============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 17 1.000 -27.776 75.348 66.320 -99.200 -91.000 PHE 27 1.000 -14.691 60.505 47.163 -99.200 -91.000 PHE 29 1.000 -19.893 63.185 48.548 -99.200 -91.000 PHE 32 1.000 -16.367 55.357 46.241 -99.200 -91.000 TRP 36 1.040 -19.409 63.345 59.599 -99.200 -91.000 TRP6 36 1.020 -17.989 65.161 59.373 -99.200 -91.000 HIS 39 0.900 -7.382 61.250 67.673 -99.200 -91.000 TRP 47 1.040 -19.058 54.609 62.707 -99.200 -91.000 TRP6 47 1.020 -21.021 53.588 63.508 -99.200 -91.000 TYR 57 0.840 -29.910 51.320 52.810 -99.200 -91.000 TYR 59 0.840 -25.962 51.839 58.141 -99.200 -91.000 TYR 60 0.840 -27.399 58.890 62.958 -99.200 -91.000 PHE 68 1.000 -23.505 64.297 67.760 -99.200 -91.000 PHE 80 1.000 -23.943 69.546 54.315 -99.200 -91.000 TYR 94 0.840 -16.842 65.345 66.276 -99.200 -91.000 TYR 95 0.840 -9.242 62.768 62.221 -99.200 -91.000 TYR 102 0.840 -17.356 50.508 43.565 -99.200 -91.000 PHE 107 1.000 -13.929 54.330 58.681 -99.200 -91.000 TYR 109 0.840 -8.840 56.998 49.650 -99.200 -91.000 TRP 110 1.040 -8.785 57.842 58.038 -99.200 -91.000 TRP6 110 1.020 -9.846 57.973 60.119 -99.200 -91.000 TYR 129 0.840 0.846 84.093 88.635 -99.200 -91.000 TYR 152 0.840 -4.252 78.549 79.044 -99.200 -91.000 PHE 153 1.000 -12.604 77.558 77.955 -99.200 -91.000 TRP 161 1.040 11.185 79.642 77.621 -99.200 -91.000 TRP6 161 1.020 10.936 80.422 79.793 -99.200 -91.000 HIS 171 0.900 12.146 69.683 78.828 -99.200 -91.000 PHE 173 1.000 6.918 70.193 81.622 -99.200 -91.000 TYR 182 0.840 -7.494 74.159 78.818 -99.200 -91.000 TRP 195 1.040 18.246 84.629 84.814 -99.200 -91.000 TRP6 195 1.020 18.247 84.020 87.083 -99.200 -91.000 HIS 206 0.900 -6.104 83.201 76.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1frgH1 GLU 218 HA 0.01 -0.08 0.19 -0.75 4.29 3.66 1frgH1 GLU 218 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 1frgH1 GLU 218 HB3 0.03 -0.05 0.05 -0.04 1.99 1.97 1frgH1 GLU 218 HG2 0.04 0.14 -0.22 -0.04 2.34 2.26 1frgH1 GLU 218 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.28 1frgH1 VAL 219 H -0.06 -0.03 0.09 -0.55 8.24 7.69 1frgH1 VAL 219 HA 0.06 0.27 0.53 -0.75 4.13 4.24 1frgH1 VAL 219 HB -0.37 -0.06 0.10 -0.04 2.12 1.75 1frgH1 VAL 219 HG13 -0.53 -0.03 -0.20 -0.04 0.97 0.17 1frgH1 VAL 219 HG23 -0.57 -0.02 -0.04 -0.04 0.95 0.28 1frgH1 LEU 220 H 0.12 0.56 0.36 -0.55 8.37 8.86 1frgH1 LEU 220 HA 0.07 0.19 0.87 -0.75 4.35 4.72 1frgH1 LEU 220 HB2 0.03 0.12 -0.15 -0.04 1.64 1.60 1frgH1 LEU 220 HB3 0.03 -0.12 0.11 -0.04 1.64 1.62 1frgH1 LEU 220 HG 0.05 -0.03 0.03 -0.04 1.64 1.65 1frgH1 LEU 220 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 1frgH1 LEU 220 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1frgH1 LEU 221 H 0.08 0.33 0.14 -0.55 8.37 8.37 1frgH1 LEU 221 HA 0.04 0.20 0.60 -0.75 4.35 4.43 1frgH1 LEU 221 HB2 0.07 -0.01 -0.07 -0.04 1.64 1.59 1frgH1 LEU 221 HB3 0.00 -0.08 -0.10 -0.04 1.64 1.42 1frgH1 LEU 221 HG 0.09 0.00 -0.55 -0.04 1.64 1.14 1frgH1 LEU 221 HD13 0.00 -0.02 -0.42 -0.04 0.93 0.44 1frgH1 LEU 221 HD23 0.21 0.11 -0.20 -0.04 0.89 0.97 1frgH1 VAL 222 H 0.00 0.21 0.21 -0.55 8.24 8.11 1frgH1 VAL 222 HA 0.06 0.02 1.01 -0.75 4.13 4.46 1frgH1 VAL 222 HB 0.00 0.05 0.20 -0.04 2.12 2.34 1frgH1 VAL 222 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 1frgH1 VAL 222 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 1frgH1 GLU 223 H 0.08 0.04 0.23 -0.55 8.60 8.41 1frgH1 GLU 223 HA 0.15 0.36 0.81 -0.75 4.29 4.85 1frgH1 GLU 223 HB2 0.13 0.01 -0.03 -0.04 2.09 2.15 1frgH1 GLU 223 HB3 0.22 0.06 -0.00 -0.04 1.99 2.22 1frgH1 GLU 223 HG2 0.37 0.17 0.03 -0.04 2.34 2.87 1frgH1 GLU 223 HG3 0.16 0.04 0.03 -0.04 2.34 2.53 1frgH1 SER 224 H 0.15 0.57 0.50 -0.55 8.46 9.14 1frgH1 SER 224 HA 0.04 0.13 0.77 -0.75 4.49 4.67 1frgH1 SER 224 HB2 0.06 -0.03 0.01 -0.04 3.95 3.95 1frgH1 SER 224 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 1frgH1 GLY 225 H 0.00 0.22 0.19 -0.55 8.43 8.30 1frgH1 GLY 225 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 1frgH1 GLY 225 HA3 -0.04 0.18 0.75 -0.51 4.01 4.38 1frgH1 GLY 226 H -0.02 -0.02 -0.09 -0.55 8.43 7.75 1frgH1 GLY 226 HA2 -0.11 0.03 0.38 -0.51 4.01 3.80 1frgH1 GLY 226 HA3 -0.04 -0.05 -0.01 -0.51 4.01 3.40 1frgH1 ASP 227 H -0.07 0.26 0.39 -0.55 8.40 8.43 1frgH1 ASP 227 HA -0.03 0.07 0.56 -0.75 4.63 4.48 1frgH1 ASP 227 HB2 -0.06 0.10 -0.41 -0.04 2.71 2.31 1frgH1 ASP 227 HB3 -0.08 0.02 -0.08 -0.04 2.70 2.52 1frgH1 LEU 228 H -0.02 0.17 0.18 -0.55 8.37 8.16 1frgH1 LEU 228 HA 0.03 0.15 0.79 -0.75 4.35 4.56 1frgH1 LEU 228 HB2 0.04 -0.03 0.07 -0.04 1.64 1.68 1frgH1 LEU 228 HB3 0.02 -0.02 0.21 -0.04 1.64 1.81 1frgH1 LEU 228 HG 0.08 -0.00 -0.14 -0.04 1.64 1.54 1frgH1 LEU 228 HD13 0.20 0.03 -0.17 -0.04 0.93 0.95 1frgH1 LEU 228 HD23 0.13 0.00 -0.02 -0.04 0.89 0.95 1frgH1 VAL 229 H 0.02 0.66 0.41 -0.55 8.24 8.78 1frgH1 VAL 229 HA -0.04 0.10 0.80 -0.75 4.13 4.23 1frgH1 VAL 229 HB -0.04 0.08 0.03 -0.04 2.12 2.15 1frgH1 VAL 229 HG13 -0.04 -0.04 -0.31 -0.04 0.97 0.54 1frgH1 VAL 229 HG23 -0.12 -0.02 -0.27 -0.04 0.95 0.50 1frgH1 LYS 230 H -0.02 0.11 0.17 -0.55 8.42 8.13 1frgH1 LYS 230 HA 0.01 0.21 0.45 -0.75 4.32 4.24 1frgH1 LYS 230 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1frgH1 LYS 230 HB3 -0.00 0.02 0.08 -0.04 1.79 1.84 1frgH1 LYS 230 HG2 0.01 0.21 -0.03 -0.04 1.46 1.61 1frgH1 LYS 230 HG3 -0.00 -0.07 0.03 -0.04 1.46 1.38 1frgH1 LYS 230 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.63 1frgH1 LYS 230 HD3 -0.01 0.01 0.03 -0.04 1.68 1.68 1frgH1 LYS 230 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1frgH1 LYS 230 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1frgH1 PRO 231 HA 0.03 0.21 0.31 -0.51 4.44 4.47 1frgH1 PRO 231 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 1frgH1 PRO 231 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.92 1frgH1 PRO 231 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 1frgH1 PRO 231 HG3 -0.01 -0.04 0.05 -0.04 2.03 1.99 1frgH1 PRO 231 HD2 -0.01 0.13 0.08 -0.04 3.68 3.84 1frgH1 PRO 231 HD3 -0.00 -0.04 -0.09 -0.04 3.65 3.48 1frgH1 GLY 232 H 0.04 0.58 0.06 -0.55 8.43 8.55 1frgH1 GLY 232 HA2 0.04 -0.02 0.27 -0.51 4.01 3.78 1frgH1 GLY 232 HA3 0.03 0.13 0.56 -0.51 4.01 4.21 1frgH1 GLY 233 H 0.04 0.45 -0.53 -0.55 8.43 7.84 1frgH1 GLY 233 HA2 0.15 0.04 0.31 -0.51 4.01 3.99 1frgH1 GLY 233 HA3 0.05 0.06 0.35 -0.51 4.01 3.96 1frgH1 PHE 234 H 0.02 0.22 0.24 -0.55 8.34 8.26 1frgH1 PHE 234 HA -0.06 0.26 1.03 -0.75 4.62 5.10 1frgH1 PHE 234 HB2 -0.06 0.17 0.18 -0.04 3.15 3.40 1frgH1 PHE 234 HB3 -0.03 -0.07 -0.04 -0.04 3.06 2.87 1frgH1 PHE 234 HD2 -0.05 -0.03 -0.05 -0.04 7.28 7.11 1frgH1 PHE 234 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.27 1frgH1 PHE 234 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.23 1frgH1 LEU 235 H -0.07 0.68 0.42 -0.55 8.37 8.85 1frgH1 LEU 235 HA -0.30 0.11 0.64 -0.75 4.35 4.04 1frgH1 LEU 235 HB2 -0.20 0.01 -0.25 -0.04 1.64 1.16 1frgH1 LEU 235 HB3 -0.25 -0.04 -0.06 -0.04 1.64 1.24 1frgH1 LEU 235 HG -0.20 0.02 -0.08 -0.04 1.64 1.34 1frgH1 LEU 235 HD13 -0.17 0.03 0.05 -0.04 0.93 0.80 1frgH1 LEU 235 HD23 -0.20 -0.03 -0.03 -0.04 0.89 0.59 1frgH1 LYS 236 H -0.14 0.34 0.17 -0.55 8.42 8.24 1frgH1 LYS 236 HA -0.15 0.26 1.11 -0.75 4.32 4.78 1frgH1 LYS 236 HB2 0.01 -0.02 0.00 -0.04 1.87 1.82 1frgH1 LYS 236 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 1frgH1 LYS 236 HG2 0.07 0.12 -0.27 -0.04 1.46 1.33 1frgH1 LYS 236 HG3 -0.02 -0.06 -0.09 -0.04 1.46 1.25 1frgH1 LYS 236 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 1frgH1 LYS 236 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.55 1frgH1 LYS 236 HE2 -0.18 0.02 -0.15 -0.04 2.99 2.64 1frgH1 LYS 236 HE3 -0.36 -0.02 -0.10 -0.04 2.99 2.47 1frgH1 LEU 237 H -0.26 0.57 0.30 -0.55 8.37 8.44 1frgH1 LEU 237 HA -0.07 0.19 0.90 -0.75 4.35 4.61 1frgH1 LEU 237 HB2 -0.79 -0.08 -0.06 -0.04 1.64 0.67 1frgH1 LEU 237 HB3 -0.20 0.05 0.11 -0.04 1.64 1.55 1frgH1 LEU 237 HG -0.54 0.03 -0.11 -0.04 1.64 0.97 1frgH1 LEU 237 HD13 -0.90 -0.01 -0.12 -0.04 0.93 -0.14 1frgH1 LEU 237 HD23 -0.27 0.00 -0.31 -0.04 0.89 0.27 1frgH1 SER 238 H 0.15 0.59 0.42 -0.55 8.46 9.08 1frgH1 SER 238 HA 0.15 0.27 1.01 -0.75 4.49 5.17 1frgH1 SER 238 HB2 0.09 -0.07 -0.00 -0.04 3.95 3.93 1frgH1 SER 238 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 1frgH1 CYS 239 H -0.02 0.61 0.37 -0.55 8.50 8.91 1frgH1 CYS 239 HA 0.04 0.22 0.59 -0.75 4.58 4.67 1frgH1 CYS 239 HB2 -0.21 -0.04 -0.07 -0.04 2.97 2.61 1frgH1 CYS 239 HB3 -0.15 0.03 -0.07 -0.04 2.97 2.74 1frgH1 ALA 240 H -0.04 0.19 0.25 -0.55 8.40 8.25 1frgH1 ALA 240 HA -0.21 0.31 1.32 -0.75 4.34 5.01 1frgH1 ALA 240 HB3 -0.08 0.01 0.06 -0.04 1.41 1.36 1frgH1 ALA 241 H -0.39 0.57 0.30 -0.55 8.40 8.34 1frgH1 ALA 241 HA -0.02 0.38 0.77 -0.75 4.34 4.72 1frgH1 ALA 241 HB3 -0.35 -0.03 0.02 -0.04 1.41 1.01 1frgH1 SER 242 H -0.00 0.49 0.44 -0.55 8.46 8.85 1frgH1 SER 242 HA -0.12 0.16 1.14 -0.75 4.49 4.93 1frgH1 SER 242 HB2 0.00 0.07 0.08 -0.04 3.95 4.06 1frgH1 SER 242 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 1frgH1 GLY 243 H -0.04 0.13 0.22 -0.55 8.43 8.19 1frgH1 GLY 243 HA2 0.02 -0.01 0.28 -0.51 4.01 3.79 1frgH1 GLY 243 HA3 0.05 0.53 0.06 -0.51 4.01 4.14 1frgH1 PHE 244 H -0.07 0.24 -0.10 -0.55 8.34 7.86 1frgH1 PHE 244 HA -0.00 0.10 0.23 -0.75 4.62 4.19 1frgH1 PHE 244 HB2 -0.11 -0.07 0.02 -0.04 3.15 2.95 1frgH1 PHE 244 HB3 -0.21 0.16 0.01 -0.04 3.06 2.99 1frgH1 PHE 244 HD2 -0.11 0.12 -0.40 -0.04 7.28 6.85 1frgH1 PHE 244 HE2 -0.04 0.09 -0.14 -0.04 7.38 7.25 1frgH1 PHE 244 HZ 0.10 -0.02 -0.15 -0.04 7.32 7.21 1frgH1 THR 245 H 0.34 0.19 0.02 -0.55 8.28 8.29 1frgH1 THR 245 HA 0.08 0.11 0.60 -0.75 4.39 4.43 1frgH1 THR 245 HB 0.29 0.01 0.19 -0.04 4.32 4.76 1frgH1 THR 245 HG23 0.10 -0.04 0.01 -0.04 1.22 1.26 1frgH1 PHE 246 H -0.04 0.41 0.18 -0.55 8.34 8.33 1frgH1 PHE 246 HA -0.33 0.05 0.24 -0.75 4.62 3.84 1frgH1 PHE 246 HB2 -0.40 0.16 0.18 -0.04 3.15 3.05 1frgH1 PHE 246 HB3 -0.13 -0.02 0.22 -0.04 3.06 3.09 1frgH1 PHE 246 HD2 -0.25 0.01 -0.04 -0.04 7.28 6.96 1frgH1 PHE 246 HE2 -0.01 -0.06 -0.24 -0.04 7.38 7.03 1frgH1 PHE 246 HZ -0.04 -0.01 -0.40 -0.04 7.32 6.82 1frgH1 SER 247 H 0.14 0.07 -0.18 -0.55 8.46 7.95 1frgH1 SER 247 HA -0.06 0.11 0.26 -0.75 4.49 4.05 1frgH1 SER 247 HB2 0.03 0.03 -0.10 -0.04 3.95 3.87 1frgH1 SER 247 HB3 0.05 0.02 0.10 -0.04 3.93 4.06 1frgH1 SER 248 H 0.12 0.52 -0.26 -0.55 8.46 8.30 1frgH1 SER 248 HA -0.15 0.09 0.69 -0.75 4.49 4.37 1frgH1 SER 248 HB2 -0.11 0.11 0.12 -0.04 3.95 4.03 1frgH1 SER 248 HB3 -0.40 -0.07 0.15 -0.04 3.93 3.57 1frgH1 PHE 249 H 0.11 0.74 0.01 -0.55 8.34 8.64 1frgH1 PHE 249 HA -0.11 0.12 1.24 -0.75 4.62 5.11 1frgH1 PHE 249 HB2 0.14 0.05 0.06 -0.04 3.15 3.36 1frgH1 PHE 249 HB3 -0.05 0.14 0.08 -0.04 3.06 3.19 1frgH1 PHE 249 HD2 0.10 0.17 0.05 -0.04 7.28 7.57 1frgH1 PHE 249 HE2 0.15 -0.13 -0.00 -0.04 7.38 7.36 1frgH1 PHE 249 HZ 0.23 -0.00 -0.02 -0.04 7.32 7.49 1frgH1 GLY 250 H 0.00 0.05 0.25 -0.55 8.43 8.19 1frgH1 GLY 250 HA2 -0.01 0.13 0.42 -0.51 4.01 4.04 1frgH1 GLY 250 HA3 0.02 -0.04 0.42 -0.51 4.01 3.90 1frgH1 MET 251 H 0.04 0.50 0.32 -0.55 8.47 8.79 1frgH1 MET 251 HA 0.01 0.07 0.87 -0.75 4.52 4.72 1frgH1 MET 251 HB2 0.00 -0.02 0.01 -0.04 2.15 2.11 1frgH1 MET 251 HB3 -0.07 0.02 0.02 -0.04 2.03 1.97 1frgH1 MET 251 HG2 -0.05 0.10 -0.84 -0.04 2.63 1.79 1frgH1 MET 251 HG3 -0.03 -0.02 -0.19 -0.04 2.56 2.27 1frgH1 MET 251 HE3 0.08 -0.01 -0.21 -0.04 2.10 1.91 1frgH1 SER 252 H -0.08 0.64 0.36 -0.55 8.46 8.83 1frgH1 SER 252 HA 0.14 0.20 1.05 -0.75 4.49 5.13 1frgH1 SER 252 HB2 0.10 -0.04 -0.03 -0.04 3.95 3.94 1frgH1 SER 252 HB3 0.36 0.06 0.08 -0.04 3.93 4.39 1frgH1 TRP 253 H 0.21 0.56 0.35 -0.55 7.97 8.54 1frgH1 TRP 253 HA 0.03 0.31 1.01 -0.75 4.62 5.21 1frgH1 TRP 253 HB2 0.05 -0.09 0.14 -0.04 3.23 3.29 1frgH1 TRP 253 HB3 0.16 0.05 -0.04 -0.04 3.23 3.36 1frgH1 TRP 253 HD1 0.05 -0.02 -0.21 -0.04 7.22 6.99 1frgH1 TRP 253 HE1 0.07 0.14 -0.38 -0.04 10.20 9.99 1frgH1 TRP 253 HE3 0.18 0.03 -0.41 -0.04 7.59 7.36 1frgH1 TRP 253 HZ2 0.02 0.05 -0.53 -0.04 7.44 6.94 1frgH1 TRP 253 HZ3 0.08 0.00 -0.27 -0.04 7.13 6.91 1frgH1 TRP 253 HH2 0.02 0.10 -0.50 -0.04 7.19 6.77 1frgH1 VAL 254 H 0.15 0.75 0.31 -0.55 8.24 8.90 1frgH1 VAL 254 HA 0.14 0.10 0.91 -0.75 4.13 4.52 1frgH1 VAL 254 HB 0.07 0.02 0.02 -0.04 2.12 2.19 1frgH1 VAL 254 HG13 0.28 0.02 -0.16 -0.04 0.97 1.07 1frgH1 VAL 254 HG23 -0.65 -0.02 -0.17 -0.04 0.95 0.07 1frgH1 ARG 255 H 0.12 0.72 0.35 -0.55 8.46 9.09 1frgH1 ARG 255 HA -0.19 0.22 0.90 -0.75 4.34 4.52 1frgH1 ARG 255 HB2 -0.34 -0.07 -0.19 -0.04 1.90 1.26 1frgH1 ARG 255 HB3 -0.04 0.01 0.06 -0.04 1.80 1.79 1frgH1 ARG 255 HG2 -0.21 0.02 -0.37 -0.04 1.67 1.07 1frgH1 ARG 255 HG3 -0.96 0.04 -0.25 -0.04 1.67 0.45 1frgH1 ARG 255 HD2 -0.03 -0.06 -0.15 -0.04 3.22 2.94 1frgH1 ARG 255 HD3 -0.01 -0.03 -0.20 -0.04 3.22 2.94 1frgH1 HIS 256 H 0.03 0.66 0.28 -0.55 8.41 8.83 1frgH1 HIS 256 HA 0.09 0.29 1.01 -0.75 4.63 5.27 1frgH1 HIS 256 HB2 0.38 -0.06 -0.06 -0.04 3.26 3.49 1frgH1 HIS 256 HB3 0.09 -0.12 0.22 -0.04 3.20 3.35 1frgH1 HIS 256 HD2 0.07 0.12 -0.18 -0.04 6.97 6.93 1frgH1 HIS 256 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.67 1frgH1 THR 257 H 0.03 0.71 0.10 -0.55 8.28 8.57 1frgH1 THR 257 HA -0.01 0.24 0.44 -0.75 4.39 4.30 1frgH1 THR 257 HB 0.01 0.02 0.02 -0.04 4.32 4.33 1frgH1 THR 257 HG23 0.04 0.06 -0.18 -0.04 1.22 1.10 1frgH1 PRO 258 HA -0.04 0.11 0.42 -0.51 4.44 4.42 1frgH1 PRO 258 HB2 0.02 -0.00 0.08 -0.04 2.28 2.33 1frgH1 PRO 258 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1frgH1 PRO 258 HG2 0.04 0.04 0.01 -0.04 2.03 2.08 1frgH1 PRO 258 HG3 0.03 0.04 -0.02 -0.04 2.03 2.04 1frgH1 PRO 258 HD2 0.02 0.06 0.15 -0.04 3.68 3.87 1frgH1 PRO 258 HD3 0.02 0.38 0.17 -0.04 3.65 4.18 1frgH1 ASP 259 H -0.01 0.11 -0.26 -0.55 8.40 7.69 1frgH1 ASP 259 HA -0.00 0.14 0.34 -0.75 4.63 4.36 1frgH1 ASP 259 HB2 0.01 -0.01 0.17 -0.04 2.71 2.84 1frgH1 ASP 259 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 1frgH1 LYS 260 H -0.11 0.40 -1.01 -0.55 8.42 7.14 1frgH1 LYS 260 HA -0.29 0.11 0.25 -0.75 4.32 3.63 1frgH1 LYS 260 HB2 0.00 0.15 -0.16 -0.04 1.87 1.82 1frgH1 LYS 260 HB3 0.04 -0.06 0.08 -0.04 1.79 1.81 1frgH1 LYS 260 HG2 -0.04 0.00 0.03 -0.04 1.46 1.41 1frgH1 LYS 260 HG3 -0.03 0.08 -0.09 -0.04 1.46 1.39 1frgH1 LYS 260 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1frgH1 LYS 260 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 1frgH1 LYS 260 HE2 0.01 0.00 -0.06 -0.04 2.99 2.91 1frgH1 LYS 260 HE3 0.02 0.04 -0.07 -0.04 2.99 2.93 1frgH1 ARG 261 H 0.01 0.05 -0.78 -0.55 8.46 7.18 1frgH1 ARG 261 HA 0.09 0.03 0.36 -0.75 4.34 4.06 1frgH1 ARG 261 HB2 0.05 -0.11 -0.04 -0.04 1.90 1.75 1frgH1 ARG 261 HB3 0.08 0.09 -0.05 -0.04 1.80 1.88 1frgH1 ARG 261 HG2 0.05 0.01 0.04 -0.04 1.67 1.73 1frgH1 ARG 261 HG3 0.03 0.05 0.01 -0.04 1.67 1.73 1frgH1 ARG 261 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 1frgH1 ARG 261 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 1frgH1 LEU 262 H 0.13 0.12 0.22 -0.55 8.37 8.29 1frgH1 LEU 262 HA 0.24 0.35 1.01 -0.75 4.35 5.20 1frgH1 LEU 262 HB2 0.13 -0.06 0.14 -0.04 1.64 1.81 1frgH1 LEU 262 HB3 0.19 -0.05 -0.04 -0.04 1.64 1.70 1frgH1 LEU 262 HG 0.07 0.07 -0.04 -0.04 1.64 1.71 1frgH1 LEU 262 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1frgH1 LEU 262 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.80 1frgH1 GLU 263 H 0.17 0.64 0.28 -0.55 8.60 9.14 1frgH1 GLU 263 HA 0.17 0.14 0.93 -0.75 4.29 4.79 1frgH1 GLU 263 HB2 0.09 0.00 -0.20 -0.04 2.09 1.94 1frgH1 GLU 263 HB3 0.08 -0.05 -0.07 -0.04 1.99 1.92 1frgH1 GLU 263 HG2 0.08 0.02 -0.07 -0.04 2.34 2.33 1frgH1 GLU 263 HG3 0.12 -0.00 0.03 -0.04 2.34 2.44 1frgH1 TRP 264 H 0.39 0.14 0.11 -0.55 7.97 8.06 1frgH1 TRP 264 HA 0.07 0.05 0.84 -0.75 4.62 4.82 1frgH1 TRP 264 HB2 0.12 0.01 0.09 -0.04 3.23 3.41 1frgH1 TRP 264 HB3 0.10 -0.01 0.13 -0.04 3.23 3.41 1frgH1 TRP 264 HD1 0.09 -0.00 -0.06 -0.04 7.22 7.21 1frgH1 TRP 264 HE1 0.13 0.01 -0.31 -0.04 10.20 9.99 1frgH1 TRP 264 HE3 0.09 -0.02 -0.11 -0.04 7.59 7.51 1frgH1 TRP 264 HZ2 0.10 -0.05 -0.26 -0.04 7.44 7.20 1frgH1 TRP 264 HZ3 0.09 0.01 -0.20 -0.04 7.13 6.99 1frgH1 TRP 264 HH2 0.13 -0.03 -0.32 -0.04 7.19 6.93 1frgH1 VAL 265 H -0.15 0.65 0.40 -0.55 8.24 8.60 1frgH1 VAL 265 HA -0.20 0.10 0.91 -0.75 4.13 4.19 1frgH1 VAL 265 HB 0.11 0.12 0.06 -0.04 2.12 2.37 1frgH1 VAL 265 HG13 0.28 -0.01 -0.15 -0.04 0.97 1.05 1frgH1 VAL 265 HG23 0.09 0.02 -0.21 -0.04 0.95 0.80 1frgH1 ALA 266 H -0.40 0.39 0.35 -0.55 8.40 8.19 1frgH1 ALA 266 HA -0.66 0.19 0.85 -0.75 4.34 3.96 1frgH1 ALA 266 HB3 -0.14 0.01 -0.06 -0.04 1.41 1.18 1frgH1 THR 267 H 0.10 0.58 0.40 -0.55 8.28 8.81 1frgH1 THR 267 HA 0.27 0.24 1.05 -0.75 4.39 5.20 1frgH1 THR 267 HB 0.61 -0.11 0.02 -0.04 4.32 4.80 1frgH1 THR 267 HG23 0.21 0.02 -0.15 -0.04 1.22 1.26 1frgH1 ILE 268 H 0.15 0.66 0.38 -0.55 8.25 8.89 1frgH1 ILE 268 HA 0.11 0.25 0.90 -0.75 4.18 4.68 1frgH1 ILE 268 HB 0.12 0.00 -0.07 -0.04 1.89 1.90 1frgH1 ILE 268 HG12 0.09 -0.01 0.09 -0.04 1.49 1.62 1frgH1 ILE 268 HG13 0.08 0.08 0.13 -0.04 1.21 1.46 1frgH1 ILE 268 HG23 0.09 0.03 -0.05 -0.04 0.93 0.97 1frgH1 ILE 268 HD13 0.12 0.02 -0.18 -0.04 0.88 0.79 1frgH1 SER 269 H 0.15 0.41 0.22 -0.55 8.46 8.69 1frgH1 SER 269 HA 0.08 0.10 0.66 -0.75 4.49 4.58 1frgH1 SER 269 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 1frgH1 SER 269 HB3 0.12 0.09 0.10 -0.04 3.93 4.20 1frgH1 ASN 270 H -0.03 0.14 0.04 -0.55 8.53 8.14 1frgH1 ASN 270 HA -0.07 0.22 -0.21 -0.75 4.76 3.95 1frgH1 ASN 270 HB2 -0.09 0.42 -0.15 -0.04 2.88 3.02 1frgH1 ASN 270 HB3 -0.12 -0.10 -0.44 -0.04 2.79 2.09 1frgH1 ASN 270 HD21 -0.07 -0.07 -0.03 -0.04 7.03 6.82 1frgH1 ASN 270 HD22 -0.11 0.13 0.02 -0.04 7.74 7.74 1frgH1 GLY 271 H 0.06 -0.17 -0.39 -0.55 8.43 7.38 1frgH1 GLY 271 HA2 0.02 0.26 0.98 -0.51 4.01 4.76 1frgH1 GLY 271 HA3 0.04 -0.03 0.25 -0.51 4.01 3.77 1frgH1 GLY 272 H 0.09 -0.08 0.01 -0.55 8.43 7.90 1frgH1 GLY 272 HA2 0.08 0.07 0.24 -0.51 4.01 3.88 1frgH1 GLY 272 HA3 0.06 0.24 0.69 -0.51 4.01 4.49 1frgH1 GLY 273 H 0.10 -0.07 0.00 -0.55 8.43 7.92 1frgH1 GLY 273 HA2 -0.05 0.29 0.61 -0.51 4.01 4.35 1frgH1 GLY 273 HA3 -0.12 0.03 0.21 -0.51 4.01 3.62 1frgH1 TYR 274 H 0.14 0.13 -0.06 -0.55 8.29 7.95 1frgH1 TYR 274 HA -0.17 0.21 0.56 -0.75 4.56 4.40 1frgH1 TYR 274 HB2 -0.00 -0.17 0.12 -0.04 3.06 2.96 1frgH1 TYR 274 HB3 -0.28 0.08 0.04 -0.04 2.98 2.77 1frgH1 TYR 274 HD2 0.01 -0.11 -0.04 -0.04 7.15 6.97 1frgH1 TYR 274 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 1frgH1 THR 275 H -0.21 0.32 0.10 -0.55 8.28 7.95 1frgH1 THR 275 HA -0.10 0.29 0.91 -0.75 4.39 4.74 1frgH1 THR 275 HB -0.06 0.01 0.10 -0.04 4.32 4.33 1frgH1 THR 275 HG23 0.06 0.01 -0.04 -0.04 1.22 1.20 1frgH1 TYR 276 H 0.05 0.63 0.33 -0.55 8.29 8.75 1frgH1 TYR 276 HA 0.20 0.16 0.86 -0.75 4.56 5.03 1frgH1 TYR 276 HB2 0.40 -0.10 0.10 -0.04 3.06 3.42 1frgH1 TYR 276 HB3 0.44 0.05 -0.00 -0.04 2.98 3.43 1frgH1 TYR 276 HD2 0.15 0.02 -0.16 -0.04 7.15 7.12 1frgH1 TYR 276 HE2 0.05 -0.00 -0.13 -0.04 6.85 6.72 1frgH1 TYR 277 H 0.35 0.23 0.16 -0.55 8.29 8.48 1frgH1 TYR 277 HA -0.20 0.23 1.20 -0.75 4.56 5.04 1frgH1 TYR 277 HB2 0.02 -0.05 -0.01 -0.04 3.06 2.98 1frgH1 TYR 277 HB3 -0.07 0.08 -0.11 -0.04 2.98 2.84 1frgH1 TYR 277 HD2 0.02 0.01 -0.20 -0.04 7.15 6.94 1frgH1 TYR 277 HE2 0.06 -0.04 -0.26 -0.04 6.85 6.57 1frgH1 GLN 278 H -0.32 0.79 0.30 -0.55 8.47 8.70 1frgH1 GLN 278 HA 0.12 0.02 0.55 -0.75 4.36 4.31 1frgH1 GLN 278 HB2 -0.35 0.15 0.07 -0.04 2.15 1.98 1frgH1 GLN 278 HB3 -0.14 -0.02 0.28 -0.04 2.02 2.10 1frgH1 GLN 278 HG2 0.04 0.12 0.09 -0.04 2.40 2.60 1frgH1 GLN 278 HG3 0.04 -0.28 -0.03 -0.04 2.39 2.07 1frgH1 GLN 278 HE21 0.38 -0.08 0.07 -0.04 6.97 7.30 1frgH1 GLN 278 HE22 0.32 0.42 0.16 -0.04 7.69 8.55 1frgH1 ASP 279 H 0.14 0.17 0.21 -0.55 8.40 8.37 1frgH1 ASP 279 HA 0.05 0.06 0.31 -0.75 4.63 4.29 1frgH1 ASP 279 HB2 0.07 -0.01 0.14 -0.04 2.71 2.86 1frgH1 ASP 279 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 1frgH1 SER 280 H -0.00 0.06 -0.38 -0.55 8.46 7.59 1frgH1 SER 280 HA -0.05 0.15 0.57 -0.75 4.49 4.41 1frgH1 SER 280 HB2 -0.06 0.04 0.06 -0.04 3.95 3.96 1frgH1 SER 280 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 1frgH1 VAL 281 H -0.11 0.39 -0.26 -0.55 8.24 7.70 1frgH1 VAL 281 HA -0.68 0.09 0.62 -0.75 4.13 3.41 1frgH1 VAL 281 HB -0.13 0.15 0.16 -0.04 2.12 2.26 1frgH1 VAL 281 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 1frgH1 VAL 281 HG23 -0.58 -0.01 -0.12 -0.04 0.95 0.20 1frgH1 LYS 282 H -0.09 0.16 -0.03 -0.55 8.42 7.91 1frgH1 LYS 282 HA -0.34 0.01 0.32 -0.75 4.32 3.56 1frgH1 LYS 282 HB2 -0.00 -0.01 -0.01 -0.04 1.87 1.81 1frgH1 LYS 282 HB3 -0.06 0.07 0.03 -0.04 1.79 1.79 1frgH1 LYS 282 HG2 -0.09 0.00 0.02 -0.04 1.46 1.35 1frgH1 LYS 282 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 1frgH1 LYS 282 HD2 0.01 0.02 0.00 -0.04 1.69 1.69 1frgH1 LYS 282 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1frgH1 LYS 282 HE2 0.15 0.01 -0.01 -0.04 2.99 3.10 1frgH1 LYS 282 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.95 1frgH1 GLY 283 H -0.28 0.13 0.08 -0.55 8.43 7.81 1frgH1 GLY 283 HA2 -0.11 -0.03 0.41 -0.51 4.01 3.76 1frgH1 GLY 283 HA3 -0.09 0.15 0.67 -0.51 4.01 4.23 1frgH1 ARG 284 H -0.14 0.41 -0.48 -0.55 8.46 7.69 1frgH1 ARG 284 HA 0.01 0.03 0.30 -0.75 4.34 3.92 1frgH1 ARG 284 HB2 -0.20 -0.02 0.06 -0.04 1.90 1.70 1frgH1 ARG 284 HB3 0.12 0.33 0.11 -0.04 1.80 2.32 1frgH1 ARG 284 HG2 -0.03 -0.09 -0.04 -0.04 1.67 1.46 1frgH1 ARG 284 HG3 -0.11 0.07 -0.00 -0.04 1.67 1.59 1frgH1 ARG 284 HD2 0.01 0.18 0.09 -0.04 3.22 3.47 1frgH1 ARG 284 HD3 -0.04 -0.10 0.04 -0.04 3.22 3.08 1frgH1 PHE 285 H 0.01 0.51 0.10 -0.55 8.34 8.41 1frgH1 PHE 285 HA -0.02 0.26 1.09 -0.75 4.62 5.19 1frgH1 PHE 285 HB2 0.08 -0.03 -0.02 -0.04 3.15 3.13 1frgH1 PHE 285 HB3 0.05 -0.07 -0.04 -0.04 3.06 2.97 1frgH1 PHE 285 HD2 0.01 -0.02 -0.38 -0.04 7.28 6.86 1frgH1 PHE 285 HE2 0.07 0.04 -0.14 -0.04 7.38 7.31 1frgH1 PHE 285 HZ 0.04 0.00 -0.10 -0.04 7.32 7.22 1frgH1 THR 286 H 0.13 0.53 0.22 -0.55 8.28 8.61 1frgH1 THR 286 HA 0.36 0.02 0.67 -0.75 4.39 4.69 1frgH1 THR 286 HB 0.06 0.03 -0.05 -0.04 4.32 4.32 1frgH1 THR 286 HG23 0.07 -0.02 -0.13 -0.04 1.22 1.10 1frgH1 ILE 287 H 0.35 0.16 0.08 -0.55 8.25 8.29 1frgH1 ILE 287 HA 0.22 0.29 0.94 -0.75 4.18 4.88 1frgH1 ILE 287 HB 0.16 -0.07 -0.04 -0.04 1.89 1.91 1frgH1 ILE 287 HG12 0.27 0.06 -0.12 -0.04 1.49 1.65 1frgH1 ILE 287 HG13 0.53 0.13 0.01 -0.04 1.21 1.85 1frgH1 ILE 287 HG23 -0.06 -0.01 -0.01 -0.04 0.93 0.82 1frgH1 ILE 287 HD13 0.24 -0.04 -0.38 -0.04 0.88 0.66 1frgH1 SER 288 H 0.31 0.34 0.21 -0.55 8.46 8.77 1frgH1 SER 288 HA 0.18 0.19 0.83 -0.75 4.49 4.95 1frgH1 SER 288 HB2 0.40 -0.02 -0.12 -0.04 3.95 4.16 1frgH1 SER 288 HB3 0.16 0.04 0.08 -0.04 3.93 4.17 1frgH1 ARG 289 H 0.24 0.44 0.28 -0.55 8.46 8.86 1frgH1 ARG 289 HA 0.24 0.16 0.74 -0.75 4.34 4.72 1frgH1 ARG 289 HB2 0.32 0.01 0.02 -0.04 1.90 2.21 1frgH1 ARG 289 HB3 0.18 0.04 -0.07 -0.04 1.80 1.91 1frgH1 ARG 289 HG2 0.13 -0.04 -0.10 -0.04 1.67 1.62 1frgH1 ARG 289 HG3 0.14 -0.10 -0.28 -0.04 1.67 1.39 1frgH1 ARG 289 HD2 0.04 -0.03 -0.20 -0.04 3.22 2.98 1frgH1 ARG 289 HD3 0.02 0.01 -0.33 -0.04 3.22 2.87 1frgH1 ASP 290 H 0.24 0.66 0.14 -0.55 8.40 8.89 1frgH1 ASP 290 HA 0.18 0.18 0.84 -0.75 4.63 5.07 1frgH1 ASP 290 HB2 0.39 0.10 -0.14 -0.04 2.71 3.01 1frgH1 ASP 290 HB3 0.21 0.02 0.17 -0.04 2.70 3.06 1frgH1 ASN 291 H 0.16 0.30 -0.01 -0.55 8.53 8.43 1frgH1 ASN 291 HA 0.43 0.02 0.24 -0.75 4.76 4.70 1frgH1 ASN 291 HB2 0.10 0.03 0.10 -0.04 2.88 3.07 1frgH1 ASN 291 HB3 0.12 -0.00 0.09 -0.04 2.79 2.96 1frgH1 ASN 291 HD21 -0.05 0.53 0.14 -0.04 7.03 7.61 1frgH1 ASN 291 HD22 0.02 -0.08 0.13 -0.04 7.74 7.77 1frgH1 ALA 292 H 0.10 0.00 -0.59 -0.55 8.40 7.36 1frgH1 ALA 292 HA 0.04 0.13 0.61 -0.75 4.34 4.36 1frgH1 ALA 292 HB3 0.05 0.01 0.04 -0.04 1.41 1.46 1frgH1 LYS 293 H 0.04 0.24 0.07 -0.55 8.42 8.21 1frgH1 LYS 293 HA -0.04 0.20 0.74 -0.75 4.32 4.47 1frgH1 LYS 293 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 1frgH1 LYS 293 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 1frgH1 LYS 293 HG2 0.01 0.07 -0.04 -0.04 1.46 1.46 1frgH1 LYS 293 HG3 0.04 -0.09 -0.07 -0.04 1.46 1.30 1frgH1 LYS 293 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 1frgH1 LYS 293 HD3 0.05 0.02 0.00 -0.04 1.68 1.71 1frgH1 LYS 293 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1frgH1 LYS 293 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1frgH1 ASN 294 H -0.12 0.13 -0.34 -0.55 8.53 7.66 1frgH1 ASN 294 HA -1.08 -0.05 0.27 -0.75 4.76 3.14 1frgH1 ASN 294 HB2 -0.25 0.07 -0.45 -0.04 2.88 2.21 1frgH1 ASN 294 HB3 -0.49 0.04 0.31 -0.04 2.79 2.61 1frgH1 ASN 294 HD21 -0.15 -0.13 0.17 -0.04 7.03 6.89 1frgH1 ASN 294 HD22 -0.29 0.34 0.23 -0.04 7.74 7.98 1frgH1 THR 295 H -0.31 0.16 -0.06 -0.55 8.28 7.53 1frgH1 THR 295 HA -0.39 0.35 1.16 -0.75 4.39 4.75 1frgH1 THR 295 HB -0.35 -0.13 -0.09 -0.04 4.32 3.71 1frgH1 THR 295 HG23 -0.52 0.05 -0.05 -0.04 1.22 0.65 1frgH1 LEU 296 H -0.23 0.60 0.41 -0.55 8.37 8.61 1frgH1 LEU 296 HA 0.10 0.14 0.94 -0.75 4.35 4.77 1frgH1 LEU 296 HB2 0.23 -0.02 -0.03 -0.04 1.64 1.77 1frgH1 LEU 296 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1frgH1 LEU 296 HG 0.45 0.13 -0.13 -0.04 1.64 2.05 1frgH1 LEU 296 HD13 0.16 0.03 -0.04 -0.04 0.93 1.04 1frgH1 LEU 296 HD23 -0.60 -0.03 -0.20 -0.04 0.89 0.01 1frgH1 PHE 297 H 0.35 0.73 0.33 -0.55 8.34 9.20 1frgH1 PHE 297 HA 0.27 0.32 1.10 -0.75 4.62 5.56 1frgH1 PHE 297 HB2 0.12 -0.14 -0.12 -0.04 3.15 2.97 1frgH1 PHE 297 HB3 0.06 0.05 -0.06 -0.04 3.06 3.07 1frgH1 PHE 297 HD2 0.09 0.03 -0.29 -0.04 7.28 7.07 1frgH1 PHE 297 HE2 0.06 -0.01 -0.21 -0.04 7.38 7.17 1frgH1 PHE 297 HZ 0.04 -0.00 -0.15 -0.04 7.32 7.17 1frgH1 LEU 298 H 0.04 0.60 0.16 -0.55 8.37 8.62 1frgH1 LEU 298 HA -0.02 0.25 0.70 -0.75 4.35 4.52 1frgH1 LEU 298 HB2 -1.08 0.01 -0.19 -0.04 1.64 0.33 1frgH1 LEU 298 HB3 -1.01 -0.08 0.05 -0.04 1.64 0.56 1frgH1 LEU 298 HG -0.43 0.11 -0.27 -0.04 1.64 1.01 1frgH1 LEU 298 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1frgH1 LEU 298 HD23 -0.77 -0.02 -0.15 -0.04 0.89 -0.09 1frgH1 GLU 299 H -0.01 0.56 0.27 -0.55 8.60 8.88 1frgH1 GLU 299 HA -0.08 0.09 0.95 -0.75 4.29 4.50 1frgH1 GLU 299 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.18 1frgH1 GLU 299 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.96 1frgH1 GLU 299 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 1frgH1 GLU 299 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.24 1frgH1 MET 300 H -0.13 0.71 0.38 -0.55 8.47 8.89 1frgH1 MET 300 HA -0.35 0.15 0.94 -0.75 4.52 4.51 1frgH1 MET 300 HB2 -0.41 -0.05 0.10 -0.04 2.15 1.74 1frgH1 MET 300 HB3 -0.82 0.04 -0.10 -0.04 2.03 1.11 1frgH1 MET 300 HG2 -1.74 -0.01 -0.20 -0.04 2.63 0.64 1frgH1 MET 300 HG3 -0.72 -0.02 -0.36 -0.04 2.56 1.42 1frgH1 MET 300 HE3 -0.51 -0.02 -0.22 -0.04 2.10 1.32 1frgH1 THR 301 H 0.21 0.62 0.23 -0.55 8.28 8.79 1frgH1 THR 301 HA 0.13 0.17 1.04 -0.75 4.39 4.98 1frgH1 THR 301 HB 0.04 -0.04 0.10 -0.04 4.32 4.37 1frgH1 THR 301 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.99 1frgH1 SER 302 H 0.09 0.39 0.17 -0.55 8.46 8.56 1frgH1 SER 302 HA 0.06 0.17 0.37 -0.75 4.49 4.33 1frgH1 SER 302 HB2 0.04 0.09 0.03 -0.04 3.95 4.08 1frgH1 SER 302 HB3 0.03 -0.07 0.13 -0.04 3.93 3.98 1frgH1 LEU 303 H 0.08 0.38 -0.27 -0.55 8.37 8.02 1frgH1 LEU 303 HA 0.15 0.06 0.24 -0.75 4.35 4.05 1frgH1 LEU 303 HB2 0.04 -0.03 -0.14 -0.04 1.64 1.47 1frgH1 LEU 303 HB3 0.07 0.05 -0.20 -0.04 1.64 1.52 1frgH1 LEU 303 HG 0.09 0.03 -0.44 -0.04 1.64 1.28 1frgH1 LEU 303 HD13 -0.06 -0.00 -0.34 -0.04 0.93 0.49 1frgH1 LEU 303 HD23 0.11 -0.00 -0.21 -0.04 0.89 0.74 1frgH1 LYS 304 H 0.08 0.25 0.21 -0.55 8.42 8.40 1frgH1 LYS 304 HA 0.03 0.09 0.77 -0.75 4.32 4.46 1frgH1 LYS 304 HB2 0.04 0.01 -0.01 -0.04 1.87 1.87 1frgH1 LYS 304 HB3 0.03 -0.12 0.08 -0.04 1.79 1.73 1frgH1 LYS 304 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1frgH1 LYS 304 HG3 0.02 0.27 0.12 -0.04 1.46 1.82 1frgH1 LYS 304 HD2 -0.01 0.07 0.03 -0.04 1.69 1.73 1frgH1 LYS 304 HD3 0.01 -0.10 0.01 -0.04 1.68 1.55 1frgH1 LYS 304 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1frgH1 LYS 304 HE3 -0.03 0.09 0.05 -0.04 2.99 3.06 1frgH1 SER 305 H 0.03 0.16 0.11 -0.55 8.46 8.22 1frgH1 SER 305 HA 0.05 0.14 0.41 -0.75 4.49 4.34 1frgH1 SER 305 HB2 0.02 -0.04 0.18 -0.04 3.95 4.06 1frgH1 SER 305 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1frgH1 GLU 306 H 0.04 0.06 -0.20 -0.55 8.60 7.95 1frgH1 GLU 306 HA 0.05 0.11 0.38 -0.75 4.29 4.07 1frgH1 GLU 306 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 1frgH1 GLU 306 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 1frgH1 GLU 306 HG2 0.03 -0.10 -0.10 -0.04 2.34 2.13 1frgH1 GLU 306 HG3 0.02 0.07 -0.07 -0.04 2.34 2.32 1frgH1 ASP 307 H 0.09 0.35 -0.82 -0.55 8.40 7.47 1frgH1 ASP 307 HA 0.18 0.13 0.75 -0.75 4.63 4.93 1frgH1 ASP 307 HB2 0.17 0.15 -0.10 -0.04 2.71 2.88 1frgH1 ASP 307 HB3 0.33 -0.05 -0.04 -0.04 2.70 2.90 1frgH1 ALA 308 H 0.10 0.35 0.09 -0.55 8.40 8.39 1frgH1 ALA 308 HA 0.15 0.12 0.48 -0.75 4.34 4.33 1frgH1 ALA 308 HB3 0.09 -0.05 0.21 -0.04 1.41 1.62 1frgH1 GLY 309 H 0.16 0.71 0.41 -0.55 8.43 9.17 1frgH1 GLY 309 HA2 0.05 -0.00 0.37 -0.51 4.01 3.92 1frgH1 GLY 309 HA3 0.03 0.13 0.48 -0.51 4.01 4.15 1frgH1 LEU 310 H 0.03 0.63 0.31 -0.55 8.37 8.78 1frgH1 LEU 310 HA 0.09 0.19 0.88 -0.75 4.35 4.76 1frgH1 LEU 310 HB2 0.03 0.00 0.03 -0.04 1.64 1.66 1frgH1 LEU 310 HB3 0.01 -0.00 0.18 -0.04 1.64 1.79 1frgH1 LEU 310 HG -0.42 -0.05 -0.16 -0.04 1.64 0.97 1frgH1 LEU 310 HD13 -0.02 0.02 -0.34 -0.04 0.93 0.55 1frgH1 LEU 310 HD23 0.07 0.02 -0.04 -0.04 0.89 0.90 1frgH1 TYR 311 H 0.26 0.72 0.36 -0.55 8.29 9.08 1frgH1 TYR 311 HA 0.16 0.21 0.91 -0.75 4.56 5.08 1frgH1 TYR 311 HB2 0.04 0.01 0.16 -0.04 3.06 3.23 1frgH1 TYR 311 HB3 0.23 -0.03 -0.08 -0.04 2.98 3.06 1frgH1 TYR 311 HD2 -0.00 0.00 -0.22 -0.04 7.15 6.89 1frgH1 TYR 311 HE2 0.05 0.07 -0.17 -0.04 6.85 6.76 1frgH1 TYR 312 H 0.36 0.88 0.36 -0.55 8.29 9.34 1frgH1 TYR 312 HA 0.24 0.05 0.85 -0.75 4.56 4.95 1frgH1 TYR 312 HB2 0.35 0.00 0.04 -0.04 3.06 3.41 1frgH1 TYR 312 HB3 0.40 -0.01 -0.14 -0.04 2.98 3.19 1frgH1 TYR 312 HD2 0.25 -0.02 -0.32 -0.04 7.15 7.03 1frgH1 TYR 312 HE2 -0.03 0.11 -0.17 -0.04 6.85 6.71 1frgH1 CYS 313 H -0.11 0.05 0.11 -0.55 8.50 8.01 1frgH1 CYS 313 HA -0.70 0.35 1.14 -0.75 4.58 4.62 1frgH1 CYS 313 HB2 -0.61 0.06 -0.02 -0.04 2.97 2.35 1frgH1 CYS 313 HB3 -1.77 0.01 0.01 -0.04 2.97 1.18 1frgH1 ALA 314 H -0.40 0.55 0.27 -0.55 8.40 8.28 1frgH1 ALA 314 HA -0.32 0.30 0.96 -0.75 4.34 4.52 1frgH1 ALA 314 HB3 -1.14 -0.02 -0.07 -0.04 1.41 0.14 1frgH1 ARG 315 H -0.11 0.56 0.22 -0.55 8.46 8.58 1frgH1 ARG 315 HA -0.04 0.11 0.72 -0.75 4.34 4.37 1frgH1 ARG 315 HB2 -0.18 0.04 0.04 -0.04 1.90 1.76 1frgH1 ARG 315 HB3 -0.08 -0.12 -0.03 -0.04 1.80 1.53 1frgH1 ARG 315 HG2 -0.18 0.13 0.04 -0.04 1.67 1.62 1frgH1 ARG 315 HG3 -0.72 0.01 -0.08 -0.04 1.67 0.85 1frgH1 ARG 315 HD2 -0.29 -0.11 -0.21 -0.04 3.22 2.57 1frgH1 ARG 315 HD3 -0.61 0.05 -0.18 -0.04 3.22 2.44 1frgH1 ARG 316 H 0.01 0.63 0.25 -0.55 8.46 8.80 1frgH1 ARG 316 HA -0.09 0.07 0.55 -0.75 4.34 4.12 1frgH1 ARG 316 HB2 0.05 0.01 -0.37 -0.04 1.90 1.56 1frgH1 ARG 316 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.69 1frgH1 ARG 316 HG2 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1frgH1 ARG 316 HG3 -0.11 -0.02 -0.12 -0.04 1.67 1.37 1frgH1 ARG 316 HD2 -0.06 0.03 -0.22 -0.04 3.22 2.94 1frgH1 ARG 316 HD3 0.15 0.02 -0.25 -0.04 3.22 3.10 1frgH1 GLU 317 H -0.13 0.26 0.15 -0.55 8.60 8.33 1frgH1 GLU 317 HA 0.10 0.14 0.54 -0.75 4.29 4.31 1frgH1 GLU 317 HB2 -0.09 -0.08 0.26 -0.04 2.09 2.14 1frgH1 GLU 317 HB3 0.01 -0.14 0.12 -0.04 1.99 1.94 1frgH1 GLU 317 HG2 -0.09 0.32 0.13 -0.04 2.34 2.66 1frgH1 GLU 317 HG3 -0.03 0.03 -0.03 -0.04 2.34 2.27 1frgH1 ARG 318 H 0.16 0.47 0.33 -0.55 8.46 8.87 1frgH1 ARG 318 HA -0.16 0.04 0.16 -0.75 4.34 3.62 1frgH1 ARG 318 HB2 -0.23 -0.04 0.28 -0.04 1.90 1.87 1frgH1 ARG 318 HB3 -0.79 0.02 0.17 -0.04 1.80 1.15 1frgH1 ARG 318 HG2 -0.31 -0.04 0.12 -0.04 1.67 1.39 1frgH1 ARG 318 HG3 -0.38 0.02 0.17 -0.04 1.67 1.43 1frgH1 ARG 318 HD2 -1.60 -0.04 -0.15 -0.04 3.22 1.39 1frgH1 ARG 318 HD3 -0.53 -0.02 -0.04 -0.04 3.22 2.58 1frgH1 TYR 319 H 0.07 -0.01 -0.09 -0.55 8.29 7.71 1frgH1 TYR 319 HA -0.03 0.24 0.92 -0.75 4.56 4.94 1frgH1 TYR 319 HB2 0.05 -0.05 0.10 -0.04 3.06 3.11 1frgH1 TYR 319 HB3 -0.00 0.05 0.06 -0.04 2.98 3.05 1frgH1 TYR 319 HD2 0.03 0.00 0.02 -0.04 7.15 7.17 1frgH1 TYR 319 HE2 -0.18 0.00 0.00 -0.04 6.85 6.64 1frgH1 ASP 320 H 0.13 -0.06 -0.06 -0.55 8.40 7.86 1frgH1 ASP 320 HA 0.05 0.26 0.63 -0.75 4.63 4.82 1frgH1 ASP 320 HB2 0.05 -0.10 0.04 -0.04 2.71 2.66 1frgH1 ASP 320 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 1frgH1 GLU 321 H -0.02 0.53 -0.10 -0.55 8.60 8.46 1frgH1 GLU 321 HA -0.09 -0.04 0.28 -0.75 4.29 3.68 1frgH1 GLU 321 HB2 -0.05 0.10 -0.12 -0.04 2.09 1.98 1frgH1 GLU 321 HB3 -0.08 -0.05 0.10 -0.04 1.99 1.91 1frgH1 GLU 321 HG2 -0.07 0.03 -0.09 -0.04 2.34 2.16 1frgH1 GLU 321 HG3 -0.03 0.13 -0.26 -0.04 2.34 2.13 1frgH1 LYS 322 H -0.08 -0.02 -0.12 -0.55 8.42 7.64 1frgH1 LYS 322 HA -0.08 0.27 0.88 -0.75 4.32 4.64 1frgH1 LYS 322 HB2 -0.05 0.02 0.06 -0.04 1.87 1.87 1frgH1 LYS 322 HB3 -0.04 0.15 -0.21 -0.04 1.79 1.66 1frgH1 LYS 322 HG2 -0.06 -0.10 -0.10 -0.04 1.46 1.16 1frgH1 LYS 322 HG3 -0.07 0.00 -0.28 -0.04 1.46 1.07 1frgH1 LYS 322 HD2 -0.03 0.05 -0.05 -0.04 1.69 1.62 1frgH1 LYS 322 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 1frgH1 LYS 322 HE2 -0.03 -0.07 -0.07 -0.04 2.99 2.78 1frgH1 LYS 322 HE3 -0.07 0.02 -0.09 -0.04 2.99 2.81 1frgH1 GLY 323 H -0.22 0.03 -0.01 -0.55 8.43 7.68 1frgH1 GLY 323 HA2 -0.40 0.01 0.23 -0.51 4.01 3.34 1frgH1 GLY 323 HA3 -0.16 0.27 0.89 -0.51 4.01 4.50 1frgH1 PHE 324 H -0.12 0.19 0.04 -0.55 8.34 7.90 1frgH1 PHE 324 HA -0.20 0.21 0.84 -0.75 4.62 4.71 1frgH1 PHE 324 HB2 0.03 0.03 0.11 -0.04 3.15 3.28 1frgH1 PHE 324 HB3 -0.94 0.03 -0.09 -0.04 3.06 2.02 1frgH1 PHE 324 HD2 -0.18 0.11 -0.14 -0.04 7.28 7.03 1frgH1 PHE 324 HE2 -0.09 0.00 -0.17 -0.04 7.38 7.09 1frgH1 PHE 324 HZ -0.04 -0.01 -0.14 -0.04 7.32 7.09 1frgH1 ALA 325 H -0.09 0.19 0.00 -0.55 8.40 7.96 1frgH1 ALA 325 HA -0.06 0.21 0.71 -0.75 4.34 4.45 1frgH1 ALA 325 HB3 -0.36 0.00 -0.02 -0.04 1.41 0.99 1frgH1 TYR 326 H -0.06 0.11 -0.02 -0.55 8.29 7.77 1frgH1 TYR 326 HA 0.07 0.31 1.12 -0.75 4.56 5.31 1frgH1 TYR 326 HB2 -0.21 -0.17 0.09 -0.04 3.06 2.74 1frgH1 TYR 326 HB3 -0.09 0.12 -0.10 -0.04 2.98 2.87 1frgH1 TYR 326 HD2 -0.15 0.02 -0.06 -0.04 7.15 6.92 1frgH1 TYR 326 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.64 1frgH1 TRP 327 H 0.33 0.27 0.14 -0.55 7.97 8.16 1frgH1 TRP 327 HA -0.02 0.13 0.96 -0.75 4.62 4.93 1frgH1 TRP 327 HB2 -0.09 0.04 0.06 -0.04 3.23 3.19 1frgH1 TRP 327 HB3 -0.14 0.09 0.07 -0.04 3.23 3.21 1frgH1 TRP 327 HD1 -0.10 0.04 -0.50 -0.04 7.22 6.62 1frgH1 TRP 327 HE1 -0.01 0.27 -0.08 -0.04 10.20 10.34 1frgH1 TRP 327 HE3 -0.45 -0.00 -0.12 -0.04 7.59 6.97 1frgH1 TRP 327 HZ2 -0.04 -0.02 -0.06 -0.04 7.44 7.29 1frgH1 TRP 327 HZ3 -0.25 -0.00 -0.15 -0.04 7.13 6.69 1frgH1 TRP 327 HH2 -0.20 -0.03 -0.11 -0.04 7.19 6.81 1frgH1 GLY 328 H 0.31 0.17 0.17 -0.55 8.43 8.54 1frgH1 GLY 328 HA2 0.15 0.28 0.94 -0.51 4.01 4.86 1frgH1 GLY 328 HA3 0.16 -0.16 0.41 -0.51 4.01 3.91 1frgH1 ARG 329 H 0.15 0.04 0.28 -0.55 8.46 8.38 1frgH1 ARG 329 HA 0.20 0.22 0.81 -0.75 4.34 4.82 1frgH1 ARG 329 HB2 0.09 0.04 0.13 -0.04 1.90 2.11 1frgH1 ARG 329 HB3 0.09 0.02 0.13 -0.04 1.80 2.01 1frgH1 ARG 329 HG2 0.08 -0.20 0.27 -0.04 1.67 1.78 1frgH1 ARG 329 HG3 0.07 0.19 0.04 -0.04 1.67 1.93 1frgH1 ARG 329 HD2 0.05 0.02 0.09 -0.04 3.22 3.34 1frgH1 ARG 329 HD3 0.05 0.02 0.06 -0.04 3.22 3.30 1frgH1 GLY 330 H 0.13 -0.14 0.08 -0.55 8.43 7.95 1frgH1 GLY 330 HA2 -0.20 0.18 0.26 -0.51 4.01 3.75 1frgH1 GLY 330 HA3 -0.20 0.23 0.78 -0.51 4.01 4.30 1frgH1 THR 331 H 0.09 0.52 0.34 -0.55 8.28 8.69 1frgH1 THR 331 HA 0.04 0.20 0.73 -0.75 4.39 4.61 1frgH1 THR 331 HB 0.11 -0.03 -0.17 -0.04 4.32 4.19 1frgH1 THR 331 HG23 0.09 0.05 -0.04 -0.04 1.22 1.29 1frgH1 LEU 332 H 0.02 0.21 0.08 -0.55 8.37 8.13 1frgH1 LEU 332 HA 0.09 0.27 1.22 -0.75 4.35 5.17 1frgH1 LEU 332 HB2 0.02 -0.00 -0.05 -0.04 1.64 1.57 1frgH1 LEU 332 HB3 0.01 -0.01 0.08 -0.04 1.64 1.69 1frgH1 LEU 332 HG 0.04 0.02 -0.50 -0.04 1.64 1.16 1frgH1 LEU 332 HD13 0.05 0.03 -0.25 -0.04 0.93 0.72 1frgH1 LEU 332 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1frgH1 VAL 333 H 0.14 0.73 0.40 -0.55 8.24 8.96 1frgH1 VAL 333 HA -0.04 0.12 0.90 -0.75 4.13 4.36 1frgH1 VAL 333 HB 0.10 0.08 0.18 -0.04 2.12 2.43 1frgH1 VAL 333 HG13 -0.10 -0.00 -0.22 -0.04 0.97 0.61 1frgH1 VAL 333 HG23 -0.40 -0.02 -0.13 -0.04 0.95 0.37 1frgH1 THR 334 H 0.01 0.56 0.24 -0.55 8.28 8.54 1frgH1 THR 334 HA 0.07 0.10 0.84 -0.75 4.39 4.65 1frgH1 THR 334 HB 0.06 -0.05 0.04 -0.04 4.32 4.33 1frgH1 THR 334 HG23 0.12 0.00 -0.09 -0.04 1.22 1.21 1frgH1 VAL 335 H 0.08 0.21 0.11 -0.55 8.24 8.09 1frgH1 VAL 335 HA 0.04 0.42 0.91 -0.75 4.13 4.75 1frgH1 VAL 335 HB 0.06 -0.06 0.10 -0.04 2.12 2.18 1frgH1 VAL 335 HG13 0.04 -0.00 -0.52 -0.04 0.97 0.44 1frgH1 VAL 335 HG23 0.05 0.02 -0.40 -0.04 0.95 0.58 1frgH1 SER 336 H 0.06 0.68 0.24 -0.55 8.46 8.89 1frgH1 SER 336 HA 0.00 -0.00 0.33 -0.75 4.49 4.07 1frgH1 SER 336 HB2 0.07 0.13 0.15 -0.04 3.95 4.26 1frgH1 SER 336 HB3 0.13 0.06 -0.06 -0.04 3.93 4.02 1frgH1 ALA 337 H -0.07 0.12 0.16 -0.55 8.40 8.07 1frgH1 ALA 337 HA -0.04 0.15 0.55 -0.75 4.34 4.24 1frgH1 ALA 337 HB3 -0.05 0.00 0.10 -0.04 1.41 1.43 1frgH1 ALA 338 H -0.27 -0.09 -0.34 -0.55 8.40 7.15 1frgH1 ALA 338 HA -0.27 0.03 0.43 -0.75 4.34 3.78 1frgH1 ALA 338 HB3 -1.08 0.01 0.03 -0.04 1.41 0.34 1frgH1 LYS 339 H -0.21 0.12 0.14 -0.55 8.42 7.91 1frgH1 LYS 339 HA -0.01 0.16 0.68 -0.75 4.32 4.40 1frgH1 LYS 339 HB2 0.01 0.08 -0.05 -0.04 1.87 1.87 1frgH1 LYS 339 HB3 -0.02 0.03 0.01 -0.04 1.79 1.76 1frgH1 LYS 339 HG2 -0.09 -0.09 0.10 -0.04 1.46 1.34 1frgH1 LYS 339 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.39 1frgH1 LYS 339 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 1frgH1 LYS 339 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1frgH1 LYS 339 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1frgH1 LYS 339 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1frgH1 THR 340 H 0.11 0.11 0.08 -0.55 8.28 8.03 1frgH1 THR 340 HA 0.38 0.10 0.38 -0.75 4.39 4.50 1frgH1 THR 340 HB 0.09 -0.07 0.22 -0.04 4.32 4.51 1frgH1 THR 340 HG23 0.08 0.03 0.03 -0.04 1.22 1.32 1frgH1 THR 341 H 0.32 0.18 0.29 -0.55 8.28 8.53 1frgH1 THR 341 HA 0.12 0.07 0.84 -0.75 4.39 4.67 1frgH1 THR 341 HB 0.17 -0.06 0.02 -0.04 4.32 4.41 1frgH1 THR 341 HG23 0.07 0.04 0.02 -0.04 1.22 1.31 1frgH1 ALA 342 H 0.12 0.10 0.16 -0.55 8.40 8.23 1frgH1 ALA 342 HA 0.30 0.13 0.77 -0.75 4.34 4.79 1frgH1 ALA 342 HB3 0.11 -0.00 0.05 -0.04 1.41 1.53 1frgH1 PRO 343 HA 0.04 0.29 0.07 -0.51 4.44 4.33 1frgH1 PRO 343 HB2 -0.14 -0.00 -0.27 -0.04 2.28 1.83 1frgH1 PRO 343 HB3 -0.19 -0.03 -0.20 -0.04 2.02 1.57 1frgH1 PRO 343 HG2 -0.12 -0.01 -0.19 -0.04 2.03 1.66 1frgH1 PRO 343 HG3 -0.29 -0.02 -0.16 -0.04 2.03 1.52 1frgH1 PRO 343 HD2 0.06 0.05 0.08 -0.04 3.68 3.83 1frgH1 PRO 343 HD3 -0.34 0.16 0.12 -0.04 3.65 3.54 1frgH1 SER 344 H -0.07 0.60 0.20 -0.55 8.46 8.65 1frgH1 SER 344 HA -0.21 0.12 0.75 -0.75 4.49 4.40 1frgH1 SER 344 HB2 -0.27 -0.06 0.19 -0.04 3.95 3.77 1frgH1 SER 344 HB3 -0.59 -0.01 0.04 -0.04 3.93 3.32 1frgH1 VAL 345 H -0.28 0.21 0.03 -0.55 8.24 7.65 1frgH1 VAL 345 HA -0.21 0.25 0.86 -0.75 4.13 4.27 1frgH1 VAL 345 HB -0.14 -0.01 0.06 -0.04 2.12 1.99 1frgH1 VAL 345 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.53 1frgH1 VAL 345 HG23 -0.15 0.00 -0.22 -0.04 0.95 0.54 1frgH1 TYR 346 H -0.07 0.75 0.32 -0.55 8.29 8.74 1frgH1 TYR 346 HA 0.01 0.21 0.90 -0.75 4.56 4.93 1frgH1 TYR 346 HB2 0.02 -0.06 0.13 -0.04 3.06 3.11 1frgH1 TYR 346 HB3 0.02 0.07 -0.00 -0.04 2.98 3.03 1frgH1 TYR 346 HD2 0.02 0.03 -0.00 -0.04 7.15 7.15 1frgH1 TYR 346 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 1frgH1 PRO 347 HA 0.09 0.05 0.74 -0.51 4.44 4.81 1frgH1 PRO 347 HB2 0.08 0.04 0.09 -0.04 2.28 2.45 1frgH1 PRO 347 HB3 0.08 0.01 -0.03 -0.04 2.02 2.03 1frgH1 PRO 347 HG2 0.08 0.07 0.09 -0.04 2.03 2.23 1frgH1 PRO 347 HG3 0.06 -0.03 -0.07 -0.04 2.03 1.95 1frgH1 PRO 347 HD2 0.15 0.12 0.26 -0.04 3.68 4.17 1frgH1 PRO 347 HD3 0.15 0.27 0.24 -0.04 3.65 4.27 1frgH1 LEU 348 H 0.10 0.70 0.34 -0.55 8.37 8.97 1frgH1 LEU 348 HA 0.03 0.21 1.05 -0.75 4.35 4.89 1frgH1 LEU 348 HB2 0.08 -0.06 -0.04 -0.04 1.64 1.58 1frgH1 LEU 348 HB3 0.03 0.01 -0.05 -0.04 1.64 1.59 1frgH1 LEU 348 HG 0.10 -0.02 -0.35 -0.04 1.64 1.33 1frgH1 LEU 348 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 1frgH1 LEU 348 HD23 0.05 0.06 -0.23 -0.04 0.89 0.73 1frgH1 ALA 349 H 0.00 0.27 0.09 -0.55 8.40 8.22 1frgH1 ALA 349 HA -0.23 0.10 0.84 -0.75 4.34 4.30 1frgH1 ALA 349 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.31 1frgH1 PRO 350 HA -0.01 0.11 0.53 -0.51 4.44 4.56 1frgH1 PRO 350 HB2 0.03 -0.02 0.03 -0.04 2.28 2.28 1frgH1 PRO 350 HB3 -0.04 0.10 0.11 -0.04 2.02 2.16 1frgH1 PRO 350 HG2 0.11 0.02 -0.18 -0.04 2.03 1.94 1frgH1 PRO 350 HG3 -0.04 -0.01 -0.06 -0.04 2.03 1.88 1frgH1 PRO 350 HD2 -0.41 0.07 0.14 -0.04 3.68 3.44 1frgH1 PRO 350 HD3 -0.27 0.24 0.19 -0.04 3.65 3.77 1frgH1 VAL 351 H 0.03 0.08 0.20 -0.55 8.24 7.99 1frgH1 VAL 351 HA 0.05 0.24 0.89 -0.75 4.13 4.56 1frgH1 VAL 351 HB 0.03 -0.01 -0.06 -0.04 2.12 2.04 1frgH1 VAL 351 HG13 0.02 0.01 0.04 -0.04 0.97 1.01 1frgH1 VAL 351 HG23 0.02 -0.00 0.09 -0.04 0.95 1.01 1frgH1 CYS 352 H 0.04 0.24 0.24 -0.55 8.50 8.48 1frgH1 CYS 352 HA 0.07 0.11 0.42 -0.75 4.58 4.43 1frgH1 CYS 352 HB2 0.03 -0.06 0.05 -0.04 2.97 2.95 1frgH1 CYS 352 HB3 0.04 0.02 0.14 -0.04 2.97 3.12 1frgH1 GLY 353 H 0.08 0.13 0.10 -0.55 8.43 8.20 1frgH1 GLY 353 HA2 0.04 0.13 0.75 -0.51 4.01 4.42 1frgH1 GLY 353 HA3 0.06 0.19 0.35 -0.51 4.01 4.10 1frgH1 ASP 354 H 0.02 0.26 0.08 -0.55 8.40 8.22 1frgH1 ASP 354 HA 0.01 0.08 0.46 -0.75 4.63 4.44 1frgH1 ASP 354 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 1frgH1 ASP 354 HB3 0.01 -0.03 0.21 -0.04 2.70 2.84 1frgH1 THR 355 H 0.02 0.35 0.33 -0.55 8.28 8.43 1frgH1 THR 355 HA 0.02 0.07 0.30 -0.75 4.39 4.03 1frgH1 THR 355 HB 0.01 0.05 0.04 -0.04 4.32 4.39 1frgH1 THR 355 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1frgH1 THR 356 H 0.03 0.21 -0.34 -0.55 8.28 7.64 1frgH1 THR 356 HA 0.04 -0.05 0.22 -0.75 4.39 3.84 1frgH1 THR 356 HB 0.02 0.08 0.20 -0.04 4.32 4.58 1frgH1 THR 356 HG23 0.02 -0.00 0.08 -0.04 1.22 1.28 1frgH1 GLY 357 H 0.02 0.31 -0.59 -0.55 8.43 7.63 1frgH1 GLY 357 HA2 0.01 0.07 0.15 -0.51 4.01 3.74 1frgH1 GLY 357 HA3 0.01 0.03 0.31 -0.51 4.01 3.86 1frgH1 SER 358 H 0.01 0.12 0.14 -0.55 8.46 8.19 1frgH1 SER 358 HA 0.01 0.02 0.34 -0.75 4.49 4.11 1frgH1 SER 358 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 1frgH1 SER 358 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 1frgH1 SER 359 H 0.02 0.15 -0.25 -0.55 8.46 7.83 1frgH1 SER 359 HA 0.02 0.11 1.03 -0.75 4.49 4.90 1frgH1 SER 359 HB2 -0.01 0.05 -0.11 -0.04 3.95 3.84 1frgH1 SER 359 HB3 -0.00 0.00 -0.21 -0.04 3.93 3.68 1frgH1 VAL 360 H 0.01 0.82 0.27 -0.55 8.24 8.79 1frgH1 VAL 360 HA 0.01 -0.07 0.65 -0.75 4.13 3.97 1frgH1 VAL 360 HB 0.13 0.05 -0.14 -0.04 2.12 2.12 1frgH1 VAL 360 HG13 0.17 0.03 -0.13 -0.04 0.97 1.01 1frgH1 VAL 360 HG23 0.13 0.00 -0.08 -0.04 0.95 0.96 1frgH1 THR 361 H -0.05 0.17 0.18 -0.55 8.28 8.04 1frgH1 THR 361 HA -0.14 0.34 1.18 -0.75 4.39 5.02 1frgH1 THR 361 HB -0.04 -0.04 0.16 -0.04 4.32 4.35 1frgH1 THR 361 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 1frgH1 LEU 362 H -0.28 0.67 0.42 -0.55 8.37 8.63 1frgH1 LEU 362 HA -0.22 0.24 0.88 -0.75 4.35 4.49 1frgH1 LEU 362 HB2 -0.48 -0.07 0.01 -0.04 1.64 1.05 1frgH1 LEU 362 HB3 -0.37 0.08 0.15 -0.04 1.64 1.46 1frgH1 LEU 362 HG -0.44 -0.11 -0.43 -0.04 1.64 0.61 1frgH1 LEU 362 HD13 -0.47 -0.01 -0.09 -0.04 0.93 0.32 1frgH1 LEU 362 HD23 -1.37 0.01 -0.05 -0.04 0.89 -0.56 1frgH1 GLY 363 H -0.01 0.73 0.41 -0.55 8.43 9.02 1frgH1 GLY 363 HA2 0.30 0.14 0.80 -0.51 4.01 4.74 1frgH1 GLY 363 HA3 0.15 0.02 0.44 -0.51 4.01 4.11 1frgH1 CYS 364 H 0.34 0.58 0.39 -0.55 8.50 9.27 1frgH1 CYS 364 HA 0.11 0.17 0.91 -0.75 4.58 5.02 1frgH1 CYS 364 HB2 -0.12 -0.03 -0.17 -0.04 2.97 2.61 1frgH1 CYS 364 HB3 -0.19 -0.04 0.01 -0.04 2.97 2.71 1frgH1 LEU 365 H 0.07 0.78 0.33 -0.55 8.37 9.00 1frgH1 LEU 365 HA 0.09 0.17 0.89 -0.75 4.35 4.75 1frgH1 LEU 365 HB2 0.13 -0.00 -0.04 -0.04 1.64 1.68 1frgH1 LEU 365 HB3 0.22 -0.08 0.15 -0.04 1.64 1.89 1frgH1 LEU 365 HG 0.09 -0.00 -0.06 -0.04 1.64 1.63 1frgH1 LEU 365 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 1frgH1 LEU 365 HD23 0.13 0.03 -0.20 -0.04 0.89 0.80 1frgH1 VAL 366 H 0.05 0.63 0.22 -0.55 8.24 8.60 1frgH1 VAL 366 HA -0.08 0.28 0.91 -0.75 4.13 4.49 1frgH1 VAL 366 HB 0.02 -0.06 0.14 -0.04 2.12 2.17 1frgH1 VAL 366 HG13 -0.22 -0.00 -0.21 -0.04 0.97 0.50 1frgH1 VAL 366 HG23 -0.14 -0.02 -0.25 -0.04 0.95 0.50 1frgH1 LYS 367 H -0.04 0.64 0.23 -0.55 8.42 8.70 1frgH1 LYS 367 HA 0.12 0.07 1.00 -0.75 4.32 4.76 1frgH1 LYS 367 HB2 0.19 -0.03 -0.00 -0.04 1.87 1.99 1frgH1 LYS 367 HB3 0.16 0.01 0.12 -0.04 1.79 2.03 1frgH1 LYS 367 HG2 0.11 0.02 -0.06 -0.04 1.46 1.49 1frgH1 LYS 367 HG3 0.09 -0.02 0.11 -0.04 1.46 1.59 1frgH1 LYS 367 HD2 0.14 -0.02 -0.04 -0.04 1.69 1.73 1frgH1 LYS 367 HD3 0.14 -0.00 -0.03 -0.04 1.68 1.74 1frgH1 LYS 367 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.94 1frgH1 LYS 367 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1frgH1 GLY 368 H 0.07 0.33 0.34 -0.55 8.43 8.62 1frgH1 GLY 368 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 1frgH1 GLY 368 HA3 0.06 -0.03 0.20 -0.51 4.01 3.73 1frgH1 TYR 369 H -0.16 0.14 0.09 -0.55 8.29 7.81 1frgH1 TYR 369 HA 0.02 0.34 0.71 -0.75 4.56 4.87 1frgH1 TYR 369 HB2 -0.50 0.16 -0.03 -0.04 3.06 2.64 1frgH1 TYR 369 HB3 -0.20 -0.06 -0.29 -0.04 2.98 2.38 1frgH1 TYR 369 HD2 -0.16 0.18 -0.47 -0.04 7.15 6.65 1frgH1 TYR 369 HE2 -0.18 -0.06 -0.23 -0.04 6.85 6.33 1frgH1 PHE 370 H 0.34 0.97 0.30 -0.55 8.34 9.40 1frgH1 PHE 370 HA 0.24 -0.06 0.50 -0.75 4.62 4.54 1frgH1 PHE 370 HB2 0.05 0.10 -0.09 -0.04 3.15 3.17 1frgH1 PHE 370 HB3 0.10 -0.07 0.18 -0.04 3.06 3.23 1frgH1 PHE 370 HD2 0.04 0.04 -0.24 -0.04 7.28 7.09 1frgH1 PHE 370 HE2 0.03 -0.02 -0.14 -0.04 7.38 7.22 1frgH1 PHE 370 HZ 0.05 -0.06 -0.11 -0.04 7.32 7.16 1frgH1 PRO 371 HA -1.17 0.00 0.29 -0.51 4.44 3.06 1frgH1 PRO 371 HB2 -0.36 0.07 0.11 -0.04 2.28 2.06 1frgH1 PRO 371 HB3 -0.85 -0.02 0.05 -0.04 2.02 1.17 1frgH1 PRO 371 HG2 -0.07 0.12 -0.11 -0.04 2.03 1.93 1frgH1 PRO 371 HG3 -0.09 -0.02 0.04 -0.04 2.03 1.93 1frgH1 PRO 371 HD2 0.05 0.16 0.41 -0.04 3.68 4.25 1frgH1 PRO 371 HD3 0.09 0.03 -0.07 -0.04 3.65 3.65 1frgH1 GLU 372 H -0.31 0.04 0.05 -0.55 8.60 7.83 1frgH1 GLU 372 HA -0.04 0.04 0.43 -0.75 4.29 3.96 1frgH1 GLU 372 HB2 -0.94 -0.01 0.03 -0.04 2.09 1.13 1frgH1 GLU 372 HB3 -0.23 -0.01 0.05 -0.04 1.99 1.77 1frgH1 GLU 372 HG2 -0.16 0.00 -0.05 -0.04 2.34 2.09 1frgH1 GLU 372 HG3 -0.14 0.06 -0.01 -0.04 2.34 2.21 1frgH1 PRO 373 HA -0.03 -0.03 0.36 -0.51 4.44 4.23 1frgH1 PRO 373 HB2 -0.06 0.26 0.12 -0.04 2.28 2.56 1frgH1 PRO 373 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.98 1frgH1 PRO 373 HG2 -0.04 0.01 -0.10 -0.04 2.03 1.86 1frgH1 PRO 373 HG3 -0.04 0.02 -0.02 -0.04 2.03 1.96 1frgH1 PRO 373 HD2 -0.04 0.10 0.37 -0.04 3.68 4.07 1frgH1 PRO 373 HD3 -0.05 0.05 -0.36 -0.04 3.65 3.25 1frgH1 VAL 374 H -0.13 0.20 0.20 -0.55 8.24 7.96 1frgH1 VAL 374 HA -0.17 0.29 0.79 -0.75 4.13 4.28 1frgH1 VAL 374 HB -0.29 0.01 -0.16 -0.04 2.12 1.64 1frgH1 VAL 374 HG13 -0.87 0.01 -0.18 -0.04 0.97 -0.11 1frgH1 VAL 374 HG23 -0.27 -0.03 -0.11 -0.04 0.95 0.50 1frgH1 THR 375 H -0.12 0.56 0.27 -0.55 8.28 8.44 1frgH1 THR 375 HA -0.09 0.10 0.66 -0.75 4.39 4.31 1frgH1 THR 375 HB -0.07 -0.04 0.15 -0.04 4.32 4.32 1frgH1 THR 375 HG23 -0.06 0.00 -0.10 -0.04 1.22 1.03 1frgH1 LEU 376 H -0.11 0.24 0.09 -0.55 8.37 8.05 1frgH1 LEU 376 HA -0.22 0.35 1.02 -0.75 4.35 4.74 1frgH1 LEU 376 HB2 -0.16 -0.05 -0.10 -0.04 1.64 1.29 1frgH1 LEU 376 HB3 -0.15 -0.01 0.02 -0.04 1.64 1.45 1frgH1 LEU 376 HG -0.42 0.05 -0.11 -0.04 1.64 1.12 1frgH1 LEU 376 HD13 -0.17 -0.02 -0.19 -0.04 0.93 0.51 1frgH1 LEU 376 HD23 -0.75 -0.00 -0.30 -0.04 0.89 -0.21 1frgH1 THR 377 H -0.26 0.61 0.28 -0.55 8.28 8.37 1frgH1 THR 377 HA -0.09 0.22 0.55 -0.75 4.39 4.32 1frgH1 THR 377 HB -0.02 -0.11 -0.39 -0.04 4.32 3.76 1frgH1 THR 377 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.19 1frgH1 TRP 378 H 0.18 0.41 0.05 -0.55 7.97 8.06 1frgH1 TRP 378 HA -0.02 0.25 1.11 -0.75 4.62 5.21 1frgH1 TRP 378 HB2 -0.02 0.09 0.11 -0.04 3.23 3.36 1frgH1 TRP 378 HB3 -0.02 -0.00 -0.01 -0.04 3.23 3.16 1frgH1 TRP 378 HD1 -0.04 0.08 -0.16 -0.04 7.22 7.06 1frgH1 TRP 378 HE1 -0.02 0.02 -0.28 -0.04 10.20 9.87 1frgH1 TRP 378 HE3 -0.03 0.06 -0.30 -0.04 7.59 7.28 1frgH1 TRP 378 HZ2 0.00 0.07 -0.44 -0.04 7.44 7.03 1frgH1 TRP 378 HZ3 -0.06 0.02 -0.30 -0.04 7.13 6.74 1frgH1 TRP 378 HH2 -0.04 -0.10 -0.52 -0.04 7.19 6.49 1frgH1 ASN 379 H 0.13 0.61 0.14 -0.55 8.53 8.87 1frgH1 ASN 379 HA 0.09 0.03 0.37 -0.75 4.76 4.49 1frgH1 ASN 379 HB2 0.13 0.06 -0.14 -0.04 2.88 2.89 1frgH1 ASN 379 HB3 0.08 0.02 0.26 -0.04 2.79 3.11 1frgH1 ASN 379 HD21 0.11 0.27 0.12 -0.04 7.03 7.49 1frgH1 ASN 379 HD22 0.08 -0.03 0.00 -0.04 7.74 7.76 1frgH1 SER 380 H 0.01 0.10 -0.19 -0.55 8.46 7.84 1frgH1 SER 380 HA -0.01 0.05 0.18 -0.75 4.49 3.96 1frgH1 SER 380 HB2 0.02 0.11 -0.29 -0.04 3.95 3.75 1frgH1 SER 380 HB3 0.00 0.06 -0.03 -0.04 3.93 3.92 1frgH1 GLY 381 H 0.05 0.45 -0.46 -0.55 8.43 7.93 1frgH1 GLY 381 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 1frgH1 GLY 381 HA3 0.01 0.14 0.54 -0.51 4.01 4.19 1frgH1 SER 382 H 0.04 0.54 0.33 -0.55 8.46 8.83 1frgH1 SER 382 HA 0.03 0.01 0.38 -0.75 4.49 4.15 1frgH1 SER 382 HB2 0.05 -0.02 0.16 -0.04 3.95 4.09 1frgH1 SER 382 HB3 0.03 -0.05 0.09 -0.04 3.93 3.96 1frgH1 LEU 383 H 0.10 0.39 -0.06 -0.55 8.37 8.26 1frgH1 LEU 383 HA 0.02 -0.02 0.71 -0.75 4.35 4.30 1frgH1 LEU 383 HB2 0.08 -0.05 -0.01 -0.04 1.64 1.63 1frgH1 LEU 383 HB3 0.18 0.02 0.10 -0.04 1.64 1.90 1frgH1 LEU 383 HG -0.10 0.05 -0.10 -0.04 1.64 1.45 1frgH1 LEU 383 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1frgH1 LEU 383 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1frgH1 SER 384 H 0.01 0.03 0.25 -0.55 8.46 8.20 1frgH1 SER 384 HA 0.05 0.18 0.83 -0.75 4.49 4.80 1frgH1 SER 384 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 1frgH1 SER 384 HB3 0.03 0.15 -0.09 -0.04 3.93 3.98 1frgH1 SER 385 H -0.03 -0.00 0.22 -0.55 8.46 8.10 1frgH1 SER 385 HA -0.06 0.16 0.93 -0.75 4.49 4.77 1frgH1 SER 385 HB2 -0.03 0.02 0.12 -0.04 3.95 4.02 1frgH1 SER 385 HB3 -0.04 0.01 0.14 -0.04 3.93 4.00 1frgH1 GLY 386 H -0.11 0.16 0.20 -0.55 8.43 8.13 1frgH1 GLY 386 HA2 -0.17 0.04 0.33 -0.51 4.01 3.70 1frgH1 GLY 386 HA3 -0.13 0.13 0.50 -0.51 4.01 4.00 1frgH1 VAL 387 H -0.20 0.13 -0.19 -0.55 8.24 7.43 1frgH1 VAL 387 HA -0.20 0.39 0.95 -0.75 4.13 4.52 1frgH1 VAL 387 HB -0.02 0.02 -0.05 -0.04 2.12 2.03 1frgH1 VAL 387 HG13 0.30 -0.01 -0.15 -0.04 0.97 1.07 1frgH1 VAL 387 HG23 -0.07 0.01 -0.37 -0.04 0.95 0.48 1frgH1 HIS 388 H 0.05 0.54 0.25 -0.55 8.41 8.70 1frgH1 HIS 388 HA -0.19 0.15 0.56 -0.75 4.63 4.40 1frgH1 HIS 388 HB2 -0.10 -0.10 0.14 -0.04 3.26 3.16 1frgH1 HIS 388 HB3 -0.85 0.03 -0.03 -0.04 3.20 2.31 1frgH1 HIS 388 HD2 -0.15 0.01 0.09 -0.04 6.97 6.87 1frgH1 HIS 388 HE1 -0.01 -0.04 -0.10 -0.04 7.75 7.55 1frgH1 THR 389 H -0.12 0.25 0.04 -0.55 8.28 7.91 1frgH1 THR 389 HA 0.04 0.24 1.10 -0.75 4.39 5.02 1frgH1 THR 389 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 1frgH1 THR 389 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1frgH1 PHE 390 H 0.22 0.59 0.28 -0.55 8.34 8.87 1frgH1 PHE 390 HA 0.05 0.10 0.73 -0.75 4.62 4.74 1frgH1 PHE 390 HB2 0.05 -0.05 0.19 -0.04 3.15 3.31 1frgH1 PHE 390 HB3 0.04 0.05 0.07 -0.04 3.06 3.17 1frgH1 PHE 390 HD2 0.05 0.24 0.03 -0.04 7.28 7.56 1frgH1 PHE 390 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 1frgH1 PHE 390 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.13 1frgH1 PRO 391 HA 0.07 -0.00 0.44 -0.51 4.44 4.43 1frgH1 PRO 391 HB2 0.09 0.06 -0.02 -0.04 2.28 2.37 1frgH1 PRO 391 HB3 0.06 0.01 0.14 -0.04 2.02 2.18 1frgH1 PRO 391 HG2 0.07 0.02 0.09 -0.04 2.03 2.18 1frgH1 PRO 391 HG3 0.05 0.05 0.12 -0.04 2.03 2.21 1frgH1 PRO 391 HD2 0.20 0.08 0.18 -0.04 3.68 4.10 1frgH1 PRO 391 HD3 0.10 0.16 0.32 -0.04 3.65 4.19 1frgH1 ALA 392 H 0.06 0.04 0.19 -0.55 8.40 8.14 1frgH1 ALA 392 HA 0.13 0.42 0.70 -0.75 4.34 4.84 1frgH1 ALA 392 HB3 0.03 -0.04 0.03 -0.04 1.41 1.39 1frgH1 VAL 393 H 0.14 0.40 0.42 -0.55 8.24 8.65 1frgH1 VAL 393 HA 0.09 0.13 0.87 -0.75 4.13 4.47 1frgH1 VAL 393 HB 0.04 -0.02 0.10 -0.04 2.12 2.20 1frgH1 VAL 393 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 1frgH1 VAL 393 HG23 0.06 0.03 -0.17 -0.04 0.95 0.82 1frgH1 LEU 394 H -0.03 0.17 0.15 -0.55 8.37 8.11 1frgH1 LEU 394 HA -0.40 0.36 0.91 -0.75 4.35 4.46 1frgH1 LEU 394 HB2 -0.51 -0.00 -0.08 -0.04 1.64 1.01 1frgH1 LEU 394 HB3 -0.16 -0.03 -0.02 -0.04 1.64 1.38 1frgH1 LEU 394 HG -0.32 -0.02 -0.25 -0.04 1.64 1.01 1frgH1 LEU 394 HD13 -0.77 0.02 -0.31 -0.04 0.93 -0.18 1frgH1 LEU 394 HD23 -0.13 -0.05 -0.18 -0.04 0.89 0.49 1frgH1 GLN 395 H -0.18 0.66 0.08 -0.55 8.47 8.49 1frgH1 GLN 395 HA -0.06 0.05 0.76 -0.75 4.36 4.35 1frgH1 GLN 395 HB2 -0.04 0.00 -0.03 -0.04 2.15 2.04 1frgH1 GLN 395 HB3 -0.04 0.04 -0.22 -0.04 2.02 1.76 1frgH1 GLN 395 HG2 -0.02 -0.02 -0.18 -0.04 2.40 2.14 1frgH1 GLN 395 HG3 -0.06 0.04 -0.24 -0.04 2.39 2.08 1frgH1 GLN 395 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1frgH1 GLN 395 HE22 -0.04 -0.01 0.07 -0.04 7.69 7.67 1frgH1 SER 396 H -0.07 0.14 0.09 -0.55 8.46 8.07 1frgH1 SER 396 HA -0.07 -0.01 0.41 -0.75 4.49 4.07 1frgH1 SER 396 HB2 -0.04 0.09 -0.19 -0.04 3.95 3.77 1frgH1 SER 396 HB3 -0.05 0.04 0.19 -0.04 3.93 4.06 1frgH1 ASP 397 H -0.12 0.04 -0.10 -0.55 8.40 7.68 1frgH1 ASP 397 HA -0.19 -0.05 0.27 -0.75 4.63 3.90 1frgH1 ASP 397 HB2 -0.13 0.30 -0.33 -0.04 2.71 2.51 1frgH1 ASP 397 HB3 -0.27 -0.02 0.08 -0.04 2.70 2.45 1frgH1 LEU 398 H -0.12 0.49 -0.60 -0.55 8.37 7.60 1frgH1 LEU 398 HA -0.00 0.29 0.95 -0.75 4.35 4.83 1frgH1 LEU 398 HB2 -0.04 0.07 0.09 -0.04 1.64 1.72 1frgH1 LEU 398 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.56 1frgH1 LEU 398 HG -0.05 -0.04 -0.37 -0.04 1.64 1.15 1frgH1 LEU 398 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1frgH1 LEU 398 HD23 0.08 0.05 -0.26 -0.04 0.89 0.72 1frgH1 TYR 399 H -0.12 0.62 0.29 -0.55 8.29 8.53 1frgH1 TYR 399 HA -0.18 0.34 1.13 -0.75 4.56 5.10 1frgH1 TYR 399 HB2 -1.51 0.06 0.00 -0.04 3.06 1.57 1frgH1 TYR 399 HB3 -0.74 -0.02 -0.07 -0.04 2.98 2.11 1frgH1 TYR 399 HD2 -0.21 0.13 -0.24 -0.04 7.15 6.79 1frgH1 TYR 399 HE2 -0.13 -0.02 -0.16 -0.04 6.85 6.50 1frgH1 THR 400 H 0.08 0.45 0.40 -0.55 8.28 8.66 1frgH1 THR 400 HA 0.14 0.26 0.64 -0.75 4.39 4.67 1frgH1 THR 400 HB 0.05 -0.02 0.12 -0.04 4.32 4.43 1frgH1 THR 400 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 1frgH1 LEU 401 H 0.21 0.65 0.33 -0.55 8.37 9.01 1frgH1 LEU 401 HA 0.15 0.30 0.81 -0.75 4.35 4.86 1frgH1 LEU 401 HB2 0.22 -0.06 -0.07 -0.04 1.64 1.69 1frgH1 LEU 401 HB3 0.12 -0.06 0.03 -0.04 1.64 1.69 1frgH1 LEU 401 HG 0.12 0.12 0.07 -0.04 1.64 1.90 1frgH1 LEU 401 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 1frgH1 LEU 401 HD23 -0.03 -0.04 -0.20 -0.04 0.89 0.59 1frgH1 SER 402 H 0.21 0.41 0.22 -0.55 8.46 8.74 1frgH1 SER 402 HA 0.13 0.18 0.83 -0.75 4.49 4.87 1frgH1 SER 402 HB2 0.11 0.03 0.00 -0.04 3.95 4.05 1frgH1 SER 402 HB3 0.08 0.02 -0.06 -0.04 3.93 3.93 1frgH1 SER 403 H 0.22 0.54 0.37 -0.55 8.46 9.04 1frgH1 SER 403 HA 0.35 0.48 1.30 -0.75 4.49 5.86 1frgH1 SER 403 HB2 0.13 -0.05 -0.12 -0.04 3.95 3.86 1frgH1 SER 403 HB3 0.25 -0.09 0.06 -0.04 3.93 4.11 1frgH1 SER 404 H 0.32 0.43 0.39 -0.55 8.46 9.04 1frgH1 SER 404 HA 0.14 0.29 1.20 -0.75 4.49 5.37 1frgH1 SER 404 HB2 0.08 0.08 0.08 -0.04 3.95 4.15 1frgH1 SER 404 HB3 0.28 -0.05 0.03 -0.04 3.93 4.15 1frgH1 VAL 405 H -0.38 0.70 0.33 -0.55 8.24 8.35 1frgH1 VAL 405 HA -0.41 0.36 0.75 -0.75 4.13 4.07 1frgH1 VAL 405 HB -2.14 -0.02 -0.17 -0.04 2.12 -0.26 1frgH1 VAL 405 HG13 -1.00 -0.02 -0.13 -0.04 0.97 -0.22 1frgH1 VAL 405 HG23 -0.51 0.00 -0.18 -0.04 0.95 0.22 1frgH1 THR 406 H -0.21 0.54 0.21 -0.55 8.28 8.27 1frgH1 THR 406 HA -0.13 0.21 1.05 -0.75 4.39 4.77 1frgH1 THR 406 HB -0.07 -0.02 0.21 -0.04 4.32 4.39 1frgH1 THR 406 HG23 -0.03 -0.03 -0.15 -0.04 1.22 0.97 1frgH1 VAL 407 H -0.10 0.73 0.33 -0.55 8.24 8.65 1frgH1 VAL 407 HA -0.05 0.14 0.89 -0.75 4.13 4.36 1frgH1 VAL 407 HB 0.00 -0.03 0.11 -0.04 2.12 2.17 1frgH1 VAL 407 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 1frgH1 VAL 407 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.91 1frgH1 THR 408 H -0.00 0.10 0.19 -0.55 8.28 8.03 1frgH1 THR 408 HA 0.01 0.27 0.81 -0.75 4.39 4.73 1frgH1 THR 408 HB 0.01 -0.07 0.13 -0.04 4.32 4.35 1frgH1 THR 408 HG23 0.00 0.03 0.11 -0.04 1.22 1.32 1frgH1 SER 409 H 0.03 0.58 0.03 -0.55 8.46 8.56 1frgH1 SER 409 HA 0.11 0.12 0.33 -0.75 4.49 4.30 1frgH1 SER 409 HB2 0.04 0.01 -0.05 -0.04 3.95 3.91 1frgH1 SER 409 HB3 0.06 0.06 -0.16 -0.04 3.93 3.86 1frgH1 SER 410 H 0.03 -0.01 -0.51 -0.55 8.46 7.42 1frgH1 SER 410 HA -0.00 0.11 0.50 -0.75 4.49 4.35 1frgH1 SER 410 HB2 0.01 -0.02 -0.06 -0.04 3.95 3.83 1frgH1 SER 410 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1frgH1 THR 411 H 0.05 0.48 -0.23 -0.55 8.28 8.02 1frgH1 THR 411 HA 0.03 0.06 0.58 -0.75 4.39 4.31 1frgH1 THR 411 HB 0.09 0.09 0.14 -0.04 4.32 4.60 1frgH1 THR 411 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.11 1frgH1 TRP 412 H 0.23 0.23 0.02 -0.55 7.97 7.91 1frgH1 TRP 412 HA -0.00 0.31 0.61 -0.75 4.62 4.78 1frgH1 TRP 412 HB2 -0.03 -0.06 -0.04 -0.04 3.23 3.07 1frgH1 TRP 412 HB3 -0.02 -0.02 0.03 -0.04 3.23 3.18 1frgH1 TRP 412 HD1 0.02 -0.01 0.00 -0.04 7.22 7.19 1frgH1 TRP 412 HE1 0.03 0.29 0.16 -0.04 10.20 10.64 1frgH1 TRP 412 HE3 -0.01 -0.04 -0.22 -0.04 7.59 7.28 1frgH1 TRP 412 HZ2 0.03 0.03 -0.16 -0.04 7.44 7.29 1frgH1 TRP 412 HZ3 0.00 -0.06 -0.14 -0.04 7.13 6.90 1frgH1 TRP 412 HH2 0.01 0.02 -0.10 -0.04 7.19 7.09 1frgH1 PRO 413 HA -1.61 0.07 0.33 -0.51 4.44 2.72 1frgH1 PRO 413 HB2 -0.55 0.02 -0.12 -0.04 2.28 1.59 1frgH1 PRO 413 HB3 -1.29 0.00 0.06 -0.04 2.02 0.76 1frgH1 PRO 413 HG2 -0.54 0.00 0.00 -0.04 2.03 1.45 1frgH1 PRO 413 HG3 -1.53 0.01 -0.09 -0.04 2.03 0.38 1frgH1 PRO 413 HD2 -0.32 0.04 0.12 -0.04 3.68 3.48 1frgH1 PRO 413 HD3 -0.32 0.24 0.57 -0.04 3.65 4.10 1frgH1 SER 414 H -0.20 0.20 -0.12 -0.55 8.46 7.79 1frgH1 SER 414 HA -0.11 -0.04 0.39 -0.75 4.49 3.98 1frgH1 SER 414 HB2 -0.04 0.02 0.19 -0.04 3.95 4.08 1frgH1 SER 414 HB3 -0.05 -0.09 0.09 -0.04 3.93 3.84 1frgH1 GLN 415 H -0.02 0.71 0.13 -0.55 8.47 8.74 1frgH1 GLN 415 HA 0.03 -0.02 0.43 -0.75 4.36 4.04 1frgH1 GLN 415 HB2 0.08 0.03 -0.10 -0.04 2.15 2.11 1frgH1 GLN 415 HB3 0.08 0.06 -0.12 -0.04 2.02 2.00 1frgH1 GLN 415 HG2 0.04 -0.07 -0.01 -0.04 2.40 2.32 1frgH1 GLN 415 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 1frgH1 GLN 415 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1frgH1 GLN 415 HE22 0.00 0.01 -0.12 -0.04 7.69 7.55 1frgH1 SER 416 H 0.07 0.06 0.14 -0.55 8.46 8.18 1frgH1 SER 416 HA 0.20 0.19 0.61 -0.75 4.49 4.72 1frgH1 SER 416 HB2 0.08 -0.06 0.11 -0.04 3.95 4.04 1frgH1 SER 416 HB3 0.12 -0.05 -0.04 -0.04 3.93 3.92 1frgH1 ILE 417 H 0.36 0.31 0.14 -0.55 8.25 8.50 1frgH1 ILE 417 HA 0.17 0.15 0.76 -0.75 4.18 4.51 1frgH1 ILE 417 HB 0.03 0.01 0.07 -0.04 1.89 1.96 1frgH1 ILE 417 HG12 0.31 0.08 -0.31 -0.04 1.49 1.53 1frgH1 ILE 417 HG13 -0.02 -0.01 -0.10 -0.04 1.21 1.04 1frgH1 ILE 417 HG23 0.14 0.00 -0.14 -0.04 0.93 0.90 1frgH1 ILE 417 HD13 0.07 0.01 -0.11 -0.04 0.88 0.81 1frgH1 THR 418 H 0.20 0.16 0.11 -0.55 8.28 8.20 1frgH1 THR 418 HA 0.13 0.33 0.98 -0.75 4.39 5.08 1frgH1 THR 418 HB 0.08 -0.13 0.03 -0.04 4.32 4.26 1frgH1 THR 418 HG23 0.02 0.02 -0.32 -0.04 1.22 0.90 1frgH1 CYS 419 H 0.01 0.85 0.30 -0.55 8.50 9.10 1frgH1 CYS 419 HA -0.60 0.19 0.87 -0.75 4.58 4.28 1frgH1 CYS 419 HB2 -0.33 0.02 -0.06 -0.04 2.97 2.55 1frgH1 CYS 419 HB3 -0.16 0.01 0.13 -0.04 2.97 2.91 1frgH1 ASN 420 H -0.34 0.69 0.27 -0.55 8.53 8.60 1frgH1 ASN 420 HA -0.14 0.30 1.26 -0.75 4.76 5.43 1frgH1 ASN 420 HB2 -0.10 0.07 -0.07 -0.04 2.88 2.74 1frgH1 ASN 420 HB3 -0.07 0.00 0.00 -0.04 2.79 2.68 1frgH1 ASN 420 HD21 -0.07 -0.17 -0.52 -0.04 7.03 6.24 1frgH1 ASN 420 HD22 -0.13 0.01 -0.04 -0.04 7.74 7.54 1frgH1 VAL 421 H -0.13 0.71 0.29 -0.55 8.24 8.56 1frgH1 VAL 421 HA -0.17 0.41 0.98 -0.75 4.13 4.60 1frgH1 VAL 421 HB -0.15 -0.03 0.01 -0.04 2.12 1.91 1frgH1 VAL 421 HG13 -0.21 -0.01 -0.29 -0.04 0.97 0.42 1frgH1 VAL 421 HG23 -0.22 -0.02 -0.35 -0.04 0.95 0.31 1frgH1 ALA 422 H -0.11 0.48 0.30 -0.55 8.40 8.52 1frgH1 ALA 422 HA -0.06 0.33 1.12 -0.75 4.34 4.98 1frgH1 ALA 422 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.40 1frgH1 HIS 423 H 0.01 0.72 0.15 -0.55 8.41 8.75 1frgH1 HIS 423 HA -0.16 0.25 0.89 -0.75 4.63 4.86 1frgH1 HIS 423 HB2 -0.20 -0.02 -0.05 -0.04 3.26 2.95 1frgH1 HIS 423 HB3 -0.09 -0.06 0.15 -0.04 3.20 3.16 1frgH1 HIS 423 HD2 -0.11 0.39 -0.07 -0.04 6.97 7.13 1frgH1 HIS 423 HE1 0.11 0.43 -0.08 -0.04 7.75 8.16 1frgH1 PRO 424 HA -0.08 0.01 0.23 -0.51 4.44 4.09 1frgH1 PRO 424 HB2 -0.07 0.06 0.08 -0.04 2.28 2.31 1frgH1 PRO 424 HB3 -0.05 0.01 0.07 -0.04 2.02 2.00 1frgH1 PRO 424 HG2 -0.06 -0.01 0.07 -0.04 2.03 2.00 1frgH1 PRO 424 HG3 -0.05 0.04 -0.02 -0.04 2.03 1.97 1frgH1 PRO 424 HD2 0.01 0.44 0.13 -0.04 3.68 4.22 1frgH1 PRO 424 HD3 -0.04 0.10 -0.16 -0.04 3.65 3.51 1frgH1 ALA 425 H -0.20 0.22 -0.15 -0.55 8.40 7.72 1frgH1 ALA 425 HA -0.15 -0.01 0.17 -0.75 4.34 3.59 1frgH1 ALA 425 HB3 -0.22 0.03 0.00 -0.04 1.41 1.19 1frgH1 SER 426 H -0.40 0.48 -0.16 -0.55 8.46 7.84 1frgH1 SER 426 HA -0.11 0.13 0.45 -0.75 4.49 4.21 1frgH1 SER 426 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 1frgH1 SER 426 HB3 -0.08 0.11 -0.09 -0.04 3.93 3.82 1frgH1 SER 427 H -0.13 0.61 0.29 -0.55 8.46 8.68 1frgH1 SER 427 HA -0.05 -0.03 0.32 -0.75 4.49 3.97 1frgH1 SER 427 HB2 -0.03 0.19 0.08 -0.04 3.95 4.15 1frgH1 SER 427 HB3 -0.03 -0.07 0.17 -0.04 3.93 3.96 1frgH1 THR 428 H -0.04 0.23 -0.06 -0.55 8.28 7.86 1frgH1 THR 428 HA -0.01 0.19 0.79 -0.75 4.39 4.61 1frgH1 THR 428 HB 0.08 -0.12 0.09 -0.04 4.32 4.33 1frgH1 THR 428 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.04 1frgH1 LYS 429 H -0.02 0.45 0.12 -0.55 8.42 8.41 1frgH1 LYS 429 HA -0.05 0.18 0.74 -0.75 4.32 4.44 1frgH1 LYS 429 HB2 -0.03 -0.02 -0.10 -0.04 1.87 1.68 1frgH1 LYS 429 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.78 1frgH1 LYS 429 HG2 -0.04 0.00 -0.09 -0.04 1.46 1.29 1frgH1 LYS 429 HG3 -0.05 -0.01 0.05 -0.04 1.46 1.41 1frgH1 LYS 429 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 1frgH1 LYS 429 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1frgH1 LYS 429 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.80 1frgH1 LYS 429 HE3 -0.04 -0.00 -0.07 -0.04 2.99 2.84 1frgH1 VAL 430 H -0.07 0.70 0.25 -0.55 8.24 8.58 1frgH1 VAL 430 HA -0.04 0.12 0.65 -0.75 4.13 4.10 1frgH1 VAL 430 HB -0.08 0.02 0.06 -0.04 2.12 2.07 1frgH1 VAL 430 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 1frgH1 VAL 430 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 1frgH1 ASP 431 H -0.03 0.29 0.11 -0.55 8.40 8.22 1frgH1 ASP 431 HA -0.06 0.21 0.77 -0.75 4.63 4.80 1frgH1 ASP 431 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1frgH1 ASP 431 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 1frgH1 LYS 432 H -0.05 0.75 0.24 -0.55 8.42 8.80 1frgH1 LYS 432 HA 0.01 0.17 0.96 -0.75 4.32 4.72 1frgH1 LYS 432 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 1frgH1 LYS 432 HB3 0.02 0.06 -0.09 -0.04 1.79 1.75 1frgH1 LYS 432 HG2 -0.05 -0.12 -0.34 -0.04 1.46 0.92 1frgH1 LYS 432 HG3 -0.03 0.05 -0.22 -0.04 1.46 1.21 1frgH1 LYS 432 HD2 0.03 0.02 0.05 -0.04 1.69 1.76 1frgH1 LYS 432 HD3 0.01 0.08 0.12 -0.04 1.68 1.84 1frgH1 LYS 432 HE2 -0.04 -0.10 -0.03 -0.04 2.99 2.78 1frgH1 LYS 432 HE3 -0.01 0.26 0.09 -0.04 2.99 3.29 1frgH1 LYS 433 H 0.05 0.21 0.12 -0.55 8.42 8.24 1frgH1 LYS 433 HA 0.10 0.05 0.64 -0.75 4.32 4.36 1frgH1 LYS 433 HB2 0.08 -0.00 0.15 -0.04 1.87 2.05 1frgH1 LYS 433 HB3 0.12 0.06 -0.14 -0.04 1.79 1.79 1frgH1 LYS 433 HG2 0.08 0.04 -0.03 -0.04 1.46 1.50 1frgH1 LYS 433 HG3 0.09 -0.03 -0.06 -0.04 1.46 1.42 1frgH1 LYS 433 HD2 0.04 -0.05 -0.08 -0.04 1.69 1.56 1frgH1 LYS 433 HD3 0.05 0.03 0.00 -0.04 1.68 1.72 1frgH1 LYS 433 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1frgH1 LYS 433 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.93 1frgH1 ILE 434 H 0.16 0.63 0.29 -0.55 8.25 8.78 1frgH1 ILE 434 HA 0.10 0.05 0.58 -0.75 4.18 4.15 1frgH1 ILE 434 HB -0.01 -0.01 0.21 -0.04 1.89 2.04 1frgH1 ILE 434 HG12 0.22 0.03 -0.08 -0.04 1.49 1.62 1frgH1 ILE 434 HG13 0.16 -0.05 -0.11 -0.04 1.21 1.17 1frgH1 ILE 434 HG23 -0.32 -0.01 -0.14 -0.04 0.93 0.43 1frgH1 ILE 434 HD13 0.13 0.01 -0.11 -0.04 0.88 0.86 1frgH1 GLU 435 H 0.15 0.31 0.13 -0.55 8.60 8.64 1frgH1 GLU 435 HA 0.27 0.17 0.71 -0.75 4.29 4.69 1frgH1 GLU 435 HB2 0.11 0.05 0.10 -0.04 2.09 2.32 1frgH1 GLU 435 HB3 0.11 -0.16 -0.03 -0.04 1.99 1.88 1frgH1 GLU 435 HG2 0.11 0.08 -0.09 -0.04 2.34 2.40 1frgH1 GLU 435 HG3 0.08 0.02 0.02 -0.04 2.34 2.41 1frgH1 PRO 436 HA 0.28 0.18 0.64 -0.51 4.44 5.03 1frgH1 PRO 436 HB2 0.11 0.04 -0.07 -0.04 2.28 2.32 1frgH1 PRO 436 HB3 0.45 0.04 0.03 -0.04 2.02 2.50 1frgH1 PRO 436 HG2 0.00 -0.07 0.06 -0.04 2.03 1.98 1frgH1 PRO 436 HG3 -0.25 0.08 0.05 -0.04 2.03 1.86 1frgH1 PRO 436 HD2 0.16 0.05 0.27 -0.04 3.68 4.12 1frgH1 PRO 436 HD3 0.59 0.29 0.17 -0.04 3.65 4.65 1frgH1 ARG 437 H 0.09 0.03 -0.15 -0.55 8.46 7.88 1frgH1 ARG 437 HA 0.05 0.16 0.31 -0.75 4.34 4.10 1frgH1 ARG 437 HB2 0.03 0.12 -0.09 -0.04 1.90 1.93 1frgH1 ARG 437 HB3 0.02 -0.02 -0.12 -0.04 1.80 1.64 1frgH1 ARG 437 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1frgH1 ARG 437 HG3 0.01 -0.01 0.01 -0.04 1.67 1.63 1frgH1 ARG 437 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1frgH1 ARG 437 HD3 0.02 0.04 0.02 -0.04 3.22 3.26