Residue MD from NMR data From unrestrained MD   HFA Water Water   Φ φ Φ φ Φ φ Arg   -134   -137   162 Gly 169 -137 -179 -159 -163 -169 Pro -50 163 -76 -85 -72 -167 Gly 109 -156 -150 -135 -178 172 Arg -78 -173 -147 -172 -177 -160 Ala -83 -131 -148 -129 -174 -119 Phe -80 -164 -143 -132 -118 114 Val -85 179 -151 178 -132 146 Thr 62 -140 -151 -140 -153 136 Ile -84   -146   -115

Table 1: Observed dihedral angles of fragment 318-327 residue in water and HFA obtained from restrained and unrestrained MD.

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