============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 3 1.040 110.587 61.923 2.852 -99.200 -91.000 TRP6 3 1.020 111.786 59.910 3.274 -99.200 -91.000 TRP 4 1.040 108.909 61.523 7.222 -99.200 -91.000 TRP6 4 1.020 107.637 61.296 9.209 -99.200 -91.000 TRP 8 1.040 96.479 53.981 7.590 -99.200 -91.000 TRP6 8 1.020 95.918 53.656 9.866 -99.200 -91.000 PHE 26 1.000 79.027 50.234 18.403 -99.200 -91.000 TRP 30 1.040 81.555 40.963 5.771 -99.200 -91.000 TRP6 30 1.020 80.000 40.027 4.258 -99.200 -91.000 TYR 33 0.840 90.029 35.427 -1.512 -99.200 -91.000 TYR 34 0.840 95.287 44.683 -1.850 -99.200 -91.000 HIS 37 0.900 97.244 38.085 -6.347 -99.200 -91.000 HIS 60 0.900 103.850 40.780 21.594 -99.200 -91.000 TYR 67 0.840 97.813 41.380 6.411 -99.200 -91.000 TYR 76 0.840 85.074 47.708 3.791 -99.200 -91.000 TYR 81 0.840 90.339 33.676 6.878 -99.200 -91.000 PHE 90 1.000 93.085 24.346 16.659 -99.200 -91.000 PHE 117 1.000 103.328 44.972 23.223 -99.200 -91.000 TYR 123 0.840 93.438 48.541 24.654 -99.200 -91.000 HIS 125 0.900 90.616 41.939 24.617 -99.200 -91.000 PHE 146 1.000 86.816 37.778 16.225 -99.200 -91.000 TRP 152 1.040 84.433 34.389 28.842 -99.200 -91.000 TRP6 152 1.020 82.429 33.708 27.803 -99.200 -91.000 TYR 160 0.840 79.468 49.399 42.116 -99.200 -91.000 PHE 163 1.000 84.285 46.741 31.747 -99.200 -91.000 TRP 170 1.040 86.136 37.476 36.711 -99.200 -91.000 TRP6 170 1.020 85.644 37.259 39.018 -99.200 -91.000 PHE 172 1.000 95.214 34.236 31.079 -99.200 -91.000 HIS 182 0.900 90.832 19.589 24.997 -99.200 -91.000 TYR 187 0.840 80.644 31.267 35.834 -99.200 -91.000 TYR 203 0.840 79.288 29.036 41.649 -99.200 -91.000 TYR 216 0.840 89.399 25.493 41.180 -99.200 -91.000 TRP 223 1.040 88.132 33.366 38.024 -99.200 -91.000 TRP6 223 1.020 87.732 31.036 38.148 -99.200 -91.000 PHE 233 1.000 96.467 39.652 31.924 -99.200 -91.000 TYR 235 0.840 102.293 34.840 39.922 -99.200 -91.000 PHE 243 1.000 100.604 24.187 35.722 -99.200 -91.000 PHE 244 1.000 102.337 20.787 32.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofvA1 LYS 231 HA -0.08 -0.07 0.18 -0.75 4.32 3.60 2ofvA1 PRO 232 HA -0.22 0.03 0.50 -0.51 4.44 4.24 2ofvA1 PRO 232 HB2 -1.95 -0.06 -0.00 -0.04 2.28 0.23 2ofvA1 PRO 232 HB3 -0.86 -0.00 0.10 -0.04 2.02 1.21 2ofvA1 PRO 232 HG2 -0.67 0.04 0.06 -0.04 2.03 1.41 2ofvA1 PRO 232 HG3 -0.27 0.02 0.06 -0.04 2.03 1.80 2ofvA1 PRO 232 HD2 -0.55 0.10 0.14 -0.04 3.68 3.33 2ofvA1 PRO 232 HD3 -0.28 0.10 0.16 -0.04 3.65 3.59 2ofvA1 TRP 233 H 0.00 0.10 0.19 -0.55 7.97 7.72 2ofvA1 TRP 233 HA -0.09 0.15 0.30 -0.75 4.62 4.22 2ofvA1 TRP 233 HB2 0.02 0.03 0.10 -0.04 3.23 3.34 2ofvA1 TRP 233 HB3 0.01 0.01 0.15 -0.04 3.23 3.35 2ofvA1 TRP 233 HD1 0.13 0.00 0.09 -0.04 7.22 7.41 2ofvA1 TRP 233 HE1 0.24 0.00 0.01 -0.04 10.20 10.41 2ofvA1 TRP 233 HE3 0.10 0.04 -0.25 -0.04 7.59 7.43 2ofvA1 TRP 233 HZ2 0.07 -0.01 -0.01 -0.04 7.44 7.45 2ofvA1 TRP 233 HZ3 0.10 0.01 -0.05 -0.04 7.13 7.15 2ofvA1 TRP 233 HH2 0.06 0.00 -0.02 -0.04 7.19 7.19 2ofvA1 TRP 234 H -1.46 -0.04 -0.30 -0.55 7.97 5.63 2ofvA1 TRP 234 HA -0.57 0.21 0.68 -0.75 4.62 4.19 2ofvA1 TRP 234 HB2 -0.69 0.02 0.07 -0.04 3.23 2.59 2ofvA1 TRP 234 HB3 -2.22 -0.02 0.01 -0.04 3.23 0.97 2ofvA1 TRP 234 HD1 -1.64 -0.03 0.02 -0.04 7.22 5.52 2ofvA1 TRP 234 HE1 -0.22 -0.00 0.01 -0.04 10.20 9.94 2ofvA1 TRP 234 HE3 -0.28 0.01 -0.25 -0.04 7.59 7.03 2ofvA1 TRP 234 HZ2 -0.13 -0.01 -0.01 -0.04 7.44 7.26 2ofvA1 TRP 234 HZ3 -0.17 0.00 -0.05 -0.04 7.13 6.88 2ofvA1 TRP 234 HH2 -0.12 0.01 -0.02 -0.04 7.19 7.01 2ofvA1 GLU 235 H -0.74 0.34 -0.44 -0.55 8.60 7.22 2ofvA1 GLU 235 HA -0.35 0.00 0.52 -0.75 4.29 3.70 2ofvA1 GLU 235 HB2 -0.76 -0.07 0.05 -0.04 2.09 1.26 2ofvA1 GLU 235 HB3 -0.36 0.10 -0.09 -0.04 1.99 1.60 2ofvA1 GLU 235 HG2 -0.30 0.22 -0.13 -0.04 2.34 2.09 2ofvA1 GLU 235 HG3 -0.36 -0.10 0.07 -0.04 2.34 1.90 2ofvA1 ASP 236 H -0.16 0.06 0.15 -0.55 8.40 7.90 2ofvA1 ASP 236 HA -0.05 0.07 0.36 -0.75 4.63 4.26 2ofvA1 ASP 236 HB2 -0.15 -0.04 0.16 -0.04 2.71 2.64 2ofvA1 ASP 236 HB3 -0.10 -0.02 -0.09 -0.04 2.70 2.45 2ofvA1 GLU 237 H 0.00 0.19 0.14 -0.55 8.60 8.38 2ofvA1 GLU 237 HA 0.02 0.13 0.93 -0.75 4.29 4.63 2ofvA1 GLU 237 HB2 0.01 0.11 0.06 -0.04 2.09 2.22 2ofvA1 GLU 237 HB3 0.04 0.00 0.22 -0.04 1.99 2.22 2ofvA1 GLU 237 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 2ofvA1 GLU 237 HG3 0.08 0.03 -0.04 -0.04 2.34 2.37 2ofvA1 TRP 238 H 0.34 0.21 0.01 -0.55 7.97 7.99 2ofvA1 TRP 238 HA -0.03 0.27 0.71 -0.75 4.62 4.82 2ofvA1 TRP 238 HB2 -0.01 -0.01 0.09 -0.04 3.23 3.27 2ofvA1 TRP 238 HB3 -0.01 0.03 -0.05 -0.04 3.23 3.15 2ofvA1 TRP 238 HD1 -0.03 -0.07 -0.02 -0.04 7.22 7.06 2ofvA1 TRP 238 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.06 2ofvA1 TRP 238 HE3 -0.00 0.05 -0.14 -0.04 7.59 7.46 2ofvA1 TRP 238 HZ2 -0.02 0.00 -0.05 -0.04 7.44 7.34 2ofvA1 TRP 238 HZ3 -0.01 0.03 -0.48 -0.04 7.13 6.63 2ofvA1 TRP 238 HH2 -0.01 -0.04 -0.07 -0.04 7.19 7.03 2ofvA1 GLU 239 H 0.26 0.04 -0.21 -0.55 8.60 8.15 2ofvA1 GLU 239 HA -0.10 0.31 0.89 -0.75 4.29 4.63 2ofvA1 GLU 239 HB2 0.07 0.00 -0.07 -0.04 2.09 2.06 2ofvA1 GLU 239 HB3 0.00 -0.04 0.07 -0.04 1.99 1.97 2ofvA1 GLU 239 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.27 2ofvA1 GLU 239 HG3 0.31 -0.04 -0.00 -0.04 2.34 2.56 2ofvA1 VAL 240 H -0.04 0.45 0.36 -0.55 8.24 8.46 2ofvA1 VAL 240 HA 0.05 0.16 0.70 -0.75 4.13 4.28 2ofvA1 VAL 240 HB 0.15 0.00 0.01 -0.04 2.12 2.24 2ofvA1 VAL 240 HG13 -0.15 0.01 -0.30 -0.04 0.97 0.49 2ofvA1 VAL 240 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 2ofvA1 PRO 241 HA -0.01 0.05 0.58 -0.51 4.44 4.56 2ofvA1 PRO 241 HB2 0.02 -0.09 0.07 -0.04 2.28 2.24 2ofvA1 PRO 241 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 2ofvA1 PRO 241 HG2 0.03 0.08 0.08 -0.04 2.03 2.18 2ofvA1 PRO 241 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 2ofvA1 PRO 241 HD2 0.11 0.10 0.21 -0.04 3.68 4.05 2ofvA1 PRO 241 HD3 0.06 0.21 0.18 -0.04 3.65 4.07 2ofvA1 ARG 242 H -0.05 0.16 0.21 -0.55 8.46 8.23 2ofvA1 ARG 242 HA -0.02 0.10 0.33 -0.75 4.34 3.99 2ofvA1 ARG 242 HB2 -0.17 0.02 0.15 -0.04 1.90 1.86 2ofvA1 ARG 242 HB3 -0.09 -0.01 0.05 -0.04 1.80 1.71 2ofvA1 ARG 242 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.56 2ofvA1 ARG 242 HG3 -0.43 0.03 0.03 -0.04 1.67 1.26 2ofvA1 ARG 242 HD2 -0.12 -0.03 -0.05 -0.04 3.22 2.98 2ofvA1 ARG 242 HD3 -0.20 0.01 -0.03 -0.04 3.22 2.95 2ofvA1 GLU 243 H -0.01 -0.01 -0.35 -0.55 8.60 7.68 2ofvA1 GLU 243 HA -0.01 0.12 0.36 -0.75 4.29 4.01 2ofvA1 GLU 243 HB2 -0.00 -0.02 -0.03 -0.04 2.09 2.00 2ofvA1 GLU 243 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 2ofvA1 GLU 243 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2ofvA1 GLU 243 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 2ofvA1 THR 244 H 0.04 0.42 -0.34 -0.55 8.28 7.85 2ofvA1 THR 244 HA -0.05 0.08 0.50 -0.75 4.39 4.17 2ofvA1 THR 244 HB -0.19 -0.15 0.18 -0.04 4.32 4.11 2ofvA1 THR 244 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 2ofvA1 LEU 245 H 0.06 0.46 -0.44 -0.55 8.37 7.90 2ofvA1 LEU 245 HA 0.09 0.33 1.12 -0.75 4.35 5.13 2ofvA1 LEU 245 HB2 0.15 0.13 0.02 -0.04 1.64 1.89 2ofvA1 LEU 245 HB3 0.06 -0.08 -0.15 -0.04 1.64 1.42 2ofvA1 LEU 245 HG 0.19 -0.06 -0.37 -0.04 1.64 1.36 2ofvA1 LEU 245 HD13 0.19 -0.01 -0.20 -0.04 0.93 0.87 2ofvA1 LEU 245 HD23 0.15 0.02 -0.23 -0.04 0.89 0.78 2ofvA1 LYS 246 H 0.05 0.39 0.19 -0.55 8.42 8.50 2ofvA1 LYS 246 HA -0.01 0.17 0.82 -0.75 4.32 4.55 2ofvA1 LYS 246 HB2 0.02 0.06 -0.11 -0.04 1.87 1.80 2ofvA1 LYS 246 HB3 0.09 -0.07 0.15 -0.04 1.79 1.92 2ofvA1 LYS 246 HG2 0.06 -0.01 -0.31 -0.04 1.46 1.16 2ofvA1 LYS 246 HG3 0.00 0.05 -0.04 -0.04 1.46 1.43 2ofvA1 LYS 246 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 2ofvA1 LYS 246 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2ofvA1 LYS 246 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 2ofvA1 LYS 246 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2ofvA1 LEU 247 H -0.13 0.21 0.02 -0.55 8.37 7.92 2ofvA1 LEU 247 HA -0.06 0.03 0.54 -0.75 4.35 4.10 2ofvA1 LEU 247 HB2 -0.53 0.03 0.09 -0.04 1.64 1.19 2ofvA1 LEU 247 HB3 -0.91 0.02 -0.13 -0.04 1.64 0.58 2ofvA1 LEU 247 HG -0.80 -0.02 -0.15 -0.04 1.64 0.63 2ofvA1 LEU 247 HD13 -0.29 0.01 -0.29 -0.04 0.93 0.32 2ofvA1 LEU 247 HD23 -0.83 0.01 -0.10 -0.04 0.89 -0.06 2ofvA1 VAL 248 H 0.15 0.50 0.44 -0.55 8.24 8.79 2ofvA1 VAL 248 HA 0.14 0.20 0.96 -0.75 4.13 4.67 2ofvA1 VAL 248 HB 0.13 0.06 0.12 -0.04 2.12 2.39 2ofvA1 VAL 248 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.89 2ofvA1 VAL 248 HG23 0.22 0.02 -0.12 -0.04 0.95 1.03 2ofvA1 GLU 249 H 0.23 0.41 0.32 -0.55 8.60 9.01 2ofvA1 GLU 249 HA 0.09 0.19 0.96 -0.75 4.29 4.77 2ofvA1 GLU 249 HB2 0.04 0.05 -0.09 -0.04 2.09 2.05 2ofvA1 GLU 249 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 2ofvA1 GLU 249 HG2 -0.08 0.03 -0.38 -0.04 2.34 1.88 2ofvA1 GLU 249 HG3 -0.05 0.03 0.01 -0.04 2.34 2.29 2ofvA1 ARG 250 H -0.47 0.18 0.14 -0.55 8.46 7.75 2ofvA1 ARG 250 HA -1.59 0.07 0.71 -0.75 4.34 2.78 2ofvA1 ARG 250 HB2 -2.31 -0.01 0.08 -0.04 1.90 -0.38 2ofvA1 ARG 250 HB3 -0.70 0.00 0.15 -0.04 1.80 1.21 2ofvA1 ARG 250 HG2 -0.51 -0.04 -0.23 -0.04 1.67 0.85 2ofvA1 ARG 250 HG3 -1.09 0.07 0.13 -0.04 1.67 0.74 2ofvA1 ARG 250 HD2 -0.24 0.03 -0.06 -0.04 3.22 2.91 2ofvA1 ARG 250 HD3 -0.45 -0.02 -0.02 -0.04 3.22 2.70 2ofvA1 LEU 251 H -0.41 0.88 0.60 -0.55 8.37 8.89 2ofvA1 LEU 251 HA -0.13 0.14 0.74 -0.75 4.35 4.34 2ofvA1 LEU 251 HB2 -0.11 -0.02 -0.08 -0.04 1.64 1.39 2ofvA1 LEU 251 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.55 2ofvA1 LEU 251 HG -0.07 0.02 -0.03 -0.04 1.64 1.52 2ofvA1 LEU 251 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.75 2ofvA1 LEU 251 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2ofvA1 GLY 252 H -0.28 0.32 0.30 -0.55 8.43 8.23 2ofvA1 GLY 252 HA2 -0.06 0.11 0.46 -0.51 4.01 4.01 2ofvA1 GLY 252 HA3 0.01 0.08 0.34 -0.51 4.01 3.92 2ofvA1 ALA 253 H -0.02 0.32 0.21 -0.55 8.40 8.36 2ofvA1 ALA 253 HA 0.01 0.16 0.98 -0.75 4.34 4.74 2ofvA1 ALA 253 HB3 -0.03 0.01 0.00 -0.04 1.41 1.36 2ofvA1 GLY 254 H 0.05 0.78 0.36 -0.55 8.43 9.07 2ofvA1 GLY 254 HA2 0.03 0.16 0.76 -0.51 4.01 4.45 2ofvA1 GLY 254 HA3 0.06 0.04 0.27 -0.51 4.01 3.87 2ofvA1 GLN 255 H 0.05 0.19 0.20 -0.55 8.47 8.36 2ofvA1 GLN 255 HA -0.09 0.08 0.48 -0.75 4.36 4.08 2ofvA1 GLN 255 HB2 -0.06 -0.01 0.17 -0.04 2.15 2.21 2ofvA1 GLN 255 HB3 -0.04 0.01 0.19 -0.04 2.02 2.13 2ofvA1 GLN 255 HG2 -0.84 0.01 -0.16 -0.04 2.40 1.36 2ofvA1 GLN 255 HG3 -0.26 -0.01 0.10 -0.04 2.39 2.18 2ofvA1 GLN 255 HE21 -0.08 0.00 0.00 -0.04 6.97 6.86 2ofvA1 GLN 255 HE22 -0.24 -0.00 0.00 -0.04 7.69 7.41 2ofvA1 PHE 256 H 0.23 0.43 -0.01 -0.55 8.34 8.44 2ofvA1 PHE 256 HA 0.02 0.28 1.00 -0.75 4.62 5.17 2ofvA1 PHE 256 HB2 0.02 -0.06 -0.00 -0.04 3.15 3.07 2ofvA1 PHE 256 HB3 0.02 -0.01 0.12 -0.04 3.06 3.15 2ofvA1 PHE 256 HD2 0.01 0.01 -0.07 -0.04 7.28 7.19 2ofvA1 PHE 256 HE2 0.00 0.04 -0.04 -0.04 7.38 7.34 2ofvA1 PHE 256 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 2ofvA1 GLY 257 H 0.09 0.35 -0.26 -0.55 8.43 8.07 2ofvA1 GLY 257 HA2 0.11 -0.03 0.35 -0.51 4.01 3.93 2ofvA1 GLY 257 HA3 0.13 0.33 0.90 -0.51 4.01 4.86 2ofvA1 GLU 258 H 0.16 0.60 0.40 -0.55 8.60 9.22 2ofvA1 GLU 258 HA 0.07 0.18 1.01 -0.75 4.29 4.80 2ofvA1 GLU 258 HB2 0.57 -0.07 0.04 -0.04 2.09 2.59 2ofvA1 GLU 258 HB3 0.15 0.05 0.17 -0.04 1.99 2.32 2ofvA1 GLU 258 HG2 0.11 0.07 0.01 -0.04 2.34 2.49 2ofvA1 GLU 258 HG3 0.19 -0.11 -0.38 -0.04 2.34 2.00 2ofvA1 VAL 259 H -0.10 0.69 0.39 -0.55 8.24 8.67 2ofvA1 VAL 259 HA 0.10 0.28 1.11 -0.75 4.13 4.87 2ofvA1 VAL 259 HB -0.03 -0.06 0.07 -0.04 2.12 2.06 2ofvA1 VAL 259 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 2ofvA1 VAL 259 HG23 0.08 0.00 -0.18 -0.04 0.95 0.81 2ofvA1 TRP 260 H 0.22 0.81 0.43 -0.55 7.97 8.88 2ofvA1 TRP 260 HA -0.06 0.16 1.29 -0.75 4.62 5.26 2ofvA1 TRP 260 HB2 -0.14 -0.03 -0.05 -0.04 3.23 2.96 2ofvA1 TRP 260 HB3 -0.09 0.04 -0.06 -0.04 3.23 3.09 2ofvA1 TRP 260 HD1 -0.10 0.01 -0.39 -0.04 7.22 6.70 2ofvA1 TRP 260 HE1 -0.03 -0.00 -0.10 -0.04 10.20 10.02 2ofvA1 TRP 260 HE3 -0.04 -0.04 -0.54 -0.04 7.59 6.93 2ofvA1 TRP 260 HZ2 -0.00 0.02 -0.06 -0.04 7.44 7.35 2ofvA1 TRP 260 HZ3 -0.01 0.13 -0.29 -0.04 7.13 6.93 2ofvA1 TRP 260 HH2 0.00 0.03 -0.07 -0.04 7.19 7.12 2ofvA1 MET 261 H 0.13 0.69 0.43 -0.55 8.47 9.17 2ofvA1 MET 261 HA -0.13 0.20 0.94 -0.75 4.52 4.77 2ofvA1 MET 261 HB2 -0.11 0.01 0.10 -0.04 2.15 2.11 2ofvA1 MET 261 HB3 -0.09 -0.06 0.25 -0.04 2.03 2.08 2ofvA1 MET 261 HG2 -1.18 0.04 0.06 -0.04 2.63 1.50 2ofvA1 MET 261 HG3 -0.67 -0.00 -0.01 -0.04 2.56 1.84 2ofvA1 MET 261 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.98 2ofvA1 GLY 262 H -0.25 0.83 0.38 -0.55 8.43 8.84 2ofvA1 GLY 262 HA2 -0.03 0.06 0.82 -0.51 4.01 4.35 2ofvA1 GLY 262 HA3 -0.05 0.00 0.35 -0.51 4.01 3.80 2ofvA1 TYR 263 H 0.11 0.46 0.28 -0.55 8.29 8.59 2ofvA1 TYR 263 HA 0.02 0.31 0.97 -0.75 4.56 5.10 2ofvA1 TYR 263 HB2 -0.02 -0.03 -0.02 -0.04 3.06 2.95 2ofvA1 TYR 263 HB3 -0.02 -0.03 -0.34 -0.04 2.98 2.54 2ofvA1 TYR 263 HD2 -0.01 -0.04 -0.41 -0.04 7.15 6.64 2ofvA1 TYR 263 HE2 -0.02 -0.02 -0.13 -0.04 6.85 6.64 2ofvA1 TYR 264 H 0.18 0.73 0.23 -0.55 8.29 8.87 2ofvA1 TYR 264 HA 0.02 0.33 0.94 -0.75 4.56 5.09 2ofvA1 TYR 264 HB2 0.01 -0.02 -0.07 -0.04 3.06 2.94 2ofvA1 TYR 264 HB3 -0.01 0.02 0.09 -0.04 2.98 3.05 2ofvA1 TYR 264 HD2 -0.03 -0.01 -0.11 -0.04 7.15 6.95 2ofvA1 TYR 264 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.71 2ofvA1 ASN 265 H -0.37 0.81 0.31 -0.55 8.53 8.74 2ofvA1 ASN 265 HA -0.32 0.05 0.37 -0.75 4.76 4.10 2ofvA1 ASN 265 HB2 -1.23 0.04 -0.39 -0.04 2.88 1.26 2ofvA1 ASN 265 HB3 -0.42 -0.02 0.28 -0.04 2.79 2.60 2ofvA1 ASN 265 HD21 -0.15 -0.00 0.01 -0.04 7.03 6.85 2ofvA1 ASN 265 HD22 -0.31 0.01 -0.01 -0.04 7.74 7.40 2ofvA1 GLY 266 H -0.08 0.17 -0.38 -0.55 8.43 7.60 2ofvA1 GLY 266 HA2 -0.05 0.01 0.25 -0.51 4.01 3.72 2ofvA1 GLY 266 HA3 -0.01 0.10 0.30 -0.51 4.01 3.89 2ofvA1 HIS 267 H -0.29 0.40 -0.32 -0.55 8.41 7.66 2ofvA1 HIS 267 HA 0.03 0.26 1.08 -0.75 4.63 5.24 2ofvA1 HIS 267 HB2 0.02 -0.04 0.15 -0.04 3.26 3.37 2ofvA1 HIS 267 HB3 -0.02 0.00 -0.14 -0.04 3.20 2.99 2ofvA1 HIS 267 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.83 2ofvA1 HIS 267 HE1 -0.02 -0.02 0.04 -0.04 7.75 7.70 2ofvA1 THR 268 H -0.02 0.38 0.00 -0.55 8.28 8.09 2ofvA1 THR 268 HA 0.12 0.18 1.02 -0.75 4.39 4.95 2ofvA1 THR 268 HB 0.17 -0.00 0.17 -0.04 4.32 4.61 2ofvA1 THR 268 HG23 0.10 0.02 -0.10 -0.04 1.22 1.20 2ofvA1 LYS 269 H 0.10 0.16 0.13 -0.55 8.42 8.26 2ofvA1 LYS 269 HA -0.57 0.22 0.70 -0.75 4.32 3.91 2ofvA1 LYS 269 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 2ofvA1 LYS 269 HB3 -0.03 -0.05 0.12 -0.04 1.79 1.79 2ofvA1 LYS 269 HG2 -0.56 -0.01 -0.04 -0.04 1.46 0.81 2ofvA1 LYS 269 HG3 -1.01 0.07 0.05 -0.04 1.46 0.52 2ofvA1 LYS 269 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 2ofvA1 LYS 269 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 2ofvA1 LYS 269 HE2 -0.91 -0.02 -0.07 -0.04 2.99 1.95 2ofvA1 LYS 269 HE3 -0.33 0.01 -0.05 -0.04 2.99 2.59 2ofvA1 VAL 270 H -0.31 0.68 0.36 -0.55 8.24 8.42 2ofvA1 VAL 270 HA 0.02 0.11 0.81 -0.75 4.13 4.32 2ofvA1 VAL 270 HB 0.01 0.14 0.07 -0.04 2.12 2.30 2ofvA1 VAL 270 HG13 0.17 0.01 -0.39 -0.04 0.97 0.72 2ofvA1 VAL 270 HG23 -0.01 -0.03 -0.42 -0.04 0.95 0.45 2ofvA1 ALA 271 H -0.06 0.61 0.12 -0.55 8.40 8.52 2ofvA1 ALA 271 HA 0.02 0.25 1.01 -0.75 4.34 4.87 2ofvA1 ALA 271 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.35 2ofvA1 VAL 272 H 0.01 0.73 0.35 -0.55 8.24 8.77 2ofvA1 VAL 272 HA -0.09 0.30 1.03 -0.75 4.13 4.62 2ofvA1 VAL 272 HB -0.17 -0.08 -0.08 -0.04 2.12 1.76 2ofvA1 VAL 272 HG13 -0.52 0.00 -0.29 -0.04 0.97 0.12 2ofvA1 VAL 272 HG23 -0.10 0.01 -0.45 -0.04 0.95 0.37 2ofvA1 LYS 273 H -0.07 0.56 0.28 -0.55 8.42 8.64 2ofvA1 LYS 273 HA 0.05 0.28 1.17 -0.75 4.32 5.07 2ofvA1 LYS 273 HB2 0.00 -0.03 0.03 -0.04 1.87 1.84 2ofvA1 LYS 273 HB3 -0.00 -0.03 0.22 -0.04 1.79 1.93 2ofvA1 LYS 273 HG2 0.06 0.02 -0.34 -0.04 1.46 1.16 2ofvA1 LYS 273 HG3 0.07 0.06 -0.05 -0.04 1.46 1.50 2ofvA1 LYS 273 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 2ofvA1 LYS 273 HD3 0.05 -0.03 -0.13 -0.04 1.68 1.53 2ofvA1 LYS 273 HE2 0.11 -0.05 -0.05 -0.04 2.99 2.96 2ofvA1 LYS 273 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 2ofvA1 SER 274 H 0.10 0.46 0.23 -0.55 8.46 8.71 2ofvA1 SER 274 HA 0.18 0.30 0.87 -0.75 4.49 5.09 2ofvA1 SER 274 HB2 -0.20 -0.03 -0.05 -0.04 3.95 3.64 2ofvA1 SER 274 HB3 0.14 -0.10 0.11 -0.04 3.93 4.04 2ofvA1 LEU 275 H 0.15 0.71 0.24 -0.55 8.37 8.92 2ofvA1 LEU 275 HA 0.12 0.25 1.07 -0.75 4.35 5.04 2ofvA1 LEU 275 HB2 0.07 -0.11 0.20 -0.04 1.64 1.76 2ofvA1 LEU 275 HB3 0.10 0.06 0.03 -0.04 1.64 1.79 2ofvA1 LEU 275 HG 0.08 -0.06 -0.38 -0.04 1.64 1.24 2ofvA1 LEU 275 HD13 0.03 0.01 -0.10 -0.04 0.93 0.82 2ofvA1 LEU 275 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2ofvA1 LYS 276 H 0.11 0.41 0.16 -0.55 8.42 8.55 2ofvA1 LYS 276 HA 0.06 -0.05 0.33 -0.75 4.32 3.91 2ofvA1 LYS 276 HB2 0.06 -0.00 -0.19 -0.04 1.87 1.69 2ofvA1 LYS 276 HB3 0.04 0.00 0.06 -0.04 1.79 1.85 2ofvA1 LYS 276 HG2 0.00 -0.02 -0.17 -0.04 1.46 1.24 2ofvA1 LYS 276 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 2ofvA1 LYS 276 HD2 -0.06 0.21 0.03 -0.04 1.69 1.83 2ofvA1 LYS 276 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.55 2ofvA1 LYS 276 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.86 2ofvA1 LYS 276 HE3 -0.01 0.11 0.01 -0.04 2.99 3.05 2ofvA1 GLN 277 H 0.04 0.09 0.24 -0.55 8.47 8.29 2ofvA1 GLN 277 HA 0.04 0.10 0.77 -0.75 4.36 4.51 2ofvA1 GLY 278 H 0.03 0.19 0.15 -0.55 8.43 8.26 2ofvA1 GLY 278 HA2 0.02 0.03 0.21 -0.51 4.01 3.76 2ofvA1 GLY 278 HA3 0.01 0.15 0.44 -0.51 4.01 4.10 2ofvA1 LEU 286 HA -0.03 0.03 0.22 -0.75 4.35 3.82 2ofvA1 ALA 287 H 0.02 0.27 0.14 -0.55 8.40 8.28 2ofvA1 ALA 287 HA 0.07 0.09 0.53 -0.75 4.34 4.28 2ofvA1 ALA 287 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2ofvA1 GLU 288 H 0.01 0.24 -0.31 -0.55 8.60 8.00 2ofvA1 GLU 288 HA -0.02 0.09 0.35 -0.75 4.29 3.96 2ofvA1 GLU 288 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 2ofvA1 GLU 288 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 2ofvA1 GLU 288 HG2 -0.02 -0.01 -0.29 -0.04 2.34 1.98 2ofvA1 GLU 288 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.24 2ofvA1 ALA 289 H 0.01 0.21 -0.28 -0.55 8.40 7.80 2ofvA1 ALA 289 HA 0.03 0.06 0.37 -0.75 4.34 4.05 2ofvA1 ALA 289 HB3 -0.20 0.05 0.04 -0.04 1.41 1.26 2ofvA1 ASN 290 H 0.26 0.28 -0.21 -0.55 8.53 8.32 2ofvA1 ASN 290 HA 0.20 0.05 0.36 -0.75 4.76 4.62 2ofvA1 ASN 290 HB2 0.10 0.06 0.11 -0.04 2.88 3.11 2ofvA1 ASN 290 HB3 0.03 0.01 -0.01 -0.04 2.79 2.79 2ofvA1 ASN 290 HD21 0.19 -0.01 -0.00 -0.04 7.03 7.16 2ofvA1 ASN 290 HD22 0.15 -0.01 0.05 -0.04 7.74 7.89 2ofvA1 LEU 291 H 0.04 0.43 -0.36 -0.55 8.37 7.93 2ofvA1 LEU 291 HA -0.06 0.03 0.33 -0.75 4.35 3.89 2ofvA1 LEU 291 HB2 -0.06 0.17 0.15 -0.04 1.64 1.87 2ofvA1 LEU 291 HB3 -0.10 0.08 0.09 -0.04 1.64 1.66 2ofvA1 LEU 291 HG -0.20 -0.01 -0.02 -0.04 1.64 1.37 2ofvA1 LEU 291 HD13 -0.57 -0.02 -0.10 -0.04 0.93 0.20 2ofvA1 LEU 291 HD23 -0.41 -0.01 -0.07 -0.04 0.89 0.36 2ofvA1 MET 292 H 0.01 0.65 -0.09 -0.55 8.47 8.49 2ofvA1 MET 292 HA -0.01 -0.00 0.30 -0.75 4.52 4.05 2ofvA1 MET 292 HB2 0.06 0.09 0.14 -0.04 2.15 2.40 2ofvA1 MET 292 HB3 0.03 -0.04 -0.02 -0.04 2.03 1.96 2ofvA1 MET 292 HG2 -0.01 -0.05 -0.03 -0.04 2.63 2.49 2ofvA1 MET 292 HG3 -0.02 0.29 0.06 -0.04 2.56 2.85 2ofvA1 MET 292 HE3 -0.01 -0.00 -0.16 -0.04 2.10 1.88 2ofvA1 LYS 293 H 0.12 0.55 -0.22 -0.55 8.42 8.31 2ofvA1 LYS 293 HA 0.09 -0.01 0.44 -0.75 4.32 4.09 2ofvA1 LYS 293 HB2 0.19 -0.02 0.08 -0.04 1.87 2.08 2ofvA1 LYS 293 HB3 0.07 0.12 0.15 -0.04 1.79 2.09 2ofvA1 LYS 293 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 2ofvA1 LYS 293 HG3 0.01 0.02 -0.17 -0.04 1.46 1.28 2ofvA1 LYS 293 HD2 0.07 -0.00 0.16 -0.04 1.69 1.88 2ofvA1 LYS 293 HD3 0.10 0.00 0.01 -0.04 1.68 1.75 2ofvA1 LYS 293 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2ofvA1 LYS 293 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2ofvA1 GLN 294 H 0.02 0.54 -0.13 -0.55 8.47 8.36 2ofvA1 GLN 294 HA 0.04 0.04 0.51 -0.75 4.36 4.20 2ofvA1 GLN 294 HB2 -0.03 0.06 0.10 -0.04 2.15 2.24 2ofvA1 GLN 294 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.02 2ofvA1 GLN 294 HG2 -0.01 -0.06 0.00 -0.04 2.40 2.30 2ofvA1 GLN 294 HG3 -0.00 0.27 0.09 -0.04 2.39 2.70 2ofvA1 GLN 294 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 2ofvA1 GLN 294 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.57 2ofvA1 LEU 295 H 0.03 0.38 -0.39 -0.55 8.37 7.85 2ofvA1 LEU 295 HA 0.19 0.13 0.74 -0.75 4.35 4.65 2ofvA1 LEU 295 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 2ofvA1 LEU 295 HB3 0.11 -0.13 0.04 -0.04 1.64 1.62 2ofvA1 LEU 295 HG -0.17 0.14 -0.13 -0.04 1.64 1.44 2ofvA1 LEU 295 HD13 -0.38 -0.05 -0.14 -0.04 0.93 0.31 2ofvA1 LEU 295 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.57 2ofvA1 GLN 296 H 0.12 0.31 -0.43 -0.55 8.47 7.92 2ofvA1 GLN 296 HA 0.09 -0.02 0.35 -0.75 4.36 4.02 2ofvA1 GLN 296 HB2 0.07 0.06 0.21 -0.04 2.15 2.46 2ofvA1 GLN 296 HB3 0.08 0.01 0.13 -0.04 2.02 2.21 2ofvA1 GLN 296 HG2 0.01 -0.08 -0.27 -0.04 2.40 2.02 2ofvA1 GLN 296 HG3 0.03 -0.03 -0.04 -0.04 2.39 2.31 2ofvA1 GLN 296 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 2ofvA1 GLN 296 HE22 -0.00 -0.05 -0.06 -0.04 7.69 7.54 2ofvA1 HIS 297 H 0.07 0.29 0.24 -0.55 8.41 8.47 2ofvA1 HIS 297 HA -0.22 0.07 0.63 -0.75 4.63 4.36 2ofvA1 HIS 297 HB2 -0.53 0.32 -0.30 -0.04 3.26 2.71 2ofvA1 HIS 297 HB3 -0.13 -0.07 -0.01 -0.04 3.20 2.95 2ofvA1 HIS 297 HD2 -1.83 0.11 0.05 -0.04 6.97 5.25 2ofvA1 HIS 297 HE1 -0.13 0.04 -0.03 -0.04 7.75 7.59 2ofvA1 GLN 298 H -0.82 0.17 0.16 -0.55 8.47 7.44 2ofvA1 GLN 298 HA -0.08 0.09 0.46 -0.75 4.36 4.08 2ofvA1 GLN 298 HB2 -0.23 0.02 0.14 -0.04 2.15 2.03 2ofvA1 GLN 298 HB3 -0.25 -0.02 0.11 -0.04 2.02 1.82 2ofvA1 GLN 298 HG2 -0.02 0.03 -0.13 -0.04 2.40 2.23 2ofvA1 GLN 298 HG3 -0.06 -0.01 0.07 -0.04 2.39 2.35 2ofvA1 GLN 298 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 2ofvA1 GLN 298 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.59 2ofvA1 ARG 299 H 0.84 0.02 -0.27 -0.55 8.46 8.49 2ofvA1 ARG 299 HA 0.07 0.35 0.90 -0.75 4.34 4.90 2ofvA1 ARG 299 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 2ofvA1 ARG 299 HB3 0.02 0.01 0.19 -0.04 1.80 1.98 2ofvA1 ARG 299 HG2 0.27 -0.09 -0.05 -0.04 1.67 1.75 2ofvA1 ARG 299 HG3 0.06 0.04 0.03 -0.04 1.67 1.77 2ofvA1 ARG 299 HD2 0.04 0.05 0.03 -0.04 3.22 3.30 2ofvA1 ARG 299 HD3 0.05 0.09 -0.32 -0.04 3.22 3.00 2ofvA1 LEU 300 H 0.10 0.51 -0.30 -0.55 8.37 8.13 2ofvA1 LEU 300 HA 0.05 0.07 0.98 -0.75 4.35 4.70 2ofvA1 LEU 300 HB2 0.11 0.00 0.03 -0.04 1.64 1.74 2ofvA1 LEU 300 HB3 0.07 0.13 -0.10 -0.04 1.64 1.70 2ofvA1 LEU 300 HG 0.08 -0.03 -0.02 -0.04 1.64 1.62 2ofvA1 LEU 300 HD13 0.02 0.01 -0.36 -0.04 0.93 0.55 2ofvA1 LEU 300 HD23 0.12 0.06 -0.08 -0.04 0.89 0.96 2ofvA1 VAL 301 H 0.04 0.58 0.14 -0.55 8.24 8.44 2ofvA1 VAL 301 HA -0.03 -0.04 0.23 -0.75 4.13 3.54 2ofvA1 VAL 301 HB -0.01 0.01 -0.02 -0.04 2.12 2.05 2ofvA1 VAL 301 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 2ofvA1 VAL 301 HG23 -0.10 -0.01 -0.14 -0.04 0.95 0.66 2ofvA1 ARG 302 H -0.06 0.03 0.15 -0.55 8.46 8.03 2ofvA1 ARG 302 HA 0.02 0.16 0.72 -0.75 4.34 4.49 2ofvA1 ARG 302 HB2 0.03 0.06 0.10 -0.04 1.90 2.05 2ofvA1 ARG 302 HB3 -0.01 -0.14 0.14 -0.04 1.80 1.75 2ofvA1 ARG 302 HG2 0.18 -0.06 -0.04 -0.04 1.67 1.71 2ofvA1 ARG 302 HG3 0.21 0.19 -0.27 -0.04 1.67 1.75 2ofvA1 ARG 302 HD2 0.07 -0.01 0.08 -0.04 3.22 3.32 2ofvA1 ARG 302 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 2ofvA1 LEU 303 H 0.05 0.20 0.13 -0.55 8.37 8.21 2ofvA1 LEU 303 HA -0.02 0.07 0.54 -0.75 4.35 4.19 2ofvA1 LEU 303 HB2 0.06 -0.02 0.01 -0.04 1.64 1.64 2ofvA1 LEU 303 HB3 0.11 0.01 0.04 -0.04 1.64 1.76 2ofvA1 LEU 303 HG 0.14 0.05 -0.48 -0.04 1.64 1.30 2ofvA1 LEU 303 HD13 -0.03 0.04 0.05 -0.04 0.93 0.95 2ofvA1 LEU 303 HD23 0.29 0.01 -0.09 -0.04 0.89 1.06 2ofvA1 TYR 304 H 0.07 0.68 0.43 -0.55 8.29 8.92 2ofvA1 TYR 304 HA -0.01 0.17 0.87 -0.75 4.56 4.84 2ofvA1 TYR 304 HB2 -0.06 -0.02 -0.25 -0.04 3.06 2.68 2ofvA1 TYR 304 HB3 -0.09 -0.01 -0.15 -0.04 2.98 2.68 2ofvA1 TYR 304 HD2 -0.03 0.10 -0.35 -0.04 7.15 6.83 2ofvA1 TYR 304 HE2 -0.00 0.03 -0.07 -0.04 6.85 6.76 2ofvA1 ALA 305 H 0.04 0.32 0.28 -0.55 8.40 8.50 2ofvA1 ALA 305 HA -0.00 0.19 0.64 -0.75 4.34 4.41 2ofvA1 ALA 305 HB3 -0.08 0.02 -0.10 -0.04 1.41 1.21 2ofvA1 VAL 306 H -0.26 0.61 0.39 -0.55 8.24 8.43 2ofvA1 VAL 306 HA -0.21 0.14 0.76 -0.75 4.13 4.07 2ofvA1 VAL 306 HB -0.49 0.06 0.08 -0.04 2.12 1.74 2ofvA1 VAL 306 HG13 -0.76 -0.03 -0.14 -0.04 0.97 0.00 2ofvA1 VAL 306 HG23 -1.37 -0.01 -0.20 -0.04 0.95 -0.67 2ofvA1 VAL 307 H -0.12 0.53 0.32 -0.55 8.24 8.41 2ofvA1 VAL 307 HA -0.11 0.16 0.93 -0.75 4.13 4.36 2ofvA1 VAL 307 HB -0.14 -0.07 0.26 -0.04 2.12 2.13 2ofvA1 VAL 307 HG13 -0.26 0.03 -0.02 -0.04 0.97 0.67 2ofvA1 VAL 307 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.80 2ofvA1 THR 308 H -0.09 0.13 0.11 -0.55 8.28 7.88 2ofvA1 THR 308 HA -0.08 0.10 0.43 -0.75 4.39 4.08 2ofvA1 GLN 309 H -0.09 0.00 -0.10 -0.55 8.47 7.73 2ofvA1 GLN 309 HA -0.05 0.10 0.68 -0.75 4.36 4.33 2ofvA1 GLU 310 H -0.05 0.08 0.13 -0.55 8.60 8.22 2ofvA1 GLU 310 HA -0.06 -0.05 0.32 -0.75 4.29 3.74 2ofvA1 GLU 310 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.15 2ofvA1 GLU 310 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 2ofvA1 GLU 310 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.37 2ofvA1 GLU 310 HG3 -0.02 0.04 0.07 -0.04 2.34 2.39 2ofvA1 PRO 311 HA -0.01 0.01 0.48 -0.51 4.44 4.42 2ofvA1 PRO 311 HB2 0.08 0.01 -0.01 -0.04 2.28 2.32 2ofvA1 PRO 311 HB3 0.06 0.03 0.02 -0.04 2.02 2.08 2ofvA1 PRO 311 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2ofvA1 PRO 311 HG3 -0.01 0.00 0.08 -0.04 2.03 2.07 2ofvA1 PRO 311 HD2 -0.19 0.05 0.10 -0.04 3.68 3.60 2ofvA1 PRO 311 HD3 -0.08 0.14 0.52 -0.04 3.65 4.19 2ofvA1 ILE 312 H 0.00 0.11 0.21 -0.55 8.25 8.02 2ofvA1 ILE 312 HA -0.08 0.32 0.45 -0.75 4.18 4.12 2ofvA1 ILE 312 HB 0.02 -0.06 0.19 -0.04 1.89 1.99 2ofvA1 ILE 312 HG12 -0.01 -0.11 0.08 -0.04 1.49 1.41 2ofvA1 ILE 312 HG13 -0.01 -0.02 0.06 -0.04 1.21 1.19 2ofvA1 ILE 312 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.80 2ofvA1 ILE 312 HD13 -0.05 0.02 -0.23 -0.04 0.88 0.58 2ofvA1 TYR 313 H -0.01 0.31 0.40 -0.55 8.29 8.44 2ofvA1 TYR 313 HA -0.05 0.35 1.07 -0.75 4.56 5.18 2ofvA1 TYR 313 HB2 -0.09 -0.10 0.14 -0.04 3.06 2.98 2ofvA1 TYR 313 HB3 -0.07 -0.04 -0.14 -0.04 2.98 2.69 2ofvA1 TYR 313 HD2 -0.05 0.08 -0.24 -0.04 7.15 6.89 2ofvA1 TYR 313 HE2 -0.09 -0.02 -0.10 -0.04 6.85 6.60 2ofvA1 ILE 314 H 0.00 0.47 0.27 -0.55 8.25 8.45 2ofvA1 ILE 314 HA -0.12 0.21 1.09 -0.75 4.18 4.61 2ofvA1 ILE 314 HB -0.03 -0.03 0.18 -0.04 1.89 1.97 2ofvA1 ILE 314 HG12 -0.14 0.04 0.03 -0.04 1.49 1.38 2ofvA1 ILE 314 HG13 -0.05 0.00 -0.26 -0.04 1.21 0.86 2ofvA1 ILE 314 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.69 2ofvA1 ILE 314 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 2ofvA1 ILE 315 H -0.08 0.75 0.24 -0.55 8.25 8.60 2ofvA1 ILE 315 HA -0.07 0.30 1.06 -0.75 4.18 4.73 2ofvA1 ILE 315 HB -0.01 -0.11 -0.01 -0.04 1.89 1.71 2ofvA1 ILE 315 HG12 -0.01 0.02 -0.23 -0.04 1.49 1.23 2ofvA1 ILE 315 HG13 -0.01 -0.15 -0.46 -0.04 1.21 0.55 2ofvA1 ILE 315 HG23 0.03 0.03 -0.13 -0.04 0.93 0.81 2ofvA1 ILE 315 HD13 -0.00 -0.00 -0.35 -0.04 0.88 0.49 2ofvA1 THR 316 H -0.13 0.63 0.38 -0.55 8.28 8.60 2ofvA1 THR 316 HA -0.38 0.07 0.93 -0.75 4.39 4.26 2ofvA1 THR 316 HB -0.25 0.13 0.12 -0.04 4.32 4.27 2ofvA1 THR 316 HG23 -0.10 -0.02 -0.35 -0.04 1.22 0.71 2ofvA1 GLU 317 H -0.71 0.35 0.21 -0.55 8.60 7.90 2ofvA1 GLU 317 HA -0.56 0.10 0.51 -0.75 4.29 3.59 2ofvA1 GLU 317 HB2 -0.11 0.02 0.05 -0.04 2.09 2.00 2ofvA1 GLU 317 HB3 -0.34 0.05 0.12 -0.04 1.99 1.78 2ofvA1 GLU 317 HG2 -0.27 0.09 0.18 -0.04 2.34 2.29 2ofvA1 GLU 317 HG3 -0.19 -0.03 -0.17 -0.04 2.34 1.91 2ofvA1 TYR 318 H 0.03 0.25 0.18 -0.55 8.29 8.20 2ofvA1 TYR 318 HA -0.15 0.16 0.83 -0.75 4.56 4.65 2ofvA1 TYR 318 HB2 -0.13 -0.07 -0.37 -0.04 3.06 2.46 2ofvA1 TYR 318 HB3 -0.09 0.04 -0.10 -0.04 2.98 2.80 2ofvA1 TYR 318 HD2 -0.09 -0.02 -0.21 -0.04 7.15 6.78 2ofvA1 TYR 318 HE2 -0.06 -0.02 -0.13 -0.04 6.85 6.59 2ofvA1 MET 319 H -0.80 0.20 0.03 -0.55 8.47 7.36 2ofvA1 MET 319 HA -0.28 0.14 0.90 -0.75 4.52 4.53 2ofvA1 MET 319 HB2 -0.34 -0.04 0.09 -0.04 2.15 1.82 2ofvA1 MET 319 HB3 -0.23 0.26 -0.01 -0.04 2.03 2.01 2ofvA1 MET 319 HG2 -0.26 -0.00 -0.20 -0.04 2.63 2.13 2ofvA1 MET 319 HG3 -0.17 0.01 -0.22 -0.04 2.56 2.14 2ofvA1 MET 319 HE3 -0.12 0.05 0.04 -0.04 2.10 2.04 2ofvA1 GLU 320 H -0.14 0.19 0.13 -0.55 8.60 8.23 2ofvA1 GLU 320 HA 0.05 0.08 0.33 -0.75 4.29 4.00 2ofvA1 GLU 320 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2ofvA1 GLU 320 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 2ofvA1 GLU 320 HG2 0.10 -0.00 0.06 -0.04 2.34 2.46 2ofvA1 GLU 320 HG3 0.07 0.02 0.04 -0.04 2.34 2.43 2ofvA1 ASN 321 H -0.15 0.09 -0.19 -0.55 8.53 7.74 2ofvA1 ASN 321 HA -0.03 0.09 0.43 -0.75 4.76 4.49 2ofvA1 ASN 321 HB2 -0.27 0.23 -0.04 -0.04 2.88 2.77 2ofvA1 ASN 321 HB3 -0.44 -0.02 0.01 -0.04 2.79 2.30 2ofvA1 ASN 321 HD21 -0.14 -0.01 -0.02 -0.04 7.03 6.81 2ofvA1 ASN 321 HD22 -0.24 0.35 -0.10 -0.04 7.74 7.70 2ofvA1 GLY 322 H -0.20 0.24 -0.59 -0.55 8.43 7.33 2ofvA1 GLY 322 HA2 -0.16 0.02 0.26 -0.51 4.01 3.63 2ofvA1 GLY 322 HA3 -0.03 0.03 0.37 -0.51 4.01 3.86 2ofvA1 SER 323 H 0.05 0.08 0.18 -0.55 8.46 8.22 2ofvA1 SER 323 HA 0.08 0.29 0.69 -0.75 4.49 4.80 2ofvA1 SER 323 HB2 0.10 0.11 0.20 -0.04 3.95 4.33 2ofvA1 SER 323 HB3 0.22 0.04 0.13 -0.04 3.93 4.28 2ofvA1 LEU 324 H 0.07 0.79 0.31 -0.55 8.37 8.99 2ofvA1 LEU 324 HA 0.16 0.07 0.29 -0.75 4.35 4.12 2ofvA1 LEU 324 HB2 0.06 0.02 -0.02 -0.04 1.64 1.66 2ofvA1 LEU 324 HB3 0.05 0.05 0.18 -0.04 1.64 1.89 2ofvA1 LEU 324 HG 0.07 -0.00 -0.25 -0.04 1.64 1.42 2ofvA1 LEU 324 HD13 0.14 0.01 -0.08 -0.04 0.93 0.96 2ofvA1 LEU 324 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 2ofvA1 VAL 325 H 0.06 0.18 -0.28 -0.55 8.24 7.65 2ofvA1 VAL 325 HA 0.07 0.11 0.24 -0.75 4.13 3.79 2ofvA1 VAL 325 HB 0.05 -0.01 -0.06 -0.04 2.12 2.06 2ofvA1 VAL 325 HG13 0.08 0.03 -0.10 -0.04 0.97 0.94 2ofvA1 VAL 325 HG23 0.03 0.01 -0.32 -0.04 0.95 0.63 2ofvA1 ASP 326 H 0.08 0.03 -0.30 -0.55 8.40 7.66 2ofvA1 ASP 326 HA 0.06 0.10 0.45 -0.75 4.63 4.48 2ofvA1 ASP 326 HB2 0.09 0.02 0.12 -0.04 2.71 2.90 2ofvA1 ASP 326 HB3 0.07 0.04 0.02 -0.04 2.70 2.79 2ofvA1 PHE 327 H 0.21 0.53 -0.17 -0.55 8.34 8.36 2ofvA1 PHE 327 HA 0.02 0.01 0.43 -0.75 4.62 4.33 2ofvA1 PHE 327 HB2 0.01 0.22 0.02 -0.04 3.15 3.35 2ofvA1 PHE 327 HB3 0.01 0.02 0.02 -0.04 3.06 3.07 2ofvA1 PHE 327 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 2ofvA1 PHE 327 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.26 2ofvA1 PHE 327 HZ 0.02 0.00 -0.13 -0.04 7.32 7.17 2ofvA1 LEU 328 H 0.06 0.54 -0.25 -0.55 8.37 8.17 2ofvA1 LEU 328 HA -0.22 -0.02 0.37 -0.75 4.35 3.73 2ofvA1 LEU 328 HB2 0.03 0.12 -0.14 -0.04 1.64 1.60 2ofvA1 LEU 328 HB3 0.01 -0.03 -0.21 -0.04 1.64 1.38 2ofvA1 LEU 328 HG 0.08 0.26 -0.02 -0.04 1.64 1.92 2ofvA1 LEU 328 HD13 0.01 -0.06 -0.14 -0.04 0.93 0.71 2ofvA1 LEU 328 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 2ofvA1 LYS 329 H -0.02 0.22 -0.55 -0.55 8.42 7.52 2ofvA1 LYS 329 HA -0.02 0.20 0.64 -0.75 4.32 4.39 2ofvA1 LYS 329 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 2ofvA1 LYS 329 HB3 0.01 -0.11 0.14 -0.04 1.79 1.79 2ofvA1 LYS 329 HG2 0.03 0.19 -0.01 -0.04 1.46 1.62 2ofvA1 LYS 329 HG3 0.03 0.22 0.07 -0.04 1.46 1.75 2ofvA1 LYS 329 HD2 0.03 -0.10 0.01 -0.04 1.69 1.60 2ofvA1 LYS 329 HD3 0.02 -0.06 0.02 -0.04 1.68 1.63 2ofvA1 LYS 329 HE2 0.04 -0.13 0.00 -0.04 2.99 2.86 2ofvA1 LYS 329 HE3 0.04 0.15 -0.01 -0.04 2.99 3.13 2ofvA1 THR 330 H -0.15 0.34 -0.39 -0.55 8.28 7.53 2ofvA1 THR 330 HA -0.03 0.15 0.63 -0.75 4.39 4.39 2ofvA1 THR 330 HB 0.01 0.09 0.13 -0.04 4.32 4.52 2ofvA1 THR 330 HG23 -0.31 0.11 0.03 -0.04 1.22 1.01 2ofvA1 PRO 331 HA -0.05 0.12 0.39 -0.51 4.44 4.40 2ofvA1 PRO 331 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.29 2ofvA1 PRO 331 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 2ofvA1 PRO 331 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 2ofvA1 PRO 331 HG3 -0.01 0.09 0.10 -0.04 2.03 2.16 2ofvA1 PRO 331 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 2ofvA1 PRO 331 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 2ofvA1 SER 332 H -0.03 0.09 -0.19 -0.55 8.46 7.78 2ofvA1 SER 332 HA -0.01 0.05 0.35 -0.75 4.49 4.13 2ofvA1 SER 332 HB2 0.07 -0.04 0.08 -0.04 3.95 4.02 2ofvA1 SER 332 HB3 0.03 0.06 -0.03 -0.04 3.93 3.95 2ofvA1 GLY 333 H -0.36 0.07 -0.31 -0.55 8.43 7.28 2ofvA1 GLY 333 HA2 -0.37 -0.05 0.44 -0.51 4.01 3.52 2ofvA1 GLY 333 HA3 -0.59 0.24 0.34 -0.51 4.01 3.49 2ofvA1 ILE 334 H -0.11 0.64 -0.08 -0.55 8.25 8.15 2ofvA1 ILE 334 HA -0.04 0.14 0.44 -0.75 4.18 3.97 2ofvA1 ILE 334 HB -0.08 0.06 0.04 -0.04 1.89 1.87 2ofvA1 ILE 334 HG12 -0.26 0.02 0.11 -0.04 1.49 1.32 2ofvA1 ILE 334 HG13 -0.11 -0.07 0.00 -0.04 1.21 0.99 2ofvA1 ILE 334 HG23 -0.07 0.02 0.03 -0.04 0.93 0.87 2ofvA1 ILE 334 HD13 -0.11 -0.02 -0.28 -0.04 0.88 0.43 2ofvA1 LYS 335 H -0.04 0.25 -0.58 -0.55 8.42 7.50 2ofvA1 LYS 335 HA -0.05 0.12 0.63 -0.75 4.32 4.27 2ofvA1 LYS 335 HB2 -0.02 0.19 0.08 -0.04 1.87 2.07 2ofvA1 LYS 335 HB3 -0.00 -0.10 -0.01 -0.04 1.79 1.64 2ofvA1 LYS 335 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 2ofvA1 LYS 335 HG3 -0.04 0.01 -0.06 -0.04 1.46 1.33 2ofvA1 LYS 335 HD2 -0.02 0.07 -0.02 -0.04 1.69 1.67 2ofvA1 LYS 335 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 2ofvA1 LYS 335 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2ofvA1 LYS 335 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2ofvA1 LEU 336 H 0.09 0.44 -0.20 -0.55 8.37 8.15 2ofvA1 LEU 336 HA 0.05 -0.10 0.48 -0.75 4.35 4.03 2ofvA1 LEU 336 HB2 0.04 0.16 0.11 -0.04 1.64 1.90 2ofvA1 LEU 336 HB3 0.03 -0.13 0.02 -0.04 1.64 1.52 2ofvA1 LEU 336 HG 0.00 0.20 0.17 -0.04 1.64 1.97 2ofvA1 LEU 336 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 2ofvA1 LEU 336 HD23 0.09 -0.05 0.00 -0.04 0.89 0.89 2ofvA1 THR 337 H 0.04 0.00 0.25 -0.55 8.28 8.02 2ofvA1 THR 337 HA 0.05 0.25 0.61 -0.75 4.39 4.54 2ofvA1 THR 337 HB -0.02 -0.04 0.20 -0.04 4.32 4.41 2ofvA1 THR 337 HG23 -0.00 0.05 0.12 -0.04 1.22 1.35 2ofvA1 ILE 338 H 0.03 0.22 0.21 -0.55 8.25 8.15 2ofvA1 ILE 338 HA 0.02 0.16 0.41 -0.75 4.18 4.02 2ofvA1 ILE 338 HB 0.06 0.15 0.19 -0.04 1.89 2.25 2ofvA1 ILE 338 HG12 0.11 0.04 0.08 -0.04 1.49 1.68 2ofvA1 ILE 338 HG13 0.24 -0.06 -0.06 -0.04 1.21 1.29 2ofvA1 ILE 338 HG23 0.05 -0.01 0.04 -0.04 0.93 0.97 2ofvA1 ILE 338 HD13 -0.03 0.01 0.09 -0.04 0.88 0.91 2ofvA1 ASN 339 H -0.05 0.05 -0.25 -0.55 8.53 7.74 2ofvA1 ASN 339 HA 0.33 0.11 0.43 -0.75 4.76 4.87 2ofvA1 ASN 339 HB2 -0.07 -0.06 0.09 -0.04 2.88 2.80 2ofvA1 ASN 339 HB3 -0.05 0.07 0.01 -0.04 2.79 2.77 2ofvA1 ASN 339 HD21 -0.81 0.03 0.02 -0.04 7.03 6.22 2ofvA1 ASN 339 HD22 -0.45 0.04 0.02 -0.04 7.74 7.31 2ofvA1 LYS 340 H 0.03 0.10 -0.12 -0.55 8.42 7.88 2ofvA1 LYS 340 HA 0.05 0.06 0.48 -0.75 4.32 4.17 2ofvA1 LYS 340 HB2 0.04 -0.02 0.13 -0.04 1.87 1.97 2ofvA1 LYS 340 HB3 0.04 0.06 0.16 -0.04 1.79 2.01 2ofvA1 LYS 340 HG2 0.07 0.03 -0.00 -0.04 1.46 1.52 2ofvA1 LYS 340 HG3 0.06 0.04 -0.31 -0.04 1.46 1.21 2ofvA1 LYS 340 HD2 0.05 -0.10 0.14 -0.04 1.69 1.74 2ofvA1 LYS 340 HD3 0.05 -0.00 0.04 -0.04 1.68 1.73 2ofvA1 LYS 340 HE2 0.09 0.02 0.00 -0.04 2.99 3.06 2ofvA1 LYS 340 HE3 0.07 -0.02 0.00 -0.04 2.99 3.01 2ofvA1 LEU 341 H 0.02 0.58 -0.17 -0.55 8.37 8.25 2ofvA1 LEU 341 HA -0.01 0.04 0.37 -0.75 4.35 4.00 2ofvA1 LEU 341 HB2 -0.04 0.02 0.08 -0.04 1.64 1.66 2ofvA1 LEU 341 HB3 -0.09 -0.05 -0.11 -0.04 1.64 1.35 2ofvA1 LEU 341 HG -0.08 0.08 -0.20 -0.04 1.64 1.39 2ofvA1 LEU 341 HD13 -0.36 0.03 -0.10 -0.04 0.93 0.45 2ofvA1 LEU 341 HD23 -0.20 0.01 -0.01 -0.04 0.89 0.65 2ofvA1 LEU 342 H 0.05 0.57 -0.24 -0.55 8.37 8.20 2ofvA1 LEU 342 HA -0.06 -0.00 0.54 -0.75 4.35 4.07 2ofvA1 LEU 342 HB2 0.10 0.12 0.15 -0.04 1.64 1.97 2ofvA1 LEU 342 HB3 -0.15 0.00 0.09 -0.04 1.64 1.55 2ofvA1 LEU 342 HG -0.05 0.24 0.09 -0.04 1.64 1.88 2ofvA1 LEU 342 HD13 -0.95 -0.02 0.01 -0.04 0.93 -0.07 2ofvA1 LEU 342 HD23 -0.20 -0.03 -0.09 -0.04 0.89 0.52 2ofvA1 ASP 343 H 0.07 0.37 -0.29 -0.55 8.40 8.00 2ofvA1 ASP 343 HA 0.06 0.06 0.48 -0.75 4.63 4.47 2ofvA1 ASP 343 HB2 0.08 0.05 0.16 -0.04 2.71 2.96 2ofvA1 ASP 343 HB3 0.06 0.17 0.21 -0.04 2.70 3.09 2ofvA1 MET 344 H 0.04 0.53 -0.13 -0.55 8.47 8.36 2ofvA1 MET 344 HA 0.04 -0.03 0.42 -0.75 4.52 4.20 2ofvA1 MET 344 HB2 0.03 0.17 0.10 -0.04 2.15 2.41 2ofvA1 MET 344 HB3 0.05 -0.09 0.01 -0.04 2.03 1.95 2ofvA1 MET 344 HG2 0.05 0.00 0.05 -0.04 2.63 2.70 2ofvA1 MET 344 HG3 0.05 0.30 0.10 -0.04 2.56 2.96 2ofvA1 MET 344 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.07 2ofvA1 ALA 345 H 0.03 0.47 -0.22 -0.55 8.40 8.13 2ofvA1 ALA 345 HA 0.10 -0.02 0.39 -0.75 4.34 4.06 2ofvA1 ALA 345 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 2ofvA1 ALA 346 H 0.06 0.60 -0.32 -0.55 8.40 8.20 2ofvA1 ALA 346 HA 0.08 -0.03 0.39 -0.75 4.34 4.03 2ofvA1 ALA 346 HB3 0.04 0.08 0.08 -0.04 1.41 1.57 2ofvA1 GLN 347 H 0.06 0.53 -0.19 -0.55 8.47 8.32 2ofvA1 GLN 347 HA 0.04 0.01 0.43 -0.75 4.36 4.08 2ofvA1 GLN 347 HB2 0.05 0.14 0.21 -0.04 2.15 2.51 2ofvA1 GLN 347 HB3 0.03 -0.00 0.09 -0.04 2.02 2.11 2ofvA1 GLN 347 HG2 0.03 -0.04 0.05 -0.04 2.40 2.40 2ofvA1 GLN 347 HG3 0.04 0.36 0.09 -0.04 2.39 2.84 2ofvA1 GLN 347 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2ofvA1 GLN 347 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2ofvA1 ILE 348 H 0.10 0.54 -0.18 -0.55 8.25 8.15 2ofvA1 ILE 348 HA 0.04 0.01 0.37 -0.75 4.18 3.84 2ofvA1 ILE 348 HB 0.31 0.18 0.15 -0.04 1.89 2.49 2ofvA1 ILE 348 HG12 0.07 -0.08 -0.07 -0.04 1.49 1.37 2ofvA1 ILE 348 HG13 0.08 0.27 0.07 -0.04 1.21 1.59 2ofvA1 ILE 348 HG23 0.22 -0.03 -0.13 -0.04 0.93 0.95 2ofvA1 ILE 348 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.78 2ofvA1 ALA 349 H 0.11 0.70 -0.13 -0.55 8.40 8.54 2ofvA1 ALA 349 HA -0.37 -0.06 0.33 -0.75 4.34 3.49 2ofvA1 ALA 349 HB3 -0.03 0.04 0.01 -0.04 1.41 1.40 2ofvA1 GLU 350 H -0.01 0.54 -0.35 -0.55 8.60 8.24 2ofvA1 GLU 350 HA -0.01 -0.02 0.40 -0.75 4.29 3.91 2ofvA1 GLU 350 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 2ofvA1 GLU 350 HB3 0.02 0.18 0.19 -0.04 1.99 2.34 2ofvA1 GLU 350 HG2 0.04 -0.06 -0.09 -0.04 2.34 2.19 2ofvA1 GLU 350 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 2ofvA1 GLY 351 H -0.07 0.56 -0.06 -0.55 8.43 8.32 2ofvA1 GLY 351 HA2 -0.29 -0.00 0.44 -0.51 4.01 3.65 2ofvA1 GLY 351 HA3 -0.10 0.12 0.34 -0.51 4.01 3.85 2ofvA1 MET 352 H -0.27 0.67 -0.04 -0.55 8.47 8.28 2ofvA1 MET 352 HA -0.31 -0.01 0.40 -0.75 4.52 3.85 2ofvA1 MET 352 HB2 -1.19 0.14 0.08 -0.04 2.15 1.14 2ofvA1 MET 352 HB3 -2.35 -0.08 0.02 -0.04 2.03 -0.42 2ofvA1 MET 352 HG2 -0.36 0.15 0.00 -0.04 2.63 2.38 2ofvA1 MET 352 HG3 -0.72 -0.01 -0.04 -0.04 2.56 1.75 2ofvA1 MET 352 HE3 -0.21 -0.04 0.02 -0.04 2.10 1.84 2ofvA1 ALA 353 H -0.14 0.47 -0.50 -0.55 8.40 7.68 2ofvA1 ALA 353 HA 0.10 -0.12 0.43 -0.75 4.34 4.00 2ofvA1 ALA 353 HB3 0.05 0.09 0.00 -0.04 1.41 1.52 2ofvA1 PHE 354 H 0.03 0.41 -0.23 -0.55 8.34 7.99 2ofvA1 PHE 354 HA -0.04 0.03 0.48 -0.75 4.62 4.34 2ofvA1 PHE 354 HB2 -0.34 -0.00 0.15 -0.04 3.15 2.92 2ofvA1 PHE 354 HB3 -0.31 0.19 0.23 -0.04 3.06 3.13 2ofvA1 PHE 354 HD2 -0.05 -0.03 -0.01 -0.04 7.28 7.15 2ofvA1 PHE 354 HE2 0.07 0.07 -0.10 -0.04 7.38 7.38 2ofvA1 PHE 354 HZ 0.07 0.09 -0.04 -0.04 7.32 7.40 2ofvA1 ILE 355 H 0.00 0.51 -0.01 -0.55 8.25 8.20 2ofvA1 ILE 355 HA -0.09 0.08 0.29 -0.75 4.18 3.71 2ofvA1 ILE 355 HB -0.04 0.01 0.12 -0.04 1.89 1.94 2ofvA1 ILE 355 HG12 0.12 0.03 -0.07 -0.04 1.49 1.52 2ofvA1 ILE 355 HG13 0.08 0.11 -0.03 -0.04 1.21 1.33 2ofvA1 ILE 355 HG23 0.18 -0.03 -0.33 -0.04 0.93 0.71 2ofvA1 ILE 355 HD13 0.18 -0.03 -0.13 -0.04 0.88 0.86 2ofvA1 GLU 356 H -0.01 0.48 -0.36 -0.55 8.60 8.17 2ofvA1 GLU 356 HA 0.06 0.05 0.51 -0.75 4.29 4.15 2ofvA1 GLU 356 HB2 0.22 -0.05 0.17 -0.04 2.09 2.38 2ofvA1 GLU 356 HB3 0.11 0.10 0.22 -0.04 1.99 2.38 2ofvA1 GLU 356 HG2 0.07 0.06 -0.12 -0.04 2.34 2.31 2ofvA1 GLU 356 HG3 0.08 -0.01 0.08 -0.04 2.34 2.45 2ofvA1 GLU 357 H -0.02 0.40 -0.23 -0.55 8.60 8.20 2ofvA1 GLU 357 HA 0.00 -0.04 0.42 -0.75 4.29 3.91 2ofvA1 GLU 357 HB2 0.04 0.03 0.21 -0.04 2.09 2.33 2ofvA1 GLU 357 HB3 -0.11 0.18 0.26 -0.04 1.99 2.28 2ofvA1 GLU 357 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.21 2ofvA1 GLU 357 HG3 0.04 -0.07 0.07 -0.04 2.34 2.33 2ofvA1 ARG 358 H -0.22 0.56 -0.20 -0.55 8.46 8.05 2ofvA1 ARG 358 HA -0.12 0.08 0.56 -0.75 4.34 4.11 2ofvA1 ARG 358 HB2 -0.33 0.01 0.06 -0.04 1.90 1.60 2ofvA1 ARG 358 HB3 -0.19 -0.04 0.12 -0.04 1.80 1.66 2ofvA1 ARG 358 HG2 -0.57 -0.07 -0.06 -0.04 1.67 0.93 2ofvA1 ARG 358 HG3 -1.06 0.02 -0.02 -0.04 1.67 0.57 2ofvA1 ARG 358 HD2 -0.17 0.02 0.03 -0.04 3.22 3.06 2ofvA1 ARG 358 HD3 -0.14 -0.02 -0.00 -0.04 3.22 3.02 2ofvA1 ASN 359 H -0.02 0.36 -0.81 -0.55 8.53 7.51 2ofvA1 ASN 359 HA 0.02 0.05 0.35 -0.75 4.76 4.43 2ofvA1 ASN 359 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 2ofvA1 ASN 359 HB3 0.02 -0.11 0.20 -0.04 2.79 2.85 2ofvA1 ASN 359 HD21 0.01 -0.04 0.05 -0.04 7.03 7.01 2ofvA1 ASN 359 HD22 0.01 -0.07 0.08 -0.04 7.74 7.72 2ofvA1 TYR 360 H 0.09 0.61 -0.01 -0.55 8.29 8.43 2ofvA1 TYR 360 HA -0.01 0.17 0.79 -0.75 4.56 4.74 2ofvA1 TYR 360 HB2 -0.05 0.12 -0.15 -0.04 3.06 2.94 2ofvA1 TYR 360 HB3 -0.05 -0.03 -0.07 -0.04 2.98 2.79 2ofvA1 TYR 360 HD2 -0.02 0.00 -0.14 -0.04 7.15 6.95 2ofvA1 TYR 360 HE2 -0.08 -0.05 -0.12 -0.04 6.85 6.55 2ofvA1 ILE 361 H -1.46 0.29 0.04 -0.55 8.25 6.57 2ofvA1 ILE 361 HA -0.13 0.07 0.74 -0.75 4.18 4.11 2ofvA1 ILE 361 HB -0.27 0.08 -0.05 -0.04 1.89 1.61 2ofvA1 ILE 361 HG12 -0.02 -0.08 -0.25 -0.04 1.49 1.11 2ofvA1 ILE 361 HG13 -0.11 0.05 -0.63 -0.04 1.21 0.47 2ofvA1 ILE 361 HG23 0.04 -0.03 -0.39 -0.04 0.93 0.50 2ofvA1 ILE 361 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.72 2ofvA1 HIS 362 H 0.06 0.12 0.02 -0.55 8.41 8.06 2ofvA1 HIS 362 HA 0.06 0.17 0.33 -0.75 4.63 4.43 2ofvA1 HIS 362 HB2 0.05 0.07 0.05 -0.04 3.26 3.39 2ofvA1 HIS 362 HB3 0.06 -0.12 0.09 -0.04 3.20 3.20 2ofvA1 HIS 362 HD2 0.07 0.02 -0.09 -0.04 6.97 6.93 2ofvA1 HIS 362 HE1 -0.03 0.16 -0.15 -0.04 7.75 7.68 2ofvA1 ARG 363 H 0.20 0.04 -0.07 -0.55 8.46 8.07 2ofvA1 ARG 363 HA 0.22 -0.01 0.24 -0.75 4.34 4.04 2ofvA1 ARG 363 HB2 -0.15 0.29 -0.52 -0.04 1.90 1.49 2ofvA1 ARG 363 HB3 -0.17 0.01 0.01 -0.04 1.80 1.61 2ofvA1 ARG 363 HG2 -0.67 -0.02 -0.01 -0.04 1.67 0.93 2ofvA1 ARG 363 HG3 -0.11 -0.08 -0.19 -0.04 1.67 1.25 2ofvA1 ARG 363 HD2 -0.44 0.02 -0.07 -0.04 3.22 2.69 2ofvA1 ARG 363 HD3 -1.11 0.01 -0.06 -0.04 3.22 2.02 2ofvA1 ASP 364 H 0.69 0.11 -0.63 -0.55 8.40 8.03 2ofvA1 ASP 364 HA 0.12 0.24 0.68 -0.75 4.63 4.91 2ofvA1 ASP 364 HB2 0.02 0.06 -0.22 -0.04 2.71 2.53 2ofvA1 ASP 364 HB3 0.11 -0.04 0.10 -0.04 2.70 2.82 2ofvA1 LEU 365 H 0.13 0.08 -0.12 -0.55 8.37 7.91 2ofvA1 LEU 365 HA -0.39 0.12 0.61 -0.75 4.35 3.94 2ofvA1 LEU 365 HB2 -0.22 -0.09 0.05 -0.04 1.64 1.34 2ofvA1 LEU 365 HB3 0.13 0.04 0.07 -0.04 1.64 1.83 2ofvA1 LEU 365 HG 0.10 0.03 -0.34 -0.04 1.64 1.39 2ofvA1 LEU 365 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 2ofvA1 LEU 365 HD23 0.32 0.02 -0.08 -0.04 0.89 1.11 2ofvA1 ARG 366 H -0.16 0.32 0.20 -0.55 8.46 8.27 2ofvA1 ARG 366 HA -0.04 0.14 0.37 -0.75 4.34 4.06 2ofvA1 ARG 366 HB2 -1.14 -0.07 0.07 -0.04 1.90 0.72 2ofvA1 ARG 366 HB3 -1.22 0.28 0.02 -0.04 1.80 0.83 2ofvA1 ARG 366 HG2 -0.39 0.17 -0.40 -0.04 1.67 1.01 2ofvA1 ARG 366 HG3 -0.48 -0.30 -0.21 -0.04 1.67 0.64 2ofvA1 ARG 366 HD2 -1.08 -0.02 -0.09 -0.04 3.22 1.99 2ofvA1 ARG 366 HD3 -1.15 0.07 -0.15 -0.04 3.22 1.95 2ofvA1 ALA 367 H 0.04 0.27 0.12 -0.55 8.40 8.28 2ofvA1 ALA 367 HA 0.00 0.10 0.31 -0.75 4.34 4.00 2ofvA1 ALA 367 HB3 0.07 0.04 0.00 -0.04 1.41 1.49 2ofvA1 ALA 368 H -0.22 0.11 -0.30 -0.55 8.40 7.45 2ofvA1 ALA 368 HA -0.06 -0.01 0.42 -0.75 4.34 3.93 2ofvA1 ALA 368 HB3 -0.25 0.03 -0.00 -0.04 1.41 1.15 2ofvA1 ASN 369 H -0.22 0.36 -0.28 -0.55 8.53 7.85 2ofvA1 ASN 369 HA -0.45 0.09 0.61 -0.75 4.76 4.26 2ofvA1 ASN 369 HB2 -0.16 0.06 0.17 -0.04 2.88 2.91 2ofvA1 ASN 369 HB3 -0.00 0.21 0.13 -0.04 2.79 3.09 2ofvA1 ASN 369 HD21 -0.16 -0.22 0.05 -0.04 7.03 6.67 2ofvA1 ASN 369 HD22 -0.06 0.69 0.17 -0.04 7.74 8.50 2ofvA1 ILE 370 H -0.01 0.37 -0.35 -0.55 8.25 7.72 2ofvA1 ILE 370 HA 0.06 0.20 0.89 -0.75 4.18 4.57 2ofvA1 ILE 370 HB 0.03 -0.01 0.17 -0.04 1.89 2.04 2ofvA1 ILE 370 HG12 -0.02 0.10 -0.15 -0.04 1.49 1.38 2ofvA1 ILE 370 HG13 0.03 -0.03 -0.13 -0.04 1.21 1.04 2ofvA1 ILE 370 HG23 0.04 0.02 -0.21 -0.04 0.93 0.73 2ofvA1 ILE 370 HD13 0.01 0.00 -0.12 -0.04 0.88 0.74 2ofvA1 LEU 371 H 0.05 0.69 0.24 -0.55 8.37 8.80 2ofvA1 LEU 371 HA 0.01 0.23 0.77 -0.75 4.35 4.61 2ofvA1 LEU 371 HB2 -0.01 0.06 0.01 -0.04 1.64 1.66 2ofvA1 LEU 371 HB3 -0.08 -0.01 -0.19 -0.04 1.64 1.32 2ofvA1 LEU 371 HG -0.15 -0.03 -0.14 -0.04 1.64 1.27 2ofvA1 LEU 371 HD13 0.12 0.01 -0.41 -0.04 0.93 0.60 2ofvA1 LEU 371 HD23 -0.09 -0.00 -0.15 -0.04 0.89 0.61 2ofvA1 VAL 372 H -0.10 0.66 0.09 -0.55 8.24 8.35 2ofvA1 VAL 372 HA -0.10 0.28 0.81 -0.75 4.13 4.37 2ofvA1 VAL 372 HB -0.33 -0.00 -0.10 -0.04 2.12 1.65 2ofvA1 VAL 372 HG13 -0.55 0.04 -0.20 -0.04 0.97 0.22 2ofvA1 VAL 372 HG23 -0.04 0.00 -0.33 -0.04 0.95 0.54 2ofvA1 SER 373 H -0.10 0.71 0.17 -0.55 8.46 8.69 2ofvA1 SER 373 HA -0.10 0.11 0.39 -0.75 4.49 4.13 2ofvA1 SER 373 HB2 -0.05 -0.06 0.14 -0.04 3.95 3.93 2ofvA1 SER 373 HB3 -0.05 0.19 -0.02 -0.04 3.93 4.01 2ofvA1 ASP 374 H -0.06 0.19 0.16 -0.55 8.40 8.14 2ofvA1 ASP 374 HA -0.07 0.10 0.47 -0.75 4.63 4.38 2ofvA1 THR 375 H -0.05 -0.01 -0.29 -0.55 8.28 7.39 2ofvA1 THR 375 HA -0.02 0.27 0.77 -0.75 4.39 4.65 2ofvA1 THR 375 HB -0.01 0.06 0.12 -0.04 4.32 4.45 2ofvA1 THR 375 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.08 2ofvA1 LEU 376 H -0.11 0.38 -0.58 -0.55 8.37 7.51 2ofvA1 LEU 376 HA -0.21 0.09 0.17 -0.75 4.35 3.64 2ofvA1 LEU 376 HB2 0.01 0.16 0.08 -0.04 1.64 1.85 2ofvA1 LEU 376 HB3 0.00 -0.01 0.10 -0.04 1.64 1.69 2ofvA1 LEU 376 HG -0.03 -0.04 -0.45 -0.04 1.64 1.08 2ofvA1 LEU 376 HD13 0.14 -0.00 -0.09 -0.04 0.93 0.94 2ofvA1 LEU 376 HD23 -0.29 0.03 -0.09 -0.04 0.89 0.50 2ofvA1 SER 377 H -0.06 -0.12 -0.22 -0.55 8.46 7.51 2ofvA1 SER 377 HA -0.00 0.20 0.72 -0.75 4.49 4.66 2ofvA1 SER 377 HB2 -0.00 0.06 0.05 -0.04 3.95 4.02 2ofvA1 SER 377 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.84 2ofvA1 CYS 378 H 0.01 0.12 0.13 -0.55 8.50 8.22 2ofvA1 CYS 378 HA -0.01 0.35 0.91 -0.75 4.58 5.08 2ofvA1 CYS 378 HB2 0.03 -0.04 0.06 -0.04 2.97 2.98 2ofvA1 CYS 378 HB3 0.03 -0.02 -0.07 -0.04 2.97 2.87 2ofvA1 LYS 379 H 0.01 0.56 0.23 -0.55 8.42 8.66 2ofvA1 LYS 379 HA 0.03 0.29 0.64 -0.75 4.32 4.52 2ofvA1 LYS 379 HB2 -0.01 -0.08 -0.10 -0.04 1.87 1.64 2ofvA1 LYS 379 HB3 0.01 -0.03 -0.38 -0.04 1.79 1.35 2ofvA1 LYS 379 HG2 0.01 0.24 -0.24 -0.04 1.46 1.42 2ofvA1 LYS 379 HG3 -0.02 -0.10 -0.53 -0.04 1.46 0.78 2ofvA1 LYS 379 HD2 -0.04 -0.12 -0.23 -0.04 1.69 1.26 2ofvA1 LYS 379 HD3 -0.01 0.14 -0.36 -0.04 1.68 1.41 2ofvA1 LYS 379 HE2 -0.01 0.23 -0.05 -0.04 2.99 3.12 2ofvA1 LYS 379 HE3 -0.03 -0.16 -0.12 -0.04 2.99 2.64 2ofvA1 ILE 380 H 0.04 0.94 0.42 -0.55 8.25 9.10 2ofvA1 ILE 380 HA 0.06 0.01 0.58 -0.75 4.18 4.07 2ofvA1 ILE 380 HB 0.07 0.01 0.15 -0.04 1.89 2.08 2ofvA1 ILE 380 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2ofvA1 ILE 380 HG13 0.01 0.17 0.15 -0.04 1.21 1.50 2ofvA1 ILE 380 HG23 0.16 -0.01 -0.07 -0.04 0.93 0.96 2ofvA1 ILE 380 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.74 2ofvA1 ALA 381 H 0.15 0.35 0.36 -0.55 8.40 8.72 2ofvA1 ALA 381 HA 0.13 0.09 0.59 -0.75 4.34 4.40 2ofvA1 ALA 381 HB3 0.23 0.04 -0.06 -0.04 1.41 1.58 2ofvA1 ASP 382 H 0.20 0.23 -0.01 -0.55 8.40 8.27 2ofvA1 ASP 382 HA 0.01 0.06 0.63 -0.75 4.63 4.57 2ofvA1 ASP 382 HB2 -0.18 0.10 -0.20 -0.04 2.71 2.39 2ofvA1 ASP 382 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 2ofvA1 PHE 383 H -0.32 0.16 0.03 -0.55 8.34 7.66 2ofvA1 PHE 383 HA -0.01 0.16 0.60 -0.75 4.62 4.61 2ofvA1 PHE 383 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 2ofvA1 PHE 383 HB3 -0.02 0.08 -0.22 -0.04 3.06 2.87 2ofvA1 PHE 383 HD2 -0.02 -0.07 -0.19 -0.04 7.28 6.95 2ofvA1 PHE 383 HE2 -0.03 0.03 -0.17 -0.04 7.38 7.17 2ofvA1 PHE 383 HZ -0.04 0.05 -0.05 -0.04 7.32 7.24 2ofvA1 GLY 384 H -0.13 0.13 0.03 -0.55 8.43 7.91 2ofvA1 GLY 384 HA2 -0.13 0.19 0.40 -0.51 4.01 3.96 2ofvA1 GLY 384 HA3 -0.11 0.04 0.28 -0.51 4.01 3.70 2ofvA1 LEU 385 H 0.03 0.05 -0.44 -0.55 8.37 7.46 2ofvA1 LEU 385 HA 0.10 0.07 0.08 -0.75 4.35 3.84 2ofvA1 LEU 385 HB2 0.08 0.25 -0.45 -0.04 1.64 1.47 2ofvA1 LEU 385 HB3 0.13 -0.18 -0.05 -0.04 1.64 1.50 2ofvA1 LEU 385 HG 0.12 0.08 -0.48 -0.04 1.64 1.33 2ofvA1 LEU 385 HD13 0.09 0.04 -0.65 -0.04 0.93 0.37 2ofvA1 LEU 385 HD23 0.11 0.00 -0.29 -0.04 0.89 0.67 2ofvA1 ALA 386 H 0.03 -0.00 -0.82 -0.55 8.40 7.06 2ofvA1 ALA 386 HA 0.13 0.07 0.54 -0.75 4.34 4.33 2ofvA1 ALA 386 HB3 0.04 0.05 0.01 -0.04 1.41 1.46 2ofvA1 ILE 404 HA 0.10 -0.04 0.22 -0.75 4.18 3.70 2ofvA1 LYS 405 H 0.13 0.11 0.09 -0.55 8.42 8.20 2ofvA1 LYS 405 HA -0.14 0.15 0.33 -0.75 4.32 3.91 2ofvA1 LYS 405 HB2 -0.73 -0.05 0.04 -0.04 1.87 1.09 2ofvA1 LYS 405 HB3 -0.29 0.03 0.03 -0.04 1.79 1.52 2ofvA1 LYS 405 HG2 -0.19 0.02 -0.06 -0.04 1.46 1.19 2ofvA1 LYS 405 HG3 -0.06 -0.11 0.04 -0.04 1.46 1.30 2ofvA1 LYS 405 HD2 -0.12 -0.09 0.00 -0.04 1.69 1.44 2ofvA1 LYS 405 HD3 -0.01 0.24 -0.09 -0.04 1.68 1.78 2ofvA1 LYS 405 HE2 -0.06 -0.02 -0.10 -0.04 2.99 2.77 2ofvA1 LYS 405 HE3 -0.01 -0.20 0.01 -0.04 2.99 2.74 2ofvA1 TRP 406 H 0.48 -0.01 -0.53 -0.55 7.97 7.36 2ofvA1 TRP 406 HA 0.27 0.21 0.80 -0.75 4.62 5.15 2ofvA1 TRP 406 HB2 0.13 -0.05 -0.05 -0.04 3.23 3.22 2ofvA1 TRP 406 HB3 0.18 0.08 0.11 -0.04 3.23 3.56 2ofvA1 TRP 406 HD1 0.12 0.11 0.07 -0.04 7.22 7.48 2ofvA1 TRP 406 HE1 0.05 -0.07 -0.05 -0.04 10.20 10.09 2ofvA1 TRP 406 HE3 0.08 -0.03 -0.05 -0.04 7.59 7.55 2ofvA1 TRP 406 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.44 2ofvA1 TRP 406 HZ3 0.05 0.01 -0.00 -0.04 7.13 7.14 2ofvA1 TRP 406 HH2 0.04 0.04 -0.01 -0.04 7.19 7.22 2ofvA1 THR 407 H 0.20 0.46 -0.21 -0.55 8.28 8.18 2ofvA1 THR 407 HA 0.13 0.06 0.79 -0.75 4.39 4.62 2ofvA1 THR 407 HB 0.01 0.21 0.07 -0.04 4.32 4.57 2ofvA1 THR 407 HG23 -0.07 0.03 -0.15 -0.04 1.22 0.99 2ofvA1 ALA 408 H -0.24 0.06 0.18 -0.55 8.40 7.84 2ofvA1 ALA 408 HA -2.14 0.23 0.41 -0.75 4.34 2.09 2ofvA1 ALA 408 HB3 -0.36 0.00 0.19 -0.04 1.41 1.20 2ofvA1 PRO 409 HA -0.34 0.11 0.46 -0.51 4.44 4.16 2ofvA1 PRO 409 HB2 -0.25 0.01 0.11 -0.04 2.28 2.11 2ofvA1 PRO 409 HB3 -0.20 0.07 0.08 -0.04 2.02 1.93 2ofvA1 PRO 409 HG2 -0.38 0.13 0.09 -0.04 2.03 1.83 2ofvA1 PRO 409 HG3 -0.49 0.09 0.10 -0.04 2.03 1.68 2ofvA1 PRO 409 HD2 -1.14 0.13 0.22 -0.04 3.68 2.85 2ofvA1 PRO 409 HD3 -2.87 0.21 0.21 -0.04 3.65 1.16 2ofvA1 GLU 410 H -0.27 0.20 -0.10 -0.55 8.60 7.88 2ofvA1 GLU 410 HA 0.01 0.09 0.42 -0.75 4.29 4.06 2ofvA1 GLU 410 HB2 -0.03 0.00 0.07 -0.04 2.09 2.09 2ofvA1 GLU 410 HB3 -0.06 0.08 0.12 -0.04 1.99 2.08 2ofvA1 GLU 410 HG2 -0.24 0.05 -0.09 -0.04 2.34 2.02 2ofvA1 GLU 410 HG3 -0.10 0.03 -0.02 -0.04 2.34 2.21 2ofvA1 ALA 411 H -0.36 0.14 -0.41 -0.55 8.40 7.22 2ofvA1 ALA 411 HA -0.53 -0.07 0.35 -0.75 4.34 3.34 2ofvA1 ALA 411 HB3 -0.97 0.05 -0.03 -0.04 1.41 0.42 2ofvA1 ILE 412 H -0.27 0.49 -0.13 -0.55 8.25 7.79 2ofvA1 ILE 412 HA -0.09 0.05 0.42 -0.75 4.18 3.80 2ofvA1 ILE 412 HB -0.20 0.04 0.15 -0.04 1.89 1.84 2ofvA1 ILE 412 HG12 -0.09 -0.02 -0.02 -0.04 1.49 1.33 2ofvA1 ILE 412 HG13 -0.21 0.12 -0.17 -0.04 1.21 0.92 2ofvA1 ILE 412 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.64 2ofvA1 ILE 412 HD13 -0.15 0.01 -0.05 -0.04 0.88 0.65 2ofvA1 ASN 413 H -0.21 0.66 -0.00 -0.55 8.53 8.42 2ofvA1 ASN 413 HA -0.30 0.08 0.46 -0.75 4.76 4.25 2ofvA1 ASN 413 HB2 -0.37 -0.03 0.09 -0.04 2.88 2.54 2ofvA1 ASN 413 HB3 -0.90 -0.04 0.01 -0.04 2.79 1.82 2ofvA1 ASN 413 HD21 -0.13 -0.02 -0.02 -0.04 7.03 6.83 2ofvA1 ASN 413 HD22 -0.11 -0.07 -0.11 -0.04 7.74 7.42 2ofvA1 TYR 414 H -0.08 0.44 -0.07 -0.55 8.29 8.03 2ofvA1 TYR 414 HA -0.03 0.24 0.97 -0.75 4.56 4.99 2ofvA1 TYR 414 HB2 -0.06 -0.00 0.07 -0.04 3.06 3.03 2ofvA1 TYR 414 HB3 -0.03 -0.03 0.15 -0.04 2.98 3.03 2ofvA1 TYR 414 HD2 -0.05 0.00 0.02 -0.04 7.15 7.08 2ofvA1 TYR 414 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 2ofvA1 GLY 415 H -0.03 0.36 -0.13 -0.55 8.43 8.07 2ofvA1 GLY 415 HA2 0.15 0.15 0.36 -0.51 4.01 4.16 2ofvA1 GLY 415 HA3 0.15 0.02 0.37 -0.51 4.01 4.04 2ofvA1 THR 416 H -0.05 0.23 -0.36 -0.55 8.28 7.55 2ofvA1 THR 416 HA 0.09 0.15 0.70 -0.75 4.39 4.57 2ofvA1 THR 416 HB 0.02 0.08 -0.04 -0.04 4.32 4.33 2ofvA1 THR 416 HG23 0.01 -0.05 -0.11 -0.04 1.22 1.03 2ofvA1 PHE 417 H 0.31 0.31 0.13 -0.55 8.34 8.54 2ofvA1 PHE 417 HA 0.01 0.12 1.03 -0.75 4.62 5.02 2ofvA1 PHE 417 HB2 -0.01 0.07 0.06 -0.04 3.15 3.22 2ofvA1 PHE 417 HB3 -0.00 -0.06 -0.08 -0.04 3.06 2.87 2ofvA1 PHE 417 HD2 0.02 0.06 -0.13 -0.04 7.28 7.18 2ofvA1 PHE 417 HE2 0.02 0.07 -0.05 -0.04 7.38 7.37 2ofvA1 PHE 417 HZ 0.01 0.06 -0.11 -0.04 7.32 7.23 2ofvA1 THR 418 H 0.10 0.15 0.25 -0.55 8.28 8.22 2ofvA1 THR 418 HA 0.06 0.29 0.65 -0.75 4.39 4.64 2ofvA1 THR 418 HB 0.04 -0.01 0.16 -0.04 4.32 4.47 2ofvA1 THR 418 HG23 0.03 0.05 -0.28 -0.04 1.22 0.98 2ofvA1 ILE 419 H 0.06 0.31 0.16 -0.55 8.25 8.24 2ofvA1 ILE 419 HA 0.16 0.02 0.50 -0.75 4.18 4.11 2ofvA1 ILE 419 HB 0.09 0.15 0.16 -0.04 1.89 2.25 2ofvA1 ILE 419 HG12 0.22 0.03 0.07 -0.04 1.49 1.77 2ofvA1 ILE 419 HG13 0.34 -0.06 0.07 -0.04 1.21 1.52 2ofvA1 ILE 419 HG23 0.06 0.02 -0.04 -0.04 0.93 0.93 2ofvA1 ILE 419 HD13 0.19 0.04 0.08 -0.04 0.88 1.15 2ofvA1 LYS 420 H 0.06 0.08 -0.24 -0.55 8.42 7.77 2ofvA1 LYS 420 HA 0.02 0.21 0.51 -0.75 4.32 4.31 2ofvA1 LYS 420 HB2 0.04 -0.12 0.02 -0.04 1.87 1.78 2ofvA1 LYS 420 HB3 0.06 0.17 0.08 -0.04 1.79 2.05 2ofvA1 LYS 420 HG2 0.02 -0.14 -0.02 -0.04 1.46 1.28 2ofvA1 LYS 420 HG3 0.01 0.05 -0.24 -0.04 1.46 1.24 2ofvA1 LYS 420 HD2 -0.02 0.22 0.01 -0.04 1.69 1.86 2ofvA1 LYS 420 HD3 -0.03 -0.15 -0.09 -0.04 1.68 1.37 2ofvA1 LYS 420 HE2 -0.01 -0.16 -0.05 -0.04 2.99 2.73 2ofvA1 LYS 420 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.98 2ofvA1 SER 421 H 0.09 0.08 -0.25 -0.55 8.46 7.84 2ofvA1 SER 421 HA 0.11 0.11 0.56 -0.75 4.49 4.52 2ofvA1 SER 421 HB2 0.09 -0.07 0.31 -0.04 3.95 4.24 2ofvA1 SER 421 HB3 0.09 0.02 0.04 -0.04 3.93 4.04 2ofvA1 ASP 422 H 0.22 0.28 -0.19 -0.55 8.40 8.16 2ofvA1 ASP 422 HA 0.32 -0.01 0.50 -0.75 4.63 4.68 2ofvA1 ASP 422 HB2 0.40 0.28 0.22 -0.04 2.71 3.57 2ofvA1 ASP 422 HB3 0.40 -0.00 0.04 -0.04 2.70 3.10 2ofvA1 VAL 423 H 0.18 0.30 -0.31 -0.55 8.24 7.85 2ofvA1 VAL 423 HA -0.06 -0.04 0.41 -0.75 4.13 3.68 2ofvA1 VAL 423 HB 0.01 0.24 0.25 -0.04 2.12 2.59 2ofvA1 VAL 423 HG13 -0.11 0.01 -0.07 -0.04 0.97 0.76 2ofvA1 VAL 423 HG23 -0.62 0.08 0.04 -0.04 0.95 0.42 2ofvA1 TRP 424 H 0.40 0.35 -0.13 -0.55 7.97 8.05 2ofvA1 TRP 424 HA 0.34 0.24 0.36 -0.75 4.62 4.80 2ofvA1 TRP 424 HB2 0.15 0.09 0.19 -0.04 3.23 3.62 2ofvA1 TRP 424 HB3 0.16 0.05 0.23 -0.04 3.23 3.63 2ofvA1 TRP 424 HD1 0.17 0.10 -0.64 -0.04 7.22 6.81 2ofvA1 TRP 424 HE1 -0.09 0.05 -0.33 -0.04 10.20 9.79 2ofvA1 TRP 424 HE3 0.15 0.13 0.02 -0.04 7.59 7.85 2ofvA1 TRP 424 HZ2 -0.17 0.00 -0.05 -0.04 7.44 7.18 2ofvA1 TRP 424 HZ3 0.10 0.17 -0.24 -0.04 7.13 7.12 2ofvA1 TRP 424 HH2 -0.01 0.06 0.01 -0.04 7.19 7.20 2ofvA1 SER 425 H 0.53 0.39 -0.11 -0.55 8.46 8.72 2ofvA1 SER 425 HA 0.58 0.11 0.43 -0.75 4.49 4.86 2ofvA1 SER 425 HB2 0.37 -0.03 0.17 -0.04 3.95 4.42 2ofvA1 SER 425 HB3 0.38 0.15 0.11 -0.04 3.93 4.53 2ofvA1 PHE 426 H 0.50 0.50 -0.37 -0.55 8.34 8.41 2ofvA1 PHE 426 HA 0.21 -0.09 0.32 -0.75 4.62 4.31 2ofvA1 PHE 426 HB2 0.47 0.00 0.08 -0.04 3.15 3.67 2ofvA1 PHE 426 HB3 0.18 0.23 0.13 -0.04 3.06 3.56 2ofvA1 PHE 426 HD2 0.10 0.02 -0.11 -0.04 7.28 7.25 2ofvA1 PHE 426 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.27 2ofvA1 PHE 426 HZ 0.05 0.11 -0.06 -0.04 7.32 7.37 2ofvA1 GLY 427 H 0.22 0.59 -0.14 -0.55 8.43 8.55 2ofvA1 GLY 427 HA2 -0.25 -0.04 0.42 -0.51 4.01 3.63 2ofvA1 GLY 427 HA3 -0.28 0.15 0.33 -0.51 4.01 3.69 2ofvA1 ILE 428 H 0.38 0.48 -0.20 -0.55 8.25 8.36 2ofvA1 ILE 428 HA 0.21 0.01 0.40 -0.75 4.18 4.05 2ofvA1 ILE 428 HB 0.31 0.12 0.17 -0.04 1.89 2.45 2ofvA1 ILE 428 HG12 0.14 0.22 0.02 -0.04 1.49 1.82 2ofvA1 ILE 428 HG13 0.15 0.08 0.06 -0.04 1.21 1.46 2ofvA1 ILE 428 HG23 -0.50 -0.02 -0.05 -0.04 0.93 0.32 2ofvA1 ILE 428 HD13 -0.64 -0.03 -0.04 -0.04 0.88 0.13 2ofvA1 LEU 429 H 0.19 0.65 -0.14 -0.55 8.37 8.53 2ofvA1 LEU 429 HA 0.23 -0.12 0.40 -0.75 4.35 4.10 2ofvA1 LEU 429 HB2 0.15 0.13 0.05 -0.04 1.64 1.93 2ofvA1 LEU 429 HB3 -0.23 0.22 0.08 -0.04 1.64 1.66 2ofvA1 LEU 429 HG 0.07 -0.25 -0.06 -0.04 1.64 1.36 2ofvA1 LEU 429 HD13 0.10 0.00 -0.18 -0.04 0.93 0.81 2ofvA1 LEU 429 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.65 2ofvA1 LEU 430 H -0.21 0.57 -0.31 -0.55 8.37 7.87 2ofvA1 LEU 430 HA -0.21 -0.05 0.39 -0.75 4.35 3.72 2ofvA1 LEU 430 HB2 -0.21 0.33 0.17 -0.04 1.64 1.88 2ofvA1 LEU 430 HB3 -0.19 -0.08 -0.00 -0.04 1.64 1.33 2ofvA1 LEU 430 HG -0.80 0.19 0.00 -0.04 1.64 0.99 2ofvA1 LEU 430 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.63 2ofvA1 LEU 430 HD23 -0.30 -0.03 -0.02 -0.04 0.89 0.49 2ofvA1 THR 431 H 0.03 0.44 -0.29 -0.55 8.28 7.92 2ofvA1 THR 431 HA 0.00 0.02 0.40 -0.75 4.39 4.05 2ofvA1 THR 431 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 2ofvA1 THR 431 HG23 0.21 0.03 0.04 -0.04 1.22 1.47 2ofvA1 GLU 432 H 0.05 0.35 -0.17 -0.55 8.60 8.28 2ofvA1 GLU 432 HA 0.06 0.18 0.34 -0.75 4.29 4.12 2ofvA1 GLU 432 HB2 0.11 0.15 0.17 -0.04 2.09 2.48 2ofvA1 GLU 432 HB3 0.12 -0.10 -0.03 -0.04 1.99 1.94 2ofvA1 GLU 432 HG2 0.23 0.20 -0.01 -0.04 2.34 2.72 2ofvA1 GLU 432 HG3 0.23 0.15 0.03 -0.04 2.34 2.71 2ofvA1 ILE 433 H -0.02 0.46 -0.27 -0.55 8.25 7.86 2ofvA1 ILE 433 HA -0.05 0.02 0.43 -0.75 4.18 3.82 2ofvA1 ILE 433 HB -0.09 0.12 0.18 -0.04 1.89 2.05 2ofvA1 ILE 433 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.35 2ofvA1 ILE 433 HG13 -0.03 0.06 -0.04 -0.04 1.21 1.16 2ofvA1 ILE 433 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.61 2ofvA1 ILE 433 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 2ofvA1 VAL 434 H -0.07 0.64 0.05 -0.55 8.24 8.31 2ofvA1 VAL 434 HA -0.10 0.01 0.39 -0.75 4.13 3.68 2ofvA1 VAL 434 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 2ofvA1 VAL 434 HG13 -0.09 0.07 0.05 -0.04 0.97 0.96 2ofvA1 VAL 434 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 2ofvA1 THR 435 H -0.01 0.32 -0.50 -0.55 8.28 7.54 2ofvA1 THR 435 HA 0.10 0.19 0.73 -0.75 4.39 4.66 2ofvA1 THR 435 HB 0.04 -0.07 0.14 -0.04 4.32 4.39 2ofvA1 THR 435 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 2ofvA1 HIS 436 H -0.10 0.37 -0.42 -0.55 8.41 7.71 2ofvA1 HIS 436 HA -0.01 0.03 0.31 -0.75 4.63 4.20 2ofvA1 HIS 436 HB2 -0.02 0.10 -0.05 -0.04 3.26 3.25 2ofvA1 HIS 436 HB3 -0.04 0.10 0.17 -0.04 3.20 3.38 2ofvA1 HIS 436 HD2 -0.02 -0.04 -0.31 -0.04 6.97 6.55 2ofvA1 HIS 436 HE1 -0.03 0.22 -0.04 -0.04 7.75 7.86 2ofvA1 GLY 437 H 0.04 0.70 0.01 -0.55 8.43 8.63 2ofvA1 GLY 437 HA2 0.07 -0.14 0.22 -0.51 4.01 3.65 2ofvA1 GLY 437 HA3 0.06 0.17 0.60 -0.51 4.01 4.33 2ofvA1 ARG 438 H 0.05 0.10 -0.18 -0.55 8.46 7.89 2ofvA1 ARG 438 HA 0.04 0.05 0.50 -0.75 4.34 4.18 2ofvA1 ARG 438 HB2 0.03 0.12 0.05 -0.04 1.90 2.06 2ofvA1 ARG 438 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.71 2ofvA1 ARG 438 HG2 0.01 0.17 -0.02 -0.04 1.67 1.79 2ofvA1 ARG 438 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 2ofvA1 ARG 438 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2ofvA1 ARG 438 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2ofvA1 ILE 439 H 0.05 0.06 0.13 -0.55 8.25 7.94 2ofvA1 ILE 439 HA 0.12 0.04 0.42 -0.75 4.18 4.01 2ofvA1 ILE 439 HB 0.04 -0.08 0.07 -0.04 1.89 1.88 2ofvA1 ILE 439 HG12 0.20 -0.02 0.02 -0.04 1.49 1.65 2ofvA1 ILE 439 HG13 0.10 0.03 0.06 -0.04 1.21 1.35 2ofvA1 ILE 439 HG23 0.02 0.08 -0.09 -0.04 0.93 0.89 2ofvA1 ILE 439 HD13 0.11 -0.02 0.01 -0.04 0.88 0.95 2ofvA1 PRO 440 HA -0.23 0.08 0.44 -0.51 4.44 4.22 2ofvA1 PRO 440 HB2 -0.55 0.07 -0.00 -0.04 2.28 1.75 2ofvA1 PRO 440 HB3 -0.40 0.05 0.07 -0.04 2.02 1.70 2ofvA1 PRO 440 HG2 -0.68 -0.02 0.01 -0.04 2.03 1.30 2ofvA1 PRO 440 HG3 -1.54 0.01 -0.05 -0.04 2.03 0.41 2ofvA1 PRO 440 HD2 -0.20 0.00 0.18 -0.04 3.68 3.63 2ofvA1 PRO 440 HD3 -0.08 0.15 0.11 -0.04 3.65 3.79 2ofvA1 TYR 441 H -0.48 0.09 0.11 -0.55 8.29 7.46 2ofvA1 TYR 441 HA -0.03 -0.00 0.29 -0.75 4.56 4.06 2ofvA1 TYR 441 HB2 -0.13 0.18 0.00 -0.04 3.06 3.07 2ofvA1 TYR 441 HB3 -0.07 -0.04 0.06 -0.04 2.98 2.89 2ofvA1 TYR 441 HD2 -0.09 0.00 -0.18 -0.04 7.15 6.84 2ofvA1 TYR 441 HE2 -0.11 0.17 -0.05 -0.04 6.85 6.82 2ofvA1 PRO 442 HA 0.01 0.00 0.26 -0.51 4.44 4.20 2ofvA1 PRO 442 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 2ofvA1 PRO 442 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2ofvA1 PRO 442 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 2ofvA1 PRO 442 HG3 -0.03 0.20 0.02 -0.04 2.03 2.18 2ofvA1 PRO 442 HD2 -0.01 0.07 0.08 -0.04 3.68 3.77 2ofvA1 PRO 442 HD3 -0.10 -0.04 0.14 -0.04 3.65 3.60 2ofvA1 GLY 443 H 0.01 0.10 0.14 -0.55 8.43 8.13 2ofvA1 GLY 443 HA2 0.00 -0.04 0.32 -0.51 4.01 3.78 2ofvA1 GLY 443 HA3 0.00 0.03 0.37 -0.51 4.01 3.91 2ofvA1 MET 444 H 0.02 0.44 -0.12 -0.55 8.47 8.26 2ofvA1 MET 444 HA -0.04 0.08 0.92 -0.75 4.52 4.73 2ofvA1 MET 444 HB2 0.03 0.12 -0.23 -0.04 2.15 2.03 2ofvA1 MET 444 HB3 -0.01 -0.02 -0.03 -0.04 2.03 1.92 2ofvA1 MET 444 HG2 -0.12 -0.11 -0.13 -0.04 2.63 2.23 2ofvA1 MET 444 HG3 -0.09 0.03 -0.05 -0.04 2.56 2.41 2ofvA1 MET 444 HE3 -0.28 0.01 -0.10 -0.04 2.10 1.68 2ofvA1 THR 445 H -0.05 0.11 0.11 -0.55 8.28 7.91 2ofvA1 THR 445 HA -0.02 0.18 0.63 -0.75 4.39 4.43 2ofvA1 THR 445 HB -0.03 0.00 0.14 -0.04 4.32 4.39 2ofvA1 THR 445 HG23 -0.02 0.04 0.00 -0.04 1.22 1.20 2ofvA1 ASN 446 H -0.03 0.17 0.17 -0.55 8.53 8.30 2ofvA1 ASN 446 HA -0.09 0.09 0.35 -0.75 4.76 4.36 2ofvA1 ASN 446 HB2 -0.02 0.01 0.14 -0.04 2.88 2.97 2ofvA1 ASN 446 HB3 -0.03 0.07 0.00 -0.04 2.79 2.79 2ofvA1 ASN 446 HD21 0.07 -0.01 0.05 -0.04 7.03 7.09 2ofvA1 ASN 446 HD22 0.03 0.04 0.04 -0.04 7.74 7.80 2ofvA1 PRO 447 HA -0.06 0.13 0.49 -0.51 4.44 4.48 2ofvA1 PRO 447 HB2 -0.05 0.04 -0.08 -0.04 2.28 2.16 2ofvA1 PRO 447 HB3 -0.04 0.08 0.06 -0.04 2.02 2.07 2ofvA1 PRO 447 HG2 -0.03 0.07 0.03 -0.04 2.03 2.05 2ofvA1 PRO 447 HG3 -0.03 0.08 0.04 -0.04 2.03 2.08 2ofvA1 PRO 447 HD2 -0.04 -0.01 -0.15 -0.04 3.68 3.43 2ofvA1 PRO 447 HD3 -0.03 0.04 0.10 -0.04 3.65 3.72 2ofvA1 GLU 448 H -0.08 0.13 -0.34 -0.55 8.60 7.76 2ofvA1 GLU 448 HA -0.10 0.07 0.51 -0.75 4.29 4.01 2ofvA1 GLU 448 HB2 -0.09 -0.00 0.15 -0.04 2.09 2.11 2ofvA1 GLU 448 HB3 -0.12 0.05 -0.01 -0.04 1.99 1.86 2ofvA1 GLU 448 HG2 -0.08 0.04 0.04 -0.04 2.34 2.30 2ofvA1 GLU 448 HG3 -0.06 -0.05 -0.01 -0.04 2.34 2.18 2ofvA1 VAL 449 H -0.16 0.52 -0.17 -0.55 8.24 7.88 2ofvA1 VAL 449 HA -0.33 0.03 0.33 -0.75 4.13 3.41 2ofvA1 VAL 449 HB -0.27 0.06 0.04 -0.04 2.12 1.91 2ofvA1 VAL 449 HG13 -0.67 -0.00 -0.21 -0.04 0.97 0.05 2ofvA1 VAL 449 HG23 -0.47 0.02 -0.17 -0.04 0.95 0.29 2ofvA1 ILE 450 H -0.14 0.49 -0.14 -0.55 8.25 7.91 2ofvA1 ILE 450 HA -0.12 0.06 0.39 -0.75 4.18 3.76 2ofvA1 GLN 451 H -0.10 0.42 -0.26 -0.55 8.47 7.98 2ofvA1 GLN 451 HA -0.06 0.05 0.48 -0.75 4.36 4.07 2ofvA1 GLN 451 HB2 -0.08 0.10 0.19 -0.04 2.15 2.32 2ofvA1 GLN 451 HB3 -0.07 -0.03 -0.03 -0.04 2.02 1.85 2ofvA1 GLN 451 HG2 -0.05 -0.02 0.05 -0.04 2.40 2.34 2ofvA1 GLN 451 HG3 -0.06 0.03 0.04 -0.04 2.39 2.35 2ofvA1 GLN 451 HE21 -0.05 -0.05 -0.04 -0.04 6.97 6.79 2ofvA1 GLN 451 HE22 -0.06 0.05 -0.03 -0.04 7.69 7.60 2ofvA1 ASN 452 H -0.13 0.55 -0.19 -0.55 8.53 8.21 2ofvA1 ASN 452 HA -0.06 0.04 0.53 -0.75 4.76 4.51 2ofvA1 ASN 452 HB2 -0.25 0.16 0.15 -0.04 2.88 2.90 2ofvA1 ASN 452 HB3 -0.29 -0.06 -0.07 -0.04 2.79 2.33 2ofvA1 ASN 452 HD21 -0.21 -0.09 -0.02 -0.04 7.03 6.67 2ofvA1 ASN 452 HD22 -0.21 0.55 0.09 -0.04 7.74 8.14 2ofvA1 LEU 453 H -0.05 0.60 -0.13 -0.55 8.37 8.24 2ofvA1 LEU 453 HA 0.12 0.10 0.45 -0.75 4.35 4.26 2ofvA1 LEU 453 HB2 -0.06 0.09 0.15 -0.04 1.64 1.77 2ofvA1 LEU 453 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 2ofvA1 LEU 453 HG -0.05 0.10 0.00 -0.04 1.64 1.65 2ofvA1 LEU 453 HD13 -0.10 -0.03 -0.06 -0.04 0.93 0.70 2ofvA1 LEU 453 HD23 0.27 0.01 0.01 -0.04 0.89 1.14 2ofvA1 GLU 454 H -0.03 0.35 -0.48 -0.55 8.60 7.89 2ofvA1 GLU 454 HA -0.01 0.00 0.41 -0.75 4.29 3.93 2ofvA1 ARG 455 H 0.03 0.35 -0.53 -0.55 8.46 7.76 2ofvA1 ARG 455 HA 0.03 0.16 0.87 -0.75 4.34 4.65 2ofvA1 ARG 455 HB2 0.04 -0.06 0.16 -0.04 1.90 2.00 2ofvA1 ARG 455 HB3 0.02 -0.01 0.03 -0.04 1.80 1.80 2ofvA1 ARG 455 HG2 0.05 0.17 0.15 -0.04 1.67 2.00 2ofvA1 ARG 455 HG3 0.10 -0.04 -0.09 -0.04 1.67 1.60 2ofvA1 ARG 455 HD2 0.04 -0.04 0.03 -0.04 3.22 3.20 2ofvA1 ARG 455 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2ofvA1 GLY 456 H 0.07 0.51 -0.34 -0.55 8.43 8.12 2ofvA1 GLY 456 HA2 0.10 0.04 0.31 -0.51 4.01 3.95 2ofvA1 GLY 456 HA3 0.08 0.00 0.49 -0.51 4.01 4.07 2ofvA1 TYR 457 H 0.20 0.41 -0.10 -0.55 8.29 8.24 2ofvA1 TYR 457 HA 0.05 0.03 0.35 -0.75 4.56 4.23 2ofvA1 TYR 457 HB2 0.02 0.03 -0.01 -0.04 3.06 3.05 2ofvA1 TYR 457 HB3 0.02 -0.09 -0.40 -0.04 2.98 2.46 2ofvA1 TYR 457 HD2 0.07 -0.01 -0.22 -0.04 7.15 6.95 2ofvA1 TYR 457 HE2 0.14 -0.06 -0.14 -0.04 6.85 6.75 2ofvA1 ARG 458 H -0.74 0.22 0.16 -0.55 8.46 7.54 2ofvA1 ARG 458 HA -0.26 0.12 0.68 -0.75 4.34 4.13 2ofvA1 ARG 458 HB2 -0.07 -0.05 0.01 -0.04 1.90 1.75 2ofvA1 ARG 458 HB3 0.07 0.01 0.01 -0.04 1.80 1.85 2ofvA1 ARG 458 HG2 0.02 0.15 -0.49 -0.04 1.67 1.31 2ofvA1 ARG 458 HG3 0.07 -0.05 -0.07 -0.04 1.67 1.58 2ofvA1 ARG 458 HD2 0.07 -0.09 0.02 -0.04 3.22 3.18 2ofvA1 ARG 458 HD3 -0.05 0.11 0.12 -0.04 3.22 3.36 2ofvA1 MET 459 H -0.60 0.12 0.06 -0.55 8.47 7.50 2ofvA1 MET 459 HA -0.18 -0.02 0.39 -0.75 4.52 3.95 2ofvA1 MET 459 HB2 -0.75 -0.01 0.11 -0.04 2.15 1.46 2ofvA1 MET 459 HB3 -0.12 0.16 -0.11 -0.04 2.03 1.93 2ofvA1 MET 459 HG2 -0.34 0.00 0.11 -0.04 2.63 2.36 2ofvA1 MET 459 HG3 -1.32 0.02 0.06 -0.04 2.56 1.27 2ofvA1 MET 459 HE3 -0.86 0.03 0.03 -0.04 2.10 1.26 2ofvA1 VAL 460 H -0.03 0.03 0.15 -0.55 8.24 7.85 2ofvA1 VAL 460 HA -0.04 0.07 0.43 -0.75 4.13 3.84 2ofvA1 VAL 460 HB -0.03 -0.00 -0.01 -0.04 2.12 2.04 2ofvA1 VAL 460 HG13 -0.07 0.02 0.03 -0.04 0.97 0.91 2ofvA1 VAL 460 HG23 0.05 -0.00 0.06 -0.04 0.95 1.01 2ofvA1 ARG 461 H -0.46 0.05 0.11 -0.55 8.46 7.61 2ofvA1 ARG 461 HA -0.46 0.11 0.42 -0.75 4.34 3.66 2ofvA1 ARG 461 HB2 -1.91 -0.03 0.09 -0.04 1.90 0.02 2ofvA1 ARG 461 HB3 -0.51 -0.07 0.11 -0.04 1.80 1.29 2ofvA1 ARG 461 HG2 -0.21 0.23 -0.21 -0.04 1.67 1.44 2ofvA1 ARG 461 HG3 -0.27 -0.04 -0.03 -0.04 1.67 1.28 2ofvA1 ARG 461 HD2 -0.06 0.17 -0.23 -0.04 3.22 3.06 2ofvA1 ARG 461 HD3 -0.20 -0.09 -0.04 -0.04 3.22 2.85 2ofvA1 PRO 462 HA -0.05 0.01 0.44 -0.51 4.44 4.34 2ofvA1 PRO 462 HB2 -0.01 -0.02 -0.08 -0.04 2.28 2.12 2ofvA1 PRO 462 HB3 -0.01 0.08 0.04 -0.04 2.02 2.08 2ofvA1 PRO 462 HG2 0.01 0.00 0.04 -0.04 2.03 2.05 2ofvA1 PRO 462 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2ofvA1 PRO 462 HD2 0.02 -0.00 0.15 -0.04 3.68 3.81 2ofvA1 PRO 462 HD3 0.04 0.31 0.21 -0.04 3.65 4.17 2ofvA1 ASP 463 H -0.03 0.10 0.16 -0.55 8.40 8.09 2ofvA1 ASP 463 HA -0.03 0.03 0.50 -0.75 4.63 4.37 2ofvA1 ASP 463 HB2 -0.01 0.05 -0.02 -0.04 2.71 2.68 2ofvA1 ASP 463 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 2ofvA1 ASN 464 H -0.01 0.10 0.13 -0.55 8.53 8.21 2ofvA1 ASN 464 HA 0.01 -0.05 0.28 -0.75 4.76 4.24 2ofvA1 ASN 464 HB2 0.03 0.28 0.20 -0.04 2.88 3.34 2ofvA1 ASN 464 HB3 0.03 -0.06 0.15 -0.04 2.79 2.88 2ofvA1 ASN 464 HD21 -0.01 -0.06 -0.10 -0.04 7.03 6.82 2ofvA1 ASN 464 HD22 0.02 0.15 -0.09 -0.04 7.74 7.78 2ofvA1 CYS 465 H -0.02 0.44 -0.49 -0.55 8.50 7.89 2ofvA1 CYS 465 HA 0.01 0.17 0.75 -0.75 4.58 4.75 2ofvA1 CYS 465 HB2 -0.01 0.02 -0.10 -0.04 2.97 2.85 2ofvA1 CYS 465 HB3 -0.04 0.13 0.03 -0.04 2.97 3.05 2ofvA1 PRO 466 HA 0.07 0.06 0.42 -0.51 4.44 4.49 2ofvA1 PRO 466 HB2 0.21 -0.22 0.08 -0.04 2.28 2.30 2ofvA1 PRO 466 HB3 0.17 0.06 0.12 -0.04 2.02 2.34 2ofvA1 PRO 466 HG2 0.19 0.05 0.09 -0.04 2.03 2.32 2ofvA1 PRO 466 HG3 0.14 0.10 0.08 -0.04 2.03 2.31 2ofvA1 PRO 466 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 2ofvA1 PRO 466 HD3 0.04 0.40 0.33 -0.04 3.65 4.39 2ofvA1 GLU 467 H 0.06 0.18 0.20 -0.55 8.60 8.49 2ofvA1 GLU 467 HA 0.10 0.13 0.39 -0.75 4.29 4.16 2ofvA1 GLU 467 HB2 0.03 0.06 0.15 -0.04 2.09 2.30 2ofvA1 GLU 467 HB3 0.05 -0.03 0.12 -0.04 1.99 2.09 2ofvA1 GLU 467 HG2 0.04 0.03 -0.00 -0.04 2.34 2.37 2ofvA1 GLU 467 HG3 0.07 -0.01 -0.16 -0.04 2.34 2.20 2ofvA1 GLU 468 H 0.11 0.06 -0.26 -0.55 8.60 7.96 2ofvA1 GLU 468 HA 0.05 0.10 0.39 -0.75 4.29 4.08 2ofvA1 GLU 468 HB2 0.22 0.01 0.01 -0.04 2.09 2.29 2ofvA1 GLU 468 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 2ofvA1 GLU 468 HG2 -0.08 0.09 0.03 -0.04 2.34 2.34 2ofvA1 GLU 468 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 2ofvA1 LEU 469 H 0.20 0.15 -0.23 -0.55 8.37 7.94 2ofvA1 LEU 469 HA 0.05 0.07 0.43 -0.75 4.35 4.15 2ofvA1 LEU 469 HB2 -0.21 -0.03 0.09 -0.04 1.64 1.45 2ofvA1 LEU 469 HB3 -0.02 0.14 0.07 -0.04 1.64 1.79 2ofvA1 LEU 469 HG -0.13 0.00 -0.17 -0.04 1.64 1.30 2ofvA1 LEU 469 HD13 -0.34 -0.01 0.03 -0.04 0.93 0.57 2ofvA1 LEU 469 HD23 -0.21 0.01 0.00 -0.04 0.89 0.66 2ofvA1 TYR 470 H 0.13 0.46 -0.24 -0.55 8.29 8.09 2ofvA1 TYR 470 HA -0.16 0.04 0.35 -0.75 4.56 4.03 2ofvA1 TYR 470 HB2 -0.04 0.06 0.00 -0.04 3.06 3.04 2ofvA1 TYR 470 HB3 -0.04 0.10 0.09 -0.04 2.98 3.09 2ofvA1 TYR 470 HD2 -0.05 0.00 -0.05 -0.04 7.15 7.02 2ofvA1 TYR 470 HE2 0.07 0.09 -0.14 -0.04 6.85 6.83 2ofvA1 GLN 471 H -0.00 0.46 -0.25 -0.55 8.47 8.13 2ofvA1 GLN 471 HA -0.28 0.05 0.51 -0.75 4.36 3.89 2ofvA1 GLN 471 HB2 -0.03 0.12 0.12 -0.04 2.15 2.33 2ofvA1 GLN 471 HB3 -0.08 -0.03 0.01 -0.04 2.02 1.88 2ofvA1 GLN 471 HG2 0.03 0.16 0.04 -0.04 2.40 2.58 2ofvA1 GLN 471 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.30 2ofvA1 GLN 471 HE21 0.05 0.01 -0.03 -0.04 6.97 6.95 2ofvA1 GLN 471 HE22 0.09 -0.01 -0.03 -0.04 7.69 7.70 2ofvA1 LEU 472 H -0.10 0.37 -0.32 -0.55 8.37 7.77 2ofvA1 LEU 472 HA -0.09 0.01 0.39 -0.75 4.35 3.90 2ofvA1 LEU 472 HB2 0.00 0.03 0.14 -0.04 1.64 1.77 2ofvA1 LEU 472 HB3 -0.12 0.21 0.15 -0.04 1.64 1.84 2ofvA1 LEU 472 HG -0.05 -0.03 -0.11 -0.04 1.64 1.41 2ofvA1 LEU 472 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 2ofvA1 LEU 472 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2ofvA1 MET 473 H -0.42 0.36 -0.25 -0.55 8.47 7.61 2ofvA1 MET 473 HA -0.83 -0.00 0.43 -0.75 4.52 3.36 2ofvA1 MET 473 HB2 -0.94 0.20 0.14 -0.04 2.15 1.51 2ofvA1 MET 473 HB3 -1.92 -0.02 -0.02 -0.04 2.03 0.03 2ofvA1 MET 473 HG2 -0.39 0.00 0.02 -0.04 2.63 2.23 2ofvA1 MET 473 HG3 -0.32 0.16 0.01 -0.04 2.56 2.37 2ofvA1 MET 473 HE3 -0.05 -0.03 -0.25 -0.04 2.10 1.73 2ofvA1 ARG 474 H -0.74 0.49 -0.16 -0.55 8.46 7.50 2ofvA1 ARG 474 HA -0.46 0.03 0.31 -0.75 4.34 3.46 2ofvA1 ARG 474 HB2 -0.37 0.08 0.15 -0.04 1.90 1.71 2ofvA1 ARG 474 HB3 -0.23 -0.04 0.00 -0.04 1.80 1.49 2ofvA1 ARG 474 HG2 -1.16 0.22 0.06 -0.04 1.67 0.75 2ofvA1 ARG 474 HG3 -0.46 -0.07 -0.02 -0.04 1.67 1.08 2ofvA1 ARG 474 HD2 -0.07 -0.03 -0.06 -0.04 3.22 3.02 2ofvA1 ARG 474 HD3 -0.18 0.05 -0.06 -0.04 3.22 2.98 2ofvA1 LEU 475 H -0.34 0.38 -0.46 -0.55 8.37 7.40 2ofvA1 LEU 475 HA -0.14 0.02 0.42 -0.75 4.35 3.89 2ofvA1 LEU 475 HB2 -0.15 0.18 0.15 -0.04 1.64 1.78 2ofvA1 LEU 475 HB3 -0.13 -0.05 0.04 -0.04 1.64 1.47 2ofvA1 LEU 475 HG -0.12 0.23 0.03 -0.04 1.64 1.74 2ofvA1 LEU 475 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 2ofvA1 LEU 475 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 2ofvA1 CYS 476 H -0.44 0.36 -0.19 -0.55 8.50 7.68 2ofvA1 CYS 476 HA -0.12 -0.02 0.40 -0.75 4.58 4.08 2ofvA1 CYS 476 HB2 -0.81 0.21 0.23 -0.04 2.97 2.55 2ofvA1 CYS 476 HB3 -0.17 0.01 0.05 -0.04 2.97 2.82 2ofvA1 TRP 477 H -0.45 0.31 -0.41 -0.55 7.97 6.88 2ofvA1 TRP 477 HA -0.69 0.12 0.77 -0.75 4.62 4.07 2ofvA1 TRP 477 HB2 -0.47 0.02 0.04 -0.04 3.23 2.77 2ofvA1 TRP 477 HB3 -1.21 -0.03 0.12 -0.04 3.23 2.07 2ofvA1 TRP 477 HD1 -1.36 0.04 -0.20 -0.04 7.22 5.66 2ofvA1 TRP 477 HE1 -0.45 -0.13 -0.11 -0.04 10.20 9.47 2ofvA1 TRP 477 HE3 -0.35 0.02 -0.09 -0.04 7.59 7.13 2ofvA1 TRP 477 HZ2 -0.26 0.05 -0.36 -0.04 7.44 6.83 2ofvA1 TRP 477 HZ3 -0.17 0.15 -0.10 -0.04 7.13 6.97 2ofvA1 TRP 477 HH2 -0.14 0.01 -0.09 -0.04 7.19 6.92 2ofvA1 LYS 478 H 0.06 0.30 -0.54 -0.55 8.42 7.69 2ofvA1 LYS 478 HA 0.10 -0.00 0.43 -0.75 4.32 4.10 2ofvA1 LYS 478 HB2 0.05 0.10 -0.07 -0.04 1.87 1.91 2ofvA1 LYS 478 HB3 0.06 -0.19 -0.07 -0.04 1.79 1.55 2ofvA1 LYS 478 HG2 -0.03 0.16 0.07 -0.04 1.46 1.62 2ofvA1 LYS 478 HG3 -0.03 0.09 -0.02 -0.04 1.46 1.46 2ofvA1 LYS 478 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 2ofvA1 LYS 478 HD3 0.01 -0.10 0.01 -0.04 1.68 1.56 2ofvA1 LYS 478 HE2 0.06 -0.06 0.16 -0.04 2.99 3.11 2ofvA1 LYS 478 HE3 0.01 0.07 0.00 -0.04 2.99 3.04 2ofvA1 GLU 479 H 0.14 0.09 0.15 -0.55 8.60 8.44 2ofvA1 GLU 479 HA 0.23 0.10 0.38 -0.75 4.29 4.25 2ofvA1 GLU 479 HB2 0.12 0.07 0.16 -0.04 2.09 2.40 2ofvA1 GLU 479 HB3 0.08 -0.09 0.10 -0.04 1.99 2.04 2ofvA1 GLU 479 HG2 0.06 0.00 0.02 -0.04 2.34 2.38 2ofvA1 GLU 479 HG3 0.06 -0.06 -0.08 -0.04 2.34 2.21 2ofvA1 ARG 480 H 0.07 0.05 -0.13 -0.55 8.46 7.90 2ofvA1 ARG 480 HA 0.04 0.15 0.56 -0.75 4.34 4.33 2ofvA1 ARG 480 HB2 0.02 -0.01 0.10 -0.04 1.90 1.98 2ofvA1 ARG 480 HB3 0.02 -0.07 0.01 -0.04 1.80 1.71 2ofvA1 ARG 480 HG2 0.02 0.05 -0.00 -0.04 1.67 1.69 2ofvA1 ARG 480 HG3 0.03 -0.00 0.01 -0.04 1.67 1.67 2ofvA1 ARG 480 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2ofvA1 ARG 480 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 2ofvA1 PRO 481 HA 0.08 0.17 0.37 -0.51 4.44 4.55 2ofvA1 PRO 481 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 2ofvA1 PRO 481 HB3 0.02 -0.08 0.04 -0.04 2.02 1.96 2ofvA1 PRO 481 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2ofvA1 PRO 481 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 2ofvA1 PRO 481 HD2 0.01 0.02 0.22 -0.04 3.68 3.88 2ofvA1 PRO 481 HD3 0.02 0.33 0.36 -0.04 3.65 4.32 2ofvA1 GLU 482 H 0.01 0.08 -0.21 -0.55 8.60 7.93 2ofvA1 GLU 482 HA -0.00 0.07 0.38 -0.75 4.29 3.98 2ofvA1 GLU 482 HB2 -0.01 0.01 -0.07 -0.04 2.09 1.98 2ofvA1 GLU 482 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 2ofvA1 GLU 482 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2ofvA1 GLU 482 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 2ofvA1 ASP 483 H 0.01 0.26 -0.43 -0.55 8.40 7.69 2ofvA1 ASP 483 HA -0.03 0.05 0.50 -0.75 4.63 4.39 2ofvA1 ASP 483 HB2 0.02 0.12 0.03 -0.04 2.71 2.84 2ofvA1 ASP 483 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.70 2ofvA1 ARG 484 H 0.00 0.29 -0.31 -0.55 8.46 7.90 2ofvA1 ARG 484 HA -0.05 0.22 0.55 -0.75 4.34 4.30 2ofvA1 ARG 484 HB2 0.03 0.11 0.21 -0.04 1.90 2.21 2ofvA1 ARG 484 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.74 2ofvA1 ARG 484 HG2 0.10 0.21 0.13 -0.04 1.67 2.07 2ofvA1 ARG 484 HG3 0.04 0.12 0.05 -0.04 1.67 1.83 2ofvA1 ARG 484 HD2 0.28 0.30 -0.13 -0.04 3.22 3.63 2ofvA1 ARG 484 HD3 0.13 -0.01 -0.14 -0.04 3.22 3.16 2ofvA1 PRO 485 HA -0.17 0.07 0.45 -0.51 4.44 4.28 2ofvA1 PRO 485 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.24 2ofvA1 PRO 485 HB3 -0.30 0.04 0.09 -0.04 2.02 1.81 2ofvA1 PRO 485 HG2 -0.11 -0.02 -0.07 -0.04 2.03 1.79 2ofvA1 PRO 485 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.96 2ofvA1 PRO 485 HD2 -0.10 0.14 0.01 -0.04 3.68 3.69 2ofvA1 PRO 485 HD3 -0.12 0.18 0.07 -0.04 3.65 3.74 2ofvA1 THR 486 H -0.07 0.06 0.19 -0.55 8.28 7.91 2ofvA1 THR 486 HA -0.11 0.24 0.66 -0.75 4.39 4.43 2ofvA1 THR 486 HB 0.03 -0.05 0.18 -0.04 4.32 4.43 2ofvA1 THR 486 HG23 -0.02 0.06 0.04 -0.04 1.22 1.26 2ofvA1 PHE 487 H 0.07 0.23 0.16 -0.55 8.34 8.24 2ofvA1 PHE 487 HA -0.11 0.13 0.51 -0.75 4.62 4.40 2ofvA1 PHE 487 HB2 -0.04 0.02 0.02 -0.04 3.15 3.11 2ofvA1 PHE 487 HB3 -0.11 0.14 -0.08 -0.04 3.06 2.97 2ofvA1 PHE 487 HD2 -0.28 -0.00 0.01 -0.04 7.28 6.97 2ofvA1 PHE 487 HE2 -0.34 0.01 -0.04 -0.04 7.38 6.97 2ofvA1 PHE 487 HZ 0.07 0.07 -0.46 -0.04 7.32 6.96 2ofvA1 ASP 488 H 0.11 0.08 -0.12 -0.55 8.40 7.92 2ofvA1 ASP 488 HA 0.07 0.13 0.42 -0.75 4.63 4.49 2ofvA1 ASP 488 HB2 0.07 0.06 0.09 -0.04 2.71 2.90 2ofvA1 ASP 488 HB3 0.08 -0.04 0.05 -0.04 2.70 2.74 2ofvA1 TYR 489 H 0.14 0.04 -0.40 -0.55 8.29 7.52 2ofvA1 TYR 489 HA -0.01 0.10 0.44 -0.75 4.56 4.34 2ofvA1 TYR 489 HB2 -0.03 -0.05 0.11 -0.04 3.06 3.05 2ofvA1 TYR 489 HB3 -0.06 0.17 0.16 -0.04 2.98 3.21 2ofvA1 TYR 489 HD2 -0.04 0.01 -0.07 -0.04 7.15 7.01 2ofvA1 TYR 489 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 2ofvA1 LEU 490 H 0.09 0.47 -0.07 -0.55 8.37 8.33 2ofvA1 LEU 490 HA -0.03 0.03 0.34 -0.75 4.35 3.93 2ofvA1 LEU 490 HB2 -0.04 0.02 0.13 -0.04 1.64 1.71 2ofvA1 LEU 490 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 2ofvA1 LEU 490 HG 0.00 0.09 -0.03 -0.04 1.64 1.65 2ofvA1 LEU 490 HD13 -0.27 -0.01 -0.09 -0.04 0.93 0.52 2ofvA1 LEU 490 HD23 0.11 0.00 -0.03 -0.04 0.89 0.94 2ofvA1 ARG 491 H 0.01 0.55 -0.31 -0.55 8.46 8.16 2ofvA1 ARG 491 HA 0.01 0.01 0.40 -0.75 4.34 4.01 2ofvA1 ARG 491 HB2 0.01 0.03 -0.13 -0.04 1.90 1.77 2ofvA1 ARG 491 HB3 0.01 0.07 0.07 -0.04 1.80 1.91 2ofvA1 ARG 491 HG2 0.01 -0.04 -0.22 -0.04 1.67 1.38 2ofvA1 ARG 491 HG3 0.02 0.09 0.01 -0.04 1.67 1.74 2ofvA1 ARG 491 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2ofvA1 ARG 491 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 2ofvA1 SER 492 H -0.06 0.41 -0.22 -0.55 8.46 8.04 2ofvA1 SER 492 HA -0.04 -0.01 0.33 -0.75 4.49 4.01 2ofvA1 SER 492 HB2 -0.05 0.06 0.17 -0.04 3.95 4.08 2ofvA1 SER 492 HB3 -0.21 0.12 0.19 -0.04 3.93 3.99 2ofvA1 VAL 493 H -0.28 0.53 -0.15 -0.55 8.24 7.79 2ofvA1 VAL 493 HA -0.15 0.04 0.34 -0.75 4.13 3.61 2ofvA1 VAL 493 HB -0.19 0.06 0.08 -0.04 2.12 2.02 2ofvA1 VAL 493 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.77 2ofvA1 VAL 493 HG23 -0.63 0.01 -0.03 -0.04 0.95 0.27 2ofvA1 LEU 494 H -0.02 0.57 -0.10 -0.55 8.37 8.27 2ofvA1 LEU 494 HA 0.06 -0.01 0.44 -0.75 4.35 4.09 2ofvA1 LEU 494 HB2 0.04 0.06 0.17 -0.04 1.64 1.87 2ofvA1 LEU 494 HB3 0.02 0.01 -0.00 -0.04 1.64 1.62 2ofvA1 LEU 494 HG 0.05 0.08 0.07 -0.04 1.64 1.80 2ofvA1 LEU 494 HD13 0.26 -0.05 -0.25 -0.04 0.93 0.85 2ofvA1 LEU 494 HD23 -0.09 -0.02 -0.00 -0.04 0.89 0.74 2ofvA1 GLU 495 H 0.01 0.79 -0.00 -0.55 8.60 8.84 2ofvA1 GLU 495 HA 0.04 0.01 0.60 -0.75 4.29 4.18 2ofvA1 GLU 495 HB2 0.00 0.09 0.05 -0.04 2.09 2.20 2ofvA1 GLU 495 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 2ofvA1 GLU 495 HG2 0.03 -0.09 0.05 -0.04 2.34 2.29 2ofvA1 GLU 495 HG3 0.01 0.36 0.07 -0.04 2.34 2.75 2ofvA1 ASP 496 H -0.01 0.43 -0.39 -0.55 8.40 7.88 2ofvA1 ASP 496 HA 0.01 0.09 0.74 -0.75 4.63 4.71 2ofvA1 ASP 496 HB2 -0.06 0.20 0.10 -0.04 2.71 2.91 2ofvA1 ASP 496 HB3 -0.05 -0.08 0.15 -0.04 2.70 2.68 2ofvA1 PHE 497 H 0.05 0.34 -0.51 -0.55 8.34 7.67 2ofvA1 PHE 497 HA -0.22 0.08 0.44 -0.75 4.62 4.16 2ofvA1 PHE 497 HB2 -0.29 0.18 0.23 -0.04 3.15 3.23 2ofvA1 PHE 497 HB3 -0.79 -0.09 0.04 -0.04 3.06 2.18 2ofvA1 PHE 497 HD2 -1.13 0.04 -0.17 -0.04 7.28 5.97 2ofvA1 PHE 497 HE2 -0.15 -0.02 -0.12 -0.04 7.38 7.06 2ofvA1 PHE 497 HZ -0.09 -0.24 -0.11 -0.04 7.32 6.83 2ofvA1 PHE 498 H 0.03 0.16 -0.24 -0.55 8.34 7.74 2ofvA1 PHE 498 HA -0.04 0.21 0.68 -0.75 4.62 4.72 2ofvA1 PHE 498 HB2 0.07 0.03 0.04 -0.04 3.15 3.24 2ofvA1 PHE 498 HB3 0.05 -0.01 0.04 -0.04 3.06 3.10 2ofvA1 PHE 498 HD2 0.12 0.05 -0.02 -0.04 7.28 7.39 2ofvA1 PHE 498 HE2 0.15 0.02 -0.02 -0.04 7.38 7.49 2ofvA1 PHE 498 HZ 0.03 -0.00 -0.19 -0.04 7.32 7.12