data_17871
save_entry_information
_Entry.Sf_category entry_information
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Entry_ID 17871
_Entry.PDB_ID 2LHY
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 17871
_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 3 113.600 113.600 113.569 0.031 17871
2 1 1 . 1 1 3 3 THR HA H 3 4.610 4.610 4.933 -0.323 17871
3 1 1 . 1 1 3 3 THR CA C 3 60.150 60.150 61.386 -1.236 17871
4 1 1 . 1 1 3 3 THR CB C 3 78.930 78.930 71.005 7.925 17871
5 1 1 . 1 1 3 3 THR H H 3 8.540 8.540 8.506 0.034 17871
6 1 1 . 1 1 4 4 THR N N 4 114.500 114.500 114.128 0.372 17871
7 1 1 . 1 1 4 4 THR HA H 4 4.560 4.560 4.436 0.124 17871
8 1 1 . 1 1 4 4 THR CA C 4 61.040 61.040 61.111 -0.070 17871
9 1 1 . 1 1 4 4 THR CB C 4 70.610 70.610 70.085 0.524 17871
10 1 1 . 1 1 4 4 THR H H 4 8.270 8.270 8.246 0.024 17871
11 1 1 . 1 1 5 5 THR N N 5 114.400 114.400 116.743 -2.343 17871
12 1 1 . 1 1 5 5 THR HA H 5 4.650 4.650 4.747 -0.097 17871
13 1 1 . 1 1 5 5 THR CA C 5 58.030 58.030 60.430 -2.400 17871
14 1 1 . 1 1 5 5 THR CB C 5 77.360 77.360 67.978 9.383 17871
15 1 1 . 1 1 5 5 THR H H 5 8.470 8.470 8.256 0.214 17871
16 1 1 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.530 -0.070 17871
17 1 1 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.838 -0.248 17871
18 1 1 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.982 0.288 17871
19 1 1 . 1 1 7 7 LEU N N 7 121.400 121.400 124.789 -3.389 17871
20 1 1 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.296 -0.176 17871
21 1 1 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.171 0.279 17871
22 1 1 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.165 0.525 17871
23 1 1 . 1 1 7 7 LEU H H 7 8.200 8.200 8.252 -0.052 17871
24 1 2 . 1 1 3 3 THR N N 3 113.600 113.600 114.041 -0.441 17871
25 1 2 . 1 1 3 3 THR HA H 3 4.610 4.610 4.848 -0.238 17871
26 1 2 . 1 1 3 3 THR CA C 3 60.150 60.150 61.864 -1.714 17871
27 1 2 . 1 1 3 3 THR CB C 3 78.930 78.930 71.313 7.617 17871
28 1 2 . 1 1 3 3 THR H H 3 8.540 8.540 8.624 -0.084 17871
29 1 2 . 1 1 4 4 THR N N 4 114.500 114.500 114.374 0.126 17871
30 1 2 . 1 1 4 4 THR HA H 4 4.560 4.560 4.456 0.104 17871
31 1 2 . 1 1 4 4 THR CA C 4 61.040 61.040 61.368 -0.328 17871
32 1 2 . 1 1 4 4 THR CB C 4 70.610 70.610 70.250 0.360 17871
33 1 2 . 1 1 4 4 THR H H 4 8.270 8.270 8.205 0.065 17871
34 1 2 . 1 1 5 5 THR N N 5 114.400 114.400 116.182 -1.782 17871
35 1 2 . 1 1 5 5 THR HA H 5 4.650 4.650 4.699 -0.049 17871
36 1 2 . 1 1 5 5 THR CA C 5 58.030 58.030 60.167 -2.137 17871
37 1 2 . 1 1 5 5 THR CB C 5 77.360 77.360 68.890 8.470 17871
38 1 2 . 1 1 5 5 THR H H 5 8.470 8.470 8.093 0.377 17871
39 1 2 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.501 -0.041 17871
40 1 2 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.760 -0.170 17871
41 1 2 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.090 0.180 17871
42 1 2 . 1 1 7 7 LEU N N 7 121.400 121.400 123.793 -2.393 17871
43 1 2 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.287 -0.167 17871
44 1 2 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.068 0.382 17871
45 1 2 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.063 0.627 17871
46 1 2 . 1 1 7 7 LEU H H 7 8.200 8.200 8.349 -0.149 17871
47 1 3 . 1 1 3 3 THR N N 3 113.600 113.600 112.417 1.183 17871
48 1 3 . 1 1 3 3 THR HA H 3 4.610 4.610 4.625 -0.015 17871
49 1 3 . 1 1 3 3 THR CA C 3 60.150 60.150 61.300 -1.150 17871
50 1 3 . 1 1 3 3 THR CB C 3 78.930 78.930 70.495 8.435 17871
51 1 3 . 1 1 3 3 THR H H 3 8.540 8.540 8.127 0.413 17871
52 1 3 . 1 1 4 4 THR N N 4 114.500 114.500 114.872 -0.372 17871
53 1 3 . 1 1 4 4 THR HA H 4 4.560 4.560 4.458 0.102 17871
54 1 3 . 1 1 4 4 THR CA C 4 61.040 61.040 61.285 -0.245 17871
55 1 3 . 1 1 4 4 THR CB C 4 70.610 70.610 69.741 0.869 17871
56 1 3 . 1 1 4 4 THR H H 4 8.270 8.270 8.337 -0.067 17871
57 1 3 . 1 1 5 5 THR N N 5 114.400 114.400 115.730 -1.330 17871
58 1 3 . 1 1 5 5 THR HA H 5 4.650 4.650 4.665 -0.015 17871
59 1 3 . 1 1 5 5 THR CA C 5 58.030 58.030 60.437 -2.407 17871
60 1 3 . 1 1 5 5 THR CB C 5 77.360 77.360 67.790 9.570 17871
61 1 3 . 1 1 5 5 THR H H 5 8.470 8.470 8.247 0.223 17871
62 1 3 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.485 -0.025 17871
63 1 3 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.406 0.184 17871
64 1 3 . 1 1 6 6 PRO CB C 6 32.270 32.270 29.488 2.782 17871
65 1 3 . 1 1 7 7 LEU N N 7 121.400 121.400 121.150 0.250 17871
66 1 3 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.002 0.118 17871
67 1 3 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.052 0.398 17871
68 1 3 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.670 1.020 17871
69 1 3 . 1 1 7 7 LEU H H 7 8.200 8.200 7.955 0.245 17871
70 1 4 . 1 1 3 3 THR N N 3 113.600 113.600 113.855 -0.255 17871
71 1 4 . 1 1 3 3 THR HA H 3 4.610 4.610 4.660 -0.050 17871
72 1 4 . 1 1 3 3 THR CA C 3 60.150 60.150 61.534 -1.384 17871
73 1 4 . 1 1 3 3 THR CB C 3 78.930 78.930 70.518 8.412 17871
74 1 4 . 1 1 3 3 THR H H 3 8.540 8.540 8.112 0.428 17871
75 1 4 . 1 1 4 4 THR N N 4 114.500 114.500 116.513 -2.013 17871
76 1 4 . 1 1 4 4 THR HA H 4 4.560 4.560 4.566 -0.006 17871
77 1 4 . 1 1 4 4 THR CA C 4 61.040 61.040 61.591 -0.551 17871
78 1 4 . 1 1 4 4 THR CB C 4 70.610 70.610 69.502 1.107 17871
79 1 4 . 1 1 4 4 THR H H 4 8.270 8.270 8.221 0.049 17871
80 1 4 . 1 1 5 5 THR N N 5 114.400 114.400 114.578 -0.178 17871
81 1 4 . 1 1 5 5 THR HA H 5 4.650 4.650 4.597 0.053 17871
82 1 4 . 1 1 5 5 THR CA C 5 58.030 58.030 60.654 -2.624 17871
83 1 4 . 1 1 5 5 THR CB C 5 77.360 77.360 68.558 8.802 17871
84 1 4 . 1 1 5 5 THR H H 5 8.470 8.470 8.142 0.328 17871
85 1 4 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.540 -0.080 17871
86 1 4 . 1 1 6 6 PRO CA C 6 62.590 62.590 63.319 -0.729 17871
87 1 4 . 1 1 6 6 PRO CB C 6 32.270 32.270 29.866 2.404 17871
88 1 4 . 1 1 7 7 LEU N N 7 121.400 121.400 123.303 -1.903 17871
89 1 4 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.504 -0.384 17871
90 1 4 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.450 0.000 17871
91 1 4 . 1 1 7 7 LEU CB C 7 42.690 42.690 44.077 -1.387 17871
92 1 4 . 1 1 7 7 LEU H H 7 8.200 8.200 7.751 0.449 17871
93 1 5 . 1 1 3 3 THR N N 3 113.600 113.600 113.755 -0.155 17871
94 1 5 . 1 1 3 3 THR HA H 3 4.610 4.610 4.800 -0.190 17871
95 1 5 . 1 1 3 3 THR CA C 3 60.150 60.150 61.620 -1.470 17871
96 1 5 . 1 1 3 3 THR CB C 3 78.930 78.930 70.078 8.852 17871
97 1 5 . 1 1 3 3 THR H H 3 8.540 8.540 8.586 -0.046 17871
98 1 5 . 1 1 4 4 THR N N 4 114.500 114.500 113.644 0.856 17871
99 1 5 . 1 1 4 4 THR HA H 4 4.560 4.560 4.509 0.051 17871
100 1 5 . 1 1 4 4 THR CA C 4 61.040 61.040 61.083 -0.043 17871
101 1 5 . 1 1 4 4 THR CB C 4 70.610 70.610 69.372 1.238 17871
102 1 5 . 1 1 4 4 THR H H 4 8.270 8.270 8.728 -0.458 17871
103 1 5 . 1 1 5 5 THR N N 5 114.400 114.400 115.357 -0.957 17871
104 1 5 . 1 1 5 5 THR HA H 5 4.650 4.650 4.637 0.013 17871
105 1 5 . 1 1 5 5 THR CA C 5 58.030 58.030 59.872 -1.842 17871
106 1 5 . 1 1 5 5 THR CB C 5 77.360 77.360 68.303 9.057 17871
107 1 5 . 1 1 5 5 THR H H 5 8.470 8.470 8.006 0.464 17871
108 1 5 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.505 -0.045 17871
109 1 5 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.805 -0.215 17871
110 1 5 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.184 0.085 17871
111 1 5 . 1 1 7 7 LEU N N 7 121.400 121.400 124.586 -3.186 17871
112 1 5 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.243 -0.123 17871
113 1 5 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.170 0.280 17871
114 1 5 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.232 0.458 17871
115 1 5 . 1 1 7 7 LEU H H 7 8.200 8.200 8.181 0.019 17871
116 1 6 . 1 1 3 3 THR N N 3 113.600 113.600 112.895 0.705 17871
117 1 6 . 1 1 3 3 THR HA H 3 4.610 4.610 4.593 0.017 17871
118 1 6 . 1 1 3 3 THR CA C 3 60.150 60.150 61.649 -1.499 17871
119 1 6 . 1 1 3 3 THR CB C 3 78.930 78.930 70.955 7.975 17871
120 1 6 . 1 1 3 3 THR H H 3 8.540 8.540 7.713 0.827 17871
121 1 6 . 1 1 4 4 THR N N 4 114.500 114.500 115.601 -1.101 17871
122 1 6 . 1 1 4 4 THR HA H 4 4.560 4.560 4.504 0.056 17871
123 1 6 . 1 1 4 4 THR CA C 4 61.040 61.040 61.294 -0.254 17871
124 1 6 . 1 1 4 4 THR CB C 4 70.610 70.610 69.782 0.828 17871
125 1 6 . 1 1 4 4 THR H H 4 8.270 8.270 8.252 0.018 17871
126 1 6 . 1 1 5 5 THR N N 5 114.400 114.400 115.830 -1.430 17871
127 1 6 . 1 1 5 5 THR HA H 5 4.650 4.650 4.600 0.050 17871
128 1 6 . 1 1 5 5 THR CA C 5 58.030 58.030 60.399 -2.369 17871
129 1 6 . 1 1 5 5 THR CB C 5 77.360 77.360 68.021 9.339 17871
130 1 6 . 1 1 5 5 THR H H 5 8.470 8.470 8.233 0.237 17871
131 1 6 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.495 -0.035 17871
132 1 6 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.822 -0.232 17871
133 1 6 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.835 0.435 17871
134 1 6 . 1 1 7 7 LEU N N 7 121.400 121.400 125.397 -3.997 17871
135 1 6 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.229 -0.109 17871
136 1 6 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.414 0.036 17871
137 1 6 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.221 0.469 17871
138 1 6 . 1 1 7 7 LEU H H 7 8.200 8.200 8.270 -0.070 17871
139 1 7 . 1 1 3 3 THR N N 3 113.600 113.600 114.070 -0.470 17871
140 1 7 . 1 1 3 3 THR HA H 3 4.610 4.610 4.549 0.061 17871
141 1 7 . 1 1 3 3 THR CA C 3 60.150 60.150 62.104 -1.954 17871
142 1 7 . 1 1 3 3 THR CB C 3 78.930 78.930 69.851 9.079 17871
143 1 7 . 1 1 3 3 THR H H 3 8.540 8.540 7.869 0.671 17871
144 1 7 . 1 1 4 4 THR N N 4 114.500 114.500 120.505 -6.005 17871
145 1 7 . 1 1 4 4 THR HA H 4 4.560 4.560 4.554 0.006 17871
146 1 7 . 1 1 4 4 THR CA C 4 61.040 61.040 62.081 -1.040 17871
147 1 7 . 1 1 4 4 THR CB C 4 70.610 70.610 69.767 0.843 17871
148 1 7 . 1 1 4 4 THR H H 4 8.270 8.270 8.155 0.115 17871
149 1 7 . 1 1 5 5 THR N N 5 114.400 114.400 115.549 -1.149 17871
150 1 7 . 1 1 5 5 THR HA H 5 4.650 4.650 4.570 0.080 17871
151 1 7 . 1 1 5 5 THR CA C 5 58.030 58.030 59.530 -1.500 17871
152 1 7 . 1 1 5 5 THR CB C 5 77.360 77.360 68.896 8.464 17871
153 1 7 . 1 1 5 5 THR H H 5 8.470 8.470 8.169 0.301 17871
154 1 7 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.457 0.003 17871
155 1 7 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.314 0.276 17871
156 1 7 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.386 -0.116 17871
157 1 7 . 1 1 7 7 LEU N N 7 121.400 121.400 123.249 -1.849 17871
158 1 7 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.179 -0.059 17871
159 1 7 . 1 1 7 7 LEU CA C 7 55.450 55.450 56.267 -0.818 17871
160 1 7 . 1 1 7 7 LEU CB C 7 42.690 42.690 40.786 1.904 17871
161 1 7 . 1 1 7 7 LEU H H 7 8.200 8.200 8.498 -0.298 17871
162 1 8 . 1 1 3 3 THR N N 3 113.600 113.600 112.759 0.841 17871
163 1 8 . 1 1 3 3 THR HA H 3 4.610 4.610 5.100 -0.490 17871
164 1 8 . 1 1 3 3 THR CA C 3 60.150 60.150 61.515 -1.365 17871
165 1 8 . 1 1 3 3 THR CB C 3 78.930 78.930 70.160 8.770 17871
166 1 8 . 1 1 3 3 THR H H 3 8.540 8.540 8.634 -0.094 17871
167 1 8 . 1 1 4 4 THR N N 4 114.500 114.500 115.170 -0.670 17871
168 1 8 . 1 1 4 4 THR HA H 4 4.560 4.560 4.566 -0.006 17871
169 1 8 . 1 1 4 4 THR CA C 4 61.040 61.040 61.598 -0.558 17871
170 1 8 . 1 1 4 4 THR CB C 4 70.610 70.610 70.680 -0.070 17871
171 1 8 . 1 1 4 4 THR H H 4 8.270 8.270 8.119 0.151 17871
172 1 8 . 1 1 5 5 THR N N 5 114.400 114.400 116.360 -1.960 17871
173 1 8 . 1 1 5 5 THR HA H 5 4.650 4.650 4.614 0.036 17871
174 1 8 . 1 1 5 5 THR CA C 5 58.030 58.030 59.793 -1.763 17871
175 1 8 . 1 1 5 5 THR CB C 5 77.360 77.360 68.744 8.616 17871
176 1 8 . 1 1 5 5 THR H H 5 8.470 8.470 8.068 0.402 17871
177 1 8 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.315 0.145 17871
178 1 8 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.768 -0.178 17871
179 1 8 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.997 0.273 17871
180 1 8 . 1 1 7 7 LEU N N 7 121.400 121.400 125.361 -3.961 17871
181 1 8 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.235 -0.115 17871
182 1 8 . 1 1 7 7 LEU CA C 7 55.450 55.450 54.931 0.519 17871
183 1 8 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.366 1.324 17871
184 1 8 . 1 1 7 7 LEU H H 7 8.200 8.200 8.171 0.029 17871
185 1 9 . 1 1 3 3 THR N N 3 113.600 113.600 113.690 -0.090 17871
186 1 9 . 1 1 3 3 THR HA H 3 4.610 4.610 5.030 -0.420 17871
187 1 9 . 1 1 3 3 THR CA C 3 60.150 60.150 61.272 -1.122 17871
188 1 9 . 1 1 3 3 THR CB C 3 78.930 78.930 71.694 7.236 17871
189 1 9 . 1 1 3 3 THR H H 3 8.540 8.540 8.647 -0.107 17871
190 1 9 . 1 1 4 4 THR N N 4 114.500 114.500 114.344 0.156 17871
191 1 9 . 1 1 4 4 THR HA H 4 4.560 4.560 4.490 0.070 17871
192 1 9 . 1 1 4 4 THR CA C 4 61.040 61.040 61.351 -0.311 17871
193 1 9 . 1 1 4 4 THR CB C 4 70.610 70.610 70.191 0.419 17871
194 1 9 . 1 1 4 4 THR H H 4 8.270 8.270 8.320 -0.050 17871
195 1 9 . 1 1 5 5 THR N N 5 114.400 114.400 116.153 -1.753 17871
196 1 9 . 1 1 5 5 THR HA H 5 4.650 4.650 4.652 -0.002 17871
197 1 9 . 1 1 5 5 THR CA C 5 58.030 58.030 60.110 -2.080 17871
198 1 9 . 1 1 5 5 THR CB C 5 77.360 77.360 68.662 8.698 17871
199 1 9 . 1 1 5 5 THR H H 5 8.470 8.470 8.052 0.418 17871
200 1 9 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.519 -0.059 17871
201 1 9 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.747 -0.157 17871
202 1 9 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.721 0.549 17871
203 1 9 . 1 1 7 7 LEU N N 7 121.400 121.400 125.167 -3.767 17871
204 1 9 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.252 -0.132 17871
205 1 9 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.361 0.089 17871
206 1 9 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.243 0.446 17871
207 1 9 . 1 1 7 7 LEU H H 7 8.200 8.200 8.362 -0.162 17871
208 1 10 . 1 1 3 3 THR N N 3 113.600 113.600 113.439 0.161 17871
209 1 10 . 1 1 3 3 THR HA H 3 4.610 4.610 4.604 0.006 17871
210 1 10 . 1 1 3 3 THR CA C 3 60.150 60.150 61.839 -1.689 17871
211 1 10 . 1 1 3 3 THR CB C 3 78.930 78.930 69.690 9.240 17871
212 1 10 . 1 1 3 3 THR H H 3 8.540 8.540 8.066 0.474 17871
213 1 10 . 1 1 4 4 THR N N 4 114.500 114.500 115.990 -1.490 17871
214 1 10 . 1 1 4 4 THR HA H 4 4.560 4.560 4.475 0.085 17871
215 1 10 . 1 1 4 4 THR CA C 4 61.040 61.040 61.614 -0.574 17871
216 1 10 . 1 1 4 4 THR CB C 4 70.610 70.610 69.204 1.406 17871
217 1 10 . 1 1 4 4 THR H H 4 8.270 8.270 8.115 0.155 17871
218 1 10 . 1 1 5 5 THR N N 5 114.400 114.400 115.056 -0.656 17871
219 1 10 . 1 1 5 5 THR HA H 5 4.650 4.650 4.531 0.119 17871
220 1 10 . 1 1 5 5 THR CA C 5 58.030 58.030 60.370 -2.340 17871
221 1 10 . 1 1 5 5 THR CB C 5 77.360 77.360 67.853 9.507 17871
222 1 10 . 1 1 5 5 THR H H 5 8.470 8.470 8.169 0.301 17871
223 1 10 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.458 0.002 17871
224 1 10 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.481 0.109 17871
225 1 10 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.208 1.062 17871
226 1 10 . 1 1 7 7 LEU N N 7 121.400 121.400 125.806 -4.406 17871
227 1 10 . 1 1 7 7 LEU HA H 7 4.120 4.120 3.929 0.191 17871
228 1 10 . 1 1 7 7 LEU CA C 7 55.450 55.450 56.148 -0.698 17871
229 1 10 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.305 1.385 17871
230 1 10 . 1 1 7 7 LEU H H 7 8.200 8.200 8.473 -0.273 17871
231 1 11 . 1 1 3 3 THR N N 3 113.600 113.600 114.737 -1.137 17871
232 1 11 . 1 1 3 3 THR HA H 3 4.610 4.610 4.894 -0.284 17871
233 1 11 . 1 1 3 3 THR CA C 3 60.150 60.150 61.731 -1.581 17871
234 1 11 . 1 1 3 3 THR CB C 3 78.930 78.930 69.793 9.137 17871
235 1 11 . 1 1 3 3 THR H H 3 8.540 8.540 8.300 0.240 17871
236 1 11 . 1 1 4 4 THR N N 4 114.500 114.500 115.502 -1.002 17871
237 1 11 . 1 1 4 4 THR HA H 4 4.560 4.560 4.645 -0.085 17871
238 1 11 . 1 1 4 4 THR CA C 4 61.040 61.040 62.125 -1.085 17871
239 1 11 . 1 1 4 4 THR CB C 4 70.610 70.610 69.048 1.562 17871
240 1 11 . 1 1 4 4 THR H H 4 8.270 8.270 8.712 -0.442 17871
241 1 11 . 1 1 5 5 THR N N 5 114.400 114.400 114.897 -0.497 17871
242 1 11 . 1 1 5 5 THR HA H 5 4.650 4.650 4.624 0.026 17871
243 1 11 . 1 1 5 5 THR CA C 5 58.030 58.030 60.290 -2.260 17871
244 1 11 . 1 1 5 5 THR CB C 5 77.360 77.360 68.573 8.787 17871
245 1 11 . 1 1 5 5 THR H H 5 8.470 8.470 7.891 0.579 17871
246 1 11 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.674 -0.214 17871
247 1 11 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.833 -0.243 17871
248 1 11 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.380 -0.111 17871
249 1 11 . 1 1 7 7 LEU N N 7 121.400 121.400 120.623 0.777 17871
250 1 11 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.473 -0.352 17871
251 1 11 . 1 1 7 7 LEU CA C 7 55.450 55.450 54.655 0.795 17871
252 1 11 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.031 0.659 17871
253 1 11 . 1 1 7 7 LEU H H 7 8.200 8.200 8.533 -0.333 17871
254 1 12 . 1 1 3 3 THR N N 3 113.600 113.600 113.536 0.064 17871
255 1 12 . 1 1 3 3 THR HA H 3 4.610 4.610 4.912 -0.302 17871
256 1 12 . 1 1 3 3 THR CA C 3 60.150 60.150 61.554 -1.404 17871
257 1 12 . 1 1 3 3 THR CB C 3 78.930 78.930 70.941 7.989 17871
258 1 12 . 1 1 3 3 THR H H 3 8.540 8.540 8.484 0.056 17871
259 1 12 . 1 1 4 4 THR N N 4 114.500 114.500 115.896 -1.396 17871
260 1 12 . 1 1 4 4 THR HA H 4 4.560 4.560 4.530 0.030 17871
261 1 12 . 1 1 4 4 THR CA C 4 61.040 61.040 61.360 -0.320 17871
262 1 12 . 1 1 4 4 THR CB C 4 70.610 70.610 69.700 0.910 17871
263 1 12 . 1 1 4 4 THR H H 4 8.270 8.270 8.348 -0.078 17871
264 1 12 . 1 1 5 5 THR N N 5 114.400 114.400 115.155 -0.755 17871
265 1 12 . 1 1 5 5 THR HA H 5 4.650 4.650 4.573 0.077 17871
266 1 12 . 1 1 5 5 THR CA C 5 58.030 58.030 59.956 -1.926 17871
267 1 12 . 1 1 5 5 THR CB C 5 77.360 77.360 68.886 8.474 17871
268 1 12 . 1 1 5 5 THR H H 5 8.470 8.470 8.016 0.454 17871
269 1 12 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.406 0.054 17871
270 1 12 . 1 1 6 6 PRO CA C 6 62.590 62.590 63.171 -0.581 17871
271 1 12 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.682 0.588 17871
272 1 12 . 1 1 7 7 LEU N N 7 121.400 121.400 124.357 -2.957 17871
273 1 12 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.185 -0.065 17871
274 1 12 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.445 0.005 17871
275 1 12 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.470 1.220 17871
276 1 12 . 1 1 7 7 LEU H H 7 8.200 8.200 8.048 0.152 17871
277 1 13 . 1 1 3 3 THR N N 3 113.600 113.600 113.292 0.308 17871
278 1 13 . 1 1 3 3 THR HA H 3 4.610 4.610 4.864 -0.254 17871
279 1 13 . 1 1 3 3 THR CA C 3 60.150 60.150 62.082 -1.932 17871
280 1 13 . 1 1 3 3 THR CB C 3 78.930 78.930 70.078 8.852 17871
281 1 13 . 1 1 3 3 THR H H 3 8.540 8.540 8.797 -0.257 17871
282 1 13 . 1 1 4 4 THR N N 4 114.500 114.500 113.704 0.796 17871
283 1 13 . 1 1 4 4 THR HA H 4 4.560 4.560 4.482 0.078 17871
284 1 13 . 1 1 4 4 THR CA C 4 61.040 61.040 61.343 -0.303 17871
285 1 13 . 1 1 4 4 THR CB C 4 70.610 70.610 70.105 0.505 17871
286 1 13 . 1 1 4 4 THR H H 4 8.270 8.270 8.143 0.127 17871
287 1 13 . 1 1 5 5 THR N N 5 114.400 114.400 116.587 -2.187 17871
288 1 13 . 1 1 5 5 THR HA H 5 4.650 4.650 4.705 -0.055 17871
289 1 13 . 1 1 5 5 THR CA C 5 58.030 58.030 60.243 -2.213 17871
290 1 13 . 1 1 5 5 THR CB C 5 77.360 77.360 68.179 9.181 17871
291 1 13 . 1 1 5 5 THR H H 5 8.470 8.470 8.188 0.282 17871
292 1 13 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.482 -0.022 17871
293 1 13 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.853 -0.263 17871
294 1 13 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.709 0.561 17871
295 1 13 . 1 1 7 7 LEU N N 7 121.400 121.400 122.348 -0.948 17871
296 1 13 . 1 1 7 7 LEU HA H 7 4.120 4.120 3.908 0.212 17871
297 1 13 . 1 1 7 7 LEU CA C 7 55.450 55.450 56.569 -1.119 17871
298 1 13 . 1 1 7 7 LEU CB C 7 42.690 42.690 40.705 1.985 17871
299 1 13 . 1 1 7 7 LEU H H 7 8.200 8.200 8.470 -0.270 17871
300 1 14 . 1 1 3 3 THR N N 3 113.600 113.600 113.770 -0.170 17871
301 1 14 . 1 1 3 3 THR HA H 3 4.610 4.610 4.806 -0.196 17871
302 1 14 . 1 1 3 3 THR CA C 3 60.150 60.150 61.697 -1.548 17871
303 1 14 . 1 1 3 3 THR CB C 3 78.930 78.930 69.575 9.355 17871
304 1 14 . 1 1 3 3 THR H H 3 8.540 8.540 8.540 0.000 17871
305 1 14 . 1 1 4 4 THR N N 4 114.500 114.500 115.306 -0.806 17871
306 1 14 . 1 1 4 4 THR HA H 4 4.560 4.560 4.444 0.116 17871
307 1 14 . 1 1 4 4 THR CA C 4 61.040 61.040 61.146 -0.106 17871
308 1 14 . 1 1 4 4 THR CB C 4 70.610 70.610 69.488 1.122 17871
309 1 14 . 1 1 4 4 THR H H 4 8.270 8.270 8.075 0.195 17871
310 1 14 . 1 1 5 5 THR N N 5 114.400 114.400 115.604 -1.204 17871
311 1 14 . 1 1 5 5 THR HA H 5 4.650 4.650 4.563 0.087 17871
312 1 14 . 1 1 5 5 THR CA C 5 58.030 58.030 60.095 -2.065 17871
313 1 14 . 1 1 5 5 THR CB C 5 77.360 77.360 68.205 9.155 17871
314 1 14 . 1 1 5 5 THR H H 5 8.470 8.470 8.219 0.251 17871
315 1 14 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.367 0.093 17871
316 1 14 . 1 1 6 6 PRO CA C 6 62.590 62.590 63.125 -0.535 17871
317 1 14 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.984 0.286 17871
318 1 14 . 1 1 7 7 LEU N N 7 121.400 121.400 125.559 -4.159 17871
319 1 14 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.156 -0.036 17871
320 1 14 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.944 -0.494 17871
321 1 14 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.744 0.946 17871
322 1 14 . 1 1 7 7 LEU H H 7 8.200 8.200 8.459 -0.259 17871
323 1 15 . 1 1 3 3 THR N N 3 113.600 113.600 113.501 0.099 17871
324 1 15 . 1 1 3 3 THR HA H 3 4.610 4.610 4.959 -0.349 17871
325 1 15 . 1 1 3 3 THR CA C 3 60.150 60.150 62.083 -1.933 17871
326 1 15 . 1 1 3 3 THR CB C 3 78.930 78.930 69.979 8.951 17871
327 1 15 . 1 1 3 3 THR H H 3 8.540 8.540 8.608 -0.068 17871
328 1 15 . 1 1 4 4 THR N N 4 114.500 114.500 114.193 0.307 17871
329 1 15 . 1 1 4 4 THR HA H 4 4.560 4.560 4.836 -0.276 17871
330 1 15 . 1 1 4 4 THR CA C 4 61.040 61.040 61.615 -0.575 17871
331 1 15 . 1 1 4 4 THR CB C 4 70.610 70.610 70.718 -0.107 17871
332 1 15 . 1 1 4 4 THR H H 4 8.270 8.270 8.677 -0.407 17871
333 1 15 . 1 1 5 5 THR N N 5 114.400 114.400 112.752 1.648 17871
334 1 15 . 1 1 5 5 THR HA H 5 4.650 4.650 4.646 0.004 17871
335 1 15 . 1 1 5 5 THR CA C 5 58.030 58.030 60.044 -2.014 17871
336 1 15 . 1 1 5 5 THR CB C 5 77.360 77.360 69.503 7.857 17871
337 1 15 . 1 1 5 5 THR H H 5 8.470 8.470 7.952 0.518 17871
338 1 15 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.535 -0.075 17871
339 1 15 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.469 0.121 17871
340 1 15 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.367 0.903 17871
341 1 15 . 1 1 7 7 LEU N N 7 121.400 121.400 125.457 -4.057 17871
342 1 15 . 1 1 7 7 LEU HA H 7 4.120 4.120 3.906 0.214 17871
343 1 15 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.676 -0.226 17871
344 1 15 . 1 1 7 7 LEU CB C 7 42.690 42.690 40.808 1.882 17871
345 1 15 . 1 1 7 7 LEU H H 7 8.200 8.200 8.353 -0.153 17871
346 1 16 . 1 1 3 3 THR N N 3 113.600 113.600 112.312 1.288 17871
347 1 16 . 1 1 3 3 THR HA H 3 4.610 4.610 5.068 -0.458 17871
348 1 16 . 1 1 3 3 THR CA C 3 60.150 60.150 61.199 -1.049 17871
349 1 16 . 1 1 3 3 THR CB C 3 78.930 78.930 70.704 8.226 17871
350 1 16 . 1 1 3 3 THR H H 3 8.540 8.540 8.539 0.001 17871
351 1 16 . 1 1 4 4 THR N N 4 114.500 114.500 115.306 -0.806 17871
352 1 16 . 1 1 4 4 THR HA H 4 4.560 4.560 4.540 0.020 17871
353 1 16 . 1 1 4 4 THR CA C 4 61.040 61.040 61.441 -0.402 17871
354 1 16 . 1 1 4 4 THR CB C 4 70.610 70.610 70.466 0.145 17871
355 1 16 . 1 1 4 4 THR H H 4 8.270 8.270 8.052 0.218 17871
356 1 16 . 1 1 5 5 THR N N 5 114.400 114.400 115.224 -0.824 17871
357 1 16 . 1 1 5 5 THR HA H 5 4.650 4.650 4.616 0.034 17871
358 1 16 . 1 1 5 5 THR CA C 5 58.030 58.030 60.117 -2.087 17871
359 1 16 . 1 1 5 5 THR CB C 5 77.360 77.360 68.220 9.140 17871
360 1 16 . 1 1 5 5 THR H H 5 8.470 8.470 8.155 0.315 17871
361 1 16 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.556 -0.096 17871
362 1 16 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.873 -0.283 17871
363 1 16 . 1 1 6 6 PRO CB C 6 32.270 32.270 30.868 1.402 17871
364 1 16 . 1 1 7 7 LEU N N 7 121.400 121.400 124.439 -3.039 17871
365 1 16 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.361 -0.241 17871
366 1 16 . 1 1 7 7 LEU CA C 7 55.450 55.450 54.320 1.130 17871
367 1 16 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.804 0.886 17871
368 1 16 . 1 1 7 7 LEU H H 7 8.200 8.200 8.268 -0.068 17871
369 1 17 . 1 1 3 3 THR N N 3 113.600 113.600 114.146 -0.546 17871
370 1 17 . 1 1 3 3 THR HA H 3 4.610 4.610 4.612 -0.002 17871
371 1 17 . 1 1 3 3 THR CA C 3 60.150 60.150 62.440 -2.290 17871
372 1 17 . 1 1 3 3 THR CB C 3 78.930 78.930 70.581 8.349 17871
373 1 17 . 1 1 3 3 THR H H 3 8.540 8.540 8.130 0.410 17871
374 1 17 . 1 1 4 4 THR N N 4 114.500 114.500 117.256 -2.756 17871
375 1 17 . 1 1 4 4 THR HA H 4 4.560 4.560 4.510 0.050 17871
376 1 17 . 1 1 4 4 THR CA C 4 61.040 61.040 60.735 0.305 17871
377 1 17 . 1 1 4 4 THR CB C 4 70.610 70.610 69.617 0.993 17871
378 1 17 . 1 1 4 4 THR H H 4 8.270 8.270 8.252 0.018 17871
379 1 17 . 1 1 5 5 THR N N 5 114.400 114.400 115.311 -0.911 17871
380 1 17 . 1 1 5 5 THR HA H 5 4.650 4.650 4.606 0.044 17871
381 1 17 . 1 1 5 5 THR CA C 5 58.030 58.030 59.696 -1.666 17871
382 1 17 . 1 1 5 5 THR CB C 5 77.360 77.360 68.561 8.799 17871
383 1 17 . 1 1 5 5 THR H H 5 8.470 8.470 8.006 0.464 17871
384 1 17 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.463 -0.003 17871
385 1 17 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.528 0.062 17871
386 1 17 . 1 1 6 6 PRO CB C 6 32.270 32.270 30.694 1.576 17871
387 1 17 . 1 1 7 7 LEU N N 7 121.400 121.400 124.088 -2.688 17871
388 1 17 . 1 1 7 7 LEU HA H 7 4.120 4.120 3.983 0.137 17871
389 1 17 . 1 1 7 7 LEU CA C 7 55.450 55.450 56.076 -0.626 17871
390 1 17 . 1 1 7 7 LEU CB C 7 42.690 42.690 40.964 1.726 17871
391 1 17 . 1 1 7 7 LEU H H 7 8.200 8.200 8.270 -0.070 17871
392 1 18 . 1 1 3 3 THR N N 3 113.600 113.600 114.143 -0.543 17871
393 1 18 . 1 1 3 3 THR HA H 3 4.610 4.610 4.958 -0.348 17871
394 1 18 . 1 1 3 3 THR CA C 3 60.150 60.150 61.624 -1.474 17871
395 1 18 . 1 1 3 3 THR CB C 3 78.930 78.930 69.351 9.579 17871
396 1 18 . 1 1 3 3 THR H H 3 8.540 8.540 8.434 0.106 17871
397 1 18 . 1 1 4 4 THR N N 4 114.500 114.500 115.259 -0.759 17871
398 1 18 . 1 1 4 4 THR HA H 4 4.560 4.560 4.465 0.095 17871
399 1 18 . 1 1 4 4 THR CA C 4 61.040 61.040 61.294 -0.254 17871
400 1 18 . 1 1 4 4 THR CB C 4 70.610 70.610 69.378 1.232 17871
401 1 18 . 1 1 4 4 THR H H 4 8.270 8.270 7.985 0.285 17871
402 1 18 . 1 1 5 5 THR N N 5 114.400 114.400 114.137 0.263 17871
403 1 18 . 1 1 5 5 THR HA H 5 4.650 4.650 4.512 0.138 17871
404 1 18 . 1 1 5 5 THR CA C 5 58.030 58.030 60.324 -2.294 17871
405 1 18 . 1 1 5 5 THR CB C 5 77.360 77.360 67.946 9.414 17871
406 1 18 . 1 1 5 5 THR H H 5 8.470 8.470 8.144 0.326 17871
407 1 18 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.592 -0.132 17871
408 1 18 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.829 -0.239 17871
409 1 18 . 1 1 6 6 PRO CB C 6 32.270 32.270 30.388 1.882 17871
410 1 18 . 1 1 7 7 LEU N N 7 121.400 121.400 121.840 -0.440 17871
411 1 18 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.433 -0.313 17871
412 1 18 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.279 0.171 17871
413 1 18 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.390 0.300 17871
414 1 18 . 1 1 7 7 LEU H H 7 8.200 8.200 8.039 0.161 17871
415 1 19 . 1 1 3 3 THR N N 3 113.600 113.600 112.247 1.353 17871
416 1 19 . 1 1 3 3 THR HA H 3 4.610 4.610 4.780 -0.170 17871
417 1 19 . 1 1 3 3 THR CA C 3 60.150 60.150 62.075 -1.925 17871
418 1 19 . 1 1 3 3 THR CB C 3 78.930 78.930 69.502 9.428 17871
419 1 19 . 1 1 3 3 THR H H 3 8.540 8.540 8.576 -0.036 17871
420 1 19 . 1 1 4 4 THR N N 4 114.500 114.500 115.991 -1.491 17871
421 1 19 . 1 1 4 4 THR HA H 4 4.560 4.560 4.606 -0.046 17871
422 1 19 . 1 1 4 4 THR CA C 4 61.040 61.040 61.734 -0.694 17871
423 1 19 . 1 1 4 4 THR CB C 4 70.610 70.610 71.642 -1.032 17871
424 1 19 . 1 1 4 4 THR H H 4 8.270 8.270 8.608 -0.338 17871
425 1 19 . 1 1 5 5 THR N N 5 114.400 114.400 116.203 -1.803 17871
426 1 19 . 1 1 5 5 THR HA H 5 4.650 4.650 4.689 -0.039 17871
427 1 19 . 1 1 5 5 THR CA C 5 58.030 58.030 59.884 -1.854 17871
428 1 19 . 1 1 5 5 THR CB C 5 77.360 77.360 68.184 9.176 17871
429 1 19 . 1 1 5 5 THR H H 5 8.470 8.470 8.073 0.397 17871
430 1 19 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.455 0.005 17871
431 1 19 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.404 0.186 17871
432 1 19 . 1 1 6 6 PRO CB C 6 32.270 32.270 30.967 1.303 17871
433 1 19 . 1 1 7 7 LEU N N 7 121.400 121.400 124.355 -2.955 17871
434 1 19 . 1 1 7 7 LEU HA H 7 4.120 4.120 3.931 0.189 17871
435 1 19 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.596 -0.145 17871
436 1 19 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.437 1.253 17871
437 1 19 . 1 1 7 7 LEU H H 7 8.200 8.200 8.096 0.104 17871
438 1 20 . 1 1 3 3 THR N N 3 113.600 113.600 112.608 0.992 17871
439 1 20 . 1 1 3 3 THR HA H 3 4.610 4.610 4.680 -0.070 17871
440 1 20 . 1 1 3 3 THR CA C 3 60.150 60.150 61.231 -1.081 17871
441 1 20 . 1 1 3 3 THR CB C 3 78.930 78.930 70.591 8.339 17871
442 1 20 . 1 1 3 3 THR H H 3 8.540 8.540 8.114 0.426 17871
443 1 20 . 1 1 4 4 THR N N 4 114.500 114.500 116.144 -1.644 17871
444 1 20 . 1 1 4 4 THR HA H 4 4.560 4.560 4.499 0.061 17871
445 1 20 . 1 1 4 4 THR CA C 4 61.040 61.040 61.256 -0.216 17871
446 1 20 . 1 1 4 4 THR CB C 4 70.610 70.610 69.509 1.101 17871
447 1 20 . 1 1 4 4 THR H H 4 8.270 8.270 8.149 0.121 17871
448 1 20 . 1 1 5 5 THR N N 5 114.400 114.400 115.201 -0.801 17871
449 1 20 . 1 1 5 5 THR HA H 5 4.650 4.650 4.563 0.087 17871
450 1 20 . 1 1 5 5 THR CA C 5 58.030 58.030 60.421 -2.391 17871
451 1 20 . 1 1 5 5 THR CB C 5 77.360 77.360 68.053 9.307 17871
452 1 20 . 1 1 5 5 THR H H 5 8.470 8.470 8.176 0.294 17871
453 1 20 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.495 -0.035 17871
454 1 20 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.700 -0.110 17871
455 1 20 . 1 1 6 6 PRO CB C 6 32.270 32.270 30.174 2.096 17871
456 1 20 . 1 1 7 7 LEU N N 7 121.400 121.400 121.020 0.380 17871
457 1 20 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.178 -0.058 17871
458 1 20 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.903 -0.452 17871
459 1 20 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.413 0.277 17871
460 1 20 . 1 1 7 7 LEU H H 7 8.200 8.200 7.677 0.523 17871
461 1 21 . 1 1 3 3 THR N N 3 113.600 113.600 113.484 0.116 17871
462 1 21 . 1 1 3 3 THR HA H 3 4.610 4.610 4.572 0.038 17871
463 1 21 . 1 1 3 3 THR CA C 3 60.150 60.150 61.696 -1.546 17871
464 1 21 . 1 1 3 3 THR CB C 3 78.930 78.930 69.803 9.127 17871
465 1 21 . 1 1 3 3 THR H H 3 8.540 8.540 8.173 0.367 17871
466 1 21 . 1 1 4 4 THR N N 4 114.500 114.500 114.744 -0.244 17871
467 1 21 . 1 1 4 4 THR HA H 4 4.560 4.560 4.482 0.078 17871
468 1 21 . 1 1 4 4 THR CA C 4 61.040 61.040 61.456 -0.416 17871
469 1 21 . 1 1 4 4 THR CB C 4 70.610 70.610 69.841 0.769 17871
470 1 21 . 1 1 4 4 THR H H 4 8.270 8.270 8.320 -0.050 17871
471 1 21 . 1 1 5 5 THR N N 5 114.400 114.400 115.907 -1.507 17871
472 1 21 . 1 1 5 5 THR HA H 5 4.650 4.650 4.602 0.048 17871
473 1 21 . 1 1 5 5 THR CA C 5 58.030 58.030 60.206 -2.176 17871
474 1 21 . 1 1 5 5 THR CB C 5 77.360 77.360 68.133 9.227 17871
475 1 21 . 1 1 5 5 THR H H 5 8.470 8.470 8.178 0.292 17871
476 1 21 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.479 -0.019 17871
477 1 21 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.694 -0.104 17871
478 1 21 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.891 0.379 17871
479 1 21 . 1 1 7 7 LEU N N 7 121.400 121.400 126.596 -5.196 17871
480 1 21 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.226 -0.106 17871
481 1 21 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.758 -0.308 17871
482 1 21 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.368 0.322 17871
483 1 21 . 1 1 7 7 LEU H H 7 8.200 8.200 8.363 -0.163 17871
484 1 22 . 1 1 3 3 THR N N 3 113.600 113.600 114.475 -0.875 17871
485 1 22 . 1 1 3 3 THR HA H 3 4.610 4.610 4.519 0.091 17871
486 1 22 . 1 1 3 3 THR CA C 3 60.150 60.150 62.352 -2.203 17871
487 1 22 . 1 1 3 3 THR CB C 3 78.930 78.930 69.755 9.175 17871
488 1 22 . 1 1 3 3 THR H H 3 8.540 8.540 7.904 0.636 17871
489 1 22 . 1 1 4 4 THR N N 4 114.500 114.500 120.866 -6.366 17871
490 1 22 . 1 1 4 4 THR HA H 4 4.560 4.560 4.516 0.044 17871
491 1 22 . 1 1 4 4 THR CA C 4 61.040 61.040 62.088 -1.048 17871
492 1 22 . 1 1 4 4 THR CB C 4 70.610 70.610 69.702 0.908 17871
493 1 22 . 1 1 4 4 THR H H 4 8.270 8.270 8.242 0.028 17871
494 1 22 . 1 1 5 5 THR N N 5 114.400 114.400 116.235 -1.835 17871
495 1 22 . 1 1 5 5 THR HA H 5 4.650 4.650 4.615 0.035 17871
496 1 22 . 1 1 5 5 THR CA C 5 58.030 58.030 59.230 -1.200 17871
497 1 22 . 1 1 5 5 THR CB C 5 77.360 77.360 69.054 8.306 17871
498 1 22 . 1 1 5 5 THR H H 5 8.470 8.470 8.243 0.227 17871
499 1 22 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.472 -0.012 17871
500 1 22 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.393 0.197 17871
501 1 22 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.327 -0.057 17871
502 1 22 . 1 1 7 7 LEU N N 7 121.400 121.400 123.378 -1.978 17871
503 1 22 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.154 -0.034 17871
504 1 22 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.529 -0.078 17871
505 1 22 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.029 1.661 17871
506 1 22 . 1 1 7 7 LEU H H 7 8.200 8.200 8.298 -0.098 17871
507 1 23 . 1 1 3 3 THR N N 3 113.600 113.600 113.680 -0.080 17871
508 1 23 . 1 1 3 3 THR HA H 3 4.610 4.610 4.685 -0.075 17871
509 1 23 . 1 1 3 3 THR CA C 3 60.150 60.150 61.922 -1.772 17871
510 1 23 . 1 1 3 3 THR CB C 3 78.930 78.930 69.622 9.308 17871
511 1 23 . 1 1 3 3 THR H H 3 8.540 8.540 8.156 0.384 17871
512 1 23 . 1 1 4 4 THR N N 4 114.500 114.500 114.249 0.251 17871
513 1 23 . 1 1 4 4 THR HA H 4 4.560 4.560 4.492 0.069 17871
514 1 23 . 1 1 4 4 THR CA C 4 61.040 61.040 61.245 -0.205 17871
515 1 23 . 1 1 4 4 THR CB C 4 70.610 70.610 70.357 0.253 17871
516 1 23 . 1 1 4 4 THR H H 4 8.270 8.270 7.948 0.322 17871
517 1 23 . 1 1 5 5 THR N N 5 114.400 114.400 114.711 -0.311 17871
518 1 23 . 1 1 5 5 THR HA H 5 4.650 4.650 4.555 0.095 17871
519 1 23 . 1 1 5 5 THR CA C 5 58.030 58.030 60.264 -2.234 17871
520 1 23 . 1 1 5 5 THR CB C 5 77.360 77.360 68.303 9.057 17871
521 1 23 . 1 1 5 5 THR H H 5 8.470 8.470 8.146 0.324 17871
522 1 23 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.518 -0.058 17871
523 1 23 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.493 0.097 17871
524 1 23 . 1 1 6 6 PRO CB C 6 32.270 32.270 29.540 2.730 17871
525 1 23 . 1 1 7 7 LEU N N 7 121.400 121.400 121.256 0.144 17871
526 1 23 . 1 1 7 7 LEU HA H 7 4.120 4.120 3.991 0.129 17871
527 1 23 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.244 0.206 17871
528 1 23 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.716 0.974 17871
529 1 23 . 1 1 7 7 LEU H H 7 8.200 8.200 7.998 0.202 17871
530 1 24 . 1 1 3 3 THR N N 3 113.600 113.600 113.129 0.471 17871
531 1 24 . 1 1 3 3 THR HA H 3 4.610 4.610 4.876 -0.266 17871
532 1 24 . 1 1 3 3 THR CA C 3 60.150 60.150 62.054 -1.904 17871
533 1 24 . 1 1 3 3 THR CB C 3 78.930 78.930 70.582 8.348 17871
534 1 24 . 1 1 3 3 THR H H 3 8.540 8.540 8.217 0.323 17871
535 1 24 . 1 1 4 4 THR N N 4 114.500 114.500 113.803 0.697 17871
536 1 24 . 1 1 4 4 THR HA H 4 4.560 4.560 4.490 0.070 17871
537 1 24 . 1 1 4 4 THR CA C 4 61.040 61.040 61.307 -0.267 17871
538 1 24 . 1 1 4 4 THR CB C 4 70.610 70.610 70.067 0.543 17871
539 1 24 . 1 1 4 4 THR H H 4 8.270 8.270 8.146 0.124 17871
540 1 24 . 1 1 5 5 THR N N 5 114.400 114.400 116.418 -2.018 17871
541 1 24 . 1 1 5 5 THR HA H 5 4.650 4.650 4.725 -0.075 17871
542 1 24 . 1 1 5 5 THR CA C 5 58.030 58.030 60.143 -2.113 17871
543 1 24 . 1 1 5 5 THR CB C 5 77.360 77.360 68.180 9.180 17871
544 1 24 . 1 1 5 5 THR H H 5 8.470 8.470 8.196 0.274 17871
545 1 24 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.508 -0.048 17871
546 1 24 . 1 1 6 6 PRO CA C 6 62.590 62.590 63.257 -0.666 17871
547 1 24 . 1 1 6 6 PRO CB C 6 32.270 32.270 30.991 1.279 17871
548 1 24 . 1 1 7 7 LEU N N 7 121.400 121.400 123.076 -1.676 17871
549 1 24 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.423 -0.303 17871
550 1 24 . 1 1 7 7 LEU CA C 7 55.450 55.450 54.256 1.194 17871
551 1 24 . 1 1 7 7 LEU CB C 7 42.690 42.690 43.161 -0.471 17871
552 1 24 . 1 1 7 7 LEU H H 7 8.200 8.200 8.191 0.009 17871
553 1 25 . 1 1 3 3 THR N N 3 113.600 113.600 114.300 -0.700 17871
554 1 25 . 1 1 3 3 THR HA H 3 4.610 4.610 4.512 0.098 17871
555 1 25 . 1 1 3 3 THR CA C 3 60.150 60.150 61.965 -1.815 17871
556 1 25 . 1 1 3 3 THR CB C 3 78.930 78.930 68.991 9.939 17871
557 1 25 . 1 1 3 3 THR H H 3 8.540 8.540 8.138 0.402 17871
558 1 25 . 1 1 4 4 THR N N 4 114.500 114.500 119.994 -5.494 17871
559 1 25 . 1 1 4 4 THR HA H 4 4.560 4.560 4.445 0.115 17871
560 1 25 . 1 1 4 4 THR CA C 4 61.040 61.040 61.086 -0.046 17871
561 1 25 . 1 1 4 4 THR CB C 4 70.610 70.610 69.949 0.661 17871
562 1 25 . 1 1 4 4 THR H H 4 8.270 8.270 8.464 -0.194 17871
563 1 25 . 1 1 5 5 THR N N 5 114.400 114.400 116.350 -1.950 17871
564 1 25 . 1 1 5 5 THR HA H 5 4.650 4.650 4.623 0.027 17871
565 1 25 . 1 1 5 5 THR CA C 5 58.030 58.030 59.859 -1.829 17871
566 1 25 . 1 1 5 5 THR CB C 5 77.360 77.360 68.611 8.749 17871
567 1 25 . 1 1 5 5 THR H H 5 8.470 8.470 8.134 0.336 17871
568 1 25 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.393 0.067 17871
569 1 25 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.999 -0.409 17871
570 1 25 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.307 -0.037 17871
571 1 25 . 1 1 7 7 LEU N N 7 121.400 121.400 120.962 0.438 17871
572 1 25 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.175 -0.055 17871
573 1 25 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.651 -0.201 17871
574 1 25 . 1 1 7 7 LEU CB C 7 42.690 42.690 40.300 2.390 17871
575 1 25 . 1 1 7 7 LEU H H 7 8.200 8.200 8.426 -0.226 17871
576 1 26 . 1 1 3 3 THR N N 3 113.600 113.600 114.084 -0.484 17871
577 1 26 . 1 1 3 3 THR HA H 3 4.610 4.610 4.913 -0.303 17871
578 1 26 . 1 1 3 3 THR CA C 3 60.150 60.150 61.715 -1.565 17871
579 1 26 . 1 1 3 3 THR CB C 3 78.930 78.930 69.191 9.739 17871
580 1 26 . 1 1 3 3 THR H H 3 8.540 8.540 8.392 0.148 17871
581 1 26 . 1 1 4 4 THR N N 4 114.500 114.500 114.877 -0.377 17871
582 1 26 . 1 1 4 4 THR HA H 4 4.560 4.560 4.603 -0.043 17871
583 1 26 . 1 1 4 4 THR CA C 4 61.040 61.040 61.417 -0.377 17871
584 1 26 . 1 1 4 4 THR CB C 4 70.610 70.610 69.425 1.185 17871
585 1 26 . 1 1 4 4 THR H H 4 8.270 8.270 8.638 -0.368 17871
586 1 26 . 1 1 5 5 THR N N 5 114.400 114.400 113.484 0.916 17871
587 1 26 . 1 1 5 5 THR HA H 5 4.650 4.650 4.604 0.046 17871
588 1 26 . 1 1 5 5 THR CA C 5 58.030 58.030 60.127 -2.096 17871
589 1 26 . 1 1 5 5 THR CB C 5 77.360 77.360 68.556 8.804 17871
590 1 26 . 1 1 5 5 THR H H 5 8.470 8.470 8.042 0.428 17871
591 1 26 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.807 -0.347 17871
592 1 26 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.604 -0.014 17871
593 1 26 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.639 -0.369 17871
594 1 26 . 1 1 7 7 LEU N N 7 121.400 121.400 119.805 1.595 17871
595 1 26 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.585 -0.465 17871
596 1 26 . 1 1 7 7 LEU CA C 7 55.450 55.450 54.388 1.062 17871
597 1 26 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.483 0.206 17871
598 1 26 . 1 1 7 7 LEU H H 7 8.200 8.200 8.504 -0.304 17871
599 1 27 . 1 1 3 3 THR N N 3 113.600 113.600 113.089 0.511 17871
600 1 27 . 1 1 3 3 THR HA H 3 4.610 4.610 4.586 0.024 17871
601 1 27 . 1 1 3 3 THR CA C 3 60.150 60.150 61.333 -1.183 17871
602 1 27 . 1 1 3 3 THR CB C 3 78.930 78.930 69.756 9.174 17871
603 1 27 . 1 1 3 3 THR H H 3 8.540 8.540 8.140 0.400 17871
604 1 27 . 1 1 4 4 THR N N 4 114.500 114.500 114.360 0.140 17871
605 1 27 . 1 1 4 4 THR HA H 4 4.560 4.560 4.406 0.154 17871
606 1 27 . 1 1 4 4 THR CA C 4 61.040 61.040 60.907 0.133 17871
607 1 27 . 1 1 4 4 THR CB C 4 70.610 70.610 69.681 0.928 17871
608 1 27 . 1 1 4 4 THR H H 4 8.270 8.270 8.287 -0.017 17871
609 1 27 . 1 1 5 5 THR N N 5 114.400 114.400 115.888 -1.488 17871
610 1 27 . 1 1 5 5 THR HA H 5 4.650 4.650 4.658 -0.008 17871
611 1 27 . 1 1 5 5 THR CA C 5 58.030 58.030 60.411 -2.381 17871
612 1 27 . 1 1 5 5 THR CB C 5 77.360 77.360 67.862 9.498 17871
613 1 27 . 1 1 5 5 THR H H 5 8.470 8.470 8.261 0.209 17871
614 1 27 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.548 -0.088 17871
615 1 27 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.709 -0.119 17871
616 1 27 . 1 1 6 6 PRO CB C 6 32.270 32.270 30.628 1.642 17871
617 1 27 . 1 1 7 7 LEU N N 7 121.400 121.400 123.796 -2.396 17871
618 1 27 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.335 -0.215 17871
619 1 27 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.953 -0.503 17871
620 1 27 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.278 0.412 17871
621 1 27 . 1 1 7 7 LEU H H 7 8.200 8.200 8.124 0.076 17871
622 1 28 . 1 1 3 3 THR N N 3 113.600 113.600 114.479 -0.879 17871
623 1 28 . 1 1 3 3 THR HA H 3 4.610 4.610 4.809 -0.199 17871
624 1 28 . 1 1 3 3 THR CA C 3 60.150 60.150 61.556 -1.406 17871
625 1 28 . 1 1 3 3 THR CB C 3 78.930 78.930 69.843 9.087 17871
626 1 28 . 1 1 3 3 THR H H 3 8.540 8.540 8.698 -0.158 17871
627 1 28 . 1 1 4 4 THR N N 4 114.500 114.500 113.397 1.103 17871
628 1 28 . 1 1 4 4 THR HA H 4 4.560 4.560 4.412 0.148 17871
629 1 28 . 1 1 4 4 THR CA C 4 61.040 61.040 61.083 -0.043 17871
630 1 28 . 1 1 4 4 THR CB C 4 70.610 70.610 69.791 0.819 17871
631 1 28 . 1 1 4 4 THR H H 4 8.270 8.270 8.113 0.157 17871
632 1 28 . 1 1 5 5 THR N N 5 114.400 114.400 114.468 -0.068 17871
633 1 28 . 1 1 5 5 THR HA H 5 4.650 4.650 4.633 0.017 17871
634 1 28 . 1 1 5 5 THR CA C 5 58.030 58.030 60.459 -2.429 17871
635 1 28 . 1 1 5 5 THR CB C 5 77.360 77.360 68.322 9.038 17871
636 1 28 . 1 1 5 5 THR H H 5 8.470 8.470 8.161 0.309 17871
637 1 28 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.578 -0.118 17871
638 1 28 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.891 -0.301 17871
639 1 28 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.074 0.196 17871
640 1 28 . 1 1 7 7 LEU N N 7 121.400 121.400 119.868 1.532 17871
641 1 28 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.532 -0.412 17871
642 1 28 . 1 1 7 7 LEU CA C 7 55.450 55.450 54.506 0.944 17871
643 1 28 . 1 1 7 7 LEU CB C 7 42.690 42.690 42.591 0.099 17871
644 1 28 . 1 1 7 7 LEU H H 7 8.200 8.200 8.434 -0.234 17871
645 1 29 . 1 1 3 3 THR N N 3 113.600 113.600 112.329 1.271 17871
646 1 29 . 1 1 3 3 THR HA H 3 4.610 4.610 4.879 -0.269 17871
647 1 29 . 1 1 3 3 THR CA C 3 60.150 60.150 61.805 -1.655 17871
648 1 29 . 1 1 3 3 THR CB C 3 78.930 78.930 71.356 7.574 17871
649 1 29 . 1 1 3 3 THR H H 3 8.540 8.540 8.823 -0.283 17871
650 1 29 . 1 1 4 4 THR N N 4 114.500 114.500 114.056 0.444 17871
651 1 29 . 1 1 4 4 THR HA H 4 4.560 4.560 4.707 -0.147 17871
652 1 29 . 1 1 4 4 THR CA C 4 61.040 61.040 61.323 -0.283 17871
653 1 29 . 1 1 4 4 THR CB C 4 70.610 70.610 69.994 0.616 17871
654 1 29 . 1 1 4 4 THR H H 4 8.270 8.270 8.940 -0.670 17871
655 1 29 . 1 1 5 5 THR N N 5 114.400 114.400 115.155 -0.755 17871
656 1 29 . 1 1 5 5 THR HA H 5 4.650 4.650 4.615 0.035 17871
657 1 29 . 1 1 5 5 THR CA C 5 58.030 58.030 59.926 -1.896 17871
658 1 29 . 1 1 5 5 THR CB C 5 77.360 77.360 69.971 7.389 17871
659 1 29 . 1 1 5 5 THR H H 5 8.470 8.470 7.981 0.489 17871
660 1 29 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.327 0.133 17871
661 1 29 . 1 1 6 6 PRO CA C 6 62.590 62.590 63.155 -0.565 17871
662 1 29 . 1 1 6 6 PRO CB C 6 32.270 32.270 32.164 0.106 17871
663 1 29 . 1 1 7 7 LEU N N 7 121.400 121.400 123.800 -2.400 17871
664 1 29 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.184 -0.064 17871
665 1 29 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.323 0.127 17871
666 1 29 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.979 0.711 17871
667 1 29 . 1 1 7 7 LEU H H 7 8.200 8.200 8.323 -0.123 17871
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 2.068 1.332 1.827 17871
2 1 1 "Average Difference" HA 5 0.182 0.108 0.163 17871
3 1 1 "Average Difference" C 0 0.000 0.000 0.000 17871
4 1 1 "Average Difference" CA 5 1.219 0.735 1.087 17871
5 1 1 "Average Difference" CB 5 5.504 -3.729 4.526 17871
6 1 1 "Average Difference" HN 4 0.112 -0.055 0.113 17871
7 1 2 "Average Difference" N 4 1.509 1.122 1.165 17871
8 1 2 "Average Difference" HA 5 0.141 0.078 0.131 17871
9 1 2 "Average Difference" C 0 0.000 0.000 0.000 17871
10 1 2 "Average Difference" CA 5 1.248 0.793 1.077 17871
11 1 2 "Average Difference" CB 5 5.105 -3.451 4.207 17871
12 1 2 "Average Difference" HN 4 0.210 -0.052 0.234 17871
13 1 3 "Average Difference" N 4 0.918 0.067 1.057 17871
14 1 3 "Average Difference" HA 5 0.071 -0.033 0.071 17871
15 1 3 "Average Difference" C 0 0.000 0.000 0.000 17871
16 1 3 "Average Difference" CA 5 1.214 0.644 1.150 17871
17 1 3 "Average Difference" CB 5 5.870 -4.535 4.166 17871
18 1 3 "Average Difference" HN 4 0.267 -0.204 0.199 17871
19 1 4 "Average Difference" N 4 1.394 1.087 1.007 17871
20 1 4 "Average Difference" HA 5 0.179 0.093 0.170 17871
21 1 4 "Average Difference" C 0 0.000 0.000 0.000 17871
22 1 4 "Average Difference" CA 5 1.388 1.058 1.006 17871
23 1 4 "Average Difference" CB 5 5.607 -3.868 4.538 17871
24 1 4 "Average Difference" HN 4 0.352 -0.314 0.184 17871
25 1 5 "Average Difference" N 4 1.719 0.860 1.719 17871
26 1 5 "Average Difference" HA 5 0.106 0.059 0.098 17871
27 1 5 "Average Difference" C 0 0.000 0.000 0.000 17871
28 1 5 "Average Difference" CA 5 1.066 0.658 0.937 17871
29 1 5 "Average Difference" CB 5 5.694 -3.938 4.599 17871
30 1 5 "Average Difference" HN 4 0.327 0.005 0.377 17871
31 1 6 "Average Difference" N 4 2.221 1.456 1.937 17871
32 1 6 "Average Difference" HA 5 0.062 0.004 0.069 17871
33 1 6 "Average Difference" C 0 0.000 0.000 0.000 17871
34 1 6 "Average Difference" CA 5 1.263 0.864 1.031 17871
35 1 6 "Average Difference" CB 5 5.512 -3.809 4.454 17871
36 1 6 "Average Difference" HN 4 0.432 -0.253 0.404 17871
37 1 7 "Average Difference" N 4 3.202 2.368 2.489 17871
38 1 7 "Average Difference" HA 5 0.052 -0.018 0.055 17871
39 1 7 "Average Difference" C 0 0.000 0.000 0.000 17871
40 1 7 "Average Difference" CA 5 1.257 1.007 0.840 17871
41 1 7 "Average Difference" CB 5 5.629 -4.035 4.388 17871
42 1 7 "Average Difference" HN 4 0.401 -0.197 0.403 17871
43 1 8 "Average Difference" N 4 2.274 1.438 2.035 17871
44 1 8 "Average Difference" HA 5 0.235 0.086 0.244 17871
45 1 8 "Average Difference" C 0 0.000 0.000 0.000 17871
46 1 8 "Average Difference" CA 5 1.057 0.669 0.915 17871
47 1 8 "Average Difference" CB 5 5.531 -3.783 4.512 17871
48 1 8 "Average Difference" HN 4 0.220 -0.122 0.212 17871
49 1 9 "Average Difference" N 4 2.079 1.364 1.813 17871
50 1 9 "Average Difference" HA 5 0.201 0.109 0.189 17871
51 1 9 "Average Difference" C 0 0.000 0.000 0.000 17871
52 1 9 "Average Difference" CA 5 1.069 0.716 0.887 17871
53 1 9 "Average Difference" CB 5 5.073 -3.470 4.138 17871
54 1 9 "Average Difference" HN 4 0.232 -0.025 0.266 17871
55 1 10 "Average Difference" N 4 2.350 1.598 1.990 17871
56 1 10 "Average Difference" HA 5 0.107 -0.080 0.080 17871
57 1 10 "Average Difference" C 0 0.000 0.000 0.000 17871
58 1 10 "Average Difference" CA 5 1.353 1.038 0.970 17871
59 1 10 "Average Difference" CB 5 6.013 -4.520 4.434 17871
60 1 10 "Average Difference" HN 4 0.322 -0.164 0.319 17871
61 1 11 "Average Difference" N 4 0.887 0.465 0.872 17871
62 1 11 "Average Difference" HA 5 0.227 0.182 0.153 17871
63 1 11 "Average Difference" C 0 0.000 0.000 0.000 17871
64 1 11 "Average Difference" CA 5 1.377 0.875 1.189 17871
65 1 11 "Average Difference" CB 5 5.720 -4.007 4.564 17871
66 1 11 "Average Difference" HN 4 0.418 -0.011 0.483 17871
67 1 12 "Average Difference" N 4 1.678 1.261 1.279 17871
68 1 12 "Average Difference" HA 5 0.145 0.041 0.156 17871
69 1 12 "Average Difference" C 0 0.000 0.000 0.000 17871
70 1 12 "Average Difference" CA 5 1.106 0.845 0.798 17871
71 1 12 "Average Difference" CB 5 5.259 -3.836 4.022 17871
72 1 12 "Average Difference" HN 4 0.244 -0.146 0.226 17871
73 1 13 "Average Difference" N 4 1.266 0.508 1.339 17871
74 1 13 "Average Difference" HA 5 0.155 0.008 0.173 17871
75 1 13 "Average Difference" C 0 0.000 0.000 0.000 17871
76 1 13 "Average Difference" CA 5 1.417 1.166 0.901 17871
77 1 13 "Average Difference" CB 5 5.782 -4.217 4.423 17871
78 1 13 "Average Difference" HN 4 0.242 0.029 0.277 17871
79 1 14 "Average Difference" N 4 2.204 1.585 1.768 17871
80 1 14 "Average Difference" HA 5 0.118 -0.012 0.131 17871
81 1 14 "Average Difference" C 0 0.000 0.000 0.000 17871
82 1 14 "Average Difference" CA 5 1.200 0.950 0.821 17871
83 1 14 "Average Difference" CB 5 5.892 -4.173 4.650 17871
84 1 14 "Average Difference" HN 4 0.205 -0.047 0.231 17871
85 1 15 "Average Difference" N 4 2.195 0.501 2.468 17871
86 1 15 "Average Difference" HA 5 0.223 0.096 0.225 17871
87 1 15 "Average Difference" C 0 0.000 0.000 0.000 17871
88 1 15 "Average Difference" CA 5 1.280 0.925 0.988 17871
89 1 15 "Average Difference" CB 5 5.408 -3.897 4.192 17871
90 1 15 "Average Difference" HN 4 0.340 0.027 0.391 17871
91 1 16 "Average Difference" N 4 1.748 0.845 1.767 17871
92 1 16 "Average Difference" HA 5 0.236 0.148 0.205 17871
93 1 16 "Average Difference" C 0 0.000 0.000 0.000 17871
94 1 16 "Average Difference" CA 5 1.181 0.538 1.175 17871
95 1 16 "Average Difference" CB 5 5.549 -3.960 4.347 17871
96 1 16 "Average Difference" HN 4 0.195 -0.116 0.180 17871
97 1 17 "Average Difference" N 4 1.997 1.725 1.161 17871
98 1 17 "Average Difference" HA 5 0.068 -0.045 0.057 17871
99 1 17 "Average Difference" C 0 0.000 0.000 0.000 17871
100 1 17 "Average Difference" CA 5 1.304 0.843 1.113 17871
101 1 17 "Average Difference" CB 5 5.542 -4.289 3.925 17871
102 1 17 "Average Difference" HN 4 0.312 -0.205 0.271 17871
103 1 18 "Average Difference" N 4 0.532 0.370 0.442 17871
104 1 18 "Average Difference" HA 5 0.230 0.112 0.225 17871
105 1 18 "Average Difference" C 0 0.000 0.000 0.000 17871
106 1 18 "Average Difference" CA 5 1.232 0.818 1.030 17871
107 1 18 "Average Difference" CB 5 6.091 -4.481 4.613 17871
108 1 18 "Average Difference" HN 4 0.237 -0.219 0.103 17871
109 1 19 "Average Difference" N 4 2.002 1.224 1.830 17871
110 1 19 "Average Difference" HA 5 0.117 0.012 0.130 17871
111 1 19 "Average Difference" C 0 0.000 0.000 0.000 17871
112 1 19 "Average Difference" CA 5 1.240 0.887 0.969 17871
113 1 19 "Average Difference" CB 5 5.957 -4.026 4.909 17871
114 1 19 "Average Difference" HN 4 0.266 -0.032 0.305 17871
115 1 20 "Average Difference" N 4 1.057 0.268 1.181 17871
116 1 20 "Average Difference" HA 5 0.064 0.003 0.072 17871
117 1 20 "Average Difference" C 0 0.000 0.000 0.000 17871
118 1 20 "Average Difference" CA 5 1.196 0.850 0.940 17871
119 1 20 "Average Difference" CB 5 5.689 -4.224 4.261 17871
120 1 20 "Average Difference" HN 4 0.373 -0.341 0.174 17871
121 1 21 "Average Difference" N 4 2.708 1.708 2.427 17871
122 1 21 "Average Difference" HA 5 0.065 -0.008 0.073 17871
123 1 21 "Average Difference" C 0 0.000 0.000 0.000 17871
124 1 21 "Average Difference" CA 5 1.217 0.910 0.903 17871
125 1 21 "Average Difference" CB 5 5.819 -3.965 4.761 17871
126 1 21 "Average Difference" HN 4 0.250 -0.112 0.258 17871
127 1 22 "Average Difference" N 4 3.485 2.763 2.451 17871
128 1 22 "Average Difference" HA 5 0.050 -0.025 0.049 17871
129 1 22 "Average Difference" C 0 0.000 0.000 0.000 17871
130 1 22 "Average Difference" CA 5 1.219 0.866 0.959 17871
131 1 22 "Average Difference" CB 5 5.599 -3.999 4.382 17871
132 1 22 "Average Difference" HN 4 0.341 -0.198 0.321 17871
133 1 23 "Average Difference" N 4 0.216 -0.001 0.250 17871
134 1 23 "Average Difference" HA 5 0.089 -0.032 0.093 17871
135 1 23 "Average Difference" C 0 0.000 0.000 0.000 17871
136 1 23 "Average Difference" CA 5 1.282 0.781 1.137 17871
137 1 23 "Average Difference" CB 5 5.952 -4.464 4.401 17871
138 1 23 "Average Difference" HN 4 0.315 -0.308 0.076 17871
139 1 24 "Average Difference" N 4 1.377 0.631 1.413 17871
140 1 24 "Average Difference" HA 5 0.187 0.124 0.157 17871
141 1 24 "Average Difference" C 0 0.000 0.000 0.000 17871
142 1 24 "Average Difference" CA 5 1.416 0.751 1.343 17871
143 1 24 "Average Difference" CB 5 5.588 -3.776 4.605 17871
144 1 24 "Average Difference" HN 4 0.221 -0.182 0.143 17871
145 1 25 "Average Difference" N 4 2.944 1.927 2.571 17871
146 1 25 "Average Difference" HA 5 0.079 -0.050 0.068 17871
147 1 25 "Average Difference" C 0 0.000 0.000 0.000 17871
148 1 25 "Average Difference" CA 5 1.170 0.860 0.887 17871
149 1 25 "Average Difference" CB 5 6.025 -4.340 4.671 17871
150 1 25 "Average Difference" HN 4 0.301 -0.079 0.335 17871
151 1 26 "Average Difference" N 4 0.969 -0.413 1.013 17871
152 1 26 "Average Difference" HA 5 0.294 0.222 0.215 17871
153 1 26 "Average Difference" C 0 0.000 0.000 0.000 17871
154 1 26 "Average Difference" CA 5 1.274 0.598 1.258 17871
155 1 26 "Average Difference" CB 5 5.898 -3.913 4.934 17871
156 1 26 "Average Difference" HN 4 0.329 0.024 0.379 17871
157 1 27 "Average Difference" N 4 1.435 0.808 1.369 17871
158 1 27 "Average Difference" HA 5 0.125 0.027 0.137 17871
159 1 27 "Average Difference" C 0 0.000 0.000 0.000 17871
160 1 27 "Average Difference" CA 5 1.213 0.811 1.009 17871
161 1 27 "Average Difference" CB 5 5.968 -4.331 4.591 17871
162 1 27 "Average Difference" HN 4 0.229 -0.167 0.181 17871
163 1 28 "Average Difference" N 4 1.042 -0.422 1.100 17871
164 1 28 "Average Difference" HA 5 0.222 0.113 0.213 17871
165 1 28 "Average Difference" C 0 0.000 0.000 0.000 17871
166 1 28 "Average Difference" CA 5 1.331 0.647 1.301 17871
167 1 28 "Average Difference" CB 5 5.744 -3.848 4.768 17871
168 1 28 "Average Difference" HN 4 0.224 -0.019 0.257 17871
169 1 29 "Average Difference" N 4 1.427 0.360 1.594 17871
170 1 29 "Average Difference" HA 5 0.153 0.062 0.156 17871
171 1 29 "Average Difference" C 0 0.000 0.000 0.000 17871
172 1 29 "Average Difference" CA 5 1.162 0.854 0.880 17871
173 1 29 "Average Difference" CB 5 4.751 -3.279 3.843 17871
174 1 29 "Average Difference" HN 4 0.443 0.147 0.482 17871
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 17871
_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 3 113.600 113.600 113.511 0.089 17871
2 1 . 1 1 3 3 THR HA H 3 4.610 4.610 4.780 -0.170 17871
3 1 . 1 1 3 3 THR CA C 3 60.150 60.150 61.731 -1.581 17871
4 1 . 1 1 3 3 THR CB C 3 78.930 78.930 70.198 8.732 17871
5 1 . 1 1 3 3 THR H H 3 8.540 8.540 8.346 0.194 17871
6 1 . 1 1 4 4 THR N N 4 114.500 114.500 115.519 -1.019 17871
7 1 . 1 1 4 4 THR HA H 4 4.560 4.560 4.522 0.039 17871
8 1 . 1 1 4 4 THR CA C 4 61.040 61.040 61.391 -0.351 17871
9 1 . 1 1 4 4 THR CB C 4 70.610 70.610 69.898 0.712 17871
10 1 . 1 1 4 4 THR H H 4 8.270 8.270 8.303 -0.033 17871
11 1 . 1 1 5 5 THR N N 5 114.400 114.400 115.422 -1.022 17871
12 1 . 1 1 5 5 THR HA H 5 4.650 4.650 4.622 0.028 17871
13 1 . 1 1 5 5 THR CA C 5 58.030 58.030 60.119 -2.089 17871
14 1 . 1 1 5 5 THR CB C 5 77.360 77.360 68.448 8.912 17871
15 1 . 1 1 5 5 THR H H 5 8.470 8.470 8.124 0.346 17871
16 1 . 1 1 6 6 PRO HA H 6 4.460 4.460 4.499 -0.039 17871
17 1 . 1 1 6 6 PRO CA C 6 62.590 62.590 62.767 -0.177 17871
18 1 . 1 1 6 6 PRO CB C 6 32.270 32.270 31.432 0.838 17871
19 1 . 1 1 7 7 LEU N N 7 121.400 121.400 123.422 -2.022 17871
20 1 . 1 1 7 7 LEU HA H 7 4.120 4.120 4.216 -0.096 17871
21 1 . 1 1 7 7 LEU CA C 7 55.450 55.450 55.383 0.067 17871
22 1 . 1 1 7 7 LEU CB C 7 42.690 42.690 41.855 0.835 17871
23 1 . 1 1 7 7 LEU H H 7 8.200 8.200 8.246 -0.046 17871
stop_
save_