============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 3 1.000 61.372 39.103 33.810 -99.200 -91.000 PHE 5 1.000 57.702 37.953 28.425 -99.200 -91.000 PHE 37 1.000 57.199 27.550 35.653 -99.200 -91.000 TRP 39 1.040 50.990 28.152 34.167 -99.200 -91.000 TRP6 39 1.020 51.159 30.218 33.029 -99.200 -91.000 PHE 40 1.000 46.880 29.225 40.735 -99.200 -91.000 HIS 47 0.900 46.140 20.643 37.925 -99.200 -91.000 HIS 52 0.900 58.499 23.849 26.475 -99.200 -91.000 HIS 72 0.900 41.702 30.829 19.547 -99.200 -91.000 TRP 75 1.040 43.795 37.871 25.374 -99.200 -91.000 TRP6 75 1.020 45.405 37.998 27.096 -99.200 -91.000 PHE 81 1.000 44.063 33.891 30.765 -99.200 -91.000 PHE 90 1.000 62.765 31.695 43.022 -99.200 -91.000 TYR 111 0.840 43.124 54.960 4.990 -99.200 -91.000 PHE 134 1.000 46.597 50.182 15.631 -99.200 -91.000 TYR 135 0.840 42.905 51.764 23.898 -99.200 -91.000 TYR 140 0.840 50.343 38.973 11.735 -99.200 -91.000 TRP 143 1.040 53.333 45.180 3.175 -99.200 -91.000 TRP6 143 1.020 51.926 46.171 1.549 -99.200 -91.000 TYR 153 0.840 56.107 41.900 6.667 -99.200 -91.000 TYR 166 0.840 48.815 52.832 21.223 -99.200 -91.000 PHE 167 1.000 51.025 56.826 14.148 -99.200 -91.000 TYR 169 0.840 52.878 55.667 8.436 -99.200 -91.000 TRP 179 1.040 55.437 49.527 -8.323 -99.200 -91.000 TRP6 179 1.020 53.512 49.230 -6.992 -99.200 -91.000 PHE 185 1.000 53.594 44.381 -5.081 -99.200 -91.000 HIS 191 0.900 42.481 46.276 16.723 -99.200 -91.000 HIS 195 0.900 31.394 42.852 11.021 -99.200 -91.000 HIS 197 0.900 38.374 38.185 15.907 -99.200 -91.000 HIS 198 0.900 38.986 39.281 7.600 -99.200 -91.000 HIS 205 0.900 49.873 52.540 -13.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i1aC1 SER 239 HA -0.26 -0.09 0.24 -0.75 4.49 3.63 1i1aC1 SER 239 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.90 1i1aC1 SER 239 HB3 0.00 -0.09 -0.04 -0.04 3.93 3.76 1i1aC1 VAL 240 H -0.50 0.11 0.14 -0.55 8.24 7.44 1i1aC1 VAL 240 HA -0.27 0.40 1.26 -0.75 4.13 4.77 1i1aC1 VAL 240 HB -0.26 -0.07 -0.02 -0.04 2.12 1.74 1i1aC1 VAL 240 HG13 -0.08 -0.01 -0.22 -0.04 0.97 0.62 1i1aC1 VAL 240 HG23 -0.14 0.00 -0.18 -0.04 0.95 0.60 1i1aC1 PHE 241 H -0.03 0.62 0.39 -0.55 8.34 8.76 1i1aC1 PHE 241 HA -0.17 0.13 0.95 -0.75 4.62 4.77 1i1aC1 PHE 241 HB2 0.06 -0.05 0.06 -0.04 3.15 3.18 1i1aC1 PHE 241 HB3 -0.51 0.03 -0.01 -0.04 3.06 2.53 1i1aC1 PHE 241 HD2 0.02 -0.00 -0.05 -0.04 7.28 7.20 1i1aC1 PHE 241 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 1i1aC1 PHE 241 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.19 1i1aC1 ILE 242 H -0.20 0.20 0.18 -0.55 8.25 7.89 1i1aC1 ILE 242 HA -0.03 0.39 1.09 -0.75 4.18 4.87 1i1aC1 ILE 242 HB -0.04 -0.06 -0.08 -0.04 1.89 1.67 1i1aC1 ILE 242 HG12 0.11 -0.06 -0.24 -0.04 1.49 1.27 1i1aC1 ILE 242 HG13 0.11 0.07 -0.27 -0.04 1.21 1.09 1i1aC1 ILE 242 HG23 -0.04 -0.01 0.04 -0.04 0.93 0.88 1i1aC1 ILE 242 HD13 0.18 0.02 -0.16 -0.04 0.88 0.88 1i1aC1 PHE 243 H 0.15 0.76 0.37 -0.55 8.34 9.06 1i1aC1 PHE 243 HA 0.07 0.20 0.96 -0.75 4.62 5.09 1i1aC1 PHE 243 HB2 0.04 -0.09 0.08 -0.04 3.15 3.14 1i1aC1 PHE 243 HB3 0.01 0.08 0.05 -0.04 3.06 3.16 1i1aC1 PHE 243 HD2 0.07 0.02 -0.11 -0.04 7.28 7.22 1i1aC1 PHE 243 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.29 1i1aC1 PHE 243 HZ -0.11 -0.02 -0.09 -0.04 7.32 7.06 1i1aC1 PRO 244 HA -0.19 0.07 0.51 -0.51 4.44 4.32 1i1aC1 PRO 244 HB2 -0.19 0.11 0.03 -0.04 2.28 2.18 1i1aC1 PRO 244 HB3 0.22 -0.00 0.03 -0.04 2.02 2.23 1i1aC1 PRO 244 HG2 0.01 0.04 -0.10 -0.04 2.03 1.94 1i1aC1 PRO 244 HG3 0.11 0.03 0.03 -0.04 2.03 2.16 1i1aC1 PRO 244 HD2 0.22 0.06 0.22 -0.04 3.68 4.14 1i1aC1 PRO 244 HD3 0.15 0.16 0.17 -0.04 3.65 4.09 1i1aC1 PRO 245 HA -0.28 0.13 0.56 -0.51 4.44 4.34 1i1aC1 PRO 245 HB2 -0.64 0.06 -0.14 -0.04 2.28 1.52 1i1aC1 PRO 245 HB3 -0.45 -0.15 0.02 -0.04 2.02 1.40 1i1aC1 PRO 245 HG2 -1.28 0.02 -0.12 -0.04 2.03 0.61 1i1aC1 PRO 245 HG3 -0.68 0.08 -0.29 -0.04 2.03 1.09 1i1aC1 PRO 245 HD2 -1.66 0.10 0.08 -0.04 3.68 2.15 1i1aC1 PRO 245 HD3 -1.27 0.09 0.14 -0.04 3.65 2.57 1i1aC1 LYS 246 H -0.19 0.08 0.18 -0.55 8.42 7.94 1i1aC1 LYS 246 HA -0.08 0.15 0.46 -0.75 4.32 4.09 1i1aC1 LYS 246 HB2 -0.11 -0.05 0.16 -0.04 1.87 1.82 1i1aC1 LYS 246 HB3 -0.06 -0.14 0.05 -0.04 1.79 1.59 1i1aC1 LYS 246 HG2 -0.03 0.01 0.06 -0.04 1.46 1.45 1i1aC1 LYS 246 HG3 -0.04 0.08 0.08 -0.04 1.46 1.53 1i1aC1 LYS 246 HD2 -0.09 0.07 0.08 -0.04 1.69 1.70 1i1aC1 LYS 246 HD3 -0.09 -0.03 0.08 -0.04 1.68 1.60 1i1aC1 LYS 246 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 1i1aC1 LYS 246 HE3 -0.06 0.04 0.01 -0.04 2.99 2.93 1i1aC1 THR 247 H -0.03 0.22 0.14 -0.55 8.28 8.06 1i1aC1 THR 247 HA -0.09 0.12 0.28 -0.75 4.39 3.95 1i1aC1 THR 247 HB 0.05 0.03 -0.09 -0.04 4.32 4.27 1i1aC1 THR 247 HG23 -0.01 0.00 -0.29 -0.04 1.22 0.89 1i1aC1 LYS 248 H -0.07 0.04 -0.28 -0.55 8.42 7.55 1i1aC1 LYS 248 HA -0.21 0.12 0.29 -0.75 4.32 3.77 1i1aC1 LYS 248 HB2 -0.42 0.00 0.04 -0.04 1.87 1.45 1i1aC1 LYS 248 HB3 -0.21 -0.05 0.01 -0.04 1.79 1.49 1i1aC1 LYS 248 HG2 -0.31 0.02 -0.16 -0.04 1.46 0.98 1i1aC1 LYS 248 HG3 -0.89 0.02 -0.07 -0.04 1.46 0.48 1i1aC1 LYS 248 HD2 -0.52 0.00 -0.05 -0.04 1.69 1.07 1i1aC1 LYS 248 HD3 -0.22 -0.01 -0.09 -0.04 1.68 1.32 1i1aC1 LYS 248 HE2 -0.23 0.00 -0.10 -0.04 2.99 2.62 1i1aC1 LYS 248 HE3 -0.44 0.01 -0.09 -0.04 2.99 2.43 1i1aC1 ASP 249 H -0.12 0.03 -0.22 -0.55 8.40 7.54 1i1aC1 ASP 249 HA -0.05 0.05 0.22 -0.75 4.63 4.10 1i1aC1 ASP 249 HB2 -0.17 0.02 -0.06 -0.04 2.71 2.45 1i1aC1 ASP 249 HB3 -0.13 -0.00 -0.47 -0.04 2.70 2.05 1i1aC1 VAL 250 H -0.13 0.33 -0.48 -0.55 8.24 7.40 1i1aC1 VAL 250 HA -0.02 0.05 0.42 -0.75 4.13 3.83 1i1aC1 VAL 250 HB -0.14 0.06 -0.01 -0.04 2.12 1.98 1i1aC1 VAL 250 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 1i1aC1 VAL 250 HG23 -0.54 -0.02 -0.12 -0.04 0.95 0.24 1i1aC1 LEU 251 H -0.02 0.48 -0.20 -0.55 8.37 8.08 1i1aC1 LEU 251 HA 0.03 0.11 0.63 -0.75 4.35 4.36 1i1aC1 LEU 251 HB2 -0.02 0.06 0.01 -0.04 1.64 1.65 1i1aC1 LEU 251 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 1i1aC1 LEU 251 HG -0.10 0.07 -0.07 -0.04 1.64 1.50 1i1aC1 LEU 251 HD13 -0.09 -0.02 -0.31 -0.04 0.93 0.46 1i1aC1 LEU 251 HD23 -0.49 0.00 -0.11 -0.04 0.89 0.24 1i1aC1 THR 252 H 0.05 0.42 -0.33 -0.55 8.28 7.87 1i1aC1 THR 252 HA -0.01 0.11 0.85 -0.75 4.39 4.59 1i1aC1 THR 252 HB -0.04 0.03 0.01 -0.04 4.32 4.28 1i1aC1 THR 252 HG23 -0.07 0.05 -0.08 -0.04 1.22 1.08 1i1aC1 ILE 253 H -0.15 0.17 0.05 -0.55 8.25 7.78 1i1aC1 ILE 253 HA -1.15 0.16 0.32 -0.75 4.18 2.76 1i1aC1 ILE 253 HB -0.20 0.02 0.12 -0.04 1.89 1.79 1i1aC1 ILE 253 HG12 -0.20 0.00 0.05 -0.04 1.49 1.30 1i1aC1 ILE 253 HG13 -0.63 0.02 0.08 -0.04 1.21 0.63 1i1aC1 ILE 253 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.65 1i1aC1 ILE 253 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.75 1i1aC1 THR 254 H -0.07 0.00 -0.25 -0.55 8.28 7.41 1i1aC1 THR 254 HA -0.02 0.06 0.43 -0.75 4.39 4.11 1i1aC1 THR 254 HB -0.04 -0.06 0.05 -0.04 4.32 4.22 1i1aC1 THR 254 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.99 1i1aC1 LEU 255 H 0.05 0.47 -0.33 -0.55 8.37 8.02 1i1aC1 LEU 255 HA 0.00 0.12 0.81 -0.75 4.35 4.53 1i1aC1 LEU 255 HB2 0.03 0.23 0.05 -0.04 1.64 1.91 1i1aC1 LEU 255 HB3 -0.03 -0.15 0.04 -0.04 1.64 1.46 1i1aC1 LEU 255 HG -0.03 -0.08 -0.15 -0.04 1.64 1.34 1i1aC1 LEU 255 HD13 -0.08 0.00 -0.19 -0.04 0.93 0.62 1i1aC1 LEU 255 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 1i1aC1 THR 256 H -0.05 0.06 0.08 -0.55 8.28 7.83 1i1aC1 THR 256 HA -0.14 0.47 1.38 -0.75 4.39 5.35 1i1aC1 THR 256 HB -0.07 -0.08 0.11 -0.04 4.32 4.25 1i1aC1 THR 256 HG23 -0.12 -0.01 -0.20 -0.04 1.22 0.85 1i1aC1 PRO 257 HA -0.25 -0.09 0.42 -0.51 4.44 4.00 1i1aC1 PRO 257 HB2 -0.41 -0.00 -0.14 -0.04 2.28 1.69 1i1aC1 PRO 257 HB3 -0.33 -0.02 -0.30 -0.04 2.02 1.33 1i1aC1 PRO 257 HG2 -0.40 0.17 0.14 -0.04 2.03 1.90 1i1aC1 PRO 257 HG3 -0.73 -0.00 -0.04 -0.04 2.03 1.22 1i1aC1 PRO 257 HD2 -0.47 0.17 0.34 -0.04 3.68 3.68 1i1aC1 PRO 257 HD3 -0.43 0.43 -0.11 -0.04 3.65 3.50 1i1aC1 LYS 258 H -0.24 0.11 0.23 -0.55 8.42 7.96 1i1aC1 LYS 258 HA -0.27 0.33 1.04 -0.75 4.32 4.66 1i1aC1 LYS 258 HB2 -0.15 -0.06 -0.03 -0.04 1.87 1.59 1i1aC1 LYS 258 HB3 -0.20 -0.04 -0.22 -0.04 1.79 1.28 1i1aC1 LYS 258 HG2 -0.18 -0.01 -0.31 -0.04 1.46 0.93 1i1aC1 LYS 258 HG3 -0.15 0.17 -0.28 -0.04 1.46 1.15 1i1aC1 LYS 258 HD2 -0.09 -0.03 -0.11 -0.04 1.69 1.42 1i1aC1 LYS 258 HD3 -0.13 -0.03 -0.24 -0.04 1.68 1.24 1i1aC1 LYS 258 HE2 -0.10 0.00 -0.12 -0.04 2.99 2.74 1i1aC1 LYS 258 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.84 1i1aC1 VAL 259 H -0.34 0.66 0.27 -0.55 8.24 8.28 1i1aC1 VAL 259 HA -0.17 0.21 0.83 -0.75 4.13 4.25 1i1aC1 VAL 259 HB -0.27 -0.04 0.11 -0.04 2.12 1.88 1i1aC1 VAL 259 HG13 0.38 0.01 -0.25 -0.04 0.97 1.08 1i1aC1 VAL 259 HG23 -0.39 -0.01 -0.08 -0.04 0.95 0.44 1i1aC1 THR 260 H 0.12 0.64 0.27 -0.55 8.28 8.75 1i1aC1 THR 260 HA 0.16 0.31 1.28 -0.75 4.39 5.39 1i1aC1 THR 260 HB 0.32 -0.04 0.02 -0.04 4.32 4.58 1i1aC1 THR 260 HG23 0.16 -0.00 -0.18 -0.04 1.22 1.15 1i1aC1 CYS 261 H 0.31 0.59 0.33 -0.55 8.50 9.17 1i1aC1 CYS 261 HA 0.17 0.44 1.13 -0.75 4.58 5.56 1i1aC1 CYS 261 HB2 0.23 -0.00 -0.01 -0.04 2.97 3.15 1i1aC1 CYS 261 HB3 0.08 -0.06 0.04 -0.04 2.97 3.00 1i1aC1 VAL 262 H 0.24 0.73 0.39 -0.55 8.24 9.05 1i1aC1 VAL 262 HA 0.27 0.29 1.25 -0.75 4.13 5.18 1i1aC1 VAL 262 HB 0.51 -0.06 0.07 -0.04 2.12 2.60 1i1aC1 VAL 262 HG13 0.25 0.04 -0.08 -0.04 0.97 1.14 1i1aC1 VAL 262 HG23 0.34 -0.01 -0.16 -0.04 0.95 1.08 1i1aC1 VAL 263 H 0.25 0.51 0.30 -0.55 8.24 8.76 1i1aC1 VAL 263 HA 0.07 0.42 1.21 -0.75 4.13 5.08 1i1aC1 VAL 263 HB 0.14 -0.12 0.10 -0.04 2.12 2.20 1i1aC1 VAL 263 HG13 0.13 0.04 -0.15 -0.04 0.97 0.94 1i1aC1 VAL 263 HG23 0.17 -0.01 -0.20 -0.04 0.95 0.87 1i1aC1 VAL 264 H 0.12 0.62 0.28 -0.55 8.24 8.71 1i1aC1 VAL 264 HA 0.13 0.14 1.08 -0.75 4.13 4.73 1i1aC1 VAL 264 HB 0.14 -0.16 0.12 -0.04 2.12 2.17 1i1aC1 VAL 264 HG13 0.25 -0.01 -0.14 -0.04 0.97 1.03 1i1aC1 VAL 264 HG23 0.23 0.03 -0.12 -0.04 0.95 1.06 1i1aC1 ASP 265 H 0.09 0.02 0.07 -0.55 8.40 8.03 1i1aC1 ASP 265 HA 0.07 -0.17 0.38 -0.75 4.63 4.15 1i1aC1 ASP 265 HB2 0.08 0.32 -0.03 -0.04 2.71 3.04 1i1aC1 ASP 265 HB3 0.07 -0.06 0.08 -0.04 2.70 2.75 1i1aC1 ILE 266 H 0.05 -0.07 0.09 -0.55 8.25 7.78 1i1aC1 ILE 266 HA 0.03 0.20 0.71 -0.75 4.18 4.37 1i1aC1 ILE 266 HB 0.03 -0.09 0.12 -0.04 1.89 1.90 1i1aC1 ILE 266 HG12 0.04 0.11 -0.16 -0.04 1.49 1.44 1i1aC1 ILE 266 HG13 0.08 0.14 -0.97 -0.04 1.21 0.41 1i1aC1 ILE 266 HG23 -0.04 -0.06 -0.03 -0.04 0.93 0.75 1i1aC1 ILE 266 HD13 0.02 -0.03 -0.24 -0.04 0.88 0.59 1i1aC1 SER 267 H 0.02 0.26 -0.01 -0.55 8.46 8.18 1i1aC1 SER 267 HA 0.02 0.23 0.59 -0.75 4.49 4.57 1i1aC1 SER 267 HB2 0.01 0.06 0.21 -0.04 3.95 4.19 1i1aC1 SER 267 HB3 0.02 -0.00 0.11 -0.04 3.93 4.02 1i1aC1 GLN 268 H -0.00 0.33 -0.87 -0.55 8.47 7.39 1i1aC1 GLN 268 HA -0.01 -0.03 0.27 -0.75 4.36 3.83 1i1aC1 GLN 268 HB2 -0.00 0.27 0.41 -0.04 2.15 2.79 1i1aC1 GLN 268 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.12 1i1aC1 GLN 268 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.32 1i1aC1 GLN 268 HG3 0.01 -0.02 -0.36 -0.04 2.39 1.98 1i1aC1 GLN 268 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 1i1aC1 GLN 268 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 1i1aC1 ASN 269 H -0.05 -0.00 -0.10 -0.55 8.53 7.83 1i1aC1 ASN 269 HA -0.05 0.25 0.68 -0.75 4.76 4.89 1i1aC1 ASN 269 HB2 -0.14 -0.05 0.11 -0.04 2.88 2.76 1i1aC1 ASN 269 HB3 -0.12 -0.04 0.13 -0.04 2.79 2.72 1i1aC1 ASN 269 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.99 1i1aC1 ASN 269 HD22 -0.09 0.03 -0.01 -0.04 7.74 7.62 1i1aC1 ASP 270 H -0.14 0.11 0.01 -0.55 8.40 7.83 1i1aC1 ASP 270 HA -0.06 0.28 0.82 -0.75 4.63 4.92 1i1aC1 ASP 270 HB2 -0.08 0.04 0.19 -0.04 2.71 2.82 1i1aC1 ASP 270 HB3 -0.07 0.11 0.05 -0.04 2.70 2.74 1i1aC1 PRO 271 HA -0.08 0.08 0.32 -0.51 4.44 4.25 1i1aC1 PRO 271 HB2 -0.01 0.10 0.04 -0.04 2.28 2.37 1i1aC1 PRO 271 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 1i1aC1 PRO 271 HG2 -0.02 0.07 -0.11 -0.04 2.03 1.93 1i1aC1 PRO 271 HG3 -0.02 0.07 -0.05 -0.04 2.03 2.00 1i1aC1 PRO 271 HD2 -0.04 0.38 -0.21 -0.04 3.68 3.77 1i1aC1 PRO 271 HD3 -0.05 -0.11 -0.43 -0.04 3.65 3.02 1i1aC1 GLU 272 H -0.06 0.07 -1.09 -0.55 8.60 6.98 1i1aC1 GLU 272 HA -0.01 0.09 0.39 -0.75 4.29 4.01 1i1aC1 GLU 272 HB2 -0.04 -0.00 0.00 -0.04 2.09 2.01 1i1aC1 GLU 272 HB3 -0.01 0.01 0.11 -0.04 1.99 2.05 1i1aC1 GLU 272 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.29 1i1aC1 GLU 272 HG3 -0.03 -0.09 -0.11 -0.04 2.34 2.07 1i1aC1 VAL 273 H -0.10 -0.23 -1.27 -0.55 8.24 6.09 1i1aC1 VAL 273 HA -0.19 0.05 0.43 -0.75 4.13 3.66 1i1aC1 VAL 273 HB -0.16 0.02 0.03 -0.04 2.12 1.96 1i1aC1 VAL 273 HG13 -0.38 0.05 -0.12 -0.04 0.97 0.47 1i1aC1 VAL 273 HG23 -0.17 -0.07 -0.04 -0.04 0.95 0.62 1i1aC1 ARG 274 H -0.13 0.08 0.18 -0.55 8.46 8.04 1i1aC1 ARG 274 HA -0.01 0.10 0.48 -0.75 4.34 4.15 1i1aC1 ARG 274 HB2 -0.05 -0.12 0.01 -0.04 1.90 1.71 1i1aC1 ARG 274 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 1i1aC1 ARG 274 HG2 -0.01 0.05 0.04 -0.04 1.67 1.70 1i1aC1 ARG 274 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.57 1i1aC1 ARG 274 HD2 -0.01 -0.06 -0.10 -0.04 3.22 3.01 1i1aC1 ARG 274 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1i1aC1 PHE 275 H 0.14 0.20 0.18 -0.55 8.34 8.31 1i1aC1 PHE 275 HA -0.04 0.20 0.81 -0.75 4.62 4.84 1i1aC1 PHE 275 HB2 0.10 -0.02 0.02 -0.04 3.15 3.20 1i1aC1 PHE 275 HB3 0.16 -0.05 -0.11 -0.04 3.06 3.01 1i1aC1 PHE 275 HD2 -0.04 -0.01 -0.12 -0.04 7.28 7.07 1i1aC1 PHE 275 HE2 0.03 -0.04 -0.20 -0.04 7.38 7.13 1i1aC1 PHE 275 HZ 0.09 -0.04 -0.23 -0.04 7.32 7.10 1i1aC1 SER 276 H 0.03 0.56 0.24 -0.55 8.46 8.75 1i1aC1 SER 276 HA -0.01 0.17 1.06 -0.75 4.49 4.97 1i1aC1 SER 276 HB2 0.16 -0.02 0.13 -0.04 3.95 4.18 1i1aC1 SER 276 HB3 -0.12 0.01 0.00 -0.04 3.93 3.79 1i1aC1 TRP 277 H -0.11 0.23 0.28 -0.55 7.97 7.83 1i1aC1 TRP 277 HA -0.01 0.45 1.26 -0.75 4.62 5.57 1i1aC1 TRP 277 HB2 -0.15 -0.01 0.12 -0.04 3.23 3.15 1i1aC1 TRP 277 HB3 -0.03 0.01 0.06 -0.04 3.23 3.23 1i1aC1 TRP 277 HD1 -0.06 0.01 -0.20 -0.04 7.22 6.92 1i1aC1 TRP 277 HE1 -0.31 -0.02 -0.21 -0.04 10.20 9.62 1i1aC1 TRP 277 HE3 0.13 0.01 -0.12 -0.04 7.59 7.57 1i1aC1 TRP 277 HZ2 -0.19 0.14 -0.08 -0.04 7.44 7.27 1i1aC1 TRP 277 HZ3 0.09 -0.01 -0.26 -0.04 7.13 6.91 1i1aC1 TRP 277 HH2 -0.01 -0.03 -0.46 -0.04 7.19 6.66 1i1aC1 PHE 278 H 0.44 0.47 0.34 -0.55 8.34 9.02 1i1aC1 PHE 278 HA 0.08 0.41 0.62 -0.75 4.62 4.97 1i1aC1 PHE 278 HB2 0.03 -0.08 -0.08 -0.04 3.15 2.98 1i1aC1 PHE 278 HB3 0.02 -0.15 -0.32 -0.04 3.06 2.57 1i1aC1 PHE 278 HD2 0.01 0.03 -0.39 -0.04 7.28 6.88 1i1aC1 PHE 278 HE2 -0.01 0.00 -0.19 -0.04 7.38 7.14 1i1aC1 PHE 278 HZ 0.01 0.00 -0.13 -0.04 7.32 7.16 1i1aC1 ILE 279 H 0.11 0.67 0.19 -0.55 8.25 8.66 1i1aC1 ILE 279 HA -0.15 0.23 0.93 -0.75 4.18 4.43 1i1aC1 ILE 279 HB 0.01 0.04 0.14 -0.04 1.89 2.04 1i1aC1 ILE 279 HG12 0.21 0.06 -0.17 -0.04 1.49 1.56 1i1aC1 ILE 279 HG13 0.11 -0.02 -0.17 -0.04 1.21 1.09 1i1aC1 ILE 279 HG23 -0.21 -0.00 -0.12 -0.04 0.93 0.56 1i1aC1 ILE 279 HD13 0.18 0.00 -0.04 -0.04 0.88 0.98 1i1aC1 ASP 280 H -0.17 0.72 0.24 -0.55 8.40 8.64 1i1aC1 ASP 280 HA -0.09 0.01 0.38 -0.75 4.63 4.18 1i1aC1 ASP 280 HB2 -0.06 0.14 -0.16 -0.04 2.71 2.59 1i1aC1 ASP 280 HB3 -0.05 0.02 0.24 -0.04 2.70 2.87 1i1aC1 ASP 281 H 0.01 0.11 -0.24 -0.55 8.40 7.74 1i1aC1 ASP 281 HA -0.02 -0.02 0.13 -0.75 4.63 3.96 1i1aC1 ASP 281 HB2 -0.03 0.18 -0.23 -0.04 2.71 2.58 1i1aC1 ASP 281 HB3 -0.07 -0.01 0.14 -0.04 2.70 2.72 1i1aC1 VAL 282 H 0.15 0.05 -0.46 -0.55 8.24 7.43 1i1aC1 VAL 282 HA 0.15 0.15 0.94 -0.75 4.13 4.62 1i1aC1 VAL 282 HB 0.05 0.02 0.13 -0.04 2.12 2.28 1i1aC1 VAL 282 HG13 0.04 0.05 -0.03 -0.04 0.97 0.99 1i1aC1 VAL 282 HG23 0.03 0.06 -0.12 -0.04 0.95 0.88 1i1aC1 GLU 283 H 0.21 0.11 0.11 -0.55 8.60 8.49 1i1aC1 GLU 283 HA -0.53 0.42 0.65 -0.75 4.29 4.08 1i1aC1 GLU 283 HB2 0.07 -0.02 0.12 -0.04 2.09 2.22 1i1aC1 GLU 283 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 1i1aC1 GLU 283 HG2 -0.35 -0.04 -0.09 -0.04 2.34 1.82 1i1aC1 GLU 283 HG3 -0.53 0.08 0.22 -0.04 2.34 2.08 1i1aC1 VAL 284 H -0.41 0.46 0.35 -0.55 8.24 8.09 1i1aC1 VAL 284 HA -0.33 0.12 0.68 -0.75 4.13 3.85 1i1aC1 VAL 284 HB -0.10 -0.10 -0.03 -0.04 2.12 1.85 1i1aC1 VAL 284 HG13 -0.04 0.06 -0.10 -0.04 0.97 0.85 1i1aC1 VAL 284 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.70 1i1aC1 HIS 285 H -0.15 0.21 0.06 -0.55 8.41 7.98 1i1aC1 HIS 285 HA 0.01 0.19 0.94 -0.75 4.63 5.02 1i1aC1 HIS 285 HB2 -0.00 0.03 0.22 -0.04 3.26 3.47 1i1aC1 HIS 285 HB3 0.01 0.05 0.16 -0.04 3.20 3.38 1i1aC1 HIS 285 HD2 0.00 0.06 -0.05 -0.04 6.97 6.95 1i1aC1 HIS 285 HE1 0.01 0.03 -0.09 -0.04 7.75 7.65 1i1aC1 THR 286 H -0.08 0.05 -0.12 -0.55 8.28 7.58 1i1aC1 THR 286 HA -0.03 0.25 0.96 -0.75 4.39 4.82 1i1aC1 THR 286 HB -0.11 -0.03 0.04 -0.04 4.32 4.17 1i1aC1 THR 286 HG23 -0.10 0.02 -0.04 -0.04 1.22 1.06 1i1aC1 ALA 287 H -0.19 -0.10 0.02 -0.55 8.40 7.58 1i1aC1 ALA 287 HA -0.41 0.13 0.41 -0.75 4.34 3.72 1i1aC1 ALA 287 HB3 -0.42 -0.02 -0.06 -0.04 1.41 0.87 1i1aC1 GLN 288 H -0.29 0.65 0.23 -0.55 8.47 8.51 1i1aC1 GLN 288 HA -0.13 0.13 0.80 -0.75 4.36 4.41 1i1aC1 GLN 288 HB2 -0.21 -0.06 0.23 -0.04 2.15 2.07 1i1aC1 GLN 288 HB3 -0.14 -0.01 0.07 -0.04 2.02 1.90 1i1aC1 GLN 288 HG2 -0.06 0.02 0.04 -0.04 2.40 2.36 1i1aC1 GLN 288 HG3 -0.13 0.12 -0.25 -0.04 2.39 2.10 1i1aC1 GLN 288 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.81 1i1aC1 GLN 288 HE22 -0.06 0.06 -0.01 -0.04 7.69 7.63 1i1aC1 THR 289 H -0.11 0.17 0.07 -0.55 8.28 7.86 1i1aC1 THR 289 HA -0.26 0.15 0.96 -0.75 4.39 4.49 1i1aC1 THR 289 HB 0.06 -0.03 0.05 -0.04 4.32 4.36 1i1aC1 THR 289 HG23 0.23 0.02 -0.15 -0.04 1.22 1.27 1i1aC1 HIS 290 H -0.03 0.92 0.40 -0.55 8.41 9.15 1i1aC1 HIS 290 HA 0.04 0.11 1.12 -0.75 4.63 5.14 1i1aC1 HIS 290 HB2 0.04 -0.05 0.18 -0.04 3.26 3.40 1i1aC1 HIS 290 HB3 0.03 0.04 0.01 -0.04 3.20 3.23 1i1aC1 HIS 290 HD2 -0.00 -0.05 -0.08 -0.04 6.97 6.79 1i1aC1 HIS 290 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.57 1i1aC1 ALA 291 H 0.14 0.10 0.12 -0.55 8.40 8.22 1i1aC1 ALA 291 HA 0.10 0.03 0.37 -0.75 4.34 4.07 1i1aC1 ALA 291 HB3 0.06 -0.01 0.11 -0.04 1.41 1.53 1i1aC1 PRO 292 HA 0.10 0.23 0.71 -0.51 4.44 4.97 1i1aC1 PRO 292 HB2 0.05 -0.10 0.04 -0.04 2.28 2.23 1i1aC1 PRO 292 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 1i1aC1 PRO 292 HG2 0.04 -0.03 0.03 -0.04 2.03 2.03 1i1aC1 PRO 292 HG3 0.04 0.04 0.06 -0.04 2.03 2.12 1i1aC1 PRO 292 HD2 0.06 0.00 0.22 -0.04 3.68 3.93 1i1aC1 PRO 292 HD3 0.09 0.19 0.17 -0.04 3.65 4.05 1i1aC1 GLU 293 H 0.07 0.66 0.46 -0.55 8.60 9.24 1i1aC1 GLU 293 HA 0.04 0.07 0.79 -0.75 4.29 4.43 1i1aC1 GLU 293 HB2 0.06 -0.06 0.03 -0.04 2.09 2.07 1i1aC1 GLU 293 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.97 1i1aC1 GLU 293 HG2 0.03 -0.01 0.02 -0.04 2.34 2.35 1i1aC1 GLU 293 HG3 0.06 0.25 -0.62 -0.04 2.34 1.99 1i1aC1 LYS 294 H 0.03 0.17 0.16 -0.55 8.42 8.22 1i1aC1 LYS 294 HA 0.03 0.13 0.67 -0.75 4.32 4.39 1i1aC1 LYS 294 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1i1aC1 LYS 294 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 1i1aC1 LYS 294 HG2 0.02 0.13 -0.05 -0.04 1.46 1.52 1i1aC1 LYS 294 HG3 0.02 -0.03 -0.22 -0.04 1.46 1.19 1i1aC1 LYS 294 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 1i1aC1 LYS 294 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1i1aC1 LYS 294 HE2 0.01 -0.07 0.04 -0.04 2.99 2.93 1i1aC1 LYS 294 HE3 0.02 0.08 -0.07 -0.04 2.99 2.97 1i1aC1 GLN 295 H 0.03 0.35 0.26 -0.55 8.47 8.57 1i1aC1 GLN 295 HA 0.02 0.22 0.72 -0.75 4.36 4.57 1i1aC1 GLN 295 HB2 0.04 0.12 0.11 -0.04 2.15 2.38 1i1aC1 GLN 295 HB3 0.03 -0.08 0.05 -0.04 2.02 1.98 1i1aC1 GLN 295 HG2 0.03 0.08 -0.01 -0.04 2.40 2.46 1i1aC1 GLN 295 HG3 0.03 0.03 0.01 -0.04 2.39 2.42 1i1aC1 GLN 295 HE21 0.01 0.04 0.04 -0.04 6.97 7.02 1i1aC1 GLN 295 HE22 0.02 0.05 0.01 -0.04 7.69 7.73 1i1aC1 SER 296 H 0.02 0.20 0.09 -0.55 8.46 8.22 1i1aC1 SER 296 HA 0.01 0.16 0.62 -0.75 4.49 4.53 1i1aC1 SER 296 HB2 0.01 0.03 0.20 -0.04 3.95 4.16 1i1aC1 SER 296 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 1i1aC1 ASN 297 H 0.02 0.14 -0.40 -0.55 8.53 7.74 1i1aC1 ASN 297 HA 0.02 0.18 0.50 -0.75 4.76 4.71 1i1aC1 ASN 297 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 1i1aC1 ASN 297 HB3 0.02 0.14 -0.01 -0.04 2.79 2.91 1i1aC1 ASN 297 HD21 0.04 0.02 -0.08 -0.04 7.03 6.97 1i1aC1 ASN 297 HD22 0.03 0.08 -0.11 -0.04 7.74 7.70 1i1aC1 SER 298 H 0.02 0.18 0.13 -0.55 8.46 8.24 1i1aC1 SER 298 HA 0.02 0.05 0.32 -0.75 4.49 4.13 1i1aC1 SER 298 HB2 0.02 0.29 0.11 -0.04 3.95 4.32 1i1aC1 SER 298 HB3 0.01 -0.01 0.19 -0.04 3.93 4.08 1i1aC1 THR 299 H 0.03 -0.05 -0.45 -0.55 8.28 7.26 1i1aC1 THR 299 HA 0.03 0.17 0.72 -0.75 4.39 4.56 1i1aC1 THR 299 HB 0.05 -0.12 0.08 -0.04 4.32 4.28 1i1aC1 THR 299 HG23 0.04 0.06 -0.14 -0.04 1.22 1.14 1i1aC1 LEU 300 H 0.04 0.25 0.16 -0.55 8.37 8.27 1i1aC1 LEU 300 HA 0.04 0.11 0.60 -0.75 4.35 4.35 1i1aC1 LEU 300 HB2 0.02 0.13 0.21 -0.04 1.64 1.96 1i1aC1 LEU 300 HB3 0.03 -0.07 0.11 -0.04 1.64 1.67 1i1aC1 LEU 300 HG 0.04 0.09 -0.03 -0.04 1.64 1.70 1i1aC1 LEU 300 HD13 0.03 0.02 -0.28 -0.04 0.93 0.66 1i1aC1 LEU 300 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1i1aC1 ARG 301 H 0.06 0.35 0.31 -0.55 8.46 8.63 1i1aC1 ARG 301 HA 0.11 0.36 1.03 -0.75 4.34 5.09 1i1aC1 ARG 301 HB2 0.08 -0.10 -0.05 -0.04 1.90 1.79 1i1aC1 ARG 301 HB3 0.08 0.05 0.11 -0.04 1.80 2.01 1i1aC1 ARG 301 HG2 0.15 0.12 0.04 -0.04 1.67 1.94 1i1aC1 ARG 301 HG3 0.12 -0.09 -0.04 -0.04 1.67 1.62 1i1aC1 ARG 301 HD2 0.09 -0.03 -0.10 -0.04 3.22 3.13 1i1aC1 ARG 301 HD3 0.13 0.04 -0.20 -0.04 3.22 3.14 1i1aC1 SER 302 H 0.16 0.54 0.38 -0.55 8.46 8.99 1i1aC1 SER 302 HA 0.15 0.20 0.78 -0.75 4.49 4.87 1i1aC1 SER 302 HB2 0.26 0.04 0.06 -0.04 3.95 4.28 1i1aC1 SER 302 HB3 0.13 -0.02 -0.11 -0.04 3.93 3.90 1i1aC1 VAL 303 H 0.19 0.39 0.22 -0.55 8.24 8.50 1i1aC1 VAL 303 HA 0.18 0.29 1.07 -0.75 4.13 4.92 1i1aC1 VAL 303 HB 0.17 0.00 0.05 -0.04 2.12 2.30 1i1aC1 VAL 303 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.83 1i1aC1 VAL 303 HG23 0.15 -0.02 -0.29 -0.04 0.95 0.75 1i1aC1 SER 304 H -0.00 0.66 0.31 -0.55 8.46 8.88 1i1aC1 SER 304 HA -0.28 0.19 1.02 -0.75 4.49 4.68 1i1aC1 SER 304 HB2 -1.59 0.02 -0.10 -0.04 3.95 2.24 1i1aC1 SER 304 HB3 -0.51 0.01 0.12 -0.04 3.93 3.52 1i1aC1 GLU 305 H -0.27 0.71 0.24 -0.55 8.60 8.74 1i1aC1 GLU 305 HA -0.15 0.18 0.82 -0.75 4.29 4.39 1i1aC1 GLU 305 HB2 -0.17 0.06 0.14 -0.04 2.09 2.08 1i1aC1 GLU 305 HB3 -0.15 -0.01 -0.12 -0.04 1.99 1.67 1i1aC1 GLU 305 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.14 1i1aC1 GLU 305 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.14 1i1aC1 LEU 306 H -0.49 0.73 0.23 -0.55 8.37 8.29 1i1aC1 LEU 306 HA -0.62 0.17 0.99 -0.75 4.35 4.14 1i1aC1 LEU 306 HB2 -2.32 -0.04 -0.08 -0.04 1.64 -0.84 1i1aC1 LEU 306 HB3 -1.13 0.03 0.16 -0.04 1.64 0.65 1i1aC1 LEU 306 HG -0.39 0.14 -0.40 -0.04 1.64 0.96 1i1aC1 LEU 306 HD13 -0.48 -0.01 -0.06 -0.04 0.93 0.34 1i1aC1 LEU 306 HD23 -0.18 -0.02 -0.10 -0.04 0.89 0.54 1i1aC1 PRO 307 HA -0.20 0.15 0.51 -0.51 4.44 4.38 1i1aC1 PRO 307 HB2 -0.12 0.02 -0.07 -0.04 2.28 2.07 1i1aC1 PRO 307 HB3 -0.13 0.03 0.00 -0.04 2.02 1.88 1i1aC1 PRO 307 HG2 -0.15 -0.06 0.02 -0.04 2.03 1.80 1i1aC1 PRO 307 HG3 -0.13 0.11 -0.01 -0.04 2.03 1.97 1i1aC1 PRO 307 HD2 -0.31 0.05 0.06 -0.04 3.68 3.44 1i1aC1 PRO 307 HD3 -0.22 0.15 -0.08 -0.04 3.65 3.45 1i1aC1 ILE 308 H -0.21 0.69 0.31 -0.55 8.25 8.49 1i1aC1 ILE 308 HA -0.06 0.07 0.81 -0.75 4.18 4.25 1i1aC1 ILE 308 HB -0.31 0.07 -0.13 -0.04 1.89 1.48 1i1aC1 ILE 308 HG12 -0.76 -0.00 -0.15 -0.04 1.49 0.54 1i1aC1 ILE 308 HG13 0.13 -0.09 -0.03 -0.04 1.21 1.18 1i1aC1 ILE 308 HG23 -0.22 0.00 -0.35 -0.04 0.93 0.33 1i1aC1 ILE 308 HD13 -0.10 0.05 -0.25 -0.04 0.88 0.53 1i1aC1 VAL 309 H 0.06 0.12 0.10 -0.55 8.24 7.97 1i1aC1 VAL 309 HA 0.01 0.18 0.63 -0.75 4.13 4.19 1i1aC1 VAL 309 HB 0.10 -0.04 0.18 -0.04 2.12 2.33 1i1aC1 VAL 309 HG13 0.10 -0.06 -0.08 -0.04 0.97 0.90 1i1aC1 VAL 309 HG23 0.04 0.04 0.01 -0.04 0.95 1.00 1i1aC1 HIS 310 H 0.05 0.28 0.21 -0.55 8.41 8.41 1i1aC1 HIS 310 HA 0.06 0.08 0.28 -0.75 4.63 4.29 1i1aC1 HIS 310 HB2 0.05 -0.11 0.12 -0.04 3.26 3.28 1i1aC1 HIS 310 HB3 0.07 0.11 0.05 -0.04 3.20 3.39 1i1aC1 HIS 310 HD2 -0.01 0.16 0.01 -0.04 6.97 7.09 1i1aC1 HIS 310 HE1 -0.02 0.23 0.21 -0.04 7.75 8.12 1i1aC1 ARG 311 H 0.17 0.05 -0.23 -0.55 8.46 7.90 1i1aC1 ARG 311 HA 0.15 0.15 0.57 -0.75 4.34 4.46 1i1aC1 ARG 311 HB2 0.10 -0.03 0.06 -0.04 1.90 1.99 1i1aC1 ARG 311 HB3 0.08 0.03 -0.06 -0.04 1.80 1.81 1i1aC1 ARG 311 HG2 0.10 0.05 -0.01 -0.04 1.67 1.77 1i1aC1 ARG 311 HG3 0.09 -0.01 -0.02 -0.04 1.67 1.69 1i1aC1 ARG 311 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.20 1i1aC1 ARG 311 HD3 0.05 0.02 -0.03 -0.04 3.22 3.23 1i1aC1 ASP 312 H 0.17 0.19 -0.10 -0.55 8.40 8.10 1i1aC1 ASP 312 HA 0.13 0.01 0.30 -0.75 4.63 4.32 1i1aC1 ASP 312 HB2 0.32 0.12 0.11 -0.04 2.71 3.21 1i1aC1 ASP 312 HB3 0.38 -0.01 -0.02 -0.04 2.70 3.00 1i1aC1 TRP 313 H 0.38 0.31 -0.51 -0.55 7.97 7.60 1i1aC1 TRP 313 HA 0.27 0.07 0.49 -0.75 4.62 4.70 1i1aC1 TRP 313 HB2 -0.07 -0.04 -0.04 -0.04 3.23 3.05 1i1aC1 TRP 313 HB3 0.01 0.11 0.14 -0.04 3.23 3.44 1i1aC1 TRP 313 HD1 -0.03 0.03 -0.10 -0.04 7.22 7.08 1i1aC1 TRP 313 HE1 -0.03 0.02 -0.07 -0.04 10.20 10.08 1i1aC1 TRP 313 HE3 -0.47 -0.02 -0.07 -0.04 7.59 6.99 1i1aC1 TRP 313 HZ2 -0.00 0.03 -0.08 -0.04 7.44 7.35 1i1aC1 TRP 313 HZ3 -0.10 0.06 -0.13 -0.04 7.13 6.91 1i1aC1 TRP 313 HH2 0.02 0.03 -0.26 -0.04 7.19 6.94 1i1aC1 LEU 314 H 0.31 0.41 0.13 -0.55 8.37 8.66 1i1aC1 LEU 314 HA 0.01 0.02 0.31 -0.75 4.35 3.94 1i1aC1 LEU 314 HB2 0.12 -0.02 0.14 -0.04 1.64 1.84 1i1aC1 LEU 314 HB3 0.06 -0.01 0.06 -0.04 1.64 1.71 1i1aC1 LEU 314 HG 0.24 0.05 0.12 -0.04 1.64 2.01 1i1aC1 LEU 314 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1i1aC1 LEU 314 HD23 0.06 -0.01 0.02 -0.04 0.89 0.93 1i1aC1 ASN 315 H 0.06 0.57 -0.53 -0.55 8.53 8.08 1i1aC1 ASN 315 HA -0.01 0.11 0.73 -0.75 4.76 4.84 1i1aC1 ASN 315 HB2 0.03 0.04 -0.03 -0.04 2.88 2.89 1i1aC1 ASN 315 HB3 0.00 -0.07 0.08 -0.04 2.79 2.76 1i1aC1 ASN 315 HD21 0.04 -0.06 -0.06 -0.04 7.03 6.92 1i1aC1 ASN 315 HD22 0.04 -0.05 -0.11 -0.04 7.74 7.58 1i1aC1 GLY 316 H -0.12 0.77 -0.01 -0.55 8.43 8.53 1i1aC1 GLY 316 HA2 -0.21 -0.01 0.31 -0.51 4.01 3.60 1i1aC1 GLY 316 HA3 -0.10 0.11 0.76 -0.51 4.01 4.27 1i1aC1 LYS 317 H -0.05 0.49 0.18 -0.55 8.42 8.50 1i1aC1 LYS 317 HA -0.18 -0.01 0.41 -0.75 4.32 3.79 1i1aC1 LYS 317 HB2 -0.22 0.05 0.05 -0.04 1.87 1.71 1i1aC1 LYS 317 HB3 -0.44 -0.11 0.00 -0.04 1.79 1.21 1i1aC1 LYS 317 HG2 -0.08 0.01 -0.02 -0.04 1.46 1.32 1i1aC1 LYS 317 HG3 -0.01 0.13 0.11 -0.04 1.46 1.65 1i1aC1 LYS 317 HD2 0.01 -0.10 0.02 -0.04 1.69 1.58 1i1aC1 LYS 317 HD3 -0.09 -0.01 -0.06 -0.04 1.68 1.48 1i1aC1 LYS 317 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 1i1aC1 LYS 317 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1i1aC1 THR 318 H -0.26 0.05 0.23 -0.55 8.28 7.75 1i1aC1 THR 318 HA -0.04 0.26 0.88 -0.75 4.39 4.73 1i1aC1 THR 318 HB -0.08 -0.14 0.09 -0.04 4.32 4.15 1i1aC1 THR 318 HG23 0.01 0.01 -0.23 -0.04 1.22 0.97 1i1aC1 PHE 319 H 0.45 0.64 0.29 -0.55 8.34 9.16 1i1aC1 PHE 319 HA 0.22 0.31 1.06 -0.75 4.62 5.46 1i1aC1 PHE 319 HB2 0.33 0.03 0.15 -0.04 3.15 3.62 1i1aC1 PHE 319 HB3 0.37 -0.00 0.03 -0.04 3.06 3.42 1i1aC1 PHE 319 HD2 0.20 0.14 0.08 -0.04 7.28 7.67 1i1aC1 PHE 319 HE2 0.10 0.03 -0.05 -0.04 7.38 7.42 1i1aC1 PHE 319 HZ 0.22 -0.08 -0.45 -0.04 7.32 6.96 1i1aC1 LYS 320 H 0.32 0.44 0.36 -0.55 8.42 8.98 1i1aC1 LYS 320 HA 0.10 0.31 1.18 -0.75 4.32 5.16 1i1aC1 LYS 320 HB2 0.13 -0.10 0.03 -0.04 1.87 1.89 1i1aC1 LYS 320 HB3 0.02 0.05 -0.08 -0.04 1.79 1.74 1i1aC1 LYS 320 HG2 0.01 0.05 -0.15 -0.04 1.46 1.34 1i1aC1 LYS 320 HG3 0.04 -0.09 -0.40 -0.04 1.46 0.98 1i1aC1 LYS 320 HD2 -0.12 -0.07 -0.13 -0.04 1.69 1.33 1i1aC1 LYS 320 HD3 -0.10 0.04 -0.16 -0.04 1.68 1.41 1i1aC1 LYS 320 HE2 -0.04 0.03 -0.15 -0.04 2.99 2.79 1i1aC1 LYS 320 HE3 -0.03 -0.03 -0.17 -0.04 2.99 2.71 1i1aC1 CYS 321 H -0.14 0.60 0.27 -0.55 8.50 8.68 1i1aC1 CYS 321 HA -0.65 0.38 1.02 -0.75 4.58 4.58 1i1aC1 CYS 321 HB2 -2.97 0.01 -0.03 -0.04 2.97 -0.07 1i1aC1 CYS 321 HB3 -0.95 -0.02 -0.05 -0.04 2.97 1.91 1i1aC1 LYS 322 H -0.06 0.60 0.26 -0.55 8.42 8.67 1i1aC1 LYS 322 HA -0.06 0.24 1.07 -0.75 4.32 4.81 1i1aC1 LYS 322 HB2 0.01 -0.03 -0.10 -0.04 1.87 1.71 1i1aC1 LYS 322 HB3 0.19 -0.03 0.06 -0.04 1.79 1.97 1i1aC1 LYS 322 HG2 -0.00 0.15 -0.34 -0.04 1.46 1.23 1i1aC1 LYS 322 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.21 1i1aC1 LYS 322 HD2 0.13 -0.04 -0.13 -0.04 1.69 1.60 1i1aC1 LYS 322 HD3 0.03 -0.05 -0.55 -0.04 1.68 1.07 1i1aC1 LYS 322 HE2 0.02 0.04 -0.36 -0.04 2.99 2.65 1i1aC1 LYS 322 HE3 0.04 0.02 -0.17 -0.04 2.99 2.84 1i1aC1 VAL 323 H -0.06 0.79 0.33 -0.55 8.24 8.74 1i1aC1 VAL 323 HA -0.17 0.22 0.89 -0.75 4.13 4.32 1i1aC1 VAL 323 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 1i1aC1 VAL 323 HG13 -0.21 0.05 -0.15 -0.04 0.97 0.62 1i1aC1 VAL 323 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.73 1i1aC1 ASN 324 H -0.13 0.44 0.09 -0.55 8.53 8.39 1i1aC1 ASN 324 HA 0.10 0.19 0.91 -0.75 4.76 5.21 1i1aC1 ASN 324 HB2 0.01 0.02 -0.24 -0.04 2.88 2.63 1i1aC1 ASN 324 HB3 -0.03 -0.07 -0.06 -0.04 2.79 2.60 1i1aC1 ASN 324 HD21 0.02 0.05 -0.07 -0.04 7.03 6.98 1i1aC1 ASN 324 HD22 0.02 -0.01 -0.10 -0.04 7.74 7.61 1i1aC1 SER 325 H 0.03 0.41 0.07 -0.55 8.46 8.42 1i1aC1 SER 325 HA -0.16 0.03 0.44 -0.75 4.49 4.04 1i1aC1 SER 325 HB2 -0.53 0.20 0.01 -0.04 3.95 3.59 1i1aC1 SER 325 HB3 -1.14 0.02 -0.18 -0.04 3.93 2.60 1i1aC1 GLY 326 H -0.12 0.10 0.12 -0.55 8.43 7.99 1i1aC1 GLY 326 HA2 -0.03 0.15 0.40 -0.51 4.01 4.02 1i1aC1 GLY 326 HA3 -0.06 -0.02 0.33 -0.51 4.01 3.75 1i1aC1 ALA 327 H -0.15 -0.09 -0.09 -0.55 8.40 7.52 1i1aC1 ALA 327 HA -0.03 0.04 0.28 -0.75 4.34 3.88 1i1aC1 ALA 327 HB3 -0.16 -0.03 0.01 -0.04 1.41 1.19 1i1aC1 PHE 328 H -0.19 -0.14 -0.45 -0.55 8.34 7.00 1i1aC1 PHE 328 HA -0.03 0.01 0.33 -0.75 4.62 4.17 1i1aC1 PHE 328 HB2 -0.05 0.06 -0.06 -0.04 3.15 3.05 1i1aC1 PHE 328 HB3 -0.05 0.15 -0.15 -0.04 3.06 2.97 1i1aC1 PHE 328 HD2 -0.06 -0.01 -0.18 -0.04 7.28 6.98 1i1aC1 PHE 328 HE2 -0.08 0.03 -0.13 -0.04 7.38 7.16 1i1aC1 PHE 328 HZ -0.06 0.15 -0.09 -0.04 7.32 7.27 1i1aC1 PRO 329 HA 0.04 0.08 0.45 -0.51 4.44 4.50 1i1aC1 PRO 329 HB2 -0.00 -0.15 0.22 -0.04 2.28 2.31 1i1aC1 PRO 329 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1i1aC1 PRO 329 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.10 1i1aC1 PRO 329 HG3 0.03 0.05 0.13 -0.04 2.03 2.21 1i1aC1 PRO 329 HD2 -0.01 0.13 0.18 -0.04 3.68 3.93 1i1aC1 PRO 329 HD3 0.09 0.07 0.23 -0.04 3.65 4.00 1i1aC1 ALA 330 H -0.01 0.09 0.09 -0.55 8.40 8.03 1i1aC1 ALA 330 HA 0.01 0.18 0.77 -0.75 4.34 4.54 1i1aC1 ALA 330 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1i1aC1 PRO 331 HA 0.03 0.11 0.48 -0.51 4.44 4.55 1i1aC1 PRO 331 HB2 -0.02 -0.04 -0.07 -0.04 2.28 2.11 1i1aC1 PRO 331 HB3 0.01 0.05 -0.12 -0.04 2.02 1.92 1i1aC1 PRO 331 HG2 0.01 -0.00 -0.01 -0.04 2.03 1.99 1i1aC1 PRO 331 HG3 0.02 0.02 -0.01 -0.04 2.03 2.03 1i1aC1 PRO 331 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 1i1aC1 PRO 331 HD3 0.01 0.18 0.18 -0.04 3.65 3.98 1i1aC1 ILE 332 H -0.07 0.49 0.30 -0.55 8.25 8.42 1i1aC1 ILE 332 HA -0.14 0.12 0.80 -0.75 4.18 4.21 1i1aC1 ILE 332 HB -0.23 -0.05 0.11 -0.04 1.89 1.68 1i1aC1 ILE 332 HG12 -0.45 0.03 0.09 -0.04 1.49 1.11 1i1aC1 ILE 332 HG13 -0.71 -0.00 0.01 -0.04 1.21 0.46 1i1aC1 ILE 332 HG23 -0.23 -0.00 0.01 -0.04 0.93 0.66 1i1aC1 ILE 332 HD13 -0.27 0.01 -0.21 -0.04 0.88 0.37 1i1aC1 GLU 333 H -0.10 0.23 0.17 -0.55 8.60 8.36 1i1aC1 GLU 333 HA -0.09 0.25 1.11 -0.75 4.29 4.81 1i1aC1 GLU 333 HB2 -0.07 -0.01 -0.27 -0.04 2.09 1.70 1i1aC1 GLU 333 HB3 -0.08 -0.00 0.01 -0.04 1.99 1.88 1i1aC1 GLU 333 HG2 -0.07 0.01 -0.41 -0.04 2.34 1.82 1i1aC1 GLU 333 HG3 -0.07 0.02 -0.24 -0.04 2.34 2.01 1i1aC1 LYS 334 H -0.10 0.57 0.31 -0.55 8.42 8.64 1i1aC1 LYS 334 HA -0.06 0.18 0.93 -0.75 4.32 4.62 1i1aC1 LYS 334 HB2 -0.09 0.00 0.00 -0.04 1.87 1.75 1i1aC1 LYS 334 HB3 -0.05 0.01 0.05 -0.04 1.79 1.76 1i1aC1 LYS 334 HG2 -0.13 -0.08 -0.37 -0.04 1.46 0.84 1i1aC1 LYS 334 HG3 -0.13 0.00 -0.21 -0.04 1.46 1.08 1i1aC1 LYS 334 HD2 -0.06 -0.01 0.06 -0.04 1.69 1.63 1i1aC1 LYS 334 HD3 -0.08 0.14 0.09 -0.04 1.68 1.78 1i1aC1 LYS 334 HE2 -0.09 -0.02 0.04 -0.04 2.99 2.87 1i1aC1 LYS 334 HE3 -0.15 -0.05 -0.05 -0.04 2.99 2.70 1i1aC1 SER 335 H 0.00 0.27 0.20 -0.55 8.46 8.39 1i1aC1 SER 335 HA 0.08 0.29 1.00 -0.75 4.49 5.11 1i1aC1 SER 335 HB2 0.03 -0.01 -0.11 -0.04 3.95 3.81 1i1aC1 SER 335 HB3 -0.01 -0.06 -0.26 -0.04 3.93 3.56 1i1aC1 ILE 336 H 0.22 0.67 0.31 -0.55 8.25 8.90 1i1aC1 ILE 336 HA 0.10 0.11 0.66 -0.75 4.18 4.30 1i1aC1 ILE 336 HB 0.18 0.05 0.10 -0.04 1.89 2.18 1i1aC1 ILE 336 HG12 0.33 -0.03 -0.07 -0.04 1.49 1.68 1i1aC1 ILE 336 HG13 0.49 0.02 -0.54 -0.04 1.21 1.14 1i1aC1 ILE 336 HG23 0.10 0.05 -0.33 -0.04 0.93 0.71 1i1aC1 ILE 336 HD13 0.25 0.00 -0.28 -0.04 0.88 0.81 1i1aC1 SER 337 H 0.05 0.27 0.18 -0.55 8.46 8.41 1i1aC1 SER 337 HA -0.04 0.17 0.73 -0.75 4.49 4.59 1i1aC1 SER 337 HB2 -0.15 0.34 -0.11 -0.04 3.95 3.99 1i1aC1 SER 337 HB3 -0.03 -0.21 -0.16 -0.04 3.93 3.50 1i1aC1 LYS 338 H -1.06 0.18 0.08 -0.55 8.42 7.06 1i1aC1 LYS 338 HA -0.45 0.05 0.38 -0.75 4.32 3.54 1i1aC1 LYS 338 HB2 -1.78 -0.07 0.00 -0.04 1.87 -0.02 1i1aC1 LYS 338 HB3 -0.61 0.01 0.02 -0.04 1.79 1.17 1i1aC1 LYS 338 HG2 -0.14 0.19 -0.41 -0.04 1.46 1.05 1i1aC1 LYS 338 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.38 1i1aC1 LYS 338 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 1i1aC1 LYS 338 HD3 -0.17 -0.10 -0.13 -0.04 1.68 1.24 1i1aC1 LYS 338 HE2 -0.21 -0.01 -0.11 -0.04 2.99 2.62 1i1aC1 LYS 338 HE3 -0.09 0.04 -0.13 -0.04 2.99 2.77 1i1aC1 PRO 339 HA -0.01 -0.06 0.50 -0.51 4.44 4.36 1i1aC1 PRO 339 HB2 -0.03 0.08 0.08 -0.04 2.28 2.37 1i1aC1 PRO 339 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1i1aC1 PRO 339 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 1i1aC1 PRO 339 HG3 0.04 -0.02 0.08 -0.04 2.03 2.09 1i1aC1 PRO 339 HD2 0.17 0.03 0.20 -0.04 3.68 4.04 1i1aC1 PRO 339 HD3 0.16 0.13 0.20 -0.04 3.65 4.10 1i1aC1 GLU 340 H -0.00 0.01 0.21 -0.55 8.60 8.27 1i1aC1 GLU 340 HA -0.00 0.09 0.32 -0.75 4.29 3.94 1i1aC1 GLU 340 HB2 0.01 0.00 0.17 -0.04 2.09 2.23 1i1aC1 GLU 340 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1i1aC1 GLU 340 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1i1aC1 GLU 340 HG3 0.01 -0.08 0.13 -0.04 2.34 2.36 1i1aC1 GLY 341 H 0.05 0.03 0.07 -0.55 8.43 8.03 1i1aC1 GLY 341 HA2 0.08 -0.11 0.35 -0.51 4.01 3.82 1i1aC1 GLY 341 HA3 0.33 0.25 0.81 -0.51 4.01 4.88 1i1aC1 THR 342 H 0.02 0.03 0.09 -0.55 8.28 7.87 1i1aC1 THR 342 HA 0.05 0.07 0.39 -0.75 4.39 4.14 1i1aC1 THR 342 HB 0.01 -0.02 -0.00 -0.04 4.32 4.27 1i1aC1 THR 342 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1i1aC1 PRO 343 HA 0.21 0.29 0.58 -0.51 4.44 5.01 1i1aC1 PRO 343 HB2 0.07 -0.04 0.09 -0.04 2.28 2.36 1i1aC1 PRO 343 HB3 0.06 -0.04 -0.05 -0.04 2.02 1.95 1i1aC1 PRO 343 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 1i1aC1 PRO 343 HG3 0.05 0.13 0.10 -0.04 2.03 2.26 1i1aC1 PRO 343 HD2 0.04 0.01 0.22 -0.04 3.68 3.91 1i1aC1 PRO 343 HD3 0.05 0.08 0.25 -0.04 3.65 3.99 1i1aC1 ARG 344 H 0.30 0.87 0.46 -0.55 8.46 9.53 1i1aC1 ARG 344 HA 0.11 0.07 0.84 -0.75 4.34 4.61 1i1aC1 ARG 344 HB2 0.12 0.05 0.05 -0.04 1.90 2.08 1i1aC1 ARG 344 HB3 0.18 -0.16 0.07 -0.04 1.80 1.85 1i1aC1 ARG 344 HG2 0.08 0.21 0.01 -0.04 1.67 1.92 1i1aC1 ARG 344 HG3 0.06 -0.04 0.05 -0.04 1.67 1.70 1i1aC1 ARG 344 HD2 0.05 -0.05 -0.15 -0.04 3.22 3.03 1i1aC1 ARG 344 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.11 1i1aC1 GLY 345 H 0.10 0.15 0.13 -0.55 8.43 8.27 1i1aC1 GLY 345 HA2 0.15 -0.00 0.56 -0.51 4.01 4.20 1i1aC1 GLY 345 HA3 0.11 0.10 0.07 -0.51 4.01 3.78 1i1aC1 PRO 346 HA 0.11 0.27 0.13 -0.51 4.44 4.44 1i1aC1 PRO 346 HB2 -0.12 -0.03 -0.31 -0.04 2.28 1.78 1i1aC1 PRO 346 HB3 -0.03 -0.02 -0.24 -0.04 2.02 1.68 1i1aC1 PRO 346 HG2 -0.33 0.00 -0.16 -0.04 2.03 1.50 1i1aC1 PRO 346 HG3 -0.52 0.05 -0.13 -0.04 2.03 1.38 1i1aC1 PRO 346 HD2 -0.03 0.07 -0.04 -0.04 3.68 3.65 1i1aC1 PRO 346 HD3 -0.17 0.06 0.12 -0.04 3.65 3.62 1i1aC1 GLN 347 H 0.07 0.64 0.30 -0.55 8.47 8.94 1i1aC1 GLN 347 HA -0.11 0.11 0.75 -0.75 4.36 4.36 1i1aC1 GLN 347 HB2 0.16 -0.06 0.16 -0.04 2.15 2.37 1i1aC1 GLN 347 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.96 1i1aC1 GLN 347 HG2 0.06 -0.03 0.01 -0.04 2.40 2.40 1i1aC1 GLN 347 HG3 0.05 0.12 -0.09 -0.04 2.39 2.43 1i1aC1 GLN 347 HE21 0.10 -0.05 -0.03 -0.04 6.97 6.94 1i1aC1 GLN 347 HE22 0.19 -0.01 -0.02 -0.04 7.69 7.81 1i1aC1 VAL 348 H -0.36 0.19 0.11 -0.55 8.24 7.62 1i1aC1 VAL 348 HA -0.20 0.39 1.27 -0.75 4.13 4.84 1i1aC1 VAL 348 HB -0.19 -0.04 -0.07 -0.04 2.12 1.78 1i1aC1 VAL 348 HG13 -0.15 0.01 -0.20 -0.04 0.97 0.59 1i1aC1 VAL 348 HG23 -0.14 0.01 -0.33 -0.04 0.95 0.45 1i1aC1 TYR 349 H 0.02 0.55 0.33 -0.55 8.29 8.64 1i1aC1 TYR 349 HA 0.03 0.14 0.88 -0.75 4.56 4.86 1i1aC1 TYR 349 HB2 0.04 -0.07 0.00 -0.04 3.06 2.99 1i1aC1 TYR 349 HB3 0.04 0.05 0.06 -0.04 2.98 3.10 1i1aC1 TYR 349 HD2 0.01 0.04 -0.06 -0.04 7.15 7.10 1i1aC1 TYR 349 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.71 1i1aC1 THR 350 H 0.18 0.19 0.20 -0.55 8.28 8.30 1i1aC1 THR 350 HA 0.22 0.26 1.04 -0.75 4.39 5.16 1i1aC1 THR 350 HB 0.31 -0.01 -0.09 -0.04 4.32 4.49 1i1aC1 THR 350 HG23 0.14 0.01 -0.17 -0.04 1.22 1.16 1i1aC1 MET 351 H 0.21 0.69 0.30 -0.55 8.47 9.12 1i1aC1 MET 351 HA 0.10 0.06 0.82 -0.75 4.52 4.75 1i1aC1 MET 351 HB2 0.09 -0.04 0.06 -0.04 2.15 2.22 1i1aC1 MET 351 HB3 0.05 0.01 0.03 -0.04 2.03 2.09 1i1aC1 MET 351 HG2 0.10 0.11 -0.24 -0.04 2.63 2.56 1i1aC1 MET 351 HG3 0.16 -0.04 -0.55 -0.04 2.56 2.09 1i1aC1 MET 351 HE3 0.27 -0.01 -0.19 -0.04 2.10 2.13 1i1aC1 ALA 352 H 0.05 0.07 0.12 -0.55 8.40 8.10 1i1aC1 ALA 352 HA -0.28 0.07 0.46 -0.75 4.34 3.84 1i1aC1 ALA 352 HB3 0.10 0.00 0.13 -0.04 1.41 1.60 1i1aC1 PRO 353 HA -0.28 0.30 0.59 -0.51 4.44 4.54 1i1aC1 PRO 353 HB2 -0.33 -0.00 -0.11 -0.04 2.28 1.80 1i1aC1 PRO 353 HB3 -0.37 -0.17 0.11 -0.04 2.02 1.55 1i1aC1 PRO 353 HG2 -1.40 0.02 -0.04 -0.04 2.03 0.56 1i1aC1 PRO 353 HG3 -1.02 0.04 -0.19 -0.04 2.03 0.82 1i1aC1 PRO 353 HD2 -0.63 0.08 0.13 -0.04 3.68 3.23 1i1aC1 PRO 353 HD3 -1.65 0.09 0.16 -0.04 3.65 2.21 1i1aC1 PRO 354 HA -0.05 0.15 0.74 -0.51 4.44 4.77 1i1aC1 PRO 354 HB2 -0.04 -0.09 0.02 -0.04 2.28 2.13 1i1aC1 PRO 354 HB3 -0.05 0.10 0.09 -0.04 2.02 2.12 1i1aC1 PRO 354 HG2 -0.07 -0.07 0.13 -0.04 2.03 1.97 1i1aC1 PRO 354 HG3 -0.07 0.09 0.07 -0.04 2.03 2.08 1i1aC1 PRO 354 HD2 -0.14 0.04 0.29 -0.04 3.68 3.83 1i1aC1 PRO 354 HD3 -0.11 0.28 0.17 -0.04 3.65 3.94 1i1aC1 LYS 355 H -0.02 0.00 0.16 -0.55 8.42 8.01 1i1aC1 LYS 355 HA 0.01 0.11 0.36 -0.75 4.32 4.04 1i1aC1 LYS 355 HB2 0.01 0.06 -0.01 -0.04 1.87 1.89 1i1aC1 LYS 355 HB3 0.01 0.06 0.14 -0.04 1.79 1.96 1i1aC1 LYS 355 HG2 -0.01 -0.21 0.07 -0.04 1.46 1.26 1i1aC1 LYS 355 HG3 -0.00 0.07 0.04 -0.04 1.46 1.53 1i1aC1 LYS 355 HD2 -0.00 0.09 0.09 -0.04 1.69 1.82 1i1aC1 LYS 355 HD3 -0.01 0.00 0.28 -0.04 1.68 1.91 1i1aC1 LYS 355 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.89 1i1aC1 LYS 355 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 1i1aC1 GLU 356 H -0.02 0.07 -0.23 -0.55 8.60 7.88 1i1aC1 GLU 356 HA -0.01 0.09 0.34 -0.75 4.29 3.95 1i1aC1 GLU 356 HB2 -0.03 0.03 -0.08 -0.04 2.09 1.97 1i1aC1 GLU 356 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1i1aC1 GLU 356 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 1i1aC1 GLU 356 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 1i1aC1 GLU 357 H -0.04 1.04 -0.37 -0.55 8.60 8.69 1i1aC1 GLU 357 HA -0.04 0.09 0.79 -0.75 4.29 4.37 1i1aC1 GLU 357 HB2 -0.07 -0.06 0.10 -0.04 2.09 2.02 1i1aC1 GLU 357 HB3 -0.10 0.10 0.09 -0.04 1.99 2.04 1i1aC1 GLU 357 HG2 -0.09 0.00 0.15 -0.04 2.34 2.36 1i1aC1 GLU 357 HG3 -0.07 0.01 0.14 -0.04 2.34 2.37 1i1aC1 MET 358 H -0.02 0.49 -0.08 -0.55 8.47 8.30 1i1aC1 MET 358 HA -0.01 0.02 0.27 -0.75 4.52 4.04 1i1aC1 MET 358 HB2 0.02 0.16 0.18 -0.04 2.15 2.47 1i1aC1 MET 358 HB3 0.05 -0.03 0.21 -0.04 2.03 2.22 1i1aC1 MET 358 HG2 0.00 -0.02 -0.14 -0.04 2.63 2.43 1i1aC1 MET 358 HG3 0.07 -0.03 0.01 -0.04 2.56 2.57 1i1aC1 MET 358 HE3 0.28 0.00 -0.03 -0.04 2.10 2.32 1i1aC1 THR 359 H -0.02 0.33 -0.53 -0.55 8.28 7.51 1i1aC1 THR 359 HA 0.01 0.18 0.93 -0.75 4.39 4.76 1i1aC1 THR 359 HB 0.00 -0.04 0.01 -0.04 4.32 4.25 1i1aC1 THR 359 HG23 -0.00 0.01 -0.32 -0.04 1.22 0.87 1i1aC1 GLN 360 H -0.02 0.13 0.18 -0.55 8.47 8.21 1i1aC1 GLN 360 HA -0.01 0.02 0.44 -0.75 4.36 4.06 1i1aC1 GLN 360 HB2 -0.04 0.22 0.17 -0.04 2.15 2.46 1i1aC1 GLN 360 HB3 -0.02 -0.13 0.23 -0.04 2.02 2.05 1i1aC1 GLN 360 HG2 -0.02 -0.02 0.11 -0.04 2.40 2.42 1i1aC1 GLN 360 HG3 -0.02 -0.05 0.17 -0.04 2.39 2.45 1i1aC1 GLN 360 HE21 -0.04 -0.01 0.06 -0.04 6.97 6.94 1i1aC1 GLN 360 HE22 -0.03 -0.04 0.08 -0.04 7.69 7.66 1i1aC1 SER 361 H -0.01 0.08 0.20 -0.55 8.46 8.19 1i1aC1 SER 361 HA 0.00 0.13 0.52 -0.75 4.49 4.38 1i1aC1 SER 361 HB2 -0.00 0.04 0.15 -0.04 3.95 4.10 1i1aC1 SER 361 HB3 -0.01 -0.02 0.18 -0.04 3.93 4.04 1i1aC1 GLN 362 H -0.02 0.12 0.03 -0.55 8.47 8.05 1i1aC1 GLN 362 HA -0.02 -0.00 1.14 -0.75 4.36 4.72 1i1aC1 GLN 362 HB2 -0.04 0.01 -0.04 -0.04 2.15 2.04 1i1aC1 GLN 362 HB3 -0.04 0.10 -0.09 -0.04 2.02 1.95 1i1aC1 GLN 362 HG2 -0.01 -0.01 -0.34 -0.04 2.40 2.00 1i1aC1 GLN 362 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.20 1i1aC1 GLN 362 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.90 1i1aC1 GLN 362 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 1i1aC1 VAL 363 H -0.10 0.52 0.27 -0.55 8.24 8.38 1i1aC1 VAL 363 HA -0.14 0.23 0.95 -0.75 4.13 4.42 1i1aC1 VAL 363 HB -0.36 -0.05 0.05 -0.04 2.12 1.71 1i1aC1 VAL 363 HG13 -0.11 0.02 -0.26 -0.04 0.97 0.58 1i1aC1 VAL 363 HG23 -0.27 -0.01 -0.14 -0.04 0.95 0.49 1i1aC1 SER 364 H -0.26 0.15 0.14 -0.55 8.46 7.94 1i1aC1 SER 364 HA -0.25 0.34 1.11 -0.75 4.49 4.93 1i1aC1 SER 364 HB2 -0.16 -0.05 0.13 -0.04 3.95 3.84 1i1aC1 SER 364 HB3 -0.14 0.03 -0.10 -0.04 3.93 3.68 1i1aC1 ILE 365 H -0.45 0.65 0.22 -0.55 8.25 8.12 1i1aC1 ILE 365 HA -0.48 0.17 0.72 -0.75 4.18 3.84 1i1aC1 ILE 365 HB -1.15 -0.09 0.09 -0.04 1.89 0.70 1i1aC1 ILE 365 HG12 -0.65 0.06 -0.07 -0.04 1.49 0.79 1i1aC1 ILE 365 HG13 -0.91 -0.04 -0.13 -0.04 1.21 0.09 1i1aC1 ILE 365 HG23 -0.41 0.01 -0.10 -0.04 0.93 0.39 1i1aC1 ILE 365 HD13 -1.10 -0.00 -0.17 -0.04 0.88 -0.43 1i1aC1 THR 366 H -0.06 0.53 0.22 -0.55 8.28 8.43 1i1aC1 THR 366 HA 0.22 0.24 1.02 -0.75 4.39 5.12 1i1aC1 THR 366 HB 0.07 0.06 0.07 -0.04 4.32 4.49 1i1aC1 THR 366 HG23 0.26 -0.03 -0.21 -0.04 1.22 1.20 1i1aC1 CYS 367 H 0.37 0.40 0.33 -0.55 8.50 9.05 1i1aC1 CYS 367 HA 0.21 0.28 1.11 -0.75 4.58 5.43 1i1aC1 CYS 367 HB2 0.07 -0.01 -0.07 -0.04 2.97 2.91 1i1aC1 CYS 367 HB3 0.02 -0.07 0.13 -0.04 2.97 3.00 1i1aC1 MET 368 H 0.13 0.56 0.26 -0.55 8.47 8.88 1i1aC1 MET 368 HA -0.29 0.20 0.98 -0.75 4.52 4.66 1i1aC1 MET 368 HB2 0.08 -0.03 -0.04 -0.04 2.15 2.13 1i1aC1 MET 368 HB3 0.16 -0.02 0.13 -0.04 2.03 2.26 1i1aC1 MET 368 HG2 -0.06 0.02 -0.25 -0.04 2.63 2.29 1i1aC1 MET 368 HG3 -0.54 -0.01 -0.06 -0.04 2.56 1.91 1i1aC1 MET 368 HE3 0.13 -0.00 -0.08 -0.04 2.10 2.11 1i1aC1 VAL 369 H -0.06 0.72 0.31 -0.55 8.24 8.66 1i1aC1 VAL 369 HA -0.01 0.22 0.88 -0.75 4.13 4.47 1i1aC1 VAL 369 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1i1aC1 VAL 369 HG13 -0.27 0.00 -0.21 -0.04 0.97 0.45 1i1aC1 VAL 369 HG23 -0.11 0.02 -0.28 -0.04 0.95 0.53 1i1aC1 LYS 370 H 0.14 0.66 0.26 -0.55 8.42 8.93 1i1aC1 LYS 370 HA 0.35 0.27 1.34 -0.75 4.32 5.52 1i1aC1 LYS 370 HB2 0.10 -0.04 0.03 -0.04 1.87 1.92 1i1aC1 LYS 370 HB3 0.12 -0.04 -0.17 -0.04 1.79 1.65 1i1aC1 LYS 370 HG2 0.22 0.03 -0.07 -0.04 1.46 1.59 1i1aC1 LYS 370 HG3 0.18 0.01 -0.03 -0.04 1.46 1.57 1i1aC1 LYS 370 HD2 0.03 -0.01 -0.11 -0.04 1.69 1.56 1i1aC1 LYS 370 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 1i1aC1 LYS 370 HE2 0.07 0.00 -0.08 -0.04 2.99 2.94 1i1aC1 LYS 370 HE3 0.16 0.02 -0.07 -0.04 2.99 3.06 1i1aC1 GLY 371 H 0.08 0.24 0.14 -0.55 8.43 8.35 1i1aC1 GLY 371 HA2 0.04 -0.09 0.26 -0.51 4.01 3.72 1i1aC1 GLY 371 HA3 0.08 0.07 0.47 -0.51 4.01 4.12 1i1aC1 PHE 372 H -0.33 0.41 0.12 -0.55 8.34 7.99 1i1aC1 PHE 372 HA -0.05 0.39 0.72 -0.75 4.62 4.92 1i1aC1 PHE 372 HB2 -0.81 0.11 -0.04 -0.04 3.15 2.37 1i1aC1 PHE 372 HB3 -0.33 -0.06 -0.27 -0.04 3.06 2.36 1i1aC1 PHE 372 HD2 -0.09 0.04 -0.41 -0.04 7.28 6.78 1i1aC1 PHE 372 HE2 -0.04 0.13 -0.22 -0.04 7.38 7.21 1i1aC1 PHE 372 HZ -0.03 0.02 -0.36 -0.04 7.32 6.91 1i1aC1 TYR 373 H 0.29 0.73 0.28 -0.55 8.29 9.04 1i1aC1 TYR 373 HA 0.09 -0.09 0.37 -0.75 4.56 4.17 1i1aC1 TYR 373 HB2 0.09 -0.02 -0.26 -0.04 3.06 2.82 1i1aC1 TYR 373 HB3 0.09 0.01 -0.02 -0.04 2.98 3.03 1i1aC1 TYR 373 HD2 0.14 0.11 -0.25 -0.04 7.15 7.11 1i1aC1 TYR 373 HE2 0.10 0.07 0.03 -0.04 6.85 7.01 1i1aC1 PRO 374 HA -1.15 0.11 0.35 -0.51 4.44 3.25 1i1aC1 PRO 374 HB2 -0.24 -0.02 0.06 -0.04 2.28 2.05 1i1aC1 PRO 374 HB3 -0.35 0.20 0.09 -0.04 2.02 1.92 1i1aC1 PRO 374 HG2 0.01 -0.15 0.03 -0.04 2.03 1.89 1i1aC1 PRO 374 HG3 -0.01 0.17 0.07 -0.04 2.03 2.22 1i1aC1 PRO 374 HD2 0.12 0.04 0.40 -0.04 3.68 4.20 1i1aC1 PRO 374 HD3 0.14 0.27 0.07 -0.04 3.65 4.09 1i1aC1 PRO 375 HA -0.09 0.09 0.27 -0.51 4.44 4.20 1i1aC1 PRO 375 HB2 -0.40 0.02 0.16 -0.04 2.28 2.02 1i1aC1 PRO 375 HB3 -1.83 0.01 0.05 -0.04 2.02 0.21 1i1aC1 PRO 375 HG2 -0.27 0.04 -0.03 -0.04 2.03 1.74 1i1aC1 PRO 375 HG3 -0.49 0.04 0.05 -0.04 2.03 1.60 1i1aC1 PRO 375 HD2 -0.51 0.14 0.18 -0.04 3.68 3.45 1i1aC1 PRO 375 HD3 -0.83 0.15 0.14 -0.04 3.65 3.06 1i1aC1 ASP 376 H 0.07 0.30 -0.93 -0.55 8.40 7.28 1i1aC1 ASP 376 HA 0.03 0.08 0.69 -0.75 4.63 4.68 1i1aC1 ASP 376 HB2 0.02 0.02 0.12 -0.04 2.71 2.82 1i1aC1 ASP 376 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.64 1i1aC1 ILE 377 H 0.04 0.27 0.21 -0.55 8.25 8.22 1i1aC1 ILE 377 HA 0.06 0.23 0.77 -0.75 4.18 4.49 1i1aC1 ILE 377 HB -0.12 0.04 -0.58 -0.04 1.89 1.19 1i1aC1 ILE 377 HG12 -0.22 -0.03 -0.06 -0.04 1.49 1.14 1i1aC1 ILE 377 HG13 -0.06 0.11 0.07 -0.04 1.21 1.29 1i1aC1 ILE 377 HG23 -0.15 -0.00 -0.31 -0.04 0.93 0.43 1i1aC1 ILE 377 HD13 -1.22 -0.01 -0.21 -0.04 0.88 -0.60 1i1aC1 TYR 378 H 0.04 0.47 0.27 -0.55 8.29 8.52 1i1aC1 TYR 378 HA -0.03 0.13 0.80 -0.75 4.56 4.70 1i1aC1 TYR 378 HB2 -0.03 -0.08 -0.12 -0.04 3.06 2.78 1i1aC1 TYR 378 HB3 -0.03 0.01 0.07 -0.04 2.98 2.98 1i1aC1 TYR 378 HD2 -0.02 -0.03 -0.15 -0.04 7.15 6.90 1i1aC1 TYR 378 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.70 1i1aC1 THR 379 H -0.67 0.24 0.13 -0.55 8.28 7.42 1i1aC1 THR 379 HA -0.26 0.41 0.98 -0.75 4.39 4.75 1i1aC1 THR 379 HB -0.21 -0.04 -0.04 -0.04 4.32 3.98 1i1aC1 THR 379 HG23 -0.32 0.00 -0.17 -0.04 1.22 0.69 1i1aC1 GLU 380 H -0.32 0.57 0.31 -0.55 8.60 8.60 1i1aC1 GLU 380 HA -0.76 0.15 0.72 -0.75 4.29 3.64 1i1aC1 GLU 380 HB2 0.08 0.05 0.12 -0.04 2.09 2.30 1i1aC1 GLU 380 HB3 -0.10 -0.02 -0.22 -0.04 1.99 1.62 1i1aC1 GLU 380 HG2 0.03 -0.03 -0.08 -0.04 2.34 2.22 1i1aC1 GLU 380 HG3 -0.00 0.04 -0.47 -0.04 2.34 1.88 1i1aC1 TRP 381 H -0.53 0.20 0.13 -0.55 7.97 7.23 1i1aC1 TRP 381 HA -0.12 0.39 1.07 -0.75 4.62 5.21 1i1aC1 TRP 381 HB2 -0.21 -0.03 -0.05 -0.04 3.23 2.90 1i1aC1 TRP 381 HB3 0.03 -0.03 -0.10 -0.04 3.23 3.09 1i1aC1 TRP 381 HD1 -0.40 -0.02 -0.33 -0.04 7.22 6.43 1i1aC1 TRP 381 HE1 -0.04 0.14 -0.36 -0.04 10.20 9.90 1i1aC1 TRP 381 HE3 0.13 -0.05 -0.18 -0.04 7.59 7.45 1i1aC1 TRP 381 HZ2 0.01 0.02 -0.46 -0.04 7.44 6.96 1i1aC1 TRP 381 HZ3 0.20 0.02 -0.51 -0.04 7.13 6.79 1i1aC1 TRP 381 HH2 0.06 0.01 -0.24 -0.04 7.19 6.98 1i1aC1 LYS 382 H 0.40 0.42 0.24 -0.55 8.42 8.92 1i1aC1 LYS 382 HA 0.16 0.28 0.47 -0.75 4.32 4.48 1i1aC1 LYS 382 HB2 0.09 -0.05 -0.11 -0.04 1.87 1.76 1i1aC1 LYS 382 HB3 0.07 -0.10 -0.55 -0.04 1.79 1.17 1i1aC1 LYS 382 HG2 0.08 0.06 -0.37 -0.04 1.46 1.18 1i1aC1 LYS 382 HG3 0.08 -0.02 -0.84 -0.04 1.46 0.63 1i1aC1 LYS 382 HD2 0.03 0.01 -0.23 -0.04 1.69 1.46 1i1aC1 LYS 382 HD3 0.02 -0.06 -0.25 -0.04 1.68 1.36 1i1aC1 LYS 382 HE2 0.02 -0.12 -0.14 -0.04 2.99 2.72 1i1aC1 LYS 382 HE3 0.03 0.24 -0.20 -0.04 2.99 3.02 1i1aC1 MET 383 H 0.09 0.55 0.10 -0.55 8.47 8.66 1i1aC1 MET 383 HA -0.17 0.34 0.94 -0.75 4.52 4.88 1i1aC1 MET 383 HB2 0.02 -0.05 0.02 -0.04 2.15 2.10 1i1aC1 MET 383 HB3 -0.03 0.03 0.12 -0.04 2.03 2.10 1i1aC1 MET 383 HG2 -0.25 -0.01 -0.11 -0.04 2.63 2.22 1i1aC1 MET 383 HG3 -0.87 0.06 -0.11 -0.04 2.56 1.60 1i1aC1 MET 383 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 1i1aC1 ASN 384 H -0.14 0.77 0.30 -0.55 8.53 8.91 1i1aC1 ASN 384 HA -0.05 0.01 0.34 -0.75 4.76 4.30 1i1aC1 ASN 384 HB2 -0.05 0.13 0.00 -0.04 2.88 2.91 1i1aC1 ASN 384 HB3 -0.05 0.02 0.19 -0.04 2.79 2.91 1i1aC1 ASN 384 HD21 -0.12 -0.00 -0.02 -0.04 7.03 6.85 1i1aC1 ASN 384 HD22 -0.08 0.06 -0.11 -0.04 7.74 7.57 1i1aC1 GLY 385 H 0.01 0.08 -0.56 -0.55 8.43 7.41 1i1aC1 GLY 385 HA2 0.02 -0.02 0.10 -0.51 4.01 3.60 1i1aC1 GLY 385 HA3 0.00 0.09 0.27 -0.51 4.01 3.87 1i1aC1 GLN 386 H 0.02 0.63 -0.58 -0.55 8.47 7.99 1i1aC1 GLN 386 HA 0.03 0.21 0.79 -0.75 4.36 4.64 1i1aC1 GLN 386 HB2 0.02 0.03 0.16 -0.04 2.15 2.33 1i1aC1 GLN 386 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 1i1aC1 GLN 386 HG2 0.01 0.01 -0.06 -0.04 2.40 2.32 1i1aC1 GLN 386 HG3 0.00 0.14 -0.04 -0.04 2.39 2.45 1i1aC1 GLN 386 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 1i1aC1 GLN 386 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.68 1i1aC1 PRO 387 HA 0.13 0.16 0.50 -0.51 4.44 4.72 1i1aC1 PRO 387 HB2 0.10 -0.02 0.08 -0.04 2.28 2.40 1i1aC1 PRO 387 HB3 0.13 0.03 0.08 -0.04 2.02 2.22 1i1aC1 PRO 387 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 1i1aC1 PRO 387 HG3 0.07 0.03 0.03 -0.04 2.03 2.11 1i1aC1 PRO 387 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 1i1aC1 PRO 387 HD3 0.04 0.41 0.32 -0.04 3.65 4.38 1i1aC1 GLN 388 H 0.23 0.60 0.35 -0.55 8.47 9.11 1i1aC1 GLN 388 HA 0.14 0.12 0.73 -0.75 4.36 4.60 1i1aC1 GLN 388 HB2 0.33 -0.02 -0.16 -0.04 2.15 2.27 1i1aC1 GLN 388 HB3 0.21 -0.15 0.02 -0.04 2.02 2.06 1i1aC1 GLN 388 HG2 0.18 0.03 -0.04 -0.04 2.40 2.53 1i1aC1 GLN 388 HG3 0.21 -0.04 -0.17 -0.04 2.39 2.35 1i1aC1 GLN 388 HE21 0.08 0.01 0.05 -0.04 6.97 7.07 1i1aC1 GLN 388 HE22 0.12 -0.11 0.08 -0.04 7.69 7.74 1i1aC1 GLU 389 H 0.12 0.02 0.19 -0.55 8.60 8.38 1i1aC1 GLU 389 HA 0.00 0.26 0.93 -0.75 4.29 4.73 1i1aC1 GLU 389 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1i1aC1 GLU 389 HB3 0.04 0.05 -0.02 -0.04 1.99 2.01 1i1aC1 GLU 389 HG2 0.04 -0.06 0.12 -0.04 2.34 2.40 1i1aC1 GLU 389 HG3 0.01 0.04 -0.17 -0.04 2.34 2.18 1i1aC1 ASN 390 H 0.09 0.01 0.12 -0.55 8.53 8.20 1i1aC1 ASN 390 HA -0.03 0.24 0.83 -0.75 4.76 5.04 1i1aC1 ASN 390 HB2 0.03 -0.07 0.23 -0.04 2.88 3.02 1i1aC1 ASN 390 HB3 0.01 0.11 0.38 -0.04 2.79 3.25 1i1aC1 ASN 390 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 1i1aC1 ASN 390 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1i1aC1 TYR 391 H -0.19 0.64 0.09 -0.55 8.29 8.28 1i1aC1 TYR 391 HA 0.01 0.38 0.80 -0.75 4.56 5.00 1i1aC1 TYR 391 HB2 0.25 0.01 -0.26 -0.04 3.06 3.01 1i1aC1 TYR 391 HB3 0.09 -0.10 -0.35 -0.04 2.98 2.59 1i1aC1 TYR 391 HD2 0.15 -0.07 -0.49 -0.04 7.15 6.71 1i1aC1 TYR 391 HE2 0.04 0.23 0.05 -0.04 6.85 7.13 1i1aC1 LYS 392 H 0.24 0.40 0.27 -0.55 8.42 8.76 1i1aC1 LYS 392 HA 0.05 0.16 0.80 -0.75 4.32 4.58 1i1aC1 LYS 392 HB2 0.07 -0.05 0.05 -0.04 1.87 1.89 1i1aC1 LYS 392 HB3 0.05 0.08 0.05 -0.04 1.79 1.92 1i1aC1 LYS 392 HG2 0.00 -0.06 -0.42 -0.04 1.46 0.94 1i1aC1 LYS 392 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.34 1i1aC1 LYS 392 HD2 -0.02 -0.01 0.09 -0.04 1.69 1.71 1i1aC1 LYS 392 HD3 -0.07 0.21 0.26 -0.04 1.68 2.04 1i1aC1 LYS 392 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 1i1aC1 LYS 392 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1i1aC1 ASN 393 H 0.11 0.20 0.18 -0.55 8.53 8.47 1i1aC1 ASN 393 HA 0.15 0.11 1.00 -0.75 4.76 5.26 1i1aC1 ASN 393 HB2 0.07 -0.04 0.11 -0.04 2.88 2.98 1i1aC1 ASN 393 HB3 0.04 0.16 -0.00 -0.04 2.79 2.95 1i1aC1 ASN 393 HD21 -0.07 0.57 0.15 -0.04 7.03 7.64 1i1aC1 ASN 393 HD22 -0.02 -0.05 0.05 -0.04 7.74 7.67 1i1aC1 THR 394 H 0.12 0.75 0.39 -0.55 8.28 8.99 1i1aC1 THR 394 HA 0.06 0.06 0.62 -0.75 4.39 4.37 1i1aC1 THR 394 HB 0.07 0.06 0.17 -0.04 4.32 4.57 1i1aC1 THR 394 HG23 0.17 0.08 0.09 -0.04 1.22 1.52 1i1aC1 PRO 395 HA 0.03 0.11 0.51 -0.51 4.44 4.58 1i1aC1 PRO 395 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 1i1aC1 PRO 395 HB3 0.02 0.03 0.15 -0.04 2.02 2.19 1i1aC1 PRO 395 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 1i1aC1 PRO 395 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 1i1aC1 PRO 395 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 1i1aC1 PRO 395 HD3 0.03 0.10 0.24 -0.04 3.65 3.98 1i1aC1 PRO 396 HA 0.05 0.19 0.63 -0.51 4.44 4.80 1i1aC1 PRO 396 HB2 0.06 -0.03 0.08 -0.04 2.28 2.35 1i1aC1 PRO 396 HB3 0.18 -0.01 0.02 -0.04 2.02 2.17 1i1aC1 PRO 396 HG2 0.05 0.15 0.12 -0.04 2.03 2.31 1i1aC1 PRO 396 HG3 0.12 0.02 -0.00 -0.04 2.03 2.12 1i1aC1 PRO 396 HD2 0.04 0.06 0.25 -0.04 3.68 3.98 1i1aC1 PRO 396 HD3 0.04 0.10 0.21 -0.04 3.65 3.96 1i1aC1 THR 397 H -0.34 0.71 0.40 -0.55 8.28 8.50 1i1aC1 THR 397 HA -0.09 0.16 1.06 -0.75 4.39 4.76 1i1aC1 THR 397 HB -1.33 -0.07 0.06 -0.04 4.32 2.94 1i1aC1 THR 397 HG23 0.06 0.00 -0.17 -0.04 1.22 1.07 1i1aC1 MET 398 H -0.27 0.15 0.12 -0.55 8.47 7.92 1i1aC1 MET 398 HA -1.00 0.15 0.44 -0.75 4.52 3.36 1i1aC1 MET 398 HB2 -0.76 -0.00 0.10 -0.04 2.15 1.45 1i1aC1 MET 398 HB3 -0.24 -0.07 0.17 -0.04 2.03 1.85 1i1aC1 MET 398 HG2 -0.15 0.11 -0.21 -0.04 2.63 2.33 1i1aC1 MET 398 HG3 -0.32 0.08 -0.08 -0.04 2.56 2.19 1i1aC1 MET 398 HE3 -0.05 -0.02 0.02 -0.04 2.10 2.01 1i1aC1 ASP 399 H -0.10 0.71 0.30 -0.55 8.40 8.77 1i1aC1 ASP 399 HA 0.13 0.14 0.52 -0.75 4.63 4.67 1i1aC1 ASP 399 HB2 0.11 0.08 -0.04 -0.04 2.71 2.82 1i1aC1 ASP 399 HB3 -0.02 -0.20 -0.04 -0.04 2.70 2.40 1i1aC1 THR 400 H -0.04 0.10 0.12 -0.55 8.28 7.92 1i1aC1 THR 400 HA -0.02 0.16 0.41 -0.75 4.39 4.19 1i1aC1 THR 400 HB -0.04 -0.05 0.11 -0.04 4.32 4.30 1i1aC1 THR 400 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 1i1aC1 ASP 401 H -0.03 0.02 -0.11 -0.55 8.40 7.73 1i1aC1 ASP 401 HA -0.02 0.24 0.66 -0.75 4.63 4.75 1i1aC1 ASP 401 HB2 -0.02 0.06 0.17 -0.04 2.71 2.88 1i1aC1 ASP 401 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 1i1aC1 GLY 402 H -0.04 0.35 -0.68 -0.55 8.43 7.51 1i1aC1 GLY 402 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 1i1aC1 GLY 402 HA3 -0.01 0.13 0.53 -0.51 4.01 4.15 1i1aC1 SER 403 H 0.00 -0.03 -0.57 -0.55 8.46 7.32 1i1aC1 SER 403 HA 0.28 0.22 0.47 -0.75 4.49 4.71 1i1aC1 SER 403 HB2 0.05 0.03 -0.13 -0.04 3.95 3.86 1i1aC1 SER 403 HB3 0.05 0.07 -0.12 -0.04 3.93 3.89 1i1aC1 TYR 404 H -0.15 0.63 0.28 -0.55 8.29 8.50 1i1aC1 TYR 404 HA -0.14 0.23 1.10 -0.75 4.56 5.00 1i1aC1 TYR 404 HB2 -0.99 0.09 -0.03 -0.04 3.06 2.09 1i1aC1 TYR 404 HB3 -0.56 -0.00 -0.05 -0.04 2.98 2.33 1i1aC1 TYR 404 HD2 -0.10 -0.05 -0.38 -0.04 7.15 6.58 1i1aC1 TYR 404 HE2 -0.00 0.05 -0.04 -0.04 6.85 6.82 1i1aC1 PHE 405 H -0.23 0.54 0.36 -0.55 8.34 8.45 1i1aC1 PHE 405 HA 0.19 0.32 0.94 -0.75 4.62 5.31 1i1aC1 PHE 405 HB2 -0.03 0.02 0.13 -0.04 3.15 3.24 1i1aC1 PHE 405 HB3 -0.03 -0.16 -0.01 -0.04 3.06 2.81 1i1aC1 PHE 405 HD2 -0.10 -0.04 -0.09 -0.04 7.28 7.01 1i1aC1 PHE 405 HE2 0.15 0.02 -0.22 -0.04 7.38 7.29 1i1aC1 PHE 405 HZ 0.08 -0.01 -0.10 -0.04 7.32 7.25 1i1aC1 LEU 406 H 0.19 0.49 0.36 -0.55 8.37 8.87 1i1aC1 LEU 406 HA -0.14 0.08 0.41 -0.75 4.35 3.94 1i1aC1 LEU 406 HB2 0.05 0.09 0.04 -0.04 1.64 1.78 1i1aC1 LEU 406 HB3 0.06 0.12 -0.03 -0.04 1.64 1.76 1i1aC1 LEU 406 HG 0.15 -0.05 -0.23 -0.04 1.64 1.47 1i1aC1 LEU 406 HD13 -0.01 -0.03 -0.38 -0.04 0.93 0.46 1i1aC1 LEU 406 HD23 0.03 0.04 -0.18 -0.04 0.89 0.73 1i1aC1 TYR 407 H 0.23 0.21 0.24 -0.55 8.29 8.42 1i1aC1 TYR 407 HA 0.14 0.43 1.18 -0.75 4.56 5.55 1i1aC1 TYR 407 HB2 0.11 -0.03 0.09 -0.04 3.06 3.18 1i1aC1 TYR 407 HB3 0.12 0.00 -0.01 -0.04 2.98 3.05 1i1aC1 TYR 407 HD2 0.19 -0.00 -0.14 -0.04 7.15 7.16 1i1aC1 TYR 407 HE2 0.21 0.00 -0.11 -0.04 6.85 6.91 1i1aC1 SER 408 H 0.25 0.53 0.34 -0.55 8.46 9.03 1i1aC1 SER 408 HA 0.21 0.27 1.04 -0.75 4.49 5.25 1i1aC1 SER 408 HB2 0.02 0.02 -0.13 -0.04 3.95 3.82 1i1aC1 SER 408 HB3 0.06 -0.04 0.06 -0.04 3.93 3.97 1i1aC1 LYS 409 H 0.23 0.61 0.26 -0.55 8.42 8.97 1i1aC1 LYS 409 HA 0.15 0.28 1.13 -0.75 4.32 5.12 1i1aC1 LYS 409 HB2 0.08 -0.04 -0.08 -0.04 1.87 1.78 1i1aC1 LYS 409 HB3 0.08 -0.01 0.12 -0.04 1.79 1.94 1i1aC1 LYS 409 HG2 -0.04 0.00 -0.45 -0.04 1.46 0.92 1i1aC1 LYS 409 HG3 -0.06 0.03 -0.21 -0.04 1.46 1.17 1i1aC1 LYS 409 HD2 -0.06 -0.02 -0.13 -0.04 1.69 1.44 1i1aC1 LYS 409 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.50 1i1aC1 LYS 409 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.85 1i1aC1 LYS 409 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 1i1aC1 LEU 410 H -0.36 0.73 0.31 -0.55 8.37 8.50 1i1aC1 LEU 410 HA -0.16 0.16 0.72 -0.75 4.35 4.32 1i1aC1 LEU 410 HB2 -2.23 -0.04 -0.02 -0.04 1.64 -0.70 1i1aC1 LEU 410 HB3 -1.33 0.02 0.16 -0.04 1.64 0.45 1i1aC1 LEU 410 HG -0.36 0.01 -0.45 -0.04 1.64 0.80 1i1aC1 LEU 410 HD13 -0.02 0.04 -0.11 -0.04 0.93 0.80 1i1aC1 LEU 410 HD23 -0.39 -0.03 -0.16 -0.04 0.89 0.27 1i1aC1 ASN 411 H -0.07 0.88 0.43 -0.55 8.53 9.22 1i1aC1 ASN 411 HA -0.16 0.28 1.14 -0.75 4.76 5.26 1i1aC1 ASN 411 HB2 -0.05 0.04 0.01 -0.04 2.88 2.84 1i1aC1 ASN 411 HB3 -0.04 -0.08 0.02 -0.04 2.79 2.65 1i1aC1 ASN 411 HD21 -0.07 -0.05 -0.15 -0.04 7.03 6.72 1i1aC1 ASN 411 HD22 -0.06 -0.06 -0.05 -0.04 7.74 7.52 1i1aC1 VAL 412 H -0.13 0.54 0.27 -0.55 8.24 8.37 1i1aC1 VAL 412 HA -0.00 0.14 0.66 -0.75 4.13 4.18 1i1aC1 VAL 412 HB 0.10 -0.05 0.01 -0.04 2.12 2.15 1i1aC1 VAL 412 HG13 0.08 0.00 -0.31 -0.04 0.97 0.70 1i1aC1 VAL 412 HG23 -0.13 -0.00 -0.30 -0.04 0.95 0.48 1i1aC1 LYS 413 H 0.05 0.16 0.16 -0.55 8.42 8.22 1i1aC1 LYS 413 HA 0.01 0.18 0.62 -0.75 4.32 4.38 1i1aC1 LYS 413 HB2 0.05 -0.09 0.20 -0.04 1.87 1.99 1i1aC1 LYS 413 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 1i1aC1 LYS 413 HG2 0.02 0.06 0.03 -0.04 1.46 1.53 1i1aC1 LYS 413 HG3 0.03 -0.02 0.08 -0.04 1.46 1.50 1i1aC1 LYS 413 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 1i1aC1 LYS 413 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1i1aC1 LYS 413 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 1i1aC1 LYS 413 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 1i1aC1 LYS 414 H 0.02 0.70 0.44 -0.55 8.42 9.03 1i1aC1 LYS 414 HA 0.10 -0.00 0.29 -0.75 4.32 3.95 1i1aC1 LYS 414 HB2 0.03 0.14 -0.05 -0.04 1.87 1.95 1i1aC1 LYS 414 HB3 0.05 -0.00 0.12 -0.04 1.79 1.92 1i1aC1 LYS 414 HG2 0.10 -0.04 -0.23 -0.04 1.46 1.24 1i1aC1 LYS 414 HG3 0.16 -0.08 -0.06 -0.04 1.46 1.44 1i1aC1 LYS 414 HD2 0.07 0.02 -0.11 -0.04 1.69 1.62 1i1aC1 LYS 414 HD3 0.04 -0.03 -0.21 -0.04 1.68 1.43 1i1aC1 LYS 414 HE2 0.03 0.10 -0.07 -0.04 2.99 3.01 1i1aC1 LYS 414 HE3 0.04 -0.12 -0.08 -0.04 2.99 2.79 1i1aC1 GLU 415 H 0.07 0.12 -0.26 -0.55 8.60 7.98 1i1aC1 GLU 415 HA 0.07 0.08 0.35 -0.75 4.29 4.04 1i1aC1 GLU 415 HB2 0.05 -0.03 0.02 -0.04 2.09 2.09 1i1aC1 GLU 415 HB3 0.04 0.05 0.02 -0.04 1.99 2.05 1i1aC1 GLU 415 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1i1aC1 GLU 415 HG3 0.04 -0.02 0.07 -0.04 2.34 2.39 1i1aC1 THR 416 H 0.11 0.27 -0.12 -0.55 8.28 8.00 1i1aC1 THR 416 HA 0.10 0.04 0.33 -0.75 4.39 4.10 1i1aC1 THR 416 HB 0.23 0.04 -0.02 -0.04 4.32 4.53 1i1aC1 THR 416 HG23 0.17 0.00 -0.04 -0.04 1.22 1.31 1i1aC1 TRP 417 H 0.31 0.32 -0.37 -0.55 7.97 7.69 1i1aC1 TRP 417 HA 0.21 0.04 0.39 -0.75 4.62 4.51 1i1aC1 TRP 417 HB2 -0.17 -0.09 -0.05 -0.04 3.23 2.88 1i1aC1 TRP 417 HB3 -0.04 0.27 0.15 -0.04 3.23 3.57 1i1aC1 TRP 417 HD1 -0.02 0.02 -0.08 -0.04 7.22 7.10 1i1aC1 TRP 417 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 1i1aC1 TRP 417 HE3 -1.02 -0.04 -0.06 -0.04 7.59 6.43 1i1aC1 TRP 417 HZ2 0.04 -0.07 0.07 -0.04 7.44 7.43 1i1aC1 TRP 417 HZ3 -0.25 -0.04 -0.11 -0.04 7.13 6.69 1i1aC1 TRP 417 HH2 0.04 -0.14 -0.03 -0.04 7.19 7.01 1i1aC1 GLN 418 H 0.15 0.50 -0.02 -0.55 8.47 8.56 1i1aC1 GLN 418 HA -0.34 0.08 0.38 -0.75 4.36 3.72 1i1aC1 GLN 418 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 1i1aC1 GLN 418 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 1i1aC1 GLN 418 HG2 0.13 -0.01 -0.01 -0.04 2.40 2.46 1i1aC1 GLN 418 HG3 0.25 0.15 0.02 -0.04 2.39 2.78 1i1aC1 GLN 418 HE21 0.08 0.01 -0.02 -0.04 6.97 7.00 1i1aC1 GLN 418 HE22 0.13 -0.01 -0.01 -0.04 7.69 7.76 1i1aC1 GLN 419 H -0.01 0.47 -0.21 -0.55 8.47 8.18 1i1aC1 GLN 419 HA -0.06 0.01 0.36 -0.75 4.36 3.91 1i1aC1 GLN 419 HB2 -0.02 0.00 -0.04 -0.04 2.15 2.05 1i1aC1 GLN 419 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.98 1i1aC1 GLN 419 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.29 1i1aC1 GLN 419 HG3 0.03 0.25 -0.02 -0.04 2.39 2.61 1i1aC1 GLN 419 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1i1aC1 GLN 419 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 1i1aC1 GLY 420 H -0.19 0.30 -0.69 -0.55 8.43 7.31 1i1aC1 GLY 420 HA2 -0.26 -0.03 0.21 -0.51 4.01 3.42 1i1aC1 GLY 420 HA3 -0.15 0.09 0.61 -0.51 4.01 4.05 1i1aC1 ASN 421 H -0.05 0.22 -0.01 -0.55 8.53 8.13 1i1aC1 ASN 421 HA -0.14 0.07 0.48 -0.75 4.76 4.41 1i1aC1 ASN 421 HB2 -0.40 0.03 -0.04 -0.04 2.88 2.43 1i1aC1 ASN 421 HB3 -0.37 -0.08 0.02 -0.04 2.79 2.32 1i1aC1 ASN 421 HD21 0.01 -0.13 0.03 -0.04 7.03 6.90 1i1aC1 ASN 421 HD22 0.07 0.79 0.21 -0.04 7.74 8.77 1i1aC1 THR 422 H -0.22 0.07 0.21 -0.55 8.28 7.79 1i1aC1 THR 422 HA 0.00 0.36 0.96 -0.75 4.39 4.96 1i1aC1 THR 422 HB -0.07 -0.14 0.19 -0.04 4.32 4.26 1i1aC1 THR 422 HG23 0.07 -0.01 -0.24 -0.04 1.22 1.00 1i1aC1 PHE 423 H 0.42 0.54 0.37 -0.55 8.34 9.11 1i1aC1 PHE 423 HA 0.26 0.22 0.98 -0.75 4.62 5.33 1i1aC1 PHE 423 HB2 0.37 0.00 0.09 -0.04 3.15 3.57 1i1aC1 PHE 423 HB3 0.19 -0.01 -0.04 -0.04 3.06 3.15 1i1aC1 PHE 423 HD2 0.16 0.08 -0.06 -0.04 7.28 7.41 1i1aC1 PHE 423 HE2 0.05 0.07 -0.09 -0.04 7.38 7.36 1i1aC1 PHE 423 HZ 0.20 0.03 -0.36 -0.04 7.32 7.15 1i1aC1 THR 424 H 0.44 0.62 0.34 -0.55 8.28 9.12 1i1aC1 THR 424 HA 0.17 0.30 1.03 -0.75 4.39 5.14 1i1aC1 THR 424 HB 0.09 -0.04 -0.00 -0.04 4.32 4.32 1i1aC1 THR 424 HG23 -0.01 -0.00 -0.39 -0.04 1.22 0.77 1i1aC1 CYS 425 H -0.23 0.61 0.24 -0.55 8.50 8.58 1i1aC1 CYS 425 HA -1.16 0.18 0.76 -0.75 4.58 3.61 1i1aC1 CYS 425 HB2 -1.21 0.00 -0.01 -0.04 2.97 1.72 1i1aC1 CYS 425 HB3 -0.41 -0.05 0.16 -0.04 2.97 2.63 1i1aC1 SER 426 H -0.36 0.65 0.28 -0.55 8.46 8.49 1i1aC1 SER 426 HA -0.09 0.21 0.98 -0.75 4.49 4.83 1i1aC1 SER 426 HB2 -0.05 -0.04 -0.12 -0.04 3.95 3.70 1i1aC1 SER 426 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83 1i1aC1 VAL 427 H -0.02 0.64 0.35 -0.55 8.24 8.66 1i1aC1 VAL 427 HA -0.03 0.33 1.13 -0.75 4.13 4.80 1i1aC1 VAL 427 HB -0.08 -0.03 -0.05 -0.04 2.12 1.92 1i1aC1 VAL 427 HG13 -0.15 0.01 -0.19 -0.04 0.97 0.60 1i1aC1 VAL 427 HG23 -0.19 -0.00 -0.38 -0.04 0.95 0.35 1i1aC1 LEU 428 H 0.09 0.52 0.26 -0.55 8.37 8.69 1i1aC1 LEU 428 HA 0.10 0.48 1.15 -0.75 4.35 5.32 1i1aC1 LEU 428 HB2 0.14 -0.15 0.12 -0.04 1.64 1.71 1i1aC1 LEU 428 HB3 0.04 0.03 -0.06 -0.04 1.64 1.61 1i1aC1 LEU 428 HG -0.07 -0.11 -0.14 -0.04 1.64 1.28 1i1aC1 LEU 428 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.75 1i1aC1 LEU 428 HD23 0.08 0.02 -0.23 -0.04 0.89 0.72 1i1aC1 HIS 429 H 0.09 0.50 0.06 -0.55 8.41 8.52 1i1aC1 HIS 429 HA -0.04 0.21 0.78 -0.75 4.63 4.82 1i1aC1 HIS 429 HB2 -0.15 0.03 -0.16 -0.04 3.26 2.94 1i1aC1 HIS 429 HB3 -0.05 -0.05 -0.04 -0.04 3.20 3.01 1i1aC1 HIS 429 HD2 -0.10 0.14 0.15 -0.04 6.97 7.12 1i1aC1 HIS 429 HE1 0.13 0.23 -0.11 -0.04 7.75 7.95 1i1aC1 GLU 430 H -0.68 0.27 0.12 -0.55 8.60 7.77 1i1aC1 GLU 430 HA -0.31 0.08 0.37 -0.75 4.29 3.68 1i1aC1 GLU 430 HB2 -0.19 0.02 0.16 -0.04 2.09 2.04 1i1aC1 GLU 430 HB3 -0.28 -0.01 0.11 -0.04 1.99 1.77 1i1aC1 GLU 430 HG2 -0.35 0.01 0.07 -0.04 2.34 2.03 1i1aC1 GLU 430 HG3 -0.27 0.03 -0.13 -0.04 2.34 1.93 1i1aC1 GLY 431 H 0.06 0.00 -0.69 -0.55 8.43 7.26 1i1aC1 GLY 431 HA2 0.08 0.19 0.54 -0.51 4.01 4.32 1i1aC1 GLY 431 HA3 0.29 0.01 -0.08 -0.51 4.01 3.71 1i1aC1 LEU 432 H 0.11 0.46 -0.20 -0.55 8.37 8.19 1i1aC1 LEU 432 HA 0.03 0.14 0.72 -0.75 4.35 4.49 1i1aC1 LEU 432 HB2 0.05 -0.01 -0.24 -0.04 1.64 1.40 1i1aC1 LEU 432 HB3 -0.04 0.16 -0.12 -0.04 1.64 1.60 1i1aC1 LEU 432 HG 0.10 -0.11 -0.17 -0.04 1.64 1.42 1i1aC1 LEU 432 HD13 -0.01 -0.01 -0.35 -0.04 0.93 0.53 1i1aC1 LEU 432 HD23 -0.00 0.05 -0.12 -0.04 0.89 0.78 1i1aC1 HIS 433 H 0.05 0.15 0.14 -0.55 8.41 8.19 1i1aC1 HIS 433 HA -0.02 0.03 0.45 -0.75 4.63 4.34 1i1aC1 HIS 433 HB2 -0.06 0.00 0.22 -0.04 3.26 3.38 1i1aC1 HIS 433 HB3 -0.09 0.02 0.08 -0.04 3.20 3.17 1i1aC1 HIS 433 HD2 -0.02 0.00 0.06 -0.04 6.97 6.97 1i1aC1 HIS 433 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.71 1i1aC1 ASN 434 H 0.04 0.15 0.26 -0.55 8.53 8.44 1i1aC1 ASN 434 HA -0.17 0.00 0.38 -0.75 4.76 4.21 1i1aC1 ASN 434 HB2 -0.03 0.31 -0.07 -0.04 2.88 3.05 1i1aC1 ASN 434 HB3 0.19 -0.02 0.26 -0.04 2.79 3.18 1i1aC1 ASN 434 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1i1aC1 ASN 434 HD22 0.10 -0.10 -0.29 -0.04 7.74 7.41 1i1aC1 HIS 435 H 0.14 0.52 -0.16 -0.55 8.41 8.37 1i1aC1 HIS 435 HA 0.00 0.21 0.28 -0.75 4.63 4.36 1i1aC1 HIS 435 HB2 0.05 0.19 0.02 -0.04 3.26 3.48 1i1aC1 HIS 435 HB3 0.01 -0.15 0.05 -0.04 3.20 3.07 1i1aC1 HIS 435 HD2 0.00 0.17 0.09 -0.04 6.97 7.18 1i1aC1 HIS 435 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 1i1aC1 HIS 436 H -0.17 0.35 -0.55 -0.55 8.41 7.49 1i1aC1 HIS 436 HA 0.04 0.33 1.14 -0.75 4.63 5.38 1i1aC1 HIS 436 HB2 0.01 -0.07 0.03 -0.04 3.26 3.18 1i1aC1 HIS 436 HB3 0.02 0.04 -0.28 -0.04 3.20 2.94 1i1aC1 HIS 436 HD2 -0.02 0.39 0.08 -0.04 6.97 7.38 1i1aC1 HIS 436 HE1 -0.02 -0.08 -0.08 -0.04 7.75 7.53 1i1aC1 THR 437 H 0.11 0.50 0.37 -0.55 8.28 8.70 1i1aC1 THR 437 HA 0.03 0.07 0.53 -0.75 4.39 4.26 1i1aC1 THR 437 HB -0.08 0.12 -0.19 -0.04 4.32 4.13 1i1aC1 THR 437 HG23 -0.07 0.00 -0.23 -0.04 1.22 0.88 1i1aC1 GLU 438 H 0.01 0.26 0.21 -0.55 8.60 8.53 1i1aC1 GLU 438 HA -0.07 0.40 0.95 -0.75 4.29 4.82 1i1aC1 GLU 438 HB2 0.01 -0.04 -0.10 -0.04 2.09 1.91 1i1aC1 GLU 438 HB3 -0.03 0.00 -0.09 -0.04 1.99 1.84 1i1aC1 GLU 438 HG2 0.01 -0.00 -0.17 -0.04 2.34 2.13 1i1aC1 GLU 438 HG3 0.03 0.12 -0.39 -0.04 2.34 2.06 1i1aC1 LYS 439 H -0.10 0.45 0.26 -0.55 8.42 8.48 1i1aC1 LYS 439 HA 0.00 0.14 0.92 -0.75 4.32 4.63 1i1aC1 LYS 439 HB2 -0.06 -0.05 -0.01 -0.04 1.87 1.71 1i1aC1 LYS 439 HB3 0.02 0.04 -0.00 -0.04 1.79 1.81 1i1aC1 LYS 439 HG2 -0.09 -0.08 -0.39 -0.04 1.46 0.87 1i1aC1 LYS 439 HG3 -0.10 0.16 -0.12 -0.04 1.46 1.35 1i1aC1 LYS 439 HD2 -0.01 -0.03 0.09 -0.04 1.69 1.70 1i1aC1 LYS 439 HD3 -0.01 0.07 0.32 -0.04 1.68 2.02 1i1aC1 LYS 439 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.80 1i1aC1 LYS 439 HE3 -0.08 0.01 0.04 -0.04 2.99 2.92 1i1aC1 SER 440 H 0.07 0.14 0.16 -0.55 8.46 8.28 1i1aC1 SER 440 HA 0.20 0.42 1.10 -0.75 4.49 5.45 1i1aC1 SER 440 HB2 0.09 -0.02 0.02 -0.04 3.95 4.00 1i1aC1 SER 440 HB3 0.13 -0.01 0.05 -0.04 3.93 4.06 1i1aC1 LEU 441 H 0.31 0.39 0.37 -0.55 8.37 8.89 1i1aC1 LEU 441 HA 0.24 0.07 0.69 -0.75 4.35 4.59 1i1aC1 LEU 441 HB2 0.37 0.01 -0.31 -0.04 1.64 1.68 1i1aC1 LEU 441 HB3 0.52 0.01 -0.04 -0.04 1.64 2.09 1i1aC1 LEU 441 HG 0.42 -0.01 -0.02 -0.04 1.64 1.99 1i1aC1 LEU 441 HD13 0.21 -0.01 -0.11 -0.04 0.93 0.98 1i1aC1 LEU 441 HD23 0.23 -0.02 -0.31 -0.04 0.89 0.75 1i1aC1 SER 442 H 0.21 0.10 0.04 -0.55 8.46 8.26 1i1aC1 SER 442 HA -0.01 0.30 0.75 -0.75 4.49 4.77 1i1aC1 SER 442 HB2 0.05 -0.04 -0.03 -0.04 3.95 3.89 1i1aC1 SER 442 HB3 -0.05 -0.40 0.21 -0.04 3.93 3.65 1i1aC1 HIS 443 H -0.05 0.16 0.05 -0.55 8.41 8.02 1i1aC1 HIS 443 HA -0.13 0.06 0.21 -0.75 4.63 4.02 1i1aC1 HIS 443 HB2 -0.00 -0.06 -0.09 -0.04 3.26 3.07 1i1aC1 HIS 443 HB3 0.01 0.13 0.01 -0.04 3.20 3.30 1i1aC1 HIS 443 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.93 1i1aC1 HIS 443 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75