data_25519
save_entry_information
_Entry.Sf_category entry_information
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Entry_ID 25519
_Entry.PDB_ID 2N0B
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 25519
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Entity_delta_chem_shifts_ID
_Delta_CS.Conformer_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Corrected_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entry_ID
1 1 1 . 1 1 2 2 ASN N N 2 118.375 118.375 121.079 -2.704 25519
2 1 1 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.719 -0.102 25519
3 1 1 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.479 0.616 25519
4 1 1 . 1 1 2 2 ASN CB C 2 38.985 38.985 39.219 -0.234 25519
5 1 1 . 1 1 2 2 ASN H H 2 8.681 8.681 8.193 0.488 25519
6 1 1 . 1 1 3 3 HIS N N 3 119.590 119.590 124.170 -4.580 25519
7 1 1 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.691 -0.084 25519
8 1 1 . 1 1 3 3 HIS CA C 3 55.634 55.634 54.900 0.734 25519
9 1 1 . 1 1 3 3 HIS CB C 3 28.993 28.993 28.912 0.081 25519
10 1 1 . 1 1 3 3 HIS H H 3 8.584 8.584 8.453 0.131 25519
11 1 1 . 1 1 4 4 TRP N N 4 122.380 122.380 127.718 -5.338 25519
12 1 1 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.405 0.262 25519
13 1 1 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.545 -1.369 25519
14 1 1 . 1 1 4 4 TRP CB C 4 29.948 29.948 30.091 -0.143 25519
15 1 1 . 1 1 4 4 TRP H H 4 8.171 8.171 8.282 -0.111 25519
16 1 1 . 1 1 5 5 ALA N N 5 125.787 125.787 119.549 6.238 25519
17 1 1 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.596 -0.282 25519
18 1 1 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.629 0.607 25519
19 1 1 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.744 -0.139 25519
20 1 1 . 1 1 5 5 ALA H H 5 8.271 8.271 8.096 0.175 25519
21 1 1 . 1 1 6 6 VAL N N 6 119.815 119.815 121.410 -1.595 25519
22 1 1 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.860 0.130 25519
23 1 1 . 1 1 6 6 VAL CA C 6 62.944 62.944 63.777 -0.833 25519
24 1 1 . 1 1 6 6 VAL CB C 6 32.564 32.564 31.981 0.583 25519
25 1 1 . 1 1 6 6 VAL H H 6 8.133 8.133 8.512 -0.379 25519
26 1 1 . 1 1 7 7 GLY N N 7 112.470 112.470 106.644 5.826 25519
27 1 1 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.947 0.170 25519
28 1 1 . 1 1 7 7 GLY H H 7 8.546 8.546 8.022 0.524 25519
29 1 1 . 1 1 8 8 HIS N N 8 118.586 118.586 120.224 -1.638 25519
30 1 1 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.926 -0.309 25519
31 1 1 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.599 -0.152 25519
32 1 1 . 1 1 8 8 HIS CB C 8 29.234 29.234 30.528 -1.294 25519
33 1 1 . 1 1 8 8 HIS H H 8 8.316 8.316 8.261 0.055 25519
34 1 1 . 1 1 9 9 LEU N N 9 123.950 123.950 122.232 1.718 25519
35 1 1 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.594 -0.304 25519
36 1 1 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.308 1.088 25519
37 1 1 . 1 1 9 9 LEU CB C 9 42.197 42.197 43.181 -0.984 25519
38 1 1 . 1 1 9 9 LEU H H 9 8.397 8.397 7.824 0.573 25519
39 1 2 . 1 1 2 2 ASN N N 2 118.375 118.375 118.281 0.094 25519
40 1 2 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.558 0.059 25519
41 1 2 . 1 1 2 2 ASN CA C 2 53.095 53.095 53.289 -0.194 25519
42 1 2 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.960 0.025 25519
43 1 2 . 1 1 2 2 ASN H H 2 8.681 8.681 8.507 0.174 25519
44 1 2 . 1 1 3 3 HIS N N 3 119.590 119.590 118.724 0.866 25519
45 1 2 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.711 -0.104 25519
46 1 2 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.153 0.481 25519
47 1 2 . 1 1 3 3 HIS CB C 3 28.993 28.993 31.105 -2.112 25519
48 1 2 . 1 1 3 3 HIS H H 3 8.584 8.584 7.928 0.656 25519
49 1 2 . 1 1 4 4 TRP N N 4 122.380 122.380 127.263 -4.883 25519
50 1 2 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.405 0.262 25519
51 1 2 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.532 -1.356 25519
52 1 2 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.908 0.040 25519
53 1 2 . 1 1 4 4 TRP H H 4 8.171 8.171 8.753 -0.582 25519
54 1 2 . 1 1 5 5 ALA N N 5 125.787 125.787 120.870 4.917 25519
55 1 2 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.646 -0.332 25519
56 1 2 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.604 0.632 25519
57 1 2 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.828 -0.223 25519
58 1 2 . 1 1 5 5 ALA H H 5 8.271 8.271 8.008 0.263 25519
59 1 2 . 1 1 6 6 VAL N N 6 119.815 119.815 120.893 -1.078 25519
60 1 2 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.735 0.255 25519
61 1 2 . 1 1 6 6 VAL CA C 6 62.944 62.944 63.959 -1.015 25519
62 1 2 . 1 1 6 6 VAL CB C 6 32.564 32.564 31.622 0.942 25519
63 1 2 . 1 1 6 6 VAL H H 6 8.133 8.133 8.699 -0.566 25519
64 1 2 . 1 1 7 7 GLY N N 7 112.470 112.470 106.492 5.978 25519
65 1 2 . 1 1 7 7 GLY CA C 7 45.117 45.117 45.054 0.063 25519
66 1 2 . 1 1 7 7 GLY H H 7 8.546 8.546 7.995 0.551 25519
67 1 2 . 1 1 8 8 HIS N N 8 118.586 118.586 122.822 -4.236 25519
68 1 2 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.790 -0.173 25519
69 1 2 . 1 1 8 8 HIS CA C 8 55.447 55.447 54.837 0.610 25519
70 1 2 . 1 1 8 8 HIS CB C 8 29.234 29.234 28.730 0.504 25519
71 1 2 . 1 1 8 8 HIS H H 8 8.316 8.316 8.438 -0.122 25519
72 1 2 . 1 1 9 9 LEU N N 9 123.950 123.950 121.348 2.602 25519
73 1 2 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.051 0.239 25519
74 1 2 . 1 1 9 9 LEU CA C 9 55.396 55.396 55.644 -0.248 25519
75 1 2 . 1 1 9 9 LEU CB C 9 42.197 42.197 41.134 1.063 25519
76 1 2 . 1 1 9 9 LEU H H 9 8.397 8.397 8.144 0.253 25519
77 1 3 . 1 1 2 2 ASN N N 2 118.375 118.375 116.090 2.285 25519
78 1 3 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.676 -0.059 25519
79 1 3 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.964 0.131 25519
80 1 3 . 1 1 2 2 ASN CB C 2 38.985 38.985 39.300 -0.315 25519
81 1 3 . 1 1 2 2 ASN H H 2 8.681 8.681 8.400 0.281 25519
82 1 3 . 1 1 3 3 HIS N N 3 119.590 119.590 116.472 3.118 25519
83 1 3 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.729 -0.122 25519
84 1 3 . 1 1 3 3 HIS CA C 3 55.634 55.634 54.854 0.780 25519
85 1 3 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.291 -1.298 25519
86 1 3 . 1 1 3 3 HIS H H 3 8.584 8.584 7.606 0.978 25519
87 1 3 . 1 1 4 4 TRP N N 4 122.380 122.380 125.663 -3.283 25519
88 1 3 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.372 0.295 25519
89 1 3 . 1 1 4 4 TRP CA C 4 57.176 57.176 57.816 -0.640 25519
90 1 3 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.934 0.014 25519
91 1 3 . 1 1 4 4 TRP H H 4 8.171 8.171 8.680 -0.509 25519
92 1 3 . 1 1 5 5 ALA N N 5 125.787 125.787 119.900 5.887 25519
93 1 3 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.697 -0.383 25519
94 1 3 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.867 0.369 25519
95 1 3 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.506 0.099 25519
96 1 3 . 1 1 5 5 ALA H H 5 8.271 8.271 8.046 0.225 25519
97 1 3 . 1 1 6 6 VAL N N 6 119.815 119.815 122.828 -3.013 25519
98 1 3 . 1 1 6 6 VAL HA H 6 3.990 3.990 4.059 -0.069 25519
99 1 3 . 1 1 6 6 VAL CA C 6 62.944 62.944 63.726 -0.782 25519
100 1 3 . 1 1 6 6 VAL CB C 6 32.564 32.564 31.987 0.577 25519
101 1 3 . 1 1 6 6 VAL H H 6 8.133 8.133 8.752 -0.619 25519
102 1 3 . 1 1 7 7 GLY N N 7 112.470 112.470 107.723 4.747 25519
103 1 3 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.754 0.363 25519
104 1 3 . 1 1 7 7 GLY H H 7 8.546 8.546 8.330 0.216 25519
105 1 3 . 1 1 8 8 HIS N N 8 118.586 118.586 118.308 0.278 25519
106 1 3 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.779 -0.162 25519
107 1 3 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.582 -0.135 25519
108 1 3 . 1 1 8 8 HIS CB C 8 29.234 29.234 30.413 -1.179 25519
109 1 3 . 1 1 8 8 HIS H H 8 8.316 8.316 8.263 0.053 25519
110 1 3 . 1 1 9 9 LEU N N 9 123.950 123.950 122.371 1.579 25519
111 1 3 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.691 -0.401 25519
112 1 3 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.596 0.800 25519
113 1 3 . 1 1 9 9 LEU CB C 9 42.197 42.197 41.812 0.385 25519
114 1 3 . 1 1 9 9 LEU H H 9 8.397 8.397 7.973 0.424 25519
115 1 4 . 1 1 2 2 ASN N N 2 118.375 118.375 119.672 -1.297 25519
116 1 4 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.790 -0.173 25519
117 1 4 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.075 1.020 25519
118 1 4 . 1 1 2 2 ASN CB C 2 38.985 38.985 39.416 -0.431 25519
119 1 4 . 1 1 2 2 ASN H H 2 8.681 8.681 8.570 0.111 25519
120 1 4 . 1 1 3 3 HIS N N 3 119.590 119.590 117.135 2.455 25519
121 1 4 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.799 -0.192 25519
122 1 4 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.075 0.559 25519
123 1 4 . 1 1 3 3 HIS CB C 3 28.993 28.993 28.724 0.269 25519
124 1 4 . 1 1 3 3 HIS H H 3 8.584 8.584 8.132 0.452 25519
125 1 4 . 1 1 4 4 TRP N N 4 122.380 122.380 124.074 -1.694 25519
126 1 4 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.470 0.197 25519
127 1 4 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.075 -0.899 25519
128 1 4 . 1 1 4 4 TRP CB C 4 29.948 29.948 30.119 -0.171 25519
129 1 4 . 1 1 4 4 TRP H H 4 8.171 8.171 8.109 0.062 25519
130 1 4 . 1 1 5 5 ALA N N 5 125.787 125.787 120.400 5.387 25519
131 1 4 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.656 -0.342 25519
132 1 4 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.849 0.387 25519
133 1 4 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.614 -0.009 25519
134 1 4 . 1 1 5 5 ALA H H 5 8.271 8.271 8.167 0.104 25519
135 1 4 . 1 1 6 6 VAL N N 6 119.815 119.815 122.630 -2.815 25519
136 1 4 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.841 0.149 25519
137 1 4 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.536 -1.592 25519
138 1 4 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.126 0.438 25519
139 1 4 . 1 1 6 6 VAL H H 6 8.133 8.133 8.679 -0.546 25519
140 1 4 . 1 1 7 7 GLY N N 7 112.470 112.470 107.131 5.339 25519
141 1 4 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.761 0.356 25519
142 1 4 . 1 1 7 7 GLY H H 7 8.546 8.546 8.198 0.348 25519
143 1 4 . 1 1 8 8 HIS N N 8 118.586 118.586 122.206 -3.620 25519
144 1 4 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.614 0.003 25519
145 1 4 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.977 -0.530 25519
146 1 4 . 1 1 8 8 HIS CB C 8 29.234 29.234 28.182 1.052 25519
147 1 4 . 1 1 8 8 HIS H H 8 8.316 8.316 8.520 -0.204 25519
148 1 4 . 1 1 9 9 LEU N N 9 123.950 123.950 123.463 0.487 25519
149 1 4 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.604 -0.314 25519
150 1 4 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.299 1.097 25519
151 1 4 . 1 1 9 9 LEU CB C 9 42.197 42.197 43.300 -1.103 25519
152 1 4 . 1 1 9 9 LEU H H 9 8.397 8.397 7.835 0.562 25519
153 1 5 . 1 1 2 2 ASN N N 2 118.375 118.375 121.391 -3.016 25519
154 1 5 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.680 -0.063 25519
155 1 5 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.718 0.378 25519
156 1 5 . 1 1 2 2 ASN CB C 2 38.985 38.985 37.495 1.490 25519
157 1 5 . 1 1 2 2 ASN H H 2 8.681 8.681 8.361 0.320 25519
158 1 5 . 1 1 3 3 HIS N N 3 119.590 119.590 120.325 -0.735 25519
159 1 5 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.764 -0.157 25519
160 1 5 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.149 0.485 25519
161 1 5 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.547 -0.554 25519
162 1 5 . 1 1 3 3 HIS H H 3 8.584 8.584 7.971 0.613 25519
163 1 5 . 1 1 4 4 TRP N N 4 122.380 122.380 123.587 -1.207 25519
164 1 5 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.456 0.211 25519
165 1 5 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.015 -0.839 25519
166 1 5 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.775 0.173 25519
167 1 5 . 1 1 4 4 TRP H H 4 8.171 8.171 8.175 -0.004 25519
168 1 5 . 1 1 5 5 ALA N N 5 125.787 125.787 121.744 4.043 25519
169 1 5 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.680 -0.366 25519
170 1 5 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.725 0.511 25519
171 1 5 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.327 0.278 25519
172 1 5 . 1 1 5 5 ALA H H 5 8.271 8.271 8.067 0.204 25519
173 1 5 . 1 1 6 6 VAL N N 6 119.815 119.815 122.580 -2.765 25519
174 1 5 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.857 0.133 25519
175 1 5 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.460 -1.516 25519
176 1 5 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.147 0.417 25519
177 1 5 . 1 1 6 6 VAL H H 6 8.133 8.133 8.688 -0.555 25519
178 1 5 . 1 1 7 7 GLY N N 7 112.470 112.470 106.664 5.806 25519
179 1 5 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.744 0.373 25519
180 1 5 . 1 1 7 7 GLY H H 7 8.546 8.546 8.175 0.371 25519
181 1 5 . 1 1 8 8 HIS N N 8 118.586 118.586 119.845 -1.259 25519
182 1 5 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.970 -0.353 25519
183 1 5 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.602 -0.156 25519
184 1 5 . 1 1 8 8 HIS CB C 8 29.234 29.234 29.624 -0.390 25519
185 1 5 . 1 1 8 8 HIS H H 8 8.316 8.316 8.223 0.093 25519
186 1 5 . 1 1 9 9 LEU N N 9 123.950 123.950 119.905 4.045 25519
187 1 5 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.521 -0.231 25519
188 1 5 . 1 1 9 9 LEU CA C 9 55.396 55.396 55.168 0.228 25519
189 1 5 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.774 -0.577 25519
190 1 5 . 1 1 9 9 LEU H H 9 8.397 8.397 8.216 0.181 25519
191 1 6 . 1 1 2 2 ASN N N 2 118.375 118.375 121.486 -3.111 25519
192 1 6 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.772 -0.155 25519
193 1 6 . 1 1 2 2 ASN CA C 2 53.095 53.095 53.016 0.079 25519
194 1 6 . 1 1 2 2 ASN CB C 2 38.985 38.985 37.647 1.339 25519
195 1 6 . 1 1 2 2 ASN H H 2 8.681 8.681 8.411 0.270 25519
196 1 6 . 1 1 3 3 HIS N N 3 119.590 119.590 117.853 1.737 25519
197 1 6 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.302 0.305 25519
198 1 6 . 1 1 3 3 HIS CA C 3 55.634 55.634 56.910 -1.276 25519
199 1 6 . 1 1 3 3 HIS CB C 3 28.993 28.993 27.464 1.529 25519
200 1 6 . 1 1 3 3 HIS H H 3 8.584 8.584 8.385 0.199 25519
201 1 6 . 1 1 4 4 TRP N N 4 122.380 122.380 120.761 1.619 25519
202 1 6 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.397 0.270 25519
203 1 6 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.843 -1.667 25519
204 1 6 . 1 1 4 4 TRP CB C 4 29.948 29.948 30.087 -0.139 25519
205 1 6 . 1 1 4 4 TRP H H 4 8.171 8.171 8.018 0.153 25519
206 1 6 . 1 1 5 5 ALA N N 5 125.787 125.787 119.384 6.403 25519
207 1 6 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.679 -0.365 25519
208 1 6 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.852 0.384 25519
209 1 6 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.138 0.467 25519
210 1 6 . 1 1 5 5 ALA H H 5 8.271 8.271 7.980 0.291 25519
211 1 6 . 1 1 6 6 VAL N N 6 119.815 119.815 122.741 -2.926 25519
212 1 6 . 1 1 6 6 VAL HA H 6 3.990 3.990 4.218 -0.228 25519
213 1 6 . 1 1 6 6 VAL CA C 6 62.944 62.944 62.838 0.106 25519
214 1 6 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.400 0.164 25519
215 1 6 . 1 1 6 6 VAL H H 6 8.133 8.133 8.684 -0.550 25519
216 1 6 . 1 1 7 7 GLY N N 7 112.470 112.470 107.538 4.932 25519
217 1 6 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.593 0.524 25519
218 1 6 . 1 1 7 7 GLY H H 7 8.546 8.546 8.155 0.391 25519
219 1 6 . 1 1 8 8 HIS N N 8 118.586 118.586 120.562 -1.976 25519
220 1 6 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.841 -0.224 25519
221 1 6 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.406 0.041 25519
222 1 6 . 1 1 8 8 HIS CB C 8 29.234 29.234 29.084 0.150 25519
223 1 6 . 1 1 8 8 HIS H H 8 8.316 8.316 8.420 -0.104 25519
224 1 6 . 1 1 9 9 LEU N N 9 123.950 123.950 120.627 3.323 25519
225 1 6 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.723 -0.433 25519
226 1 6 . 1 1 9 9 LEU CA C 9 55.396 55.396 53.758 1.638 25519
227 1 6 . 1 1 9 9 LEU CB C 9 42.197 42.197 43.500 -1.303 25519
228 1 6 . 1 1 9 9 LEU H H 9 8.397 8.397 7.703 0.694 25519
229 1 7 . 1 1 2 2 ASN N N 2 118.375 118.375 119.080 -0.705 25519
230 1 7 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.703 -0.086 25519
231 1 7 . 1 1 2 2 ASN CA C 2 53.095 53.095 53.322 -0.227 25519
232 1 7 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.548 0.437 25519
233 1 7 . 1 1 2 2 ASN H H 2 8.681 8.681 8.290 0.391 25519
234 1 7 . 1 1 3 3 HIS N N 3 119.590 119.590 119.850 -0.260 25519
235 1 7 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.473 0.134 25519
236 1 7 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.484 0.150 25519
237 1 7 . 1 1 3 3 HIS CB C 3 28.993 28.993 28.693 0.300 25519
238 1 7 . 1 1 3 3 HIS H H 3 8.584 8.584 8.232 0.352 25519
239 1 7 . 1 1 4 4 TRP N N 4 122.380 122.380 126.909 -4.529 25519
240 1 7 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.461 0.206 25519
241 1 7 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.459 -1.283 25519
242 1 7 . 1 1 4 4 TRP CB C 4 29.948 29.948 30.126 -0.178 25519
243 1 7 . 1 1 4 4 TRP H H 4 8.171 8.171 7.890 0.281 25519
244 1 7 . 1 1 5 5 ALA N N 5 125.787 125.787 119.959 5.828 25519
245 1 7 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.649 -0.335 25519
246 1 7 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.613 0.623 25519
247 1 7 . 1 1 5 5 ALA CB C 5 19.605 19.605 18.810 0.795 25519
248 1 7 . 1 1 5 5 ALA H H 5 8.271 8.271 8.161 0.110 25519
249 1 7 . 1 1 6 6 VAL N N 6 119.815 119.815 123.082 -3.267 25519
250 1 7 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.695 0.295 25519
251 1 7 . 1 1 6 6 VAL CA C 6 62.944 62.944 63.931 -0.987 25519
252 1 7 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.162 0.402 25519
253 1 7 . 1 1 6 6 VAL H H 6 8.133 8.133 8.846 -0.713 25519
254 1 7 . 1 1 7 7 GLY N N 7 112.470 112.470 108.070 4.400 25519
255 1 7 . 1 1 7 7 GLY CA C 7 45.117 45.117 45.184 -0.067 25519
256 1 7 . 1 1 7 7 GLY H H 7 8.546 8.546 8.111 0.435 25519
257 1 7 . 1 1 8 8 HIS N N 8 118.586 118.586 119.377 -0.791 25519
258 1 7 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.817 -0.200 25519
259 1 7 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.111 0.336 25519
260 1 7 . 1 1 8 8 HIS CB C 8 29.234 29.234 29.905 -0.671 25519
261 1 7 . 1 1 8 8 HIS H H 8 8.316 8.316 8.052 0.265 25519
262 1 7 . 1 1 9 9 LEU N N 9 123.950 123.950 123.882 0.068 25519
263 1 7 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.336 -0.046 25519
264 1 7 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.344 1.052 25519
265 1 7 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.058 0.139 25519
266 1 7 . 1 1 9 9 LEU H H 9 8.397 8.397 7.662 0.735 25519
267 1 8 . 1 1 2 2 ASN N N 2 118.375 118.375 115.581 2.794 25519
268 1 8 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.505 0.112 25519
269 1 8 . 1 1 2 2 ASN CA C 2 53.095 53.095 53.506 -0.411 25519
270 1 8 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.750 0.235 25519
271 1 8 . 1 1 2 2 ASN H H 2 8.681 8.681 8.292 0.389 25519
272 1 8 . 1 1 3 3 HIS N N 3 119.590 119.590 119.508 0.082 25519
273 1 8 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.425 0.182 25519
274 1 8 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.587 0.047 25519
275 1 8 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.430 -0.437 25519
276 1 8 . 1 1 3 3 HIS H H 3 8.584 8.584 7.966 0.618 25519
277 1 8 . 1 1 4 4 TRP N N 4 122.380 122.380 128.074 -5.694 25519
278 1 8 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.348 0.319 25519
279 1 8 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.978 -1.802 25519
280 1 8 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.788 0.161 25519
281 1 8 . 1 1 4 4 TRP H H 4 8.171 8.171 8.239 -0.068 25519
282 1 8 . 1 1 5 5 ALA N N 5 125.787 125.787 119.544 6.243 25519
283 1 8 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.602 -0.288 25519
284 1 8 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.567 0.669 25519
285 1 8 . 1 1 5 5 ALA CB C 5 19.605 19.605 18.591 1.014 25519
286 1 8 . 1 1 5 5 ALA H H 5 8.271 8.271 7.977 0.294 25519
287 1 8 . 1 1 6 6 VAL N N 6 119.815 119.815 121.120 -1.305 25519
288 1 8 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.747 0.243 25519
289 1 8 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.230 -1.286 25519
290 1 8 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.145 0.419 25519
291 1 8 . 1 1 6 6 VAL H H 6 8.133 8.133 8.847 -0.714 25519
292 1 8 . 1 1 7 7 GLY N N 7 112.470 112.470 105.809 6.661 25519
293 1 8 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.914 0.203 25519
294 1 8 . 1 1 7 7 GLY H H 7 8.546 8.546 7.935 0.611 25519
295 1 8 . 1 1 8 8 HIS N N 8 118.586 118.586 123.703 -5.117 25519
296 1 8 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.830 -0.213 25519
297 1 8 . 1 1 8 8 HIS CA C 8 55.447 55.447 54.541 0.906 25519
298 1 8 . 1 1 8 8 HIS CB C 8 29.234 29.234 28.708 0.526 25519
299 1 8 . 1 1 8 8 HIS H H 8 8.316 8.316 8.524 -0.208 25519
300 1 8 . 1 1 9 9 LEU N N 9 123.950 123.950 119.037 4.913 25519
301 1 8 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.305 -0.015 25519
302 1 8 . 1 1 9 9 LEU CA C 9 55.396 55.396 55.308 0.088 25519
303 1 8 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.160 0.037 25519
304 1 8 . 1 1 9 9 LEU H H 9 8.397 8.397 7.516 0.881 25519
305 1 9 . 1 1 2 2 ASN N N 2 118.375 118.375 118.770 -0.395 25519
306 1 9 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.695 -0.078 25519
307 1 9 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.763 0.332 25519
308 1 9 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.367 0.618 25519
309 1 9 . 1 1 2 2 ASN H H 2 8.681 8.681 8.335 0.346 25519
310 1 9 . 1 1 3 3 HIS N N 3 119.590 119.590 119.698 -0.108 25519
311 1 9 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.575 0.032 25519
312 1 9 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.324 0.310 25519
313 1 9 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.691 -1.698 25519
314 1 9 . 1 1 3 3 HIS H H 3 8.584 8.584 8.034 0.550 25519
315 1 9 . 1 1 4 4 TRP N N 4 122.380 122.380 124.572 -2.192 25519
316 1 9 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.524 0.143 25519
317 1 9 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.031 -0.855 25519
318 1 9 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.980 -0.032 25519
319 1 9 . 1 1 4 4 TRP H H 4 8.171 8.171 8.491 -0.320 25519
320 1 9 . 1 1 5 5 ALA N N 5 125.787 125.787 121.806 3.981 25519
321 1 9 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.648 -0.334 25519
322 1 9 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.475 0.761 25519
323 1 9 . 1 1 5 5 ALA CB C 5 19.605 19.605 18.806 0.799 25519
324 1 9 . 1 1 5 5 ALA H H 5 8.271 8.271 8.075 0.196 25519
325 1 9 . 1 1 6 6 VAL N N 6 119.815 119.815 121.742 -1.927 25519
326 1 9 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.879 0.111 25519
327 1 9 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.162 -1.218 25519
328 1 9 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.134 0.430 25519
329 1 9 . 1 1 6 6 VAL H H 6 8.133 8.133 8.524 -0.391 25519
330 1 9 . 1 1 7 7 GLY N N 7 112.470 112.470 105.645 6.825 25519
331 1 9 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.766 0.351 25519
332 1 9 . 1 1 7 7 GLY H H 7 8.546 8.546 7.916 0.630 25519
333 1 9 . 1 1 8 8 HIS N N 8 118.586 118.586 118.693 -0.107 25519
334 1 9 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.845 -0.228 25519
335 1 9 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.524 -0.077 25519
336 1 9 . 1 1 8 8 HIS CB C 8 29.234 29.234 30.490 -1.256 25519
337 1 9 . 1 1 8 8 HIS H H 8 8.316 8.316 8.139 0.177 25519
338 1 9 . 1 1 9 9 LEU N N 9 123.950 123.950 122.864 1.086 25519
339 1 9 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.503 -0.213 25519
340 1 9 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.990 0.406 25519
341 1 9 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.824 -0.627 25519
342 1 9 . 1 1 9 9 LEU H H 9 8.397 8.397 7.799 0.598 25519
343 1 10 . 1 1 2 2 ASN N N 2 118.375 118.375 117.143 1.232 25519
344 1 10 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.603 0.014 25519
345 1 10 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.956 0.139 25519
346 1 10 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.690 0.295 25519
347 1 10 . 1 1 2 2 ASN H H 2 8.681 8.681 8.413 0.268 25519
348 1 10 . 1 1 3 3 HIS N N 3 119.590 119.590 118.788 0.802 25519
349 1 10 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.656 -0.049 25519
350 1 10 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.441 0.193 25519
351 1 10 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.245 -1.252 25519
352 1 10 . 1 1 3 3 HIS H H 3 8.584 8.584 8.216 0.368 25519
353 1 10 . 1 1 4 4 TRP N N 4 122.380 122.380 125.499 -3.119 25519
354 1 10 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.447 0.220 25519
355 1 10 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.111 -0.935 25519
356 1 10 . 1 1 4 4 TRP CB C 4 29.948 29.948 30.078 -0.129 25519
357 1 10 . 1 1 4 4 TRP H H 4 8.171 8.171 8.589 -0.418 25519
358 1 10 . 1 1 5 5 ALA N N 5 125.787 125.787 121.113 4.674 25519
359 1 10 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.636 -0.322 25519
360 1 10 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.558 0.678 25519
361 1 10 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.186 0.419 25519
362 1 10 . 1 1 5 5 ALA H H 5 8.271 8.271 7.956 0.315 25519
363 1 10 . 1 1 6 6 VAL N N 6 119.815 119.815 121.706 -1.891 25519
364 1 10 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.681 0.309 25519
365 1 10 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.119 -1.175 25519
366 1 10 . 1 1 6 6 VAL CB C 6 32.564 32.564 31.699 0.865 25519
367 1 10 . 1 1 6 6 VAL H H 6 8.133 8.133 8.591 -0.458 25519
368 1 10 . 1 1 7 7 GLY N N 7 112.470 112.470 106.183 6.287 25519
369 1 10 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.906 0.212 25519
370 1 10 . 1 1 7 7 GLY H H 7 8.546 8.546 8.137 0.409 25519
371 1 10 . 1 1 8 8 HIS N N 8 118.586 118.586 123.028 -4.442 25519
372 1 10 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.891 -0.274 25519
373 1 10 . 1 1 8 8 HIS CA C 8 55.447 55.447 54.634 0.813 25519
374 1 10 . 1 1 8 8 HIS CB C 8 29.234 29.234 28.406 0.828 25519
375 1 10 . 1 1 8 8 HIS H H 8 8.316 8.316 8.537 -0.221 25519
376 1 10 . 1 1 9 9 LEU N N 9 123.950 123.950 123.680 0.270 25519
377 1 10 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.166 0.124 25519
378 1 10 . 1 1 9 9 LEU CA C 9 55.396 55.396 55.078 0.318 25519
379 1 10 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.214 -0.017 25519
380 1 10 . 1 1 9 9 LEU H H 9 8.397 8.397 8.189 0.208 25519
381 1 11 . 1 1 2 2 ASN N N 2 118.375 118.375 119.625 -1.250 25519
382 1 11 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.299 0.318 25519
383 1 11 . 1 1 2 2 ASN CA C 2 53.095 53.095 53.875 -0.780 25519
384 1 11 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.673 0.312 25519
385 1 11 . 1 1 2 2 ASN H H 2 8.681 8.681 8.526 0.155 25519
386 1 11 . 1 1 3 3 HIS N N 3 119.590 119.590 116.894 2.696 25519
387 1 11 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.702 -0.095 25519
388 1 11 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.426 0.208 25519
389 1 11 . 1 1 3 3 HIS CB C 3 28.993 28.993 31.170 -2.177 25519
390 1 11 . 1 1 3 3 HIS H H 3 8.584 8.584 7.655 0.929 25519
391 1 11 . 1 1 4 4 TRP N N 4 122.380 122.380 126.493 -4.113 25519
392 1 11 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.483 0.184 25519
393 1 11 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.164 -0.988 25519
394 1 11 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.981 -0.033 25519
395 1 11 . 1 1 4 4 TRP H H 4 8.171 8.171 8.611 -0.440 25519
396 1 11 . 1 1 5 5 ALA N N 5 125.787 125.787 121.732 4.055 25519
397 1 11 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.611 -0.297 25519
398 1 11 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.417 0.819 25519
399 1 11 . 1 1 5 5 ALA CB C 5 19.605 19.605 18.745 0.860 25519
400 1 11 . 1 1 5 5 ALA H H 5 8.271 8.271 8.181 0.090 25519
401 1 11 . 1 1 6 6 VAL N N 6 119.815 119.815 121.714 -1.899 25519
402 1 11 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.621 0.369 25519
403 1 11 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.000 -1.056 25519
404 1 11 . 1 1 6 6 VAL CB C 6 32.564 32.564 31.872 0.692 25519
405 1 11 . 1 1 6 6 VAL H H 6 8.133 8.133 8.774 -0.641 25519
406 1 11 . 1 1 7 7 GLY N N 7 112.470 112.470 106.441 6.029 25519
407 1 11 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.837 0.280 25519
408 1 11 . 1 1 7 7 GLY H H 7 8.546 8.546 7.790 0.756 25519
409 1 11 . 1 1 8 8 HIS N N 8 118.586 118.586 122.379 -3.793 25519
410 1 11 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.984 -0.367 25519
411 1 11 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.202 0.245 25519
412 1 11 . 1 1 8 8 HIS CB C 8 29.234 29.234 27.922 1.312 25519
413 1 11 . 1 1 8 8 HIS H H 8 8.316 8.316 8.259 0.057 25519
414 1 11 . 1 1 9 9 LEU N N 9 123.950 123.950 120.613 3.337 25519
415 1 11 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.448 -0.158 25519
416 1 11 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.898 0.498 25519
417 1 11 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.680 -0.483 25519
418 1 11 . 1 1 9 9 LEU H H 9 8.397 8.397 8.043 0.354 25519
419 1 12 . 1 1 2 2 ASN N N 2 118.375 118.375 122.193 -3.818 25519
420 1 12 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.840 -0.223 25519
421 1 12 . 1 1 2 2 ASN CA C 2 53.095 53.095 53.183 -0.088 25519
422 1 12 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.382 0.603 25519
423 1 12 . 1 1 2 2 ASN H H 2 8.681 8.681 8.341 0.340 25519
424 1 12 . 1 1 3 3 HIS N N 3 119.590 119.590 119.599 -0.009 25519
425 1 12 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.532 0.075 25519
426 1 12 . 1 1 3 3 HIS CA C 3 55.634 55.634 56.848 -1.214 25519
427 1 12 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.965 -1.972 25519
428 1 12 . 1 1 3 3 HIS H H 3 8.584 8.584 8.442 0.142 25519
429 1 12 . 1 1 4 4 TRP N N 4 122.380 122.380 124.582 -2.202 25519
430 1 12 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.589 0.078 25519
431 1 12 . 1 1 4 4 TRP CA C 4 57.176 57.176 57.885 -0.709 25519
432 1 12 . 1 1 4 4 TRP CB C 4 29.948 29.948 30.495 -0.548 25519
433 1 12 . 1 1 4 4 TRP H H 4 8.171 8.171 8.359 -0.188 25519
434 1 12 . 1 1 5 5 ALA N N 5 125.787 125.787 123.024 2.763 25519
435 1 12 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.787 -0.473 25519
436 1 12 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.804 0.432 25519
437 1 12 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.368 0.237 25519
438 1 12 . 1 1 5 5 ALA H H 5 8.271 8.271 8.058 0.213 25519
439 1 12 . 1 1 6 6 VAL N N 6 119.815 119.815 122.885 -3.070 25519
440 1 12 . 1 1 6 6 VAL HA H 6 3.990 3.990 4.196 -0.206 25519
441 1 12 . 1 1 6 6 VAL CA C 6 62.944 62.944 63.346 -0.402 25519
442 1 12 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.253 0.311 25519
443 1 12 . 1 1 6 6 VAL H H 6 8.133 8.133 8.698 -0.565 25519
444 1 12 . 1 1 7 7 GLY N N 7 112.470 112.470 108.280 4.190 25519
445 1 12 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.927 0.190 25519
446 1 12 . 1 1 7 7 GLY H H 7 8.546 8.546 8.293 0.253 25519
447 1 12 . 1 1 8 8 HIS N N 8 118.586 118.586 121.375 -2.789 25519
448 1 12 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.851 -0.234 25519
449 1 12 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.130 0.317 25519
450 1 12 . 1 1 8 8 HIS CB C 8 29.234 29.234 28.611 0.623 25519
451 1 12 . 1 1 8 8 HIS H H 8 8.316 8.316 8.374 -0.058 25519
452 1 12 . 1 1 9 9 LEU N N 9 123.950 123.950 123.016 0.934 25519
453 1 12 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.568 -0.278 25519
454 1 12 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.307 1.089 25519
455 1 12 . 1 1 9 9 LEU CB C 9 42.197 42.197 43.755 -1.558 25519
456 1 12 . 1 1 9 9 LEU H H 9 8.397 8.397 7.654 0.743 25519
457 1 13 . 1 1 2 2 ASN N N 2 118.375 118.375 121.333 -2.958 25519
458 1 13 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.950 -0.333 25519
459 1 13 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.556 0.539 25519
460 1 13 . 1 1 2 2 ASN CB C 2 38.985 38.985 39.883 -0.898 25519
461 1 13 . 1 1 2 2 ASN H H 2 8.681 8.681 8.330 0.351 25519
462 1 13 . 1 1 3 3 HIS N N 3 119.590 119.590 121.946 -2.356 25519
463 1 13 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.732 -0.125 25519
464 1 13 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.495 0.139 25519
465 1 13 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.613 -1.619 25519
466 1 13 . 1 1 3 3 HIS H H 3 8.584 8.584 8.637 -0.053 25519
467 1 13 . 1 1 4 4 TRP N N 4 122.380 122.380 127.071 -4.691 25519
468 1 13 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.427 0.240 25519
469 1 13 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.427 -1.251 25519
470 1 13 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.968 -0.020 25519
471 1 13 . 1 1 4 4 TRP H H 4 8.171 8.171 8.471 -0.300 25519
472 1 13 . 1 1 5 5 ALA N N 5 125.787 125.787 119.863 5.924 25519
473 1 13 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.542 -0.228 25519
474 1 13 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.194 1.042 25519
475 1 13 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.180 0.425 25519
476 1 13 . 1 1 5 5 ALA H H 5 8.271 8.271 7.964 0.307 25519
477 1 13 . 1 1 6 6 VAL N N 6 119.815 119.815 121.253 -1.438 25519
478 1 13 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.738 0.252 25519
479 1 13 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.398 -1.454 25519
480 1 13 . 1 1 6 6 VAL CB C 6 32.564 32.564 31.922 0.642 25519
481 1 13 . 1 1 6 6 VAL H H 6 8.133 8.133 8.711 -0.578 25519
482 1 13 . 1 1 7 7 GLY N N 7 112.470 112.470 106.783 5.687 25519
483 1 13 . 1 1 7 7 GLY CA C 7 45.117 45.117 45.126 -0.009 25519
484 1 13 . 1 1 7 7 GLY H H 7 8.546 8.546 8.239 0.307 25519
485 1 13 . 1 1 8 8 HIS N N 8 118.586 118.586 119.448 -0.862 25519
486 1 13 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.810 -0.193 25519
487 1 13 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.285 0.162 25519
488 1 13 . 1 1 8 8 HIS CB C 8 29.234 29.234 29.478 -0.244 25519
489 1 13 . 1 1 8 8 HIS H H 8 8.316 8.316 8.156 0.160 25519
490 1 13 . 1 1 9 9 LEU N N 9 123.950 123.950 122.964 0.986 25519
491 1 13 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.523 -0.233 25519
492 1 13 . 1 1 9 9 LEU CA C 9 55.396 55.396 53.837 1.559 25519
493 1 13 . 1 1 9 9 LEU CB C 9 42.197 42.197 41.885 0.312 25519
494 1 13 . 1 1 9 9 LEU H H 9 8.397 8.397 7.821 0.576 25519
495 1 14 . 1 1 2 2 ASN N N 2 118.375 118.375 117.539 0.836 25519
496 1 14 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.627 -0.010 25519
497 1 14 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.703 0.392 25519
498 1 14 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.669 0.316 25519
499 1 14 . 1 1 2 2 ASN H H 2 8.681 8.681 8.407 0.274 25519
500 1 14 . 1 1 3 3 HIS N N 3 119.590 119.590 119.762 -0.172 25519
501 1 14 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.511 0.096 25519
502 1 14 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.440 0.194 25519
503 1 14 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.305 -1.312 25519
504 1 14 . 1 1 3 3 HIS H H 3 8.584 8.584 7.917 0.667 25519
505 1 14 . 1 1 4 4 TRP N N 4 122.380 122.380 121.888 0.492 25519
506 1 14 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.528 0.139 25519
507 1 14 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.081 -0.905 25519
508 1 14 . 1 1 4 4 TRP CB C 4 29.948 29.948 30.062 -0.114 25519
509 1 14 . 1 1 4 4 TRP H H 4 8.171 8.171 8.294 -0.123 25519
510 1 14 . 1 1 5 5 ALA N N 5 125.787 125.787 120.881 4.906 25519
511 1 14 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.689 -0.375 25519
512 1 14 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.870 0.366 25519
513 1 14 . 1 1 5 5 ALA CB C 5 19.605 19.605 20.011 -0.406 25519
514 1 14 . 1 1 5 5 ALA H H 5 8.271 8.271 8.043 0.228 25519
515 1 14 . 1 1 6 6 VAL N N 6 119.815 119.815 121.971 -2.156 25519
516 1 14 . 1 1 6 6 VAL HA H 6 3.990 3.990 4.016 -0.026 25519
517 1 14 . 1 1 6 6 VAL CA C 6 62.944 62.944 62.017 0.928 25519
518 1 14 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.238 0.326 25519
519 1 14 . 1 1 6 6 VAL H H 6 8.133 8.133 9.206 -1.073 25519
520 1 14 . 1 1 7 7 GLY N N 7 112.470 112.470 108.350 4.120 25519
521 1 14 . 1 1 7 7 GLY CA C 7 45.117 45.117 45.068 0.049 25519
522 1 14 . 1 1 7 7 GLY H H 7 8.546 8.546 8.335 0.211 25519
523 1 14 . 1 1 8 8 HIS N N 8 118.586 118.586 118.723 -0.137 25519
524 1 14 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.772 -0.155 25519
525 1 14 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.221 0.226 25519
526 1 14 . 1 1 8 8 HIS CB C 8 29.234 29.234 29.835 -0.601 25519
527 1 14 . 1 1 8 8 HIS H H 8 8.316 8.316 8.356 -0.040 25519
528 1 14 . 1 1 9 9 LEU N N 9 123.950 123.950 122.664 1.286 25519
529 1 14 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.547 -0.257 25519
530 1 14 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.919 0.477 25519
531 1 14 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.923 -0.726 25519
532 1 14 . 1 1 9 9 LEU H H 9 8.397 8.397 7.889 0.508 25519
533 1 15 . 1 1 2 2 ASN N N 2 118.375 118.375 120.089 -1.714 25519
534 1 15 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.908 -0.291 25519
535 1 15 . 1 1 2 2 ASN CA C 2 53.095 53.095 53.132 -0.037 25519
536 1 15 . 1 1 2 2 ASN CB C 2 38.985 38.985 39.133 -0.148 25519
537 1 15 . 1 1 2 2 ASN H H 2 8.681 8.681 8.228 0.453 25519
538 1 15 . 1 1 3 3 HIS N N 3 119.590 119.590 121.272 -1.682 25519
539 1 15 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.718 -0.111 25519
540 1 15 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.289 0.345 25519
541 1 15 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.819 -0.826 25519
542 1 15 . 1 1 3 3 HIS H H 3 8.584 8.584 8.628 -0.044 25519
543 1 15 . 1 1 4 4 TRP N N 4 122.380 122.380 122.370 0.010 25519
544 1 15 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.416 0.251 25519
545 1 15 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.396 -1.220 25519
546 1 15 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.939 0.009 25519
547 1 15 . 1 1 4 4 TRP H H 4 8.171 8.171 8.016 0.155 25519
548 1 15 . 1 1 5 5 ALA N N 5 125.787 125.787 121.050 4.737 25519
549 1 15 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.637 -0.323 25519
550 1 15 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.485 0.751 25519
551 1 15 . 1 1 5 5 ALA CB C 5 19.605 19.605 18.403 1.202 25519
552 1 15 . 1 1 5 5 ALA H H 5 8.271 8.271 8.112 0.159 25519
553 1 15 . 1 1 6 6 VAL N N 6 119.815 119.815 122.649 -2.834 25519
554 1 15 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.778 0.212 25519
555 1 15 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.223 -1.279 25519
556 1 15 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.258 0.306 25519
557 1 15 . 1 1 6 6 VAL H H 6 8.133 8.133 8.831 -0.698 25519
558 1 15 . 1 1 7 7 GLY N N 7 112.470 112.470 107.741 4.729 25519
559 1 15 . 1 1 7 7 GLY CA C 7 45.117 45.117 45.151 -0.034 25519
560 1 15 . 1 1 7 7 GLY H H 7 8.546 8.546 8.188 0.358 25519
561 1 15 . 1 1 8 8 HIS N N 8 118.586 118.586 117.188 1.398 25519
562 1 15 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.951 -0.334 25519
563 1 15 . 1 1 8 8 HIS CA C 8 55.447 55.447 54.840 0.607 25519
564 1 15 . 1 1 8 8 HIS CB C 8 29.234 29.234 29.023 0.211 25519
565 1 15 . 1 1 8 8 HIS H H 8 8.316 8.316 7.915 0.401 25519
566 1 15 . 1 1 9 9 LEU N N 9 123.950 123.950 118.959 4.991 25519
567 1 15 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.130 0.160 25519
568 1 15 . 1 1 9 9 LEU CA C 9 55.396 55.396 56.100 -0.704 25519
569 1 15 . 1 1 9 9 LEU CB C 9 42.197 42.197 41.740 0.456 25519
570 1 15 . 1 1 9 9 LEU H H 9 8.397 8.397 8.377 0.020 25519
571 1 16 . 1 1 2 2 ASN N N 2 118.375 118.375 118.822 -0.447 25519
572 1 16 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.699 -0.082 25519
573 1 16 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.775 0.320 25519
574 1 16 . 1 1 2 2 ASN CB C 2 38.985 38.985 39.495 -0.510 25519
575 1 16 . 1 1 2 2 ASN H H 2 8.681 8.681 8.202 0.479 25519
576 1 16 . 1 1 3 3 HIS N N 3 119.590 119.590 119.907 -0.317 25519
577 1 16 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.554 0.053 25519
578 1 16 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.435 0.199 25519
579 1 16 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.285 -1.292 25519
580 1 16 . 1 1 3 3 HIS H H 3 8.584 8.584 8.109 0.475 25519
581 1 16 . 1 1 4 4 TRP N N 4 122.380 122.380 127.283 -4.903 25519
582 1 16 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.344 0.323 25519
583 1 16 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.746 -1.571 25519
584 1 16 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.947 0.001 25519
585 1 16 . 1 1 4 4 TRP H H 4 8.171 8.171 8.737 -0.566 25519
586 1 16 . 1 1 5 5 ALA N N 5 125.787 125.787 121.050 4.737 25519
587 1 16 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.775 -0.461 25519
588 1 16 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.235 1.001 25519
589 1 16 . 1 1 5 5 ALA CB C 5 19.605 19.605 18.951 0.654 25519
590 1 16 . 1 1 5 5 ALA H H 5 8.271 8.271 8.187 0.084 25519
591 1 16 . 1 1 6 6 VAL N N 6 119.815 119.815 122.005 -2.190 25519
592 1 16 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.731 0.259 25519
593 1 16 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.168 -1.224 25519
594 1 16 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.107 0.457 25519
595 1 16 . 1 1 6 6 VAL H H 6 8.133 8.133 8.788 -0.655 25519
596 1 16 . 1 1 7 7 GLY N N 7 112.470 112.470 105.429 7.041 25519
597 1 16 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.772 0.345 25519
598 1 16 . 1 1 7 7 GLY H H 7 8.546 8.546 8.045 0.501 25519
599 1 16 . 1 1 8 8 HIS N N 8 118.586 118.586 119.512 -0.926 25519
600 1 16 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.656 -0.039 25519
601 1 16 . 1 1 8 8 HIS CA C 8 55.447 55.447 54.289 1.158 25519
602 1 16 . 1 1 8 8 HIS CB C 8 29.234 29.234 27.753 1.481 25519
603 1 16 . 1 1 8 8 HIS H H 8 8.316 8.316 8.237 0.079 25519
604 1 16 . 1 1 9 9 LEU N N 9 123.950 123.950 123.640 0.310 25519
605 1 16 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.626 -0.336 25519
606 1 16 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.220 1.176 25519
607 1 16 . 1 1 9 9 LEU CB C 9 42.197 42.197 41.777 0.420 25519
608 1 16 . 1 1 9 9 LEU H H 9 8.397 8.397 7.671 0.726 25519
609 1 17 . 1 1 2 2 ASN N N 2 118.375 118.375 120.037 -1.662 25519
610 1 17 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.800 -0.183 25519
611 1 17 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.739 0.356 25519
612 1 17 . 1 1 2 2 ASN CB C 2 38.985 38.985 39.617 -0.632 25519
613 1 17 . 1 1 2 2 ASN H H 2 8.681 8.681 8.329 0.352 25519
614 1 17 . 1 1 3 3 HIS N N 3 119.590 119.590 121.935 -2.345 25519
615 1 17 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.603 0.004 25519
616 1 17 . 1 1 3 3 HIS CA C 3 55.634 55.634 56.018 -0.384 25519
617 1 17 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.729 -1.736 25519
618 1 17 . 1 1 3 3 HIS H H 3 8.584 8.584 8.513 0.071 25519
619 1 17 . 1 1 4 4 TRP N N 4 122.380 122.380 126.872 -4.492 25519
620 1 17 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.233 0.434 25519
621 1 17 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.920 -1.744 25519
622 1 17 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.651 0.297 25519
623 1 17 . 1 1 4 4 TRP H H 4 8.171 8.171 8.118 0.053 25519
624 1 17 . 1 1 5 5 ALA N N 5 125.787 125.787 119.568 6.219 25519
625 1 17 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.599 -0.285 25519
626 1 17 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.232 1.004 25519
627 1 17 . 1 1 5 5 ALA CB C 5 19.605 19.605 18.638 0.967 25519
628 1 17 . 1 1 5 5 ALA H H 5 8.271 8.271 7.919 0.352 25519
629 1 17 . 1 1 6 6 VAL N N 6 119.815 119.815 121.859 -2.044 25519
630 1 17 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.918 0.072 25519
631 1 17 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.527 -1.583 25519
632 1 17 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.051 0.513 25519
633 1 17 . 1 1 6 6 VAL H H 6 8.133 8.133 8.657 -0.524 25519
634 1 17 . 1 1 7 7 GLY N N 7 112.470 112.470 106.027 6.443 25519
635 1 17 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.985 0.132 25519
636 1 17 . 1 1 7 7 GLY H H 7 8.546 8.546 7.878 0.668 25519
637 1 17 . 1 1 8 8 HIS N N 8 118.586 118.586 122.393 -3.807 25519
638 1 17 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.967 -0.350 25519
639 1 17 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.100 0.347 25519
640 1 17 . 1 1 8 8 HIS CB C 8 29.234 29.234 28.500 0.734 25519
641 1 17 . 1 1 8 8 HIS H H 8 8.316 8.316 8.479 -0.163 25519
642 1 17 . 1 1 9 9 LEU N N 9 123.950 123.950 121.905 2.045 25519
643 1 17 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.681 -0.391 25519
644 1 17 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.566 0.830 25519
645 1 17 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.124 0.073 25519
646 1 17 . 1 1 9 9 LEU H H 9 8.397 8.397 8.511 -0.114 25519
647 1 18 . 1 1 2 2 ASN N N 2 118.375 118.375 117.325 1.050 25519
648 1 18 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.442 0.175 25519
649 1 18 . 1 1 2 2 ASN CA C 2 53.095 53.095 53.408 -0.313 25519
650 1 18 . 1 1 2 2 ASN CB C 2 38.985 38.985 37.875 1.110 25519
651 1 18 . 1 1 2 2 ASN H H 2 8.681 8.681 8.314 0.367 25519
652 1 18 . 1 1 3 3 HIS N N 3 119.590 119.590 117.199 2.391 25519
653 1 18 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.493 0.114 25519
654 1 18 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.905 -0.271 25519
655 1 18 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.695 -1.702 25519
656 1 18 . 1 1 3 3 HIS H H 3 8.584 8.584 8.025 0.559 25519
657 1 18 . 1 1 4 4 TRP N N 4 122.380 122.380 126.748 -4.368 25519
658 1 18 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.199 0.468 25519
659 1 18 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.962 -1.786 25519
660 1 18 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.592 0.356 25519
661 1 18 . 1 1 4 4 TRP H H 4 8.171 8.171 8.300 -0.129 25519
662 1 18 . 1 1 5 5 ALA N N 5 125.787 125.787 120.190 5.597 25519
663 1 18 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.455 -0.141 25519
664 1 18 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.087 1.149 25519
665 1 18 . 1 1 5 5 ALA CB C 5 19.605 19.605 18.225 1.380 25519
666 1 18 . 1 1 5 5 ALA H H 5 8.271 8.271 7.374 0.897 25519
667 1 18 . 1 1 6 6 VAL N N 6 119.815 119.815 121.215 -1.400 25519
668 1 18 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.952 0.038 25519
669 1 18 . 1 1 6 6 VAL CA C 6 62.944 62.944 64.531 -1.587 25519
670 1 18 . 1 1 6 6 VAL CB C 6 32.564 32.564 31.943 0.621 25519
671 1 18 . 1 1 6 6 VAL H H 6 8.133 8.133 8.623 -0.490 25519
672 1 18 . 1 1 7 7 GLY N N 7 112.470 112.470 106.883 5.587 25519
673 1 18 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.865 0.252 25519
674 1 18 . 1 1 7 7 GLY H H 7 8.546 8.546 8.005 0.541 25519
675 1 18 . 1 1 8 8 HIS N N 8 118.586 118.586 119.054 -0.468 25519
676 1 18 . 1 1 8 8 HIS HA H 8 4.617 4.617 5.078 -0.461 25519
677 1 18 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.403 0.044 25519
678 1 18 . 1 1 8 8 HIS CB C 8 29.234 29.234 31.198 -1.964 25519
679 1 18 . 1 1 8 8 HIS H H 8 8.316 8.316 7.991 0.325 25519
680 1 18 . 1 1 9 9 LEU N N 9 123.950 123.950 120.780 3.170 25519
681 1 18 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.539 -0.249 25519
682 1 18 . 1 1 9 9 LEU CA C 9 55.396 55.396 55.827 -0.431 25519
683 1 18 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.563 -0.366 25519
684 1 18 . 1 1 9 9 LEU H H 9 8.397 8.397 8.362 0.035 25519
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 8 4.151 0.259 4.428 25519
2 1 1 "Average Difference" HA 9 0.210 0.051 0.216 25519
3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25519
4 1 1 "Average Difference" CA 8 0.798 -0.108 0.845 25519
5 1 1 "Average Difference" CB 7 0.664 0.304 0.637 25519
6 1 1 "Average Difference" HN 8 0.362 -0.182 0.334 25519
7 1 2 "Average Difference" N 8 3.715 -0.533 3.930 25519
8 1 2 "Average Difference" HA 9 0.196 -0.028 0.206 25519
9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25519
10 1 2 "Average Difference" CA 8 0.705 0.128 0.741 25519
11 1 2 "Average Difference" CB 7 0.985 -0.034 1.063 25519
12 1 2 "Average Difference" HN 8 0.443 -0.078 0.466 25519
13 1 3 "Average Difference" N 8 3.438 -1.450 3.333 25519
14 1 3 "Average Difference" HA 9 0.243 0.054 0.251 25519
15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25519
16 1 3 "Average Difference" CA 8 0.567 -0.111 0.595 25519
17 1 3 "Average Difference" CB 7 0.724 0.245 0.735 25519
18 1 3 "Average Difference" HN 8 0.495 -0.131 0.510 25519
19 1 4 "Average Difference" N 8 3.342 -0.530 3.528 25519
20 1 4 "Average Difference" HA 9 0.205 0.045 0.212 25519
21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25519
22 1 4 "Average Difference" CA 8 0.898 -0.050 0.959 25519
23 1 4 "Average Difference" CB 7 0.633 -0.006 0.684 25519
24 1 4 "Average Difference" HN 8 0.355 -0.111 0.360 25519
25 1 5 "Average Difference" N 8 3.293 -0.614 3.458 25519
26 1 5 "Average Difference" HA 9 0.217 0.069 0.218 25519
27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25519
28 1 5 "Average Difference" CA 8 0.695 0.067 0.739 25519
29 1 5 "Average Difference" CB 7 0.686 -0.119 0.730 25519
30 1 5 "Average Difference" HN 8 0.355 -0.153 0.342 25519
31 1 6 "Average Difference" N 8 3.608 -1.250 3.618 25519
32 1 6 "Average Difference" HA 9 0.277 0.049 0.289 25519
33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25519
34 1 6 "Average Difference" CA 8 0.970 0.021 1.037 25519
35 1 6 "Average Difference" CB 7 0.935 -0.315 0.950 25519
36 1 6 "Average Difference" HN 8 0.382 -0.168 0.367 25519
37 1 7 "Average Difference" N 8 3.273 -0.093 3.498 25519
38 1 7 "Average Difference" HA 9 0.190 -0.015 0.201 25519
39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25519
40 1 7 "Average Difference" CA 8 0.734 0.050 0.783 25519
41 1 7 "Average Difference" CB 7 0.474 -0.175 0.476 25519
42 1 7 "Average Difference" HN 8 0.458 -0.232 0.422 25519
43 1 8 "Average Difference" N 8 4.685 -1.072 4.876 25519
44 1 8 "Average Difference" HA 9 0.208 -0.074 0.206 25519
45 1 8 "Average Difference" C 0 0.000 0.000 0.000 25519
46 1 8 "Average Difference" CA 8 0.894 0.198 0.932 25519
47 1 8 "Average Difference" CB 7 0.500 -0.279 0.449 25519
48 1 8 "Average Difference" HN 8 0.539 -0.225 0.524 25519
49 1 9 "Average Difference" N 8 3.006 -0.895 3.068 25519
50 1 9 "Average Difference" HA 9 0.168 0.051 0.170 25519
51 1 9 "Average Difference" C 0 0.000 0.000 0.000 25519
52 1 9 "Average Difference" CA 8 0.642 -0.001 0.686 25519
53 1 9 "Average Difference" CB 7 0.930 0.253 0.967 25519
54 1 9 "Average Difference" HN 8 0.433 -0.223 0.397 25519
55 1 10 "Average Difference" N 8 3.476 -0.477 3.681 25519
56 1 10 "Average Difference" HA 9 0.199 -0.021 0.210 25519
57 1 10 "Average Difference" C 0 0.000 0.000 0.000 25519
58 1 10 "Average Difference" CA 8 0.669 -0.030 0.714 25519
59 1 10 "Average Difference" CB 7 0.684 -0.144 0.723 25519
60 1 10 "Average Difference" HN 8 0.345 -0.059 0.363 25519
61 1 11 "Average Difference" N 8 3.669 -0.633 3.863 25519
62 1 11 "Average Difference" HA 9 0.269 -0.050 0.280 25519
63 1 11 "Average Difference" C 0 0.000 0.000 0.000 25519
64 1 11 "Average Difference" CA 8 0.689 0.097 0.729 25519
65 1 11 "Average Difference" CB 7 1.070 -0.069 1.153 25519
66 1 11 "Average Difference" HN 8 0.524 -0.158 0.535 25519
67 1 12 "Average Difference" N 8 2.799 0.500 2.945 25519
68 1 12 "Average Difference" HA 9 0.243 0.098 0.236 25519
69 1 12 "Average Difference" C 0 0.000 0.000 0.000 25519
70 1 12 "Average Difference" CA 8 0.676 0.048 0.721 25519
71 1 12 "Average Difference" CB 7 1.036 0.329 1.061 25519
72 1 12 "Average Difference" HN 8 0.380 -0.110 0.389 25519
73 1 13 "Average Difference" N 8 3.666 -0.037 3.919 25519
74 1 13 "Average Difference" HA 9 0.215 0.045 0.223 25519
75 1 13 "Average Difference" C 0 0.000 0.000 0.000 25519
76 1 13 "Average Difference" CA 8 0.970 -0.091 1.033 25519
77 1 13 "Average Difference" CB 7 0.773 0.200 0.806 25519
78 1 13 "Average Difference" HN 8 0.370 -0.096 0.382 25519
79 1 14 "Average Difference" N 8 2.458 -1.147 2.324 25519
80 1 14 "Average Difference" HA 9 0.211 0.006 0.224 25519
81 1 14 "Average Difference" C 0 0.000 0.000 0.000 25519
82 1 14 "Average Difference" CA 8 0.534 -0.216 0.523 25519
83 1 14 "Average Difference" CB 7 0.654 0.359 0.590 25519
84 1 14 "Average Difference" HN 8 0.505 -0.081 0.533 25519
85 1 15 "Average Difference" N 8 3.269 -1.204 3.248 25519
86 1 15 "Average Difference" HA 9 0.223 0.048 0.231 25519
87 1 15 "Average Difference" C 0 0.000 0.000 0.000 25519
88 1 15 "Average Difference" CA 8 0.764 0.196 0.790 25519
89 1 15 "Average Difference" CB 7 0.597 -0.173 0.617 25519
90 1 15 "Average Difference" HN 8 0.359 -0.100 0.369 25519
91 1 16 "Average Difference" N 8 3.573 -0.413 3.794 25519
92 1 16 "Average Difference" HA 9 0.248 -0.001 0.263 25519
93 1 16 "Average Difference" C 0 0.000 0.000 0.000 25519
94 1 16 "Average Difference" CA 8 0.997 -0.176 1.049 25519
95 1 16 "Average Difference" CB 7 0.840 -0.173 0.888 25519
96 1 16 "Average Difference" HN 8 0.499 -0.140 0.512 25519
97 1 17 "Average Difference" N 8 4.054 -0.045 4.334 25519
98 1 17 "Average Difference" HA 9 0.258 0.097 0.254 25519
99 1 17 "Average Difference" C 0 0.000 0.000 0.000 25519
100 1 17 "Average Difference" CA 8 0.978 0.130 1.036 25519
101 1 17 "Average Difference" CB 7 0.865 -0.031 0.934 25519
102 1 17 "Average Difference" HN 8 0.356 -0.087 0.369 25519
103 1 18 "Average Difference" N 8 3.547 -1.445 3.463 25519
104 1 18 "Average Difference" HA 9 0.258 -0.025 0.272 25519
105 1 18 "Average Difference" C 0 0.000 0.000 0.000 25519
106 1 18 "Average Difference" CA 8 0.965 0.368 0.954 25519
107 1 18 "Average Difference" CB 7 1.227 0.081 1.322 25519
108 1 18 "Average Difference" HN 8 0.488 -0.263 0.440 25519
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 25519
_Entity_delta_chem_shifts.ID 2
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Entity_delta_chem_shifts_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Corrected_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entry_ID
1 1 . 1 1 2 2 ASN N N 2 118.375 118.375 119.196 -0.821 25519
2 1 . 1 1 2 2 ASN HA H 2 4.617 4.617 4.681 -0.064 25519
3 1 . 1 1 2 2 ASN CA C 2 53.095 53.095 52.970 0.125 25519
4 1 . 1 1 2 2 ASN CB C 2 38.985 38.985 38.784 0.201 25519
5 1 . 1 1 2 2 ASN H H 2 8.681 8.681 8.358 0.323 25519
6 1 . 1 1 3 3 HIS N N 3 119.590 119.590 119.502 0.088 25519
7 1 . 1 1 3 3 HIS HA H 3 4.607 4.607 4.609 -0.002 25519
8 1 . 1 1 3 3 HIS CA C 3 55.634 55.634 55.541 0.093 25519
9 1 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.982 -0.989 25519
10 1 . 1 1 3 3 HIS H H 3 8.584 8.584 8.158 0.426 25519
11 1 . 1 1 4 4 TRP N N 4 122.380 122.380 125.413 -3.033 25519
12 1 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.417 0.250 25519
13 1 . 1 1 4 4 TRP CA C 4 57.176 57.176 58.388 -1.212 25519
14 1 . 1 1 4 4 TRP CB C 4 29.948 29.948 29.973 -0.025 25519
15 1 . 1 1 4 4 TRP H H 4 8.171 8.171 8.341 -0.170 25519
16 1 . 1 1 5 5 ALA N N 5 125.787 125.787 120.646 5.141 25519
17 1 . 1 1 5 5 ALA HA H 5 4.314 4.314 4.644 -0.330 25519
18 1 . 1 1 5 5 ALA CA C 5 52.236 52.236 51.559 0.677 25519
19 1 . 1 1 5 5 ALA CB C 5 19.605 19.605 19.115 0.490 25519
20 1 . 1 1 5 5 ALA H H 5 8.271 8.271 8.021 0.250 25519
21 1 . 1 1 6 6 VAL N N 6 119.815 119.815 122.016 -2.201 25519
22 1 . 1 1 6 6 VAL HA H 6 3.990 3.990 3.862 0.128 25519
23 1 . 1 1 6 6 VAL CA C 6 62.944 62.944 63.942 -0.997 25519
24 1 . 1 1 6 6 VAL CB C 6 32.564 32.564 32.058 0.506 25519
25 1 . 1 1 6 6 VAL H H 6 8.133 8.133 8.728 -0.595 25519
26 1 . 1 1 7 7 GLY N N 7 112.470 112.470 106.880 5.590 25519
27 1 . 1 1 7 7 GLY CA C 7 45.117 45.117 44.909 0.209 25519
28 1 . 1 1 7 7 GLY H H 7 8.546 8.546 8.097 0.449 25519
29 1 . 1 1 8 8 HIS N N 8 118.586 118.586 120.491 -1.905 25519
30 1 . 1 1 8 8 HIS HA H 8 4.617 4.617 4.854 -0.237 25519
31 1 . 1 1 8 8 HIS CA C 8 55.447 55.447 55.182 0.265 25519
32 1 . 1 1 8 8 HIS CB C 8 29.234 29.234 29.244 -0.010 25519
33 1 . 1 1 8 8 HIS H H 8 8.316 8.316 8.286 0.030 25519
34 1 . 1 1 9 9 LEU N N 9 123.950 123.950 121.886 2.064 25519
35 1 . 1 1 9 9 LEU HA H 9 4.290 4.290 4.475 -0.185 25519
36 1 . 1 1 9 9 LEU CA C 9 55.396 55.396 54.787 0.609 25519
37 1 . 1 1 9 9 LEU CB C 9 42.197 42.197 42.467 -0.270 25519
38 1 . 1 1 9 9 LEU H H 9 8.397 8.397 7.955 0.442 25519
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