 -0.010 17872
118 1 5 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.312 0.048 17872
119 1 5 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.068 -0.158 17872
120 1 5 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.032 0.098 17872
121 1 5 . 1 1 7 7 LEU N N 7 123.300 123.300 124.592 -1.292 17872
122 1 5 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.343 -0.103 17872
123 1 5 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.891 0.539 17872
124 1 5 . 1 1 7 7 LEU CB C 7 42.210 42.210 41.173 1.037 17872
125 1 5 . 1 1 7 7 LEU H H 7 8.310 8.310 8.239 0.071 17872
126 1 6 . 1 1 3 3 THR N N 3 113.600 113.600 114.593 -0.993 17872
127 1 6 . 1 1 3 3 THR HA H 3 4.720 4.720 5.070 -0.350 17872
128 1 6 . 1 1 3 3 THR C C 3 174.220 174.220 174.117 0.103 17872
129 1 6 . 1 1 3 3 THR CA C 3 59.880 59.880 61.614 -1.734 17872
130 1 6 . 1 1 3 3 THR CB C 3 79.960 79.960 70.340 9.620 17872
131 1 6 . 1 1 3 3 THR H H 3 8.570 8.570 8.606 -0.036 17872
132 1 6 . 1 1 4 4 THR N N 4 112.300 112.300 112.736 -0.436 17872
133 1 6 . 1 1 4 4 THR HA H 4 4.630 4.630 4.475 0.155 17872
134 1 6 . 1 1 4 4 THR C C 4 173.360 173.360 173.608 -0.248 17872
135 1 6 . 1 1 4 4 THR CA C 4 59.240 59.240 60.934 -1.694 17872
136 1 6 . 1 1 4 4 THR CB C 4 78.730 78.730 70.472 8.258 17872
137 1 6 . 1 1 4 4 THR H H 4 8.730 8.730 8.024 0.706 17872
138 1 6 . 1 1 5 5 THR N N 5 115.800 115.800 115.585 0.215 17872
139 1 6 . 1 1 5 5 THR HA H 5 4.530 4.530 4.518 0.012 17872
140 1 6 . 1 1 5 5 THR CA C 5 59.620 59.620 59.373 0.246 17872
141 1 6 . 1 1 5 5 THR CB C 5 69.760 69.760 69.791 -0.031 17872
142 1 6 . 1 1 5 5 THR H H 5 8.240 8.240 8.116 0.124 17872
143 1 6 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.373 -0.013 17872
144 1 6 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.888 -0.978 17872
145 1 6 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.207 0.923 17872
146 1 6 . 1 1 7 7 LEU N N 7 123.300 123.300 124.740 -1.440 17872
147 1 6 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.748 -0.508 17872
148 1 6 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.807 0.623 17872
149 1 6 . 1 1 7 7 LEU CB C 7 42.210 42.210 43.538 -1.328 17872
150 1 6 . 1 1 7 7 LEU H H 7 8.310 8.310 8.022 0.288 17872
151 1 7 . 1 1 3 3 THR N N 3 113.600 113.600 114.864 -1.264 17872
152 1 7 . 1 1 3 3 THR HA H 3 4.720 4.720 5.037 -0.317 17872
153 1 7 . 1 1 3 3 THR C C 3 174.220 174.220 174.236 -0.016 17872
154 1 7 . 1 1 3 3 THR CA C 3 59.880 59.880 61.826 -1.946 17872
155 1 7 . 1 1 3 3 THR CB C 3 79.960 79.960 70.374 9.585 17872
156 1 7 . 1 1 3 3 THR H H 3 8.570 8.570 8.536 0.034 17872
157 1 7 . 1 1 4 4 THR N N 4 112.300 112.300 113.801 -1.501 17872
158 1 7 . 1 1 4 4 THR HA H 4 4.630 4.630 4.514 0.116 17872
159 1 7 . 1 1 4 4 THR C C 4 173.360 173.360 173.735 -0.375 17872
160 1 7 . 1 1 4 4 THR CA C 4 59.240 59.240 61.334 -2.094 17872
161 1 7 . 1 1 4 4 THR CB C 4 78.730 78.730 70.508 8.222 17872
162 1 7 . 1 1 4 4 THR H H 4 8.730 8.730 8.060 0.670 17872
163 1 7 . 1 1 5 5 THR N N 5 115.800 115.800 115.295 0.505 17872
164 1 7 . 1 1 5 5 THR HA H 5 4.530 4.530 4.585 -0.055 17872
165 1 7 . 1 1 5 5 THR CA C 5 59.620 59.620 59.988 -0.368 17872
166 1 7 . 1 1 5 5 THR CB C 5 69.760 69.760 69.694 0.066 17872
167 1 7 . 1 1 5 5 THR H H 5 8.240 8.240 7.960 0.280 17872
168 1 7 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.369 -0.009 17872
169 1 7 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.715 -0.805 17872
170 1 7 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.524 0.606 17872
171 1 7 . 1 1 7 7 LEU N N 7 123.300 123.300 123.699 -0.399 17872
172 1 7 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.323 -0.083 17872
173 1 7 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.938 0.492 17872
174 1 7 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.295 -0.085 17872
175 1 7 . 1 1 7 7 LEU H H 7 8.310 8.310 7.953 0.357 17872
176 1 8 . 1 1 3 3 THR N N 3 113.600 113.600 112.667 0.933 17872
177 1 8 . 1 1 3 3 THR HA H 3 4.720 4.720 5.076 -0.356 17872
178 1 8 . 1 1 3 3 THR C C 3 174.220 174.220 173.482 0.738 17872
179 1 8 . 1 1 3 3 THR CA C 3 59.880 59.880 61.471 -1.591 17872
180 1 8 . 1 1 3 3 THR CB C 3 79.960 79.960 71.142 8.818 17872
181 1 8 . 1 1 3 3 THR H H 3 8.570 8.570 8.838 -0.268 17872
182 1 8 . 1 1 4 4 THR N N 4 112.300 112.300 113.001 -0.701 17872
183 1 8 . 1 1 4 4 THR HA H 4 4.630 4.630 4.560 0.070 17872
184 1 8 . 1 1 4 4 THR C C 4 173.360 173.360 173.924 -0.564 17872
185 1 8 . 1 1 4 4 THR CA C 4 59.240 59.240 61.060 -1.820 17872
186 1 8 . 1 1 4 4 THR CB C 4 78.730 78.730 70.549 8.181 17872
187 1 8 . 1 1 4 4 THR H H 4 8.730 8.730 8.149 0.581 17872
188 1 8 . 1 1 5 5 THR N N 5 115.800 115.800 114.093 1.707 17872
189 1 8 . 1 1 5 5 THR HA H 5 4.530 4.530 4.585 -0.055 17872
190 1 8 . 1 1 5 5 THR CA C 5 59.620 59.620 60.112 -0.492 17872
191 1 8 . 1 1 5 5 THR CB C 5 69.760 69.760 69.383 0.377 17872
192 1 8 . 1 1 5 5 THR H H 5 8.240 8.240 8.115 0.125 17872
193 1 8 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.532 -0.172 17872
194 1 8 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.284 -0.374 17872
195 1 8 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.415 0.716 17872
196 1 8 . 1 1 7 7 LEU N N 7 123.300 123.300 125.482 -2.182 17872
197 1 8 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.462 -0.222 17872
198 1 8 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.612 -0.182 17872
199 1 8 . 1 1 7 7 LEU CB C 7 42.210 42.210 43.105 -0.895 17872
200 1 8 . 1 1 7 7 LEU H H 7 8.310 8.310 8.241 0.069 17872
201 1 9 . 1 1 3 3 THR N N 3 113.600 113.600 115.945 -2.345 17872
202 1 9 . 1 1 3 3 THR HA H 3 4.720 4.720 4.517 0.203 17872
203 1 9 . 1 1 3 3 THR C C 3 174.220 174.220 174.950 -0.730 17872
204 1 9 . 1 1 3 3 THR CA C 3 59.880 59.880 61.628 -1.748 17872
205 1 9 . 1 1 3 3 THR CB C 3 79.960 79.960 69.874 10.086 17872
206 1 9 . 1 1 3 3 THR H H 3 8.570 8.570 8.182 0.388 17872
207 1 9 . 1 1 4 4 THR N N 4 112.300 112.300 115.730 -3.430 17872
208 1 9 . 1 1 4 4 THR HA H 4 4.630 4.630 4.537 0.093 17872
209 1 9 . 1 1 4 4 THR C C 4 173.360 173.360 174.619 -1.259 17872
210 1 9 . 1 1 4 4 THR CA C 4 59.240 59.240 61.234 -1.994 17872
211 1 9 . 1 1 4 4 THR CB C 4 78.730 78.730 70.323 8.407 17872
212 1 9 . 1 1 4 4 THR H H 4 8.730 8.730 8.272 0.458 17872
213 1 9 . 1 1 5 5 THR N N 5 115.800 115.800 114.544 1.256 17872
214 1 9 . 1 1 5 5 THR HA H 5 4.530 4.530 4.561 -0.031 17872
215 1 9 . 1 1 5 5 THR CA C 5 59.620 59.620 59.742 -0.123 17872
216 1 9 . 1 1 5 5 THR CB C 5 69.760 69.760 68.603 1.157 17872
217 1 9 . 1 1 5 5 THR H H 5 8.240 8.240 8.032 0.208 17872
218 1 9 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.319 0.041 17872
219 1 9 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.161 -0.251 17872
220 1 9 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.992 0.138 17872
221 1 9 . 1 1 7 7 LEU N N 7 123.300 123.300 123.353 -0.053 17872
222 1 9 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.266 -0.026 17872
223 1 9 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.189 0.241 17872
224 1 9 . 1 1 7 7 LEU CB C 7 42.210 42.210 40.834 1.377 17872
225 1 9 . 1 1 7 7 LEU H H 7 8.310 8.310 8.275 0.035 17872
226 1 10 . 1 1 3 3 THR N N 3 113.600 113.600 113.600 0.000 17872
227 1 10 . 1 1 3 3 THR HA H 3 4.720 4.720 5.078 -0.358 17872
228 1 10 . 1 1 3 3 THR C C 3 174.220 174.220 173.324 0.896 17872
229 1 10 . 1 1 3 3 THR CA C 3 59.880 59.880 61.239 -1.359 17872
230 1 10 . 1 1 3 3 THR CB C 3 79.960 79.960 71.239 8.722 17872
231 1 10 . 1 1 3 3 THR H H 3 8.570 8.570 8.626 -0.056 17872
232 1 10 . 1 1 4 4 THR N N 4 112.300 112.300 114.007 -1.707 17872
233 1 10 . 1 1 4 4 THR HA H 4 4.630 4.630 4.535 0.095 17872
234 1 10 . 1 1 4 4 THR C C 4 173.360 173.360 173.493 -0.133 17872
235 1 10 . 1 1 4 4 THR CA C 4 59.240 59.240 61.517 -2.277 17872
236 1 10 . 1 1 4 4 THR CB C 4 78.730 78.730 71.160 7.570 17872
237 1 10 . 1 1 4 4 THR H H 4 8.730 8.730 8.239 0.491 17872
238 1 10 . 1 1 5 5 THR N N 5 115.800 115.800 115.856 -0.056 17872
239 1 10 . 1 1 5 5 THR HA H 5 4.530 4.530 4.595 -0.065 17872
240 1 10 . 1 1 5 5 THR CA C 5 59.620 59.620 59.294 0.326 17872
241 1 10 . 1 1 5 5 THR CB C 5 69.760 69.760 69.749 0.011 17872
242 1 10 . 1 1 5 5 THR H H 5 8.240 8.240 8.071 0.169 17872
243 1 10 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.368 -0.008 17872
244 1 10 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.723 -0.813 17872
245 1 10 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.181 0.949 17872
246 1 10 . 1 1 7 7 LEU N N 7 123.300 123.300 124.196 -0.896 17872
247 1 10 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.503 -0.263 17872
248 1 10 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.891 0.539 17872
249 1 10 . 1 1 7 7 LEU CB C 7 42.210 42.210 44.126 -1.916 17872
250 1 10 . 1 1 7 7 LEU H H 7 8.310 8.310 8.004 0.306 17872
251 1 11 . 1 1 3 3 THR N N 3 113.600 113.600 114.471 -0.871 17872
252 1 11 . 1 1 3 3 THR HA H 3 4.720 4.720 5.006 -0.286 17872
253 1 11 . 1 1 3 3 THR C C 3 174.220 174.220 173.698 0.522 17872
254 1 11 . 1 1 3 3 THR CA C 3 59.880 59.880 61.131 -1.251 17872
255 1 11 . 1 1 3 3 THR CB C 3 79.960 79.960 71.688 8.272 17872
256 1 11 . 1 1 3 3 THR H H 3 8.570 8.570 8.214 0.356 17872
257 1 11 . 1 1 4 4 THR N N 4 112.300 112.300 115.422 -3.122 17872
258 1 11 . 1 1 4 4 THR HA H 4 4.630 4.630 4.562 0.068 17872
259 1 11 . 1 1 4 4 THR C C 4 173.360 173.360 174.074 -0.714 17872
260 1 11 . 1 1 4 4 THR CA C 4 59.240 59.240 61.445 -2.205 17872
261 1 11 . 1 1 4 4 THR CB C 4 78.730 78.730 70.114 8.616 17872
262 1 11 . 1 1 4 4 THR H H 4 8.730 8.730 8.183 0.547 17872
263 1 11 . 1 1 5 5 THR N N 5 115.800 115.800 114.924 0.876 17872
264 1 11 . 1 1 5 5 THR HA H 5 4.530 4.530 4.556 -0.026 17872
265 1 11 . 1 1 5 5 THR CA C 5 59.620 59.620 59.917 -0.297 17872
266 1 11 . 1 1 5 5 THR CB C 5 69.760 69.760 68.558 1.202 17872
267 1 11 . 1 1 5 5 THR H H 5 8.240 8.240 8.101 0.139 17872
268 1 11 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.324 0.036 17872
269 1 11 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.754 -0.844 17872
270 1 11 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.357 0.773 17872
271 1 11 . 1 1 7 7 LEU N N 7 123.300 123.300 123.981 -0.681 17872
272 1 11 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.484 -0.244 17872
273 1 11 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.616 0.814 17872
274 1 11 . 1 1 7 7 LEU CB C 7 42.210 42.210 43.535 -1.325 17872
275 1 11 . 1 1 7 7 LEU H H 7 8.310 8.310 7.951 0.359 17872
276 1 12 . 1 1 3 3 THR N N 3 113.600 113.600 116.076 -2.476 17872
277 1 12 . 1 1 3 3 THR HA H 3 4.720 4.720 4.572 0.148 17872
278 1 12 . 1 1 3 3 THR C C 3 174.220 174.220 175.389 -1.169 17872
279 1 12 . 1 1 3 3 THR CA C 3 59.880 59.880 61.656 -1.776 17872
280 1 12 . 1 1 3 3 THR CB C 3 79.960 79.960 69.953 10.007 17872
281 1 12 . 1 1 3 3 THR H H 3 8.570 8.570 8.240 0.330 17872
282 1 12 . 1 1 4 4 THR N N 4 112.300 112.300 114.335 -2.035 17872
283 1 12 . 1 1 4 4 THR HA H 4 4.630 4.630 4.481 0.149 17872
284 1 12 . 1 1 4 4 THR C C 4 173.360 173.360 174.816 -1.456 17872
285 1 12 . 1 1 4 4 THR CA C 4 59.240 59.240 60.810 -1.570 17872
286 1 12 . 1 1 4 4 THR CB C 4 78.730 78.730 70.383 8.347 17872
287 1 12 . 1 1 4 4 THR H H 4 8.730 8.730 8.010 0.720 17872
288 1 12 . 1 1 5 5 THR N N 5 115.800 115.800 114.592 1.208 17872
289 1 12 . 1 1 5 5 THR HA H 5 4.530 4.530 4.549 -0.019 17872
290 1 12 . 1 1 5 5 THR CA C 5 59.620 59.620 60.131 -0.511 17872
291 1 12 . 1 1 5 5 THR CB C 5 69.760 69.760 68.592 1.168 17872
292 1 12 . 1 1 5 5 THR H H 5 8.240 8.240 8.156 0.084 17872
293 1 12 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.336 0.024 17872
294 1 12 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.846 -0.936 17872
295 1 12 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.659 0.471 17872
296 1 12 . 1 1 7 7 LEU N N 7 123.300 123.300 124.551 -1.251 17872
297 1 12 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.714 -0.474 17872
298 1 12 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.685 0.744 17872
299 1 12 . 1 1 7 7 LEU CB C 7 42.210 42.210 43.562 -1.352 17872
300 1 12 . 1 1 7 7 LEU H H 7 8.310 8.310 8.018 0.292 17872
301 1 13 . 1 1 3 3 THR N N 3 113.600 113.600 114.198 -0.598 17872
302 1 13 . 1 1 3 3 THR HA H 3 4.720 4.720 4.972 -0.252 17872
303 1 13 . 1 1 3 3 THR C C 3 174.220 174.220 173.844 0.376 17872
304 1 13 . 1 1 3 3 THR CA C 3 59.880 59.880 61.489 -1.609 17872
305 1 13 . 1 1 3 3 THR CB C 3 79.960 79.960 70.948 9.012 17872
306 1 13 . 1 1 3 3 THR H H 3 8.570 8.570 8.707 -0.137 17872
307 1 13 . 1 1 4 4 THR N N 4 112.300 112.300 113.357 -1.057 17872
308 1 13 . 1 1 4 4 THR HA H 4 4.630 4.630 4.609 0.021 17872
309 1 13 . 1 1 4 4 THR C C 4 173.360 173.360 173.061 0.299 17872
310 1 13 . 1 1 4 4 THR CA C 4 59.240 59.240 60.897 -1.657 17872
311 1 13 . 1 1 4 4 THR CB C 4 78.730 78.730 71.646 7.084 17872
312 1 13 . 1 1 4 4 THR H H 4 8.730 8.730 8.385 0.345 17872
313 1 13 . 1 1 5 5 THR N N 5 115.800 115.800 117.749 -1.949 17872
314 1 13 . 1 1 5 5 THR HA H 5 4.530 4.530 4.495 0.035 17872
315 1 13 . 1 1 5 5 THR CA C 5 59.620 59.620 60.474 -0.854 17872
316 1 13 . 1 1 5 5 THR CB C 5 69.760 69.760 68.841 0.919 17872
317 1 13 . 1 1 5 5 THR H H 5 8.240 8.240 8.146 0.094 17872
318 1 13 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.556 -0.196 17872
319 1 13 . 1 1 6 6 PRO CA C 6 62.910 62.910 61.951 0.959 17872
320 1 13 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.290 -0.160 17872
321 1 13 . 1 1 7 7 LEU N N 7 123.300 123.300 121.230 2.070 17872
322 1 13 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.346 -0.106 17872
323 1 13 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.167 0.263 17872
324 1 13 . 1 1 7 7 LEU CB C 7 42.210 42.210 39.755 2.455 17872
325 1 13 . 1 1 7 7 LEU H H 7 8.310 8.310 8.327 -0.017 17872
326 1 14 . 1 1 3 3 THR N N 3 113.600 113.600 113.893 -0.293 17872
327 1 14 . 1 1 3 3 THR HA H 3 4.720 4.720 4.917 -0.197 17872
328 1 14 . 1 1 3 3 THR C C 3 174.220 174.220 174.890 -0.670 17872
329 1 14 . 1 1 3 3 THR CA C 3 59.880 59.880 61.418 -1.538 17872
330 1 14 . 1 1 3 3 THR CB C 3 79.960 79.960 70.438 9.522 17872
331 1 14 . 1 1 3 3 THR H H 3 8.570 8.570 8.472 0.098 17872
332 1 14 . 1 1 4 4 THR N N 4 112.300 112.300 113.824 -1.524 17872
333 1 14 . 1 1 4 4 THR HA H 4 4.630 4.630 4.534 0.096 17872
334 1 14 . 1 1 4 4 THR C C 4 173.360 173.360 173.889 -0.529 17872
335 1 14 . 1 1 4 4 THR CA C 4 59.240 59.240 61.352 -2.112 17872
336 1 14 . 1 1 4 4 THR CB C 4 78.730 78.730 69.452 9.278 17872
337 1 14 . 1 1 4 4 THR H H 4 8.730 8.730 8.351 0.379 17872
338 1 14 . 1 1 5 5 THR N N 5 115.800 115.800 114.879 0.921 17872
339 1 14 . 1 1 5 5 THR HA H 5 4.530 4.530 4.642 -0.112 17872
340 1 14 . 1 1 5 5 THR CA C 5 59.620 59.620 60.891 -1.271 17872
341 1 14 . 1 1 5 5 THR CB C 5 69.760 69.760 70.393 -0.633 17872
342 1 14 . 1 1 5 5 THR H H 5 8.240 8.240 7.804 0.436 17872
343 1 14 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.391 -0.031 17872
344 1 14 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.857 -0.947 17872
345 1 14 . 1 1 6 6 PRO CB C 6 32.130 32.130 30.993 1.137 17872
346 1 14 . 1 1 7 7 LEU N N 7 123.300 123.300 123.733 -0.433 17872
347 1 14 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.424 -0.184 17872
348 1 14 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.468 0.962 17872
349 1 14 . 1 1 7 7 LEU CB C 7 42.210 42.210 44.580 -2.370 17872
350 1 14 . 1 1 7 7 LEU H H 7 8.310 8.310 7.883 0.427 17872
351 1 15 . 1 1 3 3 THR N N 3 113.600 113.600 113.431 0.169 17872
352 1 15 . 1 1 3 3 THR HA H 3 4.720 4.720 5.115 -0.395 17872
353 1 15 . 1 1 3 3 THR C C 3 174.220 174.220 173.349 0.871 17872
354 1 15 . 1 1 3 3 THR CA C 3 59.880 59.880 61.393 -1.513 17872
355 1 15 . 1 1 3 3 THR CB C 3 79.960 79.960 70.737 9.223 17872
356 1 15 . 1 1 3 3 THR H H 3 8.570 8.570 8.736 -0.166 17872
357 1 15 . 1 1 4 4 THR N N 4 112.300 112.300 113.500 -1.200 17872
358 1 15 . 1 1 4 4 THR HA H 4 4.630 4.630 4.521 0.109 17872
359 1 15 . 1 1 4 4 THR C C 4 173.360 173.360 173.643 -0.283 17872
360 1 15 . 1 1 4 4 THR CA C 4 59.240 59.240 61.037 -1.797 17872
361 1 15 . 1 1 4 4 THR CB C 4 78.730 78.730 70.691 8.039 17872
362 1 15 . 1 1 4 4 THR H H 4 8.730 8.730 8.073 0.657 17872
363 1 15 . 1 1 5 5 THR N N 5 115.800 115.800 115.892 -0.092 17872
364 1 15 . 1 1 5 5 THR HA H 5 4.530 4.530 4.499 0.031 17872
365 1 15 . 1 1 5 5 THR CA C 5 59.620 59.620 59.966 -0.346 17872
366 1 15 . 1 1 5 5 THR CB C 5 69.760 69.760 69.843 -0.083 17872
367 1 15 . 1 1 5 5 THR H H 5 8.240 8.240 8.182 0.058 17872
368 1 15 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.386 -0.026 17872
369 1 15 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.755 -0.845 17872
370 1 15 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.181 0.949 17872
371 1 15 . 1 1 7 7 LEU N N 7 123.300 123.300 122.847 0.453 17872
372 1 15 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.624 -0.384 17872
373 1 15 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.036 1.394 17872
374 1 15 . 1 1 7 7 LEU CB C 7 42.210 42.210 44.624 -2.414 17872
375 1 15 . 1 1 7 7 LEU H H 7 8.310 8.310 7.919 0.391 17872
376 1 16 . 1 1 3 3 THR N N 3 113.600 113.600 114.090 -0.490 17872
377 1 16 . 1 1 3 3 THR HA H 3 4.720 4.720 4.947 -0.227 17872
378 1 16 . 1 1 3 3 THR C C 3 174.220 174.220 174.358 -0.138 17872
379 1 16 . 1 1 3 3 THR CA C 3 59.880 59.880 61.826 -1.946 17872
380 1 16 . 1 1 3 3 THR CB C 3 79.960 79.960 70.406 9.554 17872
381 1 16 . 1 1 3 3 THR H H 3 8.570 8.570 8.801 -0.231 17872
382 1 16 . 1 1 4 4 THR N N 4 112.300 112.300 112.925 -0.625 17872
383 1 16 . 1 1 4 4 THR HA H 4 4.630 4.630 4.493 0.137 17872
384 1 16 . 1 1 4 4 THR C C 4 173.360 173.360 173.808 -0.448 17872
385 1 16 . 1 1 4 4 THR CA C 4 59.240 59.240 61.030 -1.790 17872
386 1 16 . 1 1 4 4 THR CB C 4 78.730 78.730 70.651 8.079 17872
387 1 16 . 1 1 4 4 THR H H 4 8.730 8.730 7.939 0.791 17872
388 1 16 . 1 1 5 5 THR N N 5 115.800 115.800 118.597 -2.797 17872
389 1 16 . 1 1 5 5 THR HA H 5 4.530 4.530 4.649 -0.119 17872
390 1 16 . 1 1 5 5 THR CA C 5 59.620 59.620 60.919 -1.299 17872
391 1 16 . 1 1 5 5 THR CB C 5 69.760 69.760 68.519 1.242 17872
392 1 16 . 1 1 5 5 THR H H 5 8.240 8.240 8.269 -0.029 17872
393 1 16 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.325 0.035 17872
394 1 16 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.883 0.027 17872
395 1 16 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.118 0.012 17872
396 1 16 . 1 1 7 7 LEU N N 7 123.300 123.300 126.096 -2.796 17872
397 1 16 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.332 -0.092 17872
398 1 16 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.887 0.543 17872
399 1 16 . 1 1 7 7 LEU CB C 7 42.210 42.210 40.791 1.419 17872
400 1 16 . 1 1 7 7 LEU H H 7 8.310 8.310 8.529 -0.219 17872
401 1 17 . 1 1 3 3 THR N N 3 113.600 113.600 114.593 -0.993 17872
402 1 17 . 1 1 3 3 THR HA H 3 4.720 4.720 5.066 -0.346 17872
403 1 17 . 1 1 3 3 THR C C 3 174.220 174.220 173.894 0.326 17872
404 1 17 . 1 1 3 3 THR CA C 3 59.880 59.880 61.562 -1.682 17872
405 1 17 . 1 1 3 3 THR CB C 3 79.960 79.960 70.721 9.239 17872
406 1 17 . 1 1 3 3 THR H H 3 8.570 8.570 8.490 0.080 17872
407 1 17 . 1 1 4 4 THR N N 4 112.300 112.300 113.935 -1.635 17872
408 1 17 . 1 1 4 4 THR HA H 4 4.630 4.630 4.632 -0.002 17872
409 1 17 . 1 1 4 4 THR C C 4 173.360 173.360 173.718 -0.358 17872
410 1 17 . 1 1 4 4 THR CA C 4 59.240 59.240 61.373 -2.133 17872
411 1 17 . 1 1 4 4 THR CB C 4 78.730 78.730 70.705 8.025 17872
412 1 17 . 1 1 4 4 THR H H 4 8.730 8.730 7.991 0.739 17872
413 1 17 . 1 1 5 5 THR N N 5 115.800 115.800 114.948 0.852 17872
414 1 17 . 1 1 5 5 THR HA H 5 4.530 4.530 4.622 -0.092 17872
415 1 17 . 1 1 5 5 THR CA C 5 59.620 59.620 60.216 -0.596 17872
416 1 17 . 1 1 5 5 THR CB C 5 69.760 69.760 68.310 1.450 17872
417 1 17 . 1 1 5 5 THR H H 5 8.240 8.240 8.130 0.110 17872
418 1 17 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.502 -0.142 17872
419 1 17 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.148 -0.238 17872
420 1 17 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.637 0.493 17872
421 1 17 . 1 1 7 7 LEU N N 7 123.300 123.300 124.312 -1.012 17872
422 1 17 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.492 -0.252 17872
423 1 17 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.908 0.522 17872
424 1 17 . 1 1 7 7 LEU CB C 7 42.210 42.210 43.287 -1.077 17872
425 1 17 . 1 1 7 7 LEU H H 7 8.310 8.310 8.193 0.117 17872
426 1 18 . 1 1 3 3 THR N N 3 113.600 113.600 114.136 -0.536 17872
427 1 18 . 1 1 3 3 THR HA H 3 4.720 4.720 4.955 -0.235 17872
428 1 18 . 1 1 3 3 THR C C 3 174.220 174.220 174.419 -0.199 17872
429 1 18 . 1 1 3 3 THR CA C 3 59.880 59.880 61.547 -1.667 17872
430 1 18 . 1 1 3 3 THR CB C 3 79.960 79.960 70.343 9.617 17872
431 1 18 . 1 1 3 3 THR H H 3 8.570 8.570 8.632 -0.062 17872
432 1 18 . 1 1 4 4 THR N N 4 112.300 112.300 113.628 -1.328 17872
433 1 18 . 1 1 4 4 THR HA H 4 4.630 4.630 4.455 0.175 17872
434 1 18 . 1 1 4 4 THR C C 4 173.360 173.360 174.150 -0.790 17872
435 1 18 . 1 1 4 4 THR CA C 4 59.240 59.240 60.995 -1.754 17872
436 1 18 . 1 1 4 4 THR CB C 4 78.730 78.730 70.220 8.510 17872
437 1 18 . 1 1 4 4 THR H H 4 8.730 8.730 8.182 0.548 17872
438 1 18 . 1 1 5 5 THR N N 5 115.800 115.800 116.574 -0.774 17872
439 1 18 . 1 1 5 5 THR HA H 5 4.530 4.530 4.599 -0.069 17872
440 1 18 . 1 1 5 5 THR CA C 5 59.620 59.620 59.385 0.235 17872
441 1 18 . 1 1 5 5 THR CB C 5 69.760 69.760 69.485 0.275 17872
442 1 18 . 1 1 5 5 THR H H 5 8.240 8.240 8.260 -0.020 17872
443 1 18 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.342 0.018 17872
444 1 18 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.431 -0.521 17872
445 1 18 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.952 0.178 17872
446 1 18 . 1 1 7 7 LEU N N 7 123.300 123.300 124.077 -0.777 17872
447 1 18 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.336 -0.096 17872
448 1 18 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.580 -0.150 17872
449 1 18 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.461 -0.251 17872
450 1 18 . 1 1 7 7 LEU H H 7 8.310 8.310 8.229 0.081 17872
451 1 19 . 1 1 3 3 THR N N 3 113.600 113.600 114.228 -0.628 17872
452 1 19 . 1 1 3 3 THR HA H 3 4.720 4.720 4.910 -0.190 17872
453 1 19 . 1 1 3 3 THR C C 3 174.220 174.220 173.804 0.416 17872
454 1 19 . 1 1 3 3 THR CA C 3 59.880 59.880 61.510 -1.630 17872
455 1 19 . 1 1 3 3 THR CB C 3 79.960 79.960 71.103 8.857 17872
456 1 19 . 1 1 3 3 THR H H 3 8.570 8.570 8.541 0.029 17872
457 1 19 . 1 1 4 4 THR N N 4 112.300 112.300 115.263 -2.963 17872
458 1 19 . 1 1 4 4 THR HA H 4 4.630 4.630 4.556 0.074 17872
459 1 19 . 1 1 4 4 THR C C 4 173.360 173.360 174.353 -0.993 17872
460 1 19 . 1 1 4 4 THR CA C 4 59.240 59.240 61.414 -2.175 17872
461 1 19 . 1 1 4 4 THR CB C 4 78.730 78.730 70.004 8.726 17872
462 1 19 . 1 1 4 4 THR H H 4 8.730 8.730 8.163 0.567 17872
463 1 19 . 1 1 5 5 THR N N 5 115.800 115.800 116.347 -0.547 17872
464 1 19 . 1 1 5 5 THR HA H 5 4.530 4.530 4.551 -0.021 17872
465 1 19 . 1 1 5 5 THR CA C 5 59.620 59.620 60.030 -0.410 17872
466 1 19 . 1 1 5 5 THR CB C 5 69.760 69.760 69.380 0.380 17872
467 1 19 . 1 1 5 5 THR H H 5 8.240 8.240 8.240 0.000 17872
468 1 19 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.346 0.014 17872
469 1 19 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.344 -0.435 17872
470 1 19 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.457 0.673 17872
471 1 19 . 1 1 7 7 LEU N N 7 123.300 123.300 124.416 -1.116 17872
472 1 19 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.398 -0.158 17872
473 1 19 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.625 0.805 17872
474 1 19 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.602 -0.392 17872
475 1 19 . 1 1 7 7 LEU H H 7 8.310 8.310 8.219 0.091 17872
476 1 20 . 1 1 3 3 THR N N 3 113.600 113.600 114.449 -0.849 17872
477 1 20 . 1 1 3 3 THR HA H 3 4.720 4.720 4.962 -0.242 17872
478 1 20 . 1 1 3 3 THR C C 3 174.220 174.220 174.887 -0.667 17872
479 1 20 . 1 1 3 3 THR CA C 3 59.880 59.880 61.621 -1.741 17872
480 1 20 . 1 1 3 3 THR CB C 3 79.960 79.960 69.772 10.188 17872
481 1 20 . 1 1 3 3 THR H H 3 8.570 8.570 8.403 0.167 17872
482 1 20 . 1 1 4 4 THR N N 4 112.300 112.300 113.591 -1.291 17872
483 1 20 . 1 1 4 4 THR HA H 4 4.630 4.630 4.466 0.164 17872
484 1 20 . 1 1 4 4 THR C C 4 173.360 173.360 174.310 -0.950 17872
485 1 20 . 1 1 4 4 THR CA C 4 59.240 59.240 61.316 -2.075 17872
486 1 20 . 1 1 4 4 THR CB C 4 78.730 78.730 69.439 9.291 17872
487 1 20 . 1 1 4 4 THR H H 4 8.730 8.730 8.206 0.524 17872
488 1 20 . 1 1 5 5 THR N N 5 115.800 115.800 115.329 0.471 17872
489 1 20 . 1 1 5 5 THR HA H 5 4.530 4.530 4.568 -0.038 17872
490 1 20 . 1 1 5 5 THR CA C 5 59.620 59.620 59.981 -0.361 17872
491 1 20 . 1 1 5 5 THR CB C 5 69.760 69.760 69.077 0.683 17872
492 1 20 . 1 1 5 5 THR H H 5 8.240 8.240 8.233 0.007 17872
493 1 20 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.572 -0.212 17872
494 1 20 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.494 0.416 17872
495 1 20 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.073 0.057 17872
496 1 20 . 1 1 7 7 LEU N N 7 123.300 123.300 120.681 2.619 17872
497 1 20 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.372 -0.132 17872
498 1 20 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.786 0.644 17872
499 1 20 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.152 0.058 17872
500 1 20 . 1 1 7 7 LEU H H 7 8.310 8.310 8.143 0.167 17872
501 1 21 . 1 1 3 3 THR N N 3 113.600 113.600 114.033 -0.433 17872
502 1 21 . 1 1 3 3 THR HA H 3 4.720 4.720 4.569 0.151 17872
503 1 21 . 1 1 3 3 THR C C 3 174.220 174.220 174.415 -0.195 17872
504 1 21 . 1 1 3 3 THR CA C 3 59.880 59.880 61.805 -1.925 17872
505 1 21 . 1 1 3 3 THR CB C 3 79.960 79.960 70.003 9.957 17872
506 1 21 . 1 1 3 3 THR H H 3 8.570 8.570 8.224 0.346 17872
507 1 21 . 1 1 4 4 THR N N 4 112.300 112.300 114.481 -2.181 17872
508 1 21 . 1 1 4 4 THR HA H 4 4.630 4.630 4.549 0.081 17872
509 1 21 . 1 1 4 4 THR C C 4 173.360 173.360 174.275 -0.915 17872
510 1 21 . 1 1 4 4 THR CA C 4 59.240 59.240 60.876 -1.636 17872
511 1 21 . 1 1 4 4 THR CB C 4 78.730 78.730 70.077 8.653 17872
512 1 21 . 1 1 4 4 THR H H 4 8.730 8.730 8.111 0.619 17872
513 1 21 . 1 1 5 5 THR N N 5 115.800 115.800 115.307 0.493 17872
514 1 21 . 1 1 5 5 THR HA H 5 4.530 4.530 4.607 -0.077 17872
515 1 21 . 1 1 5 5 THR CA C 5 59.620 59.620 60.172 -0.552 17872
516 1 21 . 1 1 5 5 THR CB C 5 69.760 69.760 68.410 1.350 17872
517 1 21 . 1 1 5 5 THR H H 5 8.240 8.240 8.142 0.098 17872
518 1 21 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.317 0.043 17872
519 1 21 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.077 -0.167 17872
520 1 21 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.105 0.025 17872
521 1 21 . 1 1 7 7 LEU N N 7 123.300 123.300 121.251 2.049 17872
522 1 21 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.370 -0.130 17872
523 1 21 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.607 0.823 17872
524 1 21 . 1 1 7 7 LEU CB C 7 42.210 42.210 41.906 0.304 17872
525 1 21 . 1 1 7 7 LEU H H 7 8.310 8.310 8.160 0.150 17872
526 1 22 . 1 1 3 3 THR N N 3 113.600 113.600 114.245 -0.645 17872
527 1 22 . 1 1 3 3 THR HA H 3 4.720 4.720 5.068 -0.348 17872
528 1 22 . 1 1 3 3 THR C C 3 174.220 174.220 173.354 0.866 17872
529 1 22 . 1 1 3 3 THR CA C 3 59.880 59.880 61.086 -1.206 17872
530 1 22 . 1 1 3 3 THR CB C 3 79.960 79.960 71.699 8.261 17872
531 1 22 . 1 1 3 3 THR H H 3 8.570 8.570 8.667 -0.097 17872
532 1 22 . 1 1 4 4 THR N N 4 112.300 112.300 113.542 -1.242 17872
533 1 22 . 1 1 4 4 THR HA H 4 4.630 4.630 4.518 0.112 17872
534 1 22 . 1 1 4 4 THR C C 4 173.360 173.360 173.659 -0.299 17872
535 1 22 . 1 1 4 4 THR CA C 4 59.240 59.240 61.398 -2.158 17872
536 1 22 . 1 1 4 4 THR CB C 4 78.730 78.730 71.195 7.535 17872
537 1 22 . 1 1 4 4 THR H H 4 8.730 8.730 8.138 0.592 17872
538 1 22 . 1 1 5 5 THR N N 5 115.800 115.800 117.913 -2.113 17872
539 1 22 . 1 1 5 5 THR HA H 5 4.530 4.530 4.538 -0.008 17872
540 1 22 . 1 1 5 5 THR CA C 5 59.620 59.620 59.989 -0.369 17872
541 1 22 . 1 1 5 5 THR CB C 5 69.760 69.760 69.598 0.162 17872
542 1 22 . 1 1 5 5 THR H H 5 8.240 8.240 8.258 -0.018 17872
543 1 22 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.290 0.070 17872
544 1 22 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.256 -0.346 17872
545 1 22 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.665 0.465 17872
546 1 22 . 1 1 7 7 LEU N N 7 123.300 123.300 124.688 -1.388 17872
547 1 22 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.351 -0.111 17872
548 1 22 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.678 -0.248 17872
549 1 22 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.818 -0.608 17872
550 1 22 . 1 1 7 7 LEU H H 7 8.310 8.310 8.231 0.079 17872
551 1 23 . 1 1 3 3 THR N N 3 113.600 113.600 113.455 0.145 17872
552 1 23 . 1 1 3 3 THR HA H 3 4.720 4.720 4.556 0.164 17872
553 1 23 . 1 1 3 3 THR C C 3 174.220 174.220 174.394 -0.174 17872
554 1 23 . 1 1 3 3 THR CA C 3 59.880 59.880 61.817 -1.937 17872
555 1 23 . 1 1 3 3 THR CB C 3 79.960 79.960 69.908 10.052 17872
556 1 23 . 1 1 3 3 THR H H 3 8.570 8.570 8.233 0.337 17872
557 1 23 . 1 1 4 4 THR N N 4 112.300 112.300 114.470 -2.170 17872
558 1 23 . 1 1 4 4 THR HA H 4 4.630 4.630 4.477 0.153 17872
559 1 23 . 1 1 4 4 THR C C 4 173.360 173.360 174.372 -1.012 17872
560 1 23 . 1 1 4 4 THR CA C 4 59.240 59.240 60.900 -1.660 17872
561 1 23 . 1 1 4 4 THR CB C 4 78.730 78.730 70.042 8.688 17872
562 1 23 . 1 1 4 4 THR H H 4 8.730 8.730 8.097 0.633 17872
563 1 23 . 1 1 5 5 THR N N 5 115.800 115.800 115.678 0.122 17872
564 1 23 . 1 1 5 5 THR HA H 5 4.530 4.530 4.555 -0.025 17872
565 1 23 . 1 1 5 5 THR CA C 5 59.620 59.620 59.795 -0.175 17872
566 1 23 . 1 1 5 5 THR CB C 5 69.760 69.760 69.544 0.216 17872
567 1 23 . 1 1 5 5 THR H H 5 8.240 8.240 8.256 -0.016 17872
568 1 23 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.344 0.016 17872
569 1 23 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.859 -0.949 17872
570 1 23 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.094 1.036 17872
571 1 23 . 1 1 7 7 LEU N N 7 123.300 123.300 124.339 -1.039 17872
572 1 23 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.504 -0.264 17872
573 1 23 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.691 0.739 17872
574 1 23 . 1 1 7 7 LEU CB C 7 42.210 42.210 43.994 -1.784 17872
575 1 23 . 1 1 7 7 LEU H H 7 8.310 8.310 7.893 0.417 17872
576 1 24 . 1 1 3 3 THR N N 3 113.600 113.600 115.296 -1.696 17872
577 1 24 . 1 1 3 3 THR HA H 3 4.720 4.720 4.612 0.108 17872
578 1 24 . 1 1 3 3 THR C C 3 174.220 174.220 173.872 0.348 17872
579 1 24 . 1 1 3 3 THR CA C 3 59.880 59.880 61.165 -1.285 17872
580 1 24 . 1 1 3 3 THR CB C 3 79.960 79.960 69.828 10.132 17872
581 1 24 . 1 1 3 3 THR H H 3 8.570 8.570 8.197 0.373 17872
582 1 24 . 1 1 4 4 THR N N 4 112.300 112.300 111.794 0.506 17872
583 1 24 . 1 1 4 4 THR HA H 4 4.630 4.630 4.552 0.078 17872
584 1 24 . 1 1 4 4 THR C C 4 173.360 173.360 173.775 -0.415 17872
585 1 24 . 1 1 4 4 THR CA C 4 59.240 59.240 62.159 -2.919 17872
586 1 24 . 1 1 4 4 THR CB C 4 78.730 78.730 70.877 7.853 17872
587 1 24 . 1 1 4 4 THR H H 4 8.730 8.730 8.144 0.586 17872
588 1 24 . 1 1 5 5 THR N N 5 115.800 115.800 119.169 -3.369 17872
589 1 24 . 1 1 5 5 THR HA H 5 4.530 4.530 4.589 -0.059 17872
590 1 24 . 1 1 5 5 THR CA C 5 59.620 59.620 61.709 -2.089 17872
591 1 24 . 1 1 5 5 THR CB C 5 69.760 69.760 69.127 0.633 17872
592 1 24 . 1 1 5 5 THR H H 5 8.240 8.240 8.366 -0.126 17872
593 1 24 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.561 -0.201 17872
594 1 24 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.958 -0.048 17872
595 1 24 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.829 0.301 17872
596 1 24 . 1 1 7 7 LEU N N 7 123.300 123.300 121.063 2.237 17872
597 1 24 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.271 -0.031 17872
598 1 24 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.448 -0.018 17872
599 1 24 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.693 -0.483 17872
600 1 24 . 1 1 7 7 LEU H H 7 8.310 8.310 7.665 0.645 17872
601 1 25 . 1 1 3 3 THR N N 3 113.600 113.600 114.682 -1.082 17872
602 1 25 . 1 1 3 3 THR HA H 3 4.720 4.720 4.985 -0.265 17872
603 1 25 . 1 1 3 3 THR C C 3 174.220 174.220 173.863 0.357 17872
604 1 25 . 1 1 3 3 THR CA C 3 59.880 59.880 61.514 -1.634 17872
605 1 25 . 1 1 3 3 THR CB C 3 79.960 79.960 71.065 8.895 17872
606 1 25 . 1 1 3 3 THR H H 3 8.570 8.570 8.658 -0.088 17872
607 1 25 . 1 1 4 4 THR N N 4 112.300 112.300 113.770 -1.470 17872
608 1 25 . 1 1 4 4 THR HA H 4 4.630 4.630 4.574 0.056 17872
609 1 25 . 1 1 4 4 THR C C 4 173.360 173.360 173.268 0.092 17872
610 1 25 . 1 1 4 4 THR CA C 4 59.240 59.240 60.875 -1.635 17872
611 1 25 . 1 1 4 4 THR CB C 4 78.730 78.730 71.281 7.449 17872
612 1 25 . 1 1 4 4 THR H H 4 8.730 8.730 8.395 0.335 17872
613 1 25 . 1 1 5 5 THR N N 5 115.800 115.800 115.159 0.641 17872
614 1 25 . 1 1 5 5 THR HA H 5 4.530 4.530 4.627 -0.097 17872
615 1 25 . 1 1 5 5 THR CA C 5 59.620 59.620 60.826 -1.206 17872
616 1 25 . 1 1 5 5 THR CB C 5 69.760 69.760 69.159 0.601 17872
617 1 25 . 1 1 5 5 THR H H 5 8.240 8.240 8.323 -0.083 17872
618 1 25 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.786 -0.426 17872
619 1 25 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.079 0.831 17872
620 1 25 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.559 -0.429 17872
621 1 25 . 1 1 7 7 LEU N N 7 123.300 123.300 118.415 4.885 17872
622 1 25 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.585 -0.345 17872
623 1 25 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.313 0.117 17872
624 1 25 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.202 0.008 17872
625 1 25 . 1 1 7 7 LEU H H 7 8.310 8.310 8.403 -0.093 17872
626 1 26 . 1 1 3 3 THR N N 3 113.600 113.600 113.180 0.420 17872
627 1 26 . 1 1 3 3 THR HA H 3 4.720 4.720 5.124 -0.404 17872
628 1 26 . 1 1 3 3 THR C C 3 174.220 174.220 173.268 0.952 17872
629 1 26 . 1 1 3 3 THR CA C 3 59.880 59.880 61.468 -1.587 17872
630 1 26 . 1 1 3 3 THR CB C 3 79.960 79.960 70.582 9.378 17872
631 1 26 . 1 1 3 3 THR H H 3 8.570 8.570 8.658 -0.088 17872
632 1 26 . 1 1 4 4 THR N N 4 112.300 112.300 113.531 -1.231 17872
633 1 26 . 1 1 4 4 THR HA H 4 4.630 4.630 4.576 0.054 17872
634 1 26 . 1 1 4 4 THR C C 4 173.360 173.360 173.423 -0.063 17872
635 1 26 . 1 1 4 4 THR CA C 4 59.240 59.240 61.194 -1.954 17872
636 1 26 . 1 1 4 4 THR CB C 4 78.730 78.730 70.512 8.218 17872
637 1 26 . 1 1 4 4 THR H H 4 8.730 8.730 8.088 0.642 17872
638 1 26 . 1 1 5 5 THR N N 5 115.800 115.800 115.570 0.230 17872
639 1 26 . 1 1 5 5 THR HA H 5 4.530 4.530 4.581 -0.051 17872
640 1 26 . 1 1 5 5 THR CA C 5 59.620 59.620 59.165 0.455 17872
641 1 26 . 1 1 5 5 THR CB C 5 69.760 69.760 69.735 0.025 17872
642 1 26 . 1 1 5 5 THR H H 5 8.240 8.240 8.072 0.168 17872
643 1 26 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.401 -0.041 17872
644 1 26 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.364 -0.454 17872
645 1 26 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.728 0.402 17872
646 1 26 . 1 1 7 7 LEU N N 7 123.300 123.300 125.949 -2.649 17872
647 1 26 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.285 -0.045 17872
648 1 26 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.920 -0.490 17872
649 1 26 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.529 -0.319 17872
650 1 26 . 1 1 7 7 LEU H H 7 8.310 8.310 8.103 0.207 17872
651 1 27 . 1 1 3 3 THR N N 3 113.600 113.600 112.740 0.860 17872
652 1 27 . 1 1 3 3 THR HA H 3 4.720 4.720 5.028 -0.308 17872
653 1 27 . 1 1 3 3 THR C C 3 174.220 174.220 173.873 0.347 17872
654 1 27 . 1 1 3 3 THR CA C 3 59.880 59.880 61.424 -1.544 17872
655 1 27 . 1 1 3 3 THR CB C 3 79.960 79.960 69.520 10.440 17872
656 1 27 . 1 1 3 3 THR H H 3 8.570 8.570 8.578 -0.008 17872
657 1 27 . 1 1 4 4 THR N N 4 112.300 112.300 114.072 -1.772 17872
658 1 27 . 1 1 4 4 THR HA H 4 4.630 4.630 4.556 0.074 17872
659 1 27 . 1 1 4 4 THR C C 4 173.360 173.360 173.885 -0.525 17872
660 1 27 . 1 1 4 4 THR CA C 4 59.240 59.240 61.092 -1.852 17872
661 1 27 . 1 1 4 4 THR CB C 4 78.730 78.730 69.403 9.327 17872
662 1 27 . 1 1 4 4 THR H H 4 8.730 8.730 8.089 0.641 17872
663 1 27 . 1 1 5 5 THR N N 5 115.800 115.800 114.727 1.073 17872
664 1 27 . 1 1 5 5 THR HA H 5 4.530 4.530 4.554 -0.024 17872
665 1 27 . 1 1 5 5 THR CA C 5 59.620 59.620 59.575 0.045 17872
666 1 27 . 1 1 5 5 THR CB C 5 69.760 69.760 69.287 0.473 17872
667 1 27 . 1 1 5 5 THR H H 5 8.240 8.240 8.103 0.137 17872
668 1 27 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.436 -0.076 17872
669 1 27 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.173 -0.263 17872
670 1 27 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.986 0.144 17872
671 1 27 . 1 1 7 7 LEU N N 7 123.300 123.300 113.270 10.030 17872
672 1 27 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.700 -0.460 17872
673 1 27 . 1 1 7 7 LEU CA C 7 55.430 55.430 53.734 1.696 17872
674 1 27 . 1 1 7 7 LEU CB C 7 42.210 42.210 43.508 -1.298 17872
675 1 27 . 1 1 7 7 LEU H H 7 8.310 8.310 7.883 0.427 17872
676 1 28 . 1 1 3 3 THR N N 3 113.600 113.600 114.235 -0.635 17872
677 1 28 . 1 1 3 3 THR HA H 3 4.720 4.720 5.024 -0.304 17872
678 1 28 . 1 1 3 3 THR C C 3 174.220 174.220 174.193 0.027 17872
679 1 28 . 1 1 3 3 THR CA C 3 59.880 59.880 61.727 -1.847 17872
680 1 28 . 1 1 3 3 THR CB C 3 79.960 79.960 69.929 10.031 17872
681 1 28 . 1 1 3 3 THR H H 3 8.570 8.570 8.757 -0.187 17872
682 1 28 . 1 1 4 4 THR N N 4 112.300 112.300 113.089 -0.789 17872
683 1 28 . 1 1 4 4 THR HA H 4 4.630 4.630 4.501 0.129 17872
684 1 28 . 1 1 4 4 THR C C 4 173.360 173.360 173.902 -0.542 17872
685 1 28 . 1 1 4 4 THR CA C 4 59.240 59.240 61.045 -1.805 17872
686 1 28 . 1 1 4 4 THR CB C 4 78.730 78.730 70.597 8.134 17872
687 1 28 . 1 1 4 4 THR H H 4 8.730 8.730 7.991 0.739 17872
688 1 28 . 1 1 5 5 THR N N 5 115.800 115.800 114.285 1.515 17872
689 1 28 . 1 1 5 5 THR HA H 5 4.530 4.530 4.537 -0.007 17872
690 1 28 . 1 1 5 5 THR CA C 5 59.620 59.620 60.253 -0.633 17872
691 1 28 . 1 1 5 5 THR CB C 5 69.760 69.760 69.205 0.555 17872
692 1 28 . 1 1 5 5 THR H H 5 8.240 8.240 8.173 0.067 17872
693 1 28 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.609 -0.249 17872
694 1 28 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.767 0.143 17872
695 1 28 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.522 0.608 17872
696 1 28 . 1 1 7 7 LEU N N 7 123.300 123.300 123.241 0.059 17872
697 1 28 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.517 -0.277 17872
698 1 28 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.121 0.309 17872
699 1 28 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.274 -0.064 17872
700 1 28 . 1 1 7 7 LEU H H 7 8.310 8.310 8.147 0.163 17872
701 1 29 . 1 1 3 3 THR N N 3 113.600 113.600 115.176 -1.576 17872
702 1 29 . 1 1 3 3 THR HA H 3 4.720 4.720 4.725 -0.005 17872
703 1 29 . 1 1 3 3 THR C C 3 174.220 174.220 173.965 0.255 17872
704 1 29 . 1 1 3 3 THR CA C 3 59.880 59.880 61.426 -1.546 17872
705 1 29 . 1 1 3 3 THR CB C 3 79.960 79.960 70.169 9.791 17872
706 1 29 . 1 1 3 3 THR H H 3 8.570 8.570 8.056 0.514 17872
707 1 29 . 1 1 4 4 THR N N 4 112.300 112.300 113.634 -1.334 17872
708 1 29 . 1 1 4 4 THR HA H 4 4.630 4.630 4.620 0.010 17872
709 1 29 . 1 1 4 4 THR C C 4 173.360 173.360 173.937 -0.577 17872
710 1 29 . 1 1 4 4 THR CA C 4 59.240 59.240 61.215 -1.975 17872
711 1 29 . 1 1 4 4 THR CB C 4 78.730 78.730 70.357 8.373 17872
712 1 29 . 1 1 4 4 THR H H 4 8.730 8.730 8.061 0.669 17872
713 1 29 . 1 1 5 5 THR N N 5 115.800 115.800 115.029 0.771 17872
714 1 29 . 1 1 5 5 THR HA H 5 4.530 4.530 4.510 0.020 17872
715 1 29 . 1 1 5 5 THR CA C 5 59.620 59.620 59.971 -0.351 17872
716 1 29 . 1 1 5 5 THR CB C 5 69.760 69.760 68.819 0.941 17872
717 1 29 . 1 1 5 5 THR H H 5 8.240 8.240 8.056 0.184 17872
718 1 29 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.282 0.078 17872
719 1 29 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.231 -0.321 17872
720 1 29 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.735 0.395 17872
721 1 29 . 1 1 7 7 LEU N N 7 123.300 123.300 126.159 -2.859 17872
722 1 29 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.330 -0.090 17872
723 1 29 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.473 -0.043 17872
724 1 29 . 1 1 7 7 LEU CB C 7 42.210 42.210 41.685 0.525 17872
725 1 29 . 1 1 7 7 LEU H H 7 8.310 8.310 8.285 0.025 17872
726 1 30 . 1 1 3 3 THR N N 3 113.600 113.600 115.122 -1.522 17872
727 1 30 . 1 1 3 3 THR HA H 3 4.720 4.720 4.694 0.026 17872
728 1 30 . 1 1 3 3 THR C C 3 174.220 174.220 174.344 -0.124 17872
729 1 30 . 1 1 3 3 THR CA C 3 59.880 59.880 62.465 -2.585 17872
730 1 30 . 1 1 3 3 THR CB C 3 79.960 79.960 68.916 11.044 17872
731 1 30 . 1 1 3 3 THR H H 3 8.570 8.570 8.542 0.028 17872
732 1 30 . 1 1 4 4 THR N N 4 112.300 112.300 115.134 -2.834 17872
733 1 30 . 1 1 4 4 THR HA H 4 4.630 4.630 4.588 0.042 17872
734 1 30 . 1 1 4 4 THR C C 4 173.360 173.360 173.343 0.017 17872
735 1 30 . 1 1 4 4 THR CA C 4 59.240 59.240 61.205 -1.965 17872
736 1 30 . 1 1 4 4 THR CB C 4 78.730 78.730 69.915 8.815 17872
737 1 30 . 1 1 4 4 THR H H 4 8.730 8.730 7.881 0.849 17872
738 1 30 . 1 1 5 5 THR N N 5 115.800 115.800 116.697 -0.897 17872
739 1 30 . 1 1 5 5 THR HA H 5 4.530 4.530 4.586 -0.056 17872
740 1 30 . 1 1 5 5 THR CA C 5 59.620 59.620 60.440 -0.820 17872
741 1 30 . 1 1 5 5 THR CB C 5 69.760 69.760 69.165 0.595 17872
742 1 30 . 1 1 5 5 THR H H 5 8.240 8.240 8.306 -0.066 17872
743 1 30 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.312 0.048 17872
744 1 30 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.012 -0.102 17872
745 1 30 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.152 -0.022 17872
746 1 30 . 1 1 7 7 LEU N N 7 123.300 123.300 121.522 1.778 17872
747 1 30 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.311 -0.071 17872
748 1 30 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.167 0.263 17872
749 1 30 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.132 0.078 17872
750 1 30 . 1 1 7 7 LEU H H 7 8.310 8.310 8.251 0.059 17872
751 1 31 . 1 1 3 3 THR N N 3 113.600 113.600 114.853 -1.253 17872
752 1 31 . 1 1 3 3 THR HA H 3 4.720 4.720 5.052 -0.332 17872
753 1 31 . 1 1 3 3 THR C C 3 174.220 174.220 174.439 -0.219 17872
754 1 31 . 1 1 3 3 THR CA C 3 59.880 59.880 61.841 -1.961 17872
755 1 31 . 1 1 3 3 THR CB C 3 79.960 79.960 70.345 9.615 17872
756 1 31 . 1 1 3 3 THR H H 3 8.570 8.570 8.546 0.024 17872
757 1 31 . 1 1 4 4 THR N N 4 112.300 112.300 112.975 -0.675 17872
758 1 31 . 1 1 4 4 THR HA H 4 4.630 4.630 4.539 0.091 17872
759 1 31 . 1 1 4 4 THR C C 4 173.360 173.360 173.868 -0.508 17872
760 1 31 . 1 1 4 4 THR CA C 4 59.240 59.240 61.342 -2.102 17872
761 1 31 . 1 1 4 4 THR CB C 4 78.730 78.730 70.628 8.102 17872
762 1 31 . 1 1 4 4 THR H H 4 8.730 8.730 8.153 0.577 17872
763 1 31 . 1 1 5 5 THR N N 5 115.800 115.800 114.154 1.646 17872
764 1 31 . 1 1 5 5 THR HA H 5 4.530 4.530 4.643 -0.113 17872
765 1 31 . 1 1 5 5 THR CA C 5 59.620 59.620 59.730 -0.110 17872
766 1 31 . 1 1 5 5 THR CB C 5 69.760 69.760 69.003 0.757 17872
767 1 31 . 1 1 5 5 THR H H 5 8.240 8.240 8.223 0.017 17872
768 1 31 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.551 -0.191 17872
769 1 31 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.741 0.169 17872
770 1 31 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.674 0.456 17872
771 1 31 . 1 1 7 7 LEU N N 7 123.300 123.300 126.412 -3.112 17872
772 1 31 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.382 -0.142 17872
773 1 31 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.454 -0.024 17872
774 1 31 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.769 -0.559 17872
775 1 31 . 1 1 7 7 LEU H H 7 8.310 8.310 8.457 -0.147 17872
776 1 32 . 1 1 3 3 THR N N 3 113.600 113.600 113.631 -0.031 17872
777 1 32 . 1 1 3 3 THR HA H 3 4.720 4.720 5.074 -0.354 17872
778 1 32 . 1 1 3 3 THR C C 3 174.220 174.220 174.059 0.161 17872
779 1 32 . 1 1 3 3 THR CA C 3 59.880 59.880 61.524 -1.644 17872
780 1 32 . 1 1 3 3 THR CB C 3 79.960 79.960 70.419 9.541 17872
781 1 32 . 1 1 3 3 THR H H 3 8.570 8.570 8.718 -0.148 17872
782 1 32 . 1 1 4 4 THR N N 4 112.300 112.300 113.008 -0.708 17872
783 1 32 . 1 1 4 4 THR HA H 4 4.630 4.630 4.472 0.158 17872
784 1 32 . 1 1 4 4 THR C C 4 173.360 173.360 173.796 -0.436 17872
785 1 32 . 1 1 4 4 THR CA C 4 59.240 59.240 60.946 -1.706 17872
786 1 32 . 1 1 4 4 THR CB C 4 78.730 78.730 70.555 8.175 17872
787 1 32 . 1 1 4 4 THR H H 4 8.730 8.730 8.025 0.705 17872
788 1 32 . 1 1 5 5 THR N N 5 115.800 115.800 117.364 -1.564 17872
789 1 32 . 1 1 5 5 THR HA H 5 4.530 4.530 4.604 -0.074 17872
790 1 32 . 1 1 5 5 THR CA C 5 59.620 59.620 60.662 -1.042 17872
791 1 32 . 1 1 5 5 THR CB C 5 69.760 69.760 69.573 0.187 17872
792 1 32 . 1 1 5 5 THR H H 5 8.240 8.240 8.216 0.024 17872
793 1 32 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.416 -0.056 17872
794 1 32 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.282 -0.372 17872
795 1 32 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.148 -0.018 17872
796 1 32 . 1 1 7 7 LEU N N 7 123.300 123.300 115.208 8.092 17872
797 1 32 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.750 -0.510 17872
798 1 32 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.994 0.436 17872
799 1 32 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.731 -0.521 17872
800 1 32 . 1 1 7 7 LEU H H 7 8.310 8.310 8.350 -0.040 17872
801 1 33 . 1 1 3 3 THR N N 3 113.600 113.600 115.144 -1.544 17872
802 1 33 . 1 1 3 3 THR HA H 3 4.720 4.720 5.022 -0.302 17872
803 1 33 . 1 1 3 3 THR C C 3 174.220 174.220 173.832 0.388 17872
804 1 33 . 1 1 3 3 THR CA C 3 59.880 59.880 61.579 -1.699 17872
805 1 33 . 1 1 3 3 THR CB C 3 79.960 79.960 70.904 9.056 17872
806 1 33 . 1 1 3 3 THR H H 3 8.570 8.570 8.507 0.063 17872
807 1 33 . 1 1 4 4 THR N N 4 112.300 112.300 113.751 -1.451 17872
808 1 33 . 1 1 4 4 THR HA H 4 4.630 4.630 4.500 0.130 17872
809 1 33 . 1 1 4 4 THR C C 4 173.360 173.360 173.629 -0.269 17872
810 1 33 . 1 1 4 4 THR CA C 4 59.240 59.240 61.279 -2.039 17872
811 1 33 . 1 1 4 4 THR CB C 4 78.730 78.730 70.908 7.822 17872
812 1 33 . 1 1 4 4 THR H H 4 8.730 8.730 8.150 0.580 17872
813 1 33 . 1 1 5 5 THR N N 5 115.800 115.800 115.136 0.664 17872
814 1 33 . 1 1 5 5 THR HA H 5 4.530 4.530 4.587 -0.057 17872
815 1 33 . 1 1 5 5 THR CA C 5 59.620 59.620 59.923 -0.304 17872
816 1 33 . 1 1 5 5 THR CB C 5 69.760 69.760 68.495 1.265 17872
817 1 33 . 1 1 5 5 THR H H 5 8.240 8.240 8.039 0.201 17872
818 1 33 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.322 0.038 17872
819 1 33 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.086 -0.176 17872
820 1 33 . 1 1 6 6 PRO CB C 6 32.130 32.130 32.099 0.031 17872
821 1 33 . 1 1 7 7 LEU N N 7 123.300 123.300 124.443 -1.143 17872
822 1 33 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.320 -0.080 17872
823 1 33 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.179 0.251 17872
824 1 33 . 1 1 7 7 LEU CB C 7 42.210 42.210 41.697 0.513 17872
825 1 33 . 1 1 7 7 LEU H H 7 8.310 8.310 8.338 -0.028 17872
826 1 34 . 1 1 3 3 THR N N 3 113.600 113.600 113.878 -0.278 17872
827 1 34 . 1 1 3 3 THR HA H 3 4.720 4.720 5.108 -0.388 17872
828 1 34 . 1 1 3 3 THR C C 3 174.220 174.220 174.096 0.124 17872
829 1 34 . 1 1 3 3 THR CA C 3 59.880 59.880 61.616 -1.736 17872
830 1 34 . 1 1 3 3 THR CB C 3 79.960 79.960 70.080 9.880 17872
831 1 34 . 1 1 3 3 THR H H 3 8.570 8.570 8.585 -0.015 17872
832 1 34 . 1 1 4 4 THR N N 4 112.300 112.300 113.281 -0.981 17872
833 1 34 . 1 1 4 4 THR HA H 4 4.630 4.630 4.483 0.147 17872
834 1 34 . 1 1 4 4 THR C C 4 173.360 173.360 173.778 -0.418 17872
835 1 34 . 1 1 4 4 THR CA C 4 59.240 59.240 61.263 -2.023 17872
836 1 34 . 1 1 4 4 THR CB C 4 78.730 78.730 70.434 8.296 17872
837 1 34 . 1 1 4 4 THR H H 4 8.730 8.730 8.179 0.551 17872
838 1 34 . 1 1 5 5 THR N N 5 115.800 115.800 114.826 0.974 17872
839 1 34 . 1 1 5 5 THR HA H 5 4.530 4.530 4.616 -0.086 17872
840 1 34 . 1 1 5 5 THR CA C 5 59.620 59.620 60.301 -0.681 17872
841 1 34 . 1 1 5 5 THR CB C 5 69.760 69.760 68.753 1.007 17872
842 1 34 . 1 1 5 5 THR H H 5 8.240 8.240 8.301 -0.061 17872
843 1 34 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.543 -0.183 17872
844 1 34 . 1 1 6 6 PRO CA C 6 62.910 62.910 62.749 0.161 17872
845 1 34 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.730 0.400 17872
846 1 34 . 1 1 7 7 LEU N N 7 123.300 123.300 127.554 -4.254 17872
847 1 34 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.343 -0.103 17872
848 1 34 . 1 1 7 7 LEU CA C 7 55.430 55.430 55.134 0.296 17872
849 1 34 . 1 1 7 7 LEU CB C 7 42.210 42.210 39.910 2.300 17872
850 1 34 . 1 1 7 7 LEU H H 7 8.310 8.310 8.674 -0.364 17872
851 1 35 . 1 1 3 3 THR N N 3 113.600 113.600 113.032 0.568 17872
852 1 35 . 1 1 3 3 THR HA H 3 4.720 4.720 5.053 -0.333 17872
853 1 35 . 1 1 3 3 THR C C 3 174.220 174.220 173.342 0.878 17872
854 1 35 . 1 1 3 3 THR CA C 3 59.880 59.880 61.241 -1.361 17872
855 1 35 . 1 1 3 3 THR CB C 3 79.960 79.960 71.290 8.670 17872
856 1 35 . 1 1 3 3 THR H H 3 8.570 8.570 8.631 -0.061 17872
857 1 35 . 1 1 4 4 THR N N 4 112.300 112.300 114.939 -2.639 17872
858 1 35 . 1 1 4 4 THR HA H 4 4.630 4.630 4.549 0.081 17872
859 1 35 . 1 1 4 4 THR C C 4 173.360 173.360 173.662 -0.302 17872
860 1 35 . 1 1 4 4 THR CA C 4 59.240 59.240 61.378 -2.138 17872
861 1 35 . 1 1 4 4 THR CB C 4 78.730 78.730 70.564 8.166 17872
862 1 35 . 1 1 4 4 THR H H 4 8.730 8.730 8.104 0.626 17872
863 1 35 . 1 1 5 5 THR N N 5 115.800 115.800 115.265 0.535 17872
864 1 35 . 1 1 5 5 THR HA H 5 4.530 4.530 4.535 -0.005 17872
865 1 35 . 1 1 5 5 THR CA C 5 59.620 59.620 60.109 -0.490 17872
866 1 35 . 1 1 5 5 THR CB C 5 69.760 69.760 68.438 1.323 17872
867 1 35 . 1 1 5 5 THR H H 5 8.240 8.240 8.064 0.176 17872
868 1 35 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.318 0.042 17872
869 1 35 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.331 -0.421 17872
870 1 35 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.765 0.365 17872
871 1 35 . 1 1 7 7 LEU N N 7 123.300 123.300 125.252 -1.952 17872
872 1 35 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.362 -0.122 17872
873 1 35 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.928 0.502 17872
874 1 35 . 1 1 7 7 LEU CB C 7 42.210 42.210 40.892 1.318 17872
875 1 35 . 1 1 7 7 LEU H H 7 8.310 8.310 8.227 0.083 17872
876 1 36 . 1 1 3 3 THR N N 3 113.600 113.600 114.869 -1.269 17872
877 1 36 . 1 1 3 3 THR HA H 3 4.720 4.720 4.662 0.058 17872
878 1 36 . 1 1 3 3 THR C C 3 174.220 174.220 173.846 0.374 17872
879 1 36 . 1 1 3 3 THR CA C 3 59.880 59.880 61.115 -1.235 17872
880 1 36 . 1 1 3 3 THR CB C 3 79.960 79.960 70.912 9.048 17872
881 1 36 . 1 1 3 3 THR H H 3 8.570 8.570 7.946 0.624 17872
882 1 36 . 1 1 4 4 THR N N 4 112.300 112.300 114.923 -2.623 17872
883 1 36 . 1 1 4 4 THR HA H 4 4.630 4.630 4.600 0.030 17872
884 1 36 . 1 1 4 4 THR C C 4 173.360 173.360 174.647 -1.287 17872
885 1 36 . 1 1 4 4 THR CA C 4 59.240 59.240 61.778 -2.538 17872
886 1 36 . 1 1 4 4 THR CB C 4 78.730 78.730 69.812 8.918 17872
887 1 36 . 1 1 4 4 THR H H 4 8.730 8.730 8.207 0.523 17872
888 1 36 . 1 1 5 5 THR N N 5 115.800 115.800 115.998 -0.198 17872
889 1 36 . 1 1 5 5 THR HA H 5 4.530 4.530 4.522 0.008 17872
890 1 36 . 1 1 5 5 THR CA C 5 59.620 59.620 59.948 -0.328 17872
891 1 36 . 1 1 5 5 THR CB C 5 69.760 69.760 69.490 0.270 17872
892 1 36 . 1 1 5 5 THR H H 5 8.240 8.240 8.115 0.125 17872
893 1 36 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.368 -0.008 17872
894 1 36 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.833 -0.923 17872
895 1 36 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.002 1.128 17872
896 1 36 . 1 1 7 7 LEU N N 7 123.300 123.300 123.354 -0.054 17872
897 1 36 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.501 -0.261 17872
898 1 36 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.469 0.961 17872
899 1 36 . 1 1 7 7 LEU CB C 7 42.210 42.210 44.471 -2.260 17872
900 1 36 . 1 1 7 7 LEU H H 7 8.310 8.310 7.894 0.416 17872
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 4 1.844 1.242 1.573 17872
2 1 1 "Average Difference" HA 5 0.160 0.043 0.172 17872
3 1 1 "Average Difference" C 2 0.618 -0.198 0.828 17872
4 1 1 "Average Difference" CA 5 1.170 0.834 0.917 17872
5 1 1 "Average Difference" CB 5 5.464 -3.572 4.624 17872
6 1 1 "Average Difference" HN 4 0.380 -0.145 0.406 17872
7 1 2 "Average Difference" N 4 2.149 0.751 2.325 17872
8 1 2 "Average Difference" HA 5 0.152 0.099 0.129 17872
9 1 2 "Average Difference" C 2 0.770 0.353 0.967 17872
10 1 2 "Average Difference" CA 5 1.108 0.601 1.041 17872
11 1 2 "Average Difference" CB 5 5.729 -4.293 4.241 17872
12 1 2 "Average Difference" HN 4 0.340 -0.016 0.392 17872
13 1 3 "Average Difference" N 4 1.397 0.670 1.416 17872
14 1 3 "Average Difference" HA 5 0.163 0.048 0.175 17872
15 1 3 "Average Difference" C 2 0.741 -0.146 1.027 17872
16 1 3 "Average Difference" CA 5 1.108 0.732 0.930 17872
17 1 3 "Average Difference" CB 5 5.084 -3.357 4.268 17872
18 1 3 "Average Difference" HN 4 0.315 -0.153 0.318 17872
19 1 4 "Average Difference" N 4 1.401 -0.048 1.617 17872
20 1 4 "Average Difference" HA 5 0.126 0.057 0.126 17872
21 1 4 "Average Difference" C 2 0.671 -0.280 0.862 17872
22 1 4 "Average Difference" CA 5 1.814 1.156 1.564 17872
23 1 4 "Average Difference" CB 5 5.546 -3.732 4.586 17872
24 1 4 "Average Difference" HN 4 0.442 -0.373 0.274 17872
25 1 5 "Average Difference" N 4 1.344 0.999 1.037 17872
26 1 5 "Average Difference" HA 5 0.168 0.062 0.174 17872
27 1 5 "Average Difference" C 2 0.688 -0.258 0.902 17872
28 1 5 "Average Difference" CA 5 1.308 0.876 1.086 17872
29 1 5 "Average Difference" CB 5 5.278 -3.588 4.328 17872
30 1 5 "Average Difference" HN 4 0.301 -0.135 0.311 17872
31 1 6 "Average Difference" N 4 0.908 0.663 0.715 17872
32 1 6 "Average Difference" HA 5 0.285 0.141 0.277 17872
33 1 6 "Average Difference" C 2 0.190 0.073 0.248 17872
34 1 6 "Average Difference" CA 5 1.207 0.707 1.093 17872
35 1 6 "Average Difference" CB 5 5.716 -3.488 5.062 17872
36 1 6 "Average Difference" HN 4 0.387 -0.270 0.319 17872
37 1 7 "Average Difference" N 4 1.033 0.665 0.912 17872
38 1 7 "Average Difference" HA 5 0.157 0.070 0.158 17872
39 1 7 "Average Difference" C 2 0.265 0.195 0.254 17872
40 1 7 "Average Difference" CA 5 1.356 0.944 1.088 17872
41 1 7 "Average Difference" CB 5 5.654 -3.679 4.801 17872
42 1 7 "Average Difference" HN 4 0.405 -0.335 0.262 17872
43 1 8 "Average Difference" N 4 1.503 0.061 1.734 17872
44 1 8 "Average Difference" HA 5 0.206 0.147 0.162 17872
45 1 8 "Average Difference" C 2 0.657 -0.087 0.921 17872
46 1 8 "Average Difference" CA 5 1.119 0.892 0.755 17872
47 1 8 "Average Difference" CB 5 5.406 -3.439 4.663 17872
48 1 8 "Average Difference" HN 4 0.328 -0.127 0.349 17872
49 1 9 "Average Difference" N 4 2.171 1.143 2.131 17872
50 1 9 "Average Difference" HA 5 0.103 -0.056 0.097 17872
51 1 9 "Average Difference" C 2 1.029 0.994 0.374 17872
52 1 9 "Average Difference" CA 5 1.198 0.775 1.021 17872
53 1 9 "Average Difference" CB 5 5.927 -4.233 4.639 17872
54 1 9 "Average Difference" HN 4 0.318 -0.272 0.190 17872
55 1 10 "Average Difference" N 4 0.964 0.665 0.807 17872
56 1 10 "Average Difference" HA 5 0.205 0.120 0.186 17872
57 1 10 "Average Difference" C 2 0.641 -0.382 0.728 17872
58 1 10 "Average Difference" CA 5 1.272 0.717 1.175 17872
59 1 10 "Average Difference" CB 5 5.253 -3.067 4.767 17872
60 1 10 "Average Difference" HN 4 0.303 -0.228 0.230 17872
61 1 11 "Average Difference" N 4 1.713 0.949 1.646 17872
62 1 11 "Average Difference" HA 5 0.172 0.090 0.164 17872
63 1 11 "Average Difference" C 2 0.625 0.096 0.874 17872
64 1 11 "Average Difference" CA 5 1.256 0.757 1.121 17872
65 1 11 "Average Difference" CB 5 5.412 -3.508 4.608 17872
66 1 11 "Average Difference" HN 4 0.379 -0.350 0.167 17872
67 1 12 "Average Difference" N 4 1.823 1.138 1.644 17872
68 1 12 "Average Difference" HA 5 0.232 0.034 0.257 17872
69 1 12 "Average Difference" C 2 1.320 1.312 0.203 17872
70 1 12 "Average Difference" CA 5 1.209 0.810 1.004 17872
71 1 12 "Average Difference" CB 5 5.886 -3.728 5.092 17872
72 1 12 "Average Difference" HN 4 0.424 -0.357 0.265 17872
73 1 13 "Average Difference" N 4 1.546 0.383 1.729 17872
74 1 13 "Average Difference" HA 5 0.152 0.100 0.128 17872
75 1 13 "Average Difference" C 2 0.340 -0.338 0.054 17872
76 1 13 "Average Difference" CA 5 1.188 0.580 1.159 17872
77 1 13 "Average Difference" CB 5 5.259 -3.862 3.991 17872
78 1 13 "Average Difference" HN 4 0.192 -0.071 0.205 17872
79 1 14 "Average Difference" N 4 0.928 0.332 1.000 17872
80 1 14 "Average Difference" HA 5 0.138 0.085 0.121 17872
81 1 14 "Average Difference" C 2 0.604 0.600 0.100 17872
82 1 14 "Average Difference" CA 5 1.433 0.981 1.167 17872
83 1 14 "Average Difference" CB 5 6.067 -3.387 5.628 17872
84 1 14 "Average Difference" HN 4 0.363 -0.335 0.160 17872
85 1 15 "Average Difference" N 4 0.649 0.167 0.723 17872
86 1 15 "Average Difference" HA 5 0.252 0.133 0.239 17872
87 1 15 "Average Difference" C 2 0.648 -0.294 0.816 17872
88 1 15 "Average Difference" CA 5 1.288 0.621 1.262 17872
89 1 15 "Average Difference" CB 5 5.593 -3.143 5.173 17872
90 1 15 "Average Difference" HN 4 0.392 -0.235 0.362 17872
91 1 16 "Average Difference" N 4 2.017 1.677 1.294 17872
92 1 16 "Average Difference" HA 5 0.137 0.053 0.141 17872
93 1 16 "Average Difference" C 2 0.331 0.293 0.219 17872
94 1 16 "Average Difference" CA 5 1.340 0.893 1.117 17872
95 1 16 "Average Difference" CB 5 5.659 -4.061 4.406 17872
96 1 16 "Average Difference" HN 4 0.426 -0.078 0.484 17872
97 1 17 "Average Difference" N 4 1.163 0.697 1.075 17872
98 1 17 "Average Difference" HA 5 0.206 0.167 0.135 17872
99 1 17 "Average Difference" C 2 0.342 0.016 0.484 17872
100 1 17 "Average Difference" CA 5 1.270 0.825 1.079 17872
101 1 17 "Average Difference" CB 5 5.537 -3.626 4.678 17872
102 1 17 "Average Difference" HN 4 0.380 -0.262 0.319 17872
103 1 18 "Average Difference" N 4 0.902 0.854 0.336 17872
104 1 18 "Average Difference" HA 5 0.141 0.041 0.151 17872
105 1 18 "Average Difference" C 2 0.576 0.494 0.418 17872
106 1 18 "Average Difference" CA 5 1.114 0.771 0.899 17872
107 1 18 "Average Difference" CB 5 5.746 -3.666 4.947 17872
108 1 18 "Average Difference" HN 4 0.279 -0.137 0.281 17872
109 1 19 "Average Difference" N 4 1.637 1.313 1.128 17872
110 1 19 "Average Difference" HA 5 0.116 0.056 0.113 17872
111 1 19 "Average Difference" C 2 0.761 0.288 0.996 17872
112 1 19 "Average Difference" CA 5 1.295 0.769 1.166 17872
113 1 19 "Average Difference" CB 5 5.574 -3.649 4.711 17872
114 1 19 "Average Difference" HN 4 0.287 -0.172 0.266 17872
115 1 20 "Average Difference" N 4 1.539 -0.238 1.755 17872
116 1 20 "Average Difference" HA 5 0.173 0.092 0.164 17872
117 1 20 "Average Difference" C 2 0.821 0.808 0.200 17872
118 1 20 "Average Difference" CA 5 1.269 0.624 1.236 17872
119 1 20 "Average Difference" CB 5 6.174 -4.056 5.205 17872
120 1 20 "Average Difference" HN 4 0.287 -0.216 0.218 17872
121 1 21 "Average Difference" N 4 1.532 0.018 1.769 17872
122 1 21 "Average Difference" HA 5 0.104 -0.014 0.115 17872
123 1 21 "Average Difference" C 2 0.662 0.555 0.509 17872
124 1 21 "Average Difference" CA 5 1.216 0.691 1.118 17872
125 1 21 "Average Difference" CB 5 5.932 -4.058 4.838 17872
126 1 21 "Average Difference" HN 4 0.365 -0.303 0.236 17872
127 1 22 "Average Difference" N 4 1.445 1.347 0.603 17872
128 1 22 "Average Difference" HA 5 0.174 0.057 0.184 17872
129 1 22 "Average Difference" C 2 0.648 -0.284 0.824 17872
130 1 22 "Average Difference" CA 5 1.134 0.865 0.819 17872
131 1 22 "Average Difference" CB 5 5.013 -3.163 4.348 17872
132 1 22 "Average Difference" HN 4 0.302 -0.139 0.310 17872
133 1 23 "Average Difference" N 4 1.207 0.735 1.105 17872
134 1 23 "Average Difference" HA 5 0.155 -0.009 0.173 17872
135 1 23 "Average Difference" C 2 0.726 0.593 0.593 17872
136 1 23 "Average Difference" CA 5 1.264 0.796 1.097 17872
137 1 23 "Average Difference" CB 5 6.014 -3.641 5.351 17872
138 1 23 "Average Difference" HN 4 0.415 -0.343 0.270 17872
139 1 24 "Average Difference" N 4 2.207 0.580 2.459 17872
140 1 24 "Average Difference" HA 5 0.112 0.021 0.123 17872
141 1 24 "Average Difference" C 2 0.383 0.033 0.540 17872
142 1 24 "Average Difference" CA 5 1.705 1.272 1.270 17872
143 1 24 "Average Difference" CB 5 5.745 -3.687 4.926 17872
144 1 24 "Average Difference" HN 4 0.478 -0.370 0.351 17872
145 1 25 "Average Difference" N 4 2.627 -0.744 2.909 17872
146 1 25 "Average Difference" HA 5 0.277 0.215 0.194 17872
147 1 25 "Average Difference" C 2 0.261 -0.224 0.187 17872
148 1 25 "Average Difference" CA 5 1.225 0.705 1.120 17872
149 1 25 "Average Difference" CB 5 5.199 -3.305 4.487 17872
150 1 25 "Average Difference" HN 4 0.184 -0.018 0.211 17872
151 1 26 "Average Difference" N 4 1.480 0.807 1.432 17872
152 1 26 "Average Difference" HA 5 0.186 0.097 0.177 17872
153 1 26 "Average Difference" C 2 0.675 -0.444 0.718 17872
154 1 26 "Average Difference" CA 5 1.183 0.806 0.967 17872
155 1 26 "Average Difference" CB 5 5.581 -3.541 4.823 17872
156 1 26 "Average Difference" HN 4 0.350 -0.232 0.303 17872
157 1 27 "Average Difference" N 4 5.139 -2.548 5.153 17872
158 1 27 "Average Difference" HA 5 0.252 0.159 0.219 17872
159 1 27 "Average Difference" C 2 0.445 0.089 0.617 17872
160 1 27 "Average Difference" CA 5 1.324 0.384 1.416 17872
161 1 27 "Average Difference" CB 5 6.291 -3.817 5.592 17872
162 1 27 "Average Difference" HN 4 0.391 -0.299 0.291 17872
163 1 28 "Average Difference" N 4 0.912 -0.038 1.052 17872
164 1 28 "Average Difference" HA 5 0.223 0.142 0.192 17872
165 1 28 "Average Difference" C 2 0.384 0.257 0.402 17872
166 1 28 "Average Difference" CA 5 1.199 0.767 1.030 17872
167 1 28 "Average Difference" CB 5 5.787 -3.853 4.828 17872
168 1 28 "Average Difference" HN 4 0.391 -0.196 0.391 17872
169 1 29 "Average Difference" N 4 1.805 1.249 1.504 17872
170 1 29 "Average Difference" HA 5 0.054 -0.003 0.060 17872
171 1 29 "Average Difference" C 2 0.446 0.161 0.588 17872
172 1 29 "Average Difference" CA 5 1.142 0.847 0.856 17872
173 1 29 "Average Difference" CB 5 5.784 -4.005 4.666 17872
174 1 29 "Average Difference" HN 4 0.432 -0.348 0.295 17872
175 1 30 "Average Difference" N 4 1.892 0.869 1.940 17872
176 1 30 "Average Difference" HA 5 0.051 0.002 0.057 17872
177 1 30 "Average Difference" C 2 0.088 0.053 0.100 17872
178 1 30 "Average Difference" CA 5 1.503 1.042 1.211 17872
179 1 30 "Average Difference" CB 5 6.325 -4.102 5.383 17872
180 1 30 "Average Difference" HN 4 0.427 -0.217 0.425 17872
181 1 31 "Average Difference" N 4 1.899 0.848 1.961 17872
182 1 31 "Average Difference" HA 5 0.194 0.137 0.153 17872
183 1 31 "Average Difference" C 2 0.391 0.363 0.204 17872
184 1 31 "Average Difference" CA 5 1.289 0.805 1.125 17872
185 1 31 "Average Difference" CB 5 5.642 -3.674 4.787 17872
186 1 31 "Average Difference" HN 4 0.298 -0.118 0.316 17872
187 1 32 "Average Difference" N 4 4.136 -1.447 4.474 17872
188 1 32 "Average Difference" HA 5 0.289 0.167 0.264 17872
189 1 32 "Average Difference" C 2 0.329 0.138 0.422 17872
190 1 32 "Average Difference" CA 5 1.185 0.865 0.906 17872
191 1 32 "Average Difference" CB 5 5.624 -3.473 4.946 17872
192 1 32 "Average Difference" HN 4 0.361 -0.135 0.387 17872
193 1 33 "Average Difference" N 4 1.249 0.868 1.036 17872
194 1 33 "Average Difference" HA 5 0.154 0.054 0.162 17872
195 1 33 "Average Difference" C 2 0.334 -0.060 0.465 17872
196 1 33 "Average Difference" CA 5 1.203 0.793 1.010 17872
197 1 33 "Average Difference" CB 5 5.386 -3.737 4.336 17872
198 1 33 "Average Difference" HN 4 0.309 -0.204 0.268 17872
199 1 34 "Average Difference" N 4 2.241 1.135 2.231 17872
200 1 34 "Average Difference" HA 5 0.211 0.123 0.192 17872
201 1 34 "Average Difference" C 2 0.308 0.147 0.383 17872
202 1 34 "Average Difference" CA 5 1.240 0.797 1.062 17872
203 1 34 "Average Difference" CB 5 5.881 -4.377 4.391 17872
204 1 34 "Average Difference" HN 4 0.332 -0.028 0.382 17872
205 1 35 "Average Difference" N 4 1.687 0.872 1.668 17872
206 1 35 "Average Difference" HA 5 0.164 0.067 0.167 17872
207 1 35 "Average Difference" C 2 0.657 -0.288 0.834 17872
208 1 35 "Average Difference" CA 5 1.191 0.781 1.005 17872
209 1 35 "Average Difference" CB 5 5.394 -3.968 4.085 17872
210 1 35 "Average Difference" HN 4 0.329 -0.206 0.296 17872
211 1 36 "Average Difference" N 4 1.461 1.036 1.189 17872
212 1 36 "Average Difference" HA 5 0.120 0.035 0.129 17872
213 1 36 "Average Difference" C 2 0.948 0.456 1.175 17872
214 1 36 "Average Difference" CA 5 1.404 0.813 1.279 17872
215 1 36 "Average Difference" CB 5 5.794 -3.420 5.228 17872
216 1 36 "Average Difference" HN 4 0.462 -0.422 0.216 17872
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 17872
_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 3 3 THR N N 3 113.600 113.600 114.157 -0.557 17872
2 1 . 1 1 3 3 THR HA H 3 4.720 4.720 4.925 -0.205 17872
3 1 . 1 1 3 3 THR C C 3 174.220 174.220 173.976 0.244 17872
4 1 . 1 1 3 3 THR CA C 3 59.880 59.880 61.509 -1.629 17872
5 1 . 1 1 3 3 THR CB C 3 79.960 79.960 70.555 9.405 17872
6 1 . 1 1 3 3 THR H H 3 8.570 8.570 8.522 0.048 17872
7 1 . 1 1 4 4 THR N N 4 112.300 112.300 113.828 -1.528 17872
8 1 . 1 1 4 4 THR HA H 4 4.630 4.630 4.536 0.094 17872
9 1 . 1 1 4 4 THR C C 4 173.360 173.360 173.887 -0.527 17872
10 1 . 1 1 4 4 THR CA C 4 59.240 59.240 61.249 -2.009 17872
11 1 . 1 1 4 4 THR CB C 4 78.730 78.730 70.464 8.266 17872
12 1 . 1 1 4 4 THR H H 4 8.730 8.730 8.132 0.598 17872
13 1 . 1 1 5 5 THR N N 5 115.800 115.800 115.764 0.036 17872
14 1 . 1 1 5 5 THR HA H 5 4.530 4.530 4.572 -0.042 17872
15 1 . 1 1 5 5 THR CA C 5 59.620 59.620 60.163 -0.543 17872
16 1 . 1 1 5 5 THR CB C 5 69.760 69.760 69.181 0.579 17872
17 1 . 1 1 5 5 THR H H 5 8.240 8.240 8.162 0.078 17872
18 1 . 1 1 6 6 PRO HA H 6 4.360 4.360 4.414 -0.054 17872
19 1 . 1 1 6 6 PRO CA C 6 62.910 62.910 63.191 -0.281 17872
20 1 . 1 1 6 6 PRO CB C 6 32.130 32.130 31.716 0.414 17872
21 1 . 1 1 7 7 LEU N N 7 123.300 123.300 123.437 -0.137 17872
22 1 . 1 1 7 7 LEU HA H 7 4.240 4.240 4.426 -0.186 17872
23 1 . 1 1 7 7 LEU CA C 7 55.430 55.430 54.982 0.448 17872
24 1 . 1 1 7 7 LEU CB C 7 42.210 42.210 42.407 -0.197 17872
25 1 . 1 1 7 7 LEU H H 7 8.310 8.310 8.163 0.147 17872
stop_
save_