============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 4 1.000 -50.442 0.675 -19.589 -99.200 -91.000 TRP 6 1.040 -46.869 2.971 -24.638 -99.200 -91.000 TRP6 6 1.020 -44.865 2.688 -23.413 -99.200 -91.000 PHE 15 1.000 -35.467 10.190 -36.998 -99.200 -91.000 HIS 16 0.900 -37.703 13.823 -34.873 -99.200 -91.000 PHE 23 1.000 -28.454 8.903 -27.394 -99.200 -91.000 TYR 27 0.840 -29.166 9.486 -22.530 -99.200 -91.000 PHE 46 1.000 -39.017 12.154 -43.430 -99.200 -91.000 HIS 52 0.900 -42.035 0.529 -50.931 -99.200 -91.000 PHE 54 1.000 -49.643 5.020 -52.446 -99.200 -91.000 PHE 55 1.000 -44.113 12.597 -46.350 -99.200 -91.000 HIS 65 0.900 -57.328 5.566 -36.862 -99.200 -91.000 TYR 81 0.840 -56.473 3.101 -58.135 -99.200 -91.000 PHE 83 1.000 -52.973 3.308 -55.347 -99.200 -91.000 PHE 88 1.000 -54.385 12.839 -54.048 -99.200 -91.000 HIS 89 0.900 -56.058 18.610 -56.189 -99.200 -91.000 TRP 91 1.040 -58.487 15.355 -54.183 -99.200 -91.000 TRP6 91 1.020 -58.422 15.610 -51.832 -99.200 -91.000 PHE 97 1.000 -60.194 3.449 -54.236 -99.200 -91.000 TYR 99 0.840 -54.271 8.500 -45.737 -99.200 -91.000 TYR 106 0.840 -48.550 -0.711 -39.330 -99.200 -91.000 TYR 109 0.840 -44.980 -5.947 -47.640 -99.200 -91.000 TRP 125 1.040 -34.422 -1.399 -41.147 -99.200 -91.000 TRP6 125 1.020 -35.516 -3.451 -40.708 -99.200 -91.000 TRP 139 1.040 -35.158 4.609 -25.665 -99.200 -91.000 TRP6 139 1.020 -34.596 6.496 -24.333 -99.200 -91.000 HIS 142 0.900 -33.255 -1.586 -21.676 -99.200 -91.000 TYR 176 0.840 -36.418 3.814 -34.875 -99.200 -91.000 PHE 182 1.000 -47.561 1.371 -30.495 -99.200 -91.000 TYR 188 0.840 -55.945 7.510 -32.188 -99.200 -91.000 PHE 199 1.000 -53.062 12.534 -24.754 -99.200 -91.000 PHE 206 1.000 -59.343 1.819 -26.660 -99.200 -91.000 TYR 212 0.840 -58.877 6.169 -21.498 -99.200 -91.000 HIS 228 0.900 -59.042 16.164 -21.127 -99.200 -91.000 PHE 232 1.000 -46.826 12.784 -18.504 -99.200 -91.000 TRP 233 1.040 -46.304 6.231 -14.715 -99.200 -91.000 TRP6 233 1.020 -44.572 5.040 -13.637 -99.200 -91.000 HIS 238 0.900 -31.853 3.422 -21.849 -99.200 -91.000 HIS 246 0.900 -38.643 -3.088 -10.904 -99.200 -91.000 TYR 252 0.840 -46.145 1.718 -8.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hb0B1 GLU 268 HA -0.05 0.32 0.37 -0.75 4.29 4.17 3hb0B1 GLU 268 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 3hb0B1 GLU 268 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.03 3hb0B1 GLU 268 HG2 -0.04 -0.05 -0.15 -0.04 2.34 2.05 3hb0B1 GLU 268 HG3 -0.11 0.03 -0.43 -0.04 2.34 1.78 3hb0B1 ARG 269 H -0.12 0.27 0.27 -0.55 8.46 8.33 3hb0B1 ARG 269 HA -0.35 0.09 1.07 -0.75 4.34 4.39 3hb0B1 ARG 269 HB2 -0.65 -0.03 0.04 -0.04 1.90 1.22 3hb0B1 ARG 269 HB3 -0.29 -0.01 0.05 -0.04 1.80 1.52 3hb0B1 ARG 269 HG2 -0.10 0.01 0.01 -0.04 1.67 1.55 3hb0B1 ARG 269 HG3 -0.15 -0.08 0.02 -0.04 1.67 1.42 3hb0B1 ARG 269 HD2 0.01 0.07 -0.05 -0.04 3.22 3.20 3hb0B1 ARG 269 HD3 -0.31 -0.05 -0.07 -0.04 3.22 2.75 3hb0B1 VAL 270 H -0.62 0.59 0.29 -0.55 8.24 7.96 3hb0B1 VAL 270 HA -0.30 0.14 1.03 -0.75 4.13 4.24 3hb0B1 VAL 270 HB -0.81 -0.03 0.04 -0.04 2.12 1.27 3hb0B1 VAL 270 HG13 -0.37 -0.01 -0.27 -0.04 0.97 0.27 3hb0B1 VAL 270 HG23 -0.81 0.01 -0.19 -0.04 0.95 -0.08 3hb0B1 PHE 271 H 0.17 0.62 0.32 -0.55 8.34 8.89 3hb0B1 PHE 271 HA -0.21 0.24 0.93 -0.75 4.62 4.83 3hb0B1 PHE 271 HB2 0.15 0.01 0.21 -0.04 3.15 3.48 3hb0B1 PHE 271 HB3 -0.44 -0.08 0.00 -0.04 3.06 2.50 3hb0B1 PHE 271 HD2 -0.24 0.03 -0.04 -0.04 7.28 6.99 3hb0B1 PHE 271 HE2 -0.21 0.00 -0.07 -0.04 7.38 7.07 3hb0B1 PHE 271 HZ -0.14 0.22 -0.07 -0.04 7.32 7.29 3hb0B1 VAL 272 H -0.13 0.90 0.34 -0.55 8.24 8.80 3hb0B1 VAL 272 HA 0.15 0.17 0.84 -0.75 4.13 4.54 3hb0B1 VAL 272 HB -0.24 -0.09 0.14 -0.04 2.12 1.88 3hb0B1 VAL 272 HG13 -0.09 -0.03 -0.19 -0.04 0.97 0.62 3hb0B1 VAL 272 HG23 -0.13 0.06 -0.21 -0.04 0.95 0.63 3hb0B1 TRP 273 H 0.56 0.70 0.31 -0.55 7.97 8.99 3hb0B1 TRP 273 HA 0.15 0.13 0.77 -0.75 4.62 4.92 3hb0B1 TRP 273 HB2 0.27 0.01 0.10 -0.04 3.23 3.57 3hb0B1 TRP 273 HB3 0.19 0.06 0.06 -0.04 3.23 3.50 3hb0B1 TRP 273 HD1 0.25 0.16 0.07 -0.04 7.22 7.66 3hb0B1 TRP 273 HE1 -0.06 0.07 -0.03 -0.04 10.20 10.14 3hb0B1 TRP 273 HE3 0.12 -0.03 -0.04 -0.04 7.59 7.60 3hb0B1 TRP 273 HZ2 -0.27 0.07 -0.16 -0.04 7.44 7.03 3hb0B1 TRP 273 HZ3 0.03 -0.03 -0.09 -0.04 7.13 6.99 3hb0B1 TRP 273 HH2 -0.12 -0.01 -0.07 -0.04 7.19 6.95 3hb0B1 ASP 274 H 0.38 0.31 0.36 -0.55 8.40 8.89 3hb0B1 ASP 274 HA 0.23 0.38 0.88 -0.75 4.63 5.36 3hb0B1 ASP 274 HB2 0.26 0.04 0.22 -0.04 2.71 3.18 3hb0B1 ASP 274 HB3 0.27 -0.02 0.22 -0.04 2.70 3.13 3hb0B1 LEU 275 H 0.12 0.05 0.14 -0.55 8.37 8.13 3hb0B1 LEU 275 HA 0.10 0.26 0.78 -0.75 4.35 4.74 3hb0B1 LEU 275 HB2 -0.02 0.15 -0.05 -0.04 1.64 1.68 3hb0B1 LEU 275 HB3 0.00 -0.20 0.18 -0.04 1.64 1.58 3hb0B1 LEU 275 HG -0.12 -0.11 -0.26 -0.04 1.64 1.11 3hb0B1 LEU 275 HD13 -0.08 0.03 -0.12 -0.04 0.93 0.72 3hb0B1 LEU 275 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66 3hb0B1 ASP 276 H 0.03 0.06 0.14 -0.55 8.40 8.08 3hb0B1 ASP 276 HA -0.08 0.02 0.43 -0.75 4.63 4.25 3hb0B1 ASP 276 HB2 0.08 0.01 0.15 -0.04 2.71 2.91 3hb0B1 ASP 276 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 3hb0B1 GLU 277 H -0.12 0.37 0.29 -0.55 8.60 8.60 3hb0B1 GLU 277 HA -0.22 0.11 0.36 -0.75 4.29 3.78 3hb0B1 GLU 277 HB2 0.08 0.07 -0.20 -0.04 2.09 1.99 3hb0B1 GLU 277 HB3 0.11 0.12 0.21 -0.04 1.99 2.38 3hb0B1 GLU 277 HG2 0.05 0.04 -0.00 -0.04 2.34 2.39 3hb0B1 GLU 277 HG3 -0.06 0.07 0.07 -0.04 2.34 2.38 3hb0B1 THR 278 H 0.17 0.14 -0.38 -0.55 8.28 7.66 3hb0B1 THR 278 HA 0.46 0.20 0.72 -0.75 4.39 5.01 3hb0B1 THR 278 HB 0.30 0.04 -0.23 -0.04 4.32 4.40 3hb0B1 THR 278 HG23 0.45 0.02 -0.19 -0.04 1.22 1.46 3hb0B1 ILE 279 H 0.26 0.36 0.19 -0.55 8.25 8.51 3hb0B1 ILE 279 HA 0.31 0.15 0.62 -0.75 4.18 4.51 3hb0B1 ILE 279 HB 0.11 -0.06 0.17 -0.04 1.89 2.07 3hb0B1 ILE 279 HG12 -0.30 0.02 -0.01 -0.04 1.49 1.16 3hb0B1 ILE 279 HG13 0.40 0.02 0.03 -0.04 1.21 1.62 3hb0B1 ILE 279 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 3hb0B1 ILE 279 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 3hb0B1 ILE 280 H 0.03 0.28 0.12 -0.55 8.25 8.14 3hb0B1 ILE 280 HA -0.10 0.30 0.85 -0.75 4.18 4.48 3hb0B1 ILE 280 HB -0.62 0.04 -0.06 -0.04 1.89 1.20 3hb0B1 ILE 280 HG12 -0.20 0.03 -0.31 -0.04 1.49 0.97 3hb0B1 ILE 280 HG13 -0.28 -0.25 -0.41 -0.04 1.21 0.23 3hb0B1 ILE 280 HG23 -0.22 0.04 -0.23 -0.04 0.93 0.48 3hb0B1 ILE 280 HD13 -0.57 0.02 -0.20 -0.04 0.88 0.10 3hb0B1 ILE 281 H -0.24 0.36 0.04 -0.55 8.25 7.86 3hb0B1 ILE 281 HA -0.48 0.03 0.83 -0.75 4.18 3.79 3hb0B1 ILE 281 HB -0.50 0.05 0.10 -0.04 1.89 1.50 3hb0B1 ILE 281 HG12 -2.14 0.02 -0.33 -0.04 1.49 -1.00 3hb0B1 ILE 281 HG13 -1.00 0.09 -0.08 -0.04 1.21 0.18 3hb0B1 ILE 281 HG23 -0.72 -0.00 -0.18 -0.04 0.93 -0.01 3hb0B1 ILE 281 HD13 -1.14 0.01 -0.06 -0.04 0.88 -0.35 3hb0B1 PHE 282 H -0.15 -0.08 0.06 -0.55 8.34 7.62 3hb0B1 PHE 282 HA -0.07 0.27 0.56 -0.75 4.62 4.63 3hb0B1 PHE 282 HB2 -0.14 0.19 -0.07 -0.04 3.15 3.09 3hb0B1 PHE 282 HB3 -0.33 -0.13 -0.04 -0.04 3.06 2.52 3hb0B1 PHE 282 HD2 -0.25 -0.02 -0.01 -0.04 7.28 6.95 3hb0B1 PHE 282 HE2 0.13 0.09 -0.01 -0.04 7.38 7.55 3hb0B1 PHE 282 HZ 0.23 0.03 -0.00 -0.04 7.32 7.54 3hb0B1 HIS 283 H -0.23 0.12 0.15 -0.55 8.41 7.91 3hb0B1 HIS 283 HA -0.63 0.20 0.49 -0.75 4.63 3.94 3hb0B1 HIS 283 HB2 -0.09 -0.06 0.13 -0.04 3.26 3.20 3hb0B1 HIS 283 HB3 -0.12 0.09 -0.00 -0.04 3.20 3.13 3hb0B1 HIS 283 HD2 0.03 0.00 0.00 -0.04 6.97 6.96 3hb0B1 HIS 283 HE1 0.31 0.07 -0.02 -0.04 7.75 8.06 3hb0B1 SER 284 H -0.05 0.05 -0.08 -0.55 8.46 7.83 3hb0B1 SER 284 HA 0.03 0.10 0.38 -0.75 4.49 4.25 3hb0B1 SER 284 HB2 0.16 -0.03 0.03 -0.04 3.95 4.07 3hb0B1 SER 284 HB3 0.06 0.11 0.06 -0.04 3.93 4.11 3hb0B1 LEU 285 H -0.12 0.22 -0.79 -0.55 8.37 7.13 3hb0B1 LEU 285 HA 0.03 0.02 0.39 -0.75 4.35 4.03 3hb0B1 LEU 285 HB2 -0.10 0.31 0.10 -0.04 1.64 1.91 3hb0B1 LEU 285 HB3 -0.02 0.19 -0.02 -0.04 1.64 1.75 3hb0B1 LEU 285 HG -0.23 -0.21 -0.23 -0.04 1.64 0.93 3hb0B1 LEU 285 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.83 3hb0B1 LEU 285 HD23 -0.22 0.01 -0.07 -0.04 0.89 0.56 3hb0B1 LEU 286 H -0.13 0.23 -0.15 -0.55 8.37 7.77 3hb0B1 LEU 286 HA -0.03 0.13 0.53 -0.75 4.35 4.23 3hb0B1 LEU 286 HB2 -0.14 0.08 0.21 -0.04 1.64 1.75 3hb0B1 LEU 286 HB3 -0.07 0.03 0.03 -0.04 1.64 1.58 3hb0B1 LEU 286 HG -0.26 0.01 0.02 -0.04 1.64 1.38 3hb0B1 LEU 286 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 3hb0B1 LEU 286 HD23 0.00 0.03 -0.17 -0.04 0.89 0.71 3hb0B1 THR 287 H -0.03 0.30 0.01 -0.55 8.28 8.01 3hb0B1 THR 287 HA -0.01 0.19 0.48 -0.75 4.39 4.29 3hb0B1 THR 287 HB -0.00 0.07 0.13 -0.04 4.32 4.48 3hb0B1 THR 287 HG23 -0.04 0.07 0.01 -0.04 1.22 1.22 3hb0B1 GLY 288 H 0.03 0.20 -0.68 -0.55 8.43 7.43 3hb0B1 GLY 288 HA2 0.06 0.01 0.28 -0.51 4.01 3.85 3hb0B1 GLY 288 HA3 0.03 0.18 0.46 -0.51 4.01 4.17 3hb0B1 THR 289 H 0.06 0.05 -0.45 -0.55 8.28 7.38 3hb0B1 THR 289 HA 0.03 0.15 0.41 -0.75 4.39 4.23 3hb0B1 THR 289 HB 0.05 0.06 0.06 -0.04 4.32 4.44 3hb0B1 THR 289 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 3hb0B1 PHE 290 H 0.22 0.35 -0.17 -0.55 8.34 8.19 3hb0B1 PHE 290 HA 0.21 0.10 0.37 -0.75 4.62 4.55 3hb0B1 PHE 290 HB2 0.03 -0.16 -0.17 -0.04 3.15 2.81 3hb0B1 PHE 290 HB3 0.04 0.02 -0.13 -0.04 3.06 2.94 3hb0B1 PHE 290 HD2 0.05 -0.04 -0.18 -0.04 7.28 7.07 3hb0B1 PHE 290 HE2 -0.17 0.06 -0.14 -0.04 7.38 7.09 3hb0B1 PHE 290 HZ -0.06 0.15 -0.04 -0.04 7.32 7.33 3hb0B1 ALA 291 H 0.20 0.11 -0.21 -0.55 8.40 7.95 3hb0B1 ALA 291 HA -0.00 0.00 0.25 -0.75 4.34 3.84 3hb0B1 ALA 291 HB3 0.09 0.08 -0.11 -0.04 1.41 1.43 3hb0B1 SER 292 H 0.01 0.33 -0.24 -0.55 8.46 8.01 3hb0B1 SER 292 HA -0.02 0.08 0.48 -0.75 4.49 4.28 3hb0B1 SER 292 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 3hb0B1 SER 292 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 3hb0B1 ARG 293 H -0.09 0.44 -0.09 -0.55 8.46 8.17 3hb0B1 ARG 293 HA -0.17 0.06 0.49 -0.75 4.34 3.96 3hb0B1 ARG 293 HB2 -0.26 0.05 0.21 -0.04 1.90 1.86 3hb0B1 ARG 293 HB3 -0.53 -0.05 0.05 -0.04 1.80 1.23 3hb0B1 ARG 293 HG2 -0.11 -0.02 0.08 -0.04 1.67 1.58 3hb0B1 ARG 293 HG3 -0.06 0.04 0.14 -0.04 1.67 1.75 3hb0B1 ARG 293 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 3hb0B1 ARG 293 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.10 3hb0B1 TYR 294 H -0.21 0.50 -0.13 -0.55 8.29 7.91 3hb0B1 TYR 294 HA -0.08 0.19 0.87 -0.75 4.56 4.79 3hb0B1 TYR 294 HB2 -0.62 0.01 0.02 -0.04 3.06 2.43 3hb0B1 TYR 294 HB3 -0.12 0.02 0.14 -0.04 2.98 2.98 3hb0B1 TYR 294 HD2 -0.43 0.10 0.04 -0.04 7.15 6.83 3hb0B1 TYR 294 HE2 0.23 -0.11 0.03 -0.04 6.85 6.96 3hb0B1 GLY 295 H -0.06 0.25 -0.47 -0.55 8.43 7.60 3hb0B1 GLY 295 HA2 -0.01 0.04 0.36 -0.51 4.01 3.88 3hb0B1 GLY 295 HA3 0.00 -0.02 0.36 -0.51 4.01 3.85 3hb0B1 LYS 296 H -0.02 0.42 0.07 -0.55 8.42 8.33 3hb0B1 LYS 296 HA 0.05 0.23 0.87 -0.75 4.32 4.72 3hb0B1 LYS 296 HB2 0.02 -0.06 -0.07 -0.04 1.87 1.72 3hb0B1 LYS 296 HB3 0.16 -0.10 -0.02 -0.04 1.79 1.78 3hb0B1 LYS 296 HG2 0.29 0.09 0.00 -0.04 1.46 1.80 3hb0B1 LYS 296 HG3 0.13 -0.06 0.09 -0.04 1.46 1.57 3hb0B1 LYS 296 HD2 0.06 0.14 -0.29 -0.04 1.69 1.56 3hb0B1 LYS 296 HD3 0.02 -0.03 -0.28 -0.04 1.68 1.35 3hb0B1 LYS 296 HE2 0.10 0.00 0.01 -0.04 2.99 3.06 3hb0B1 LYS 296 HE3 0.16 0.09 0.06 -0.04 2.99 3.26 3hb0B1 ASP 297 H 0.07 0.17 0.13 -0.55 8.40 8.23 3hb0B1 ASP 297 HA 0.04 0.13 0.54 -0.75 4.63 4.58 3hb0B1 ASP 297 HB2 0.04 0.15 0.15 -0.04 2.71 3.01 3hb0B1 ASP 297 HB3 0.05 -0.04 0.21 -0.04 2.70 2.88 3hb0B1 THR 298 H 0.04 0.27 0.22 -0.55 8.28 8.27 3hb0B1 THR 298 HA 0.07 0.03 0.36 -0.75 4.39 4.10 3hb0B1 THR 298 HB 0.03 0.04 0.04 -0.04 4.32 4.40 3hb0B1 THR 298 HG23 0.03 0.04 0.07 -0.04 1.22 1.32 3hb0B1 THR 299 H 0.03 0.13 -0.07 -0.55 8.28 7.83 3hb0B1 THR 299 HA 0.03 0.12 0.46 -0.75 4.39 4.25 3hb0B1 THR 299 HB 0.02 -0.02 0.06 -0.04 4.32 4.35 3hb0B1 THR 299 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 3hb0B1 THR 300 H 0.04 0.10 -0.24 -0.55 8.28 7.63 3hb0B1 THR 300 HA 0.03 0.08 0.45 -0.75 4.39 4.20 3hb0B1 THR 300 HB 0.06 0.10 0.10 -0.04 4.32 4.53 3hb0B1 THR 300 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 3hb0B1 SER 301 H 0.07 0.47 -0.16 -0.55 8.46 8.29 3hb0B1 SER 301 HA 0.06 0.02 0.38 -0.75 4.49 4.19 3hb0B1 SER 301 HB2 0.10 0.15 0.17 -0.04 3.95 4.33 3hb0B1 SER 301 HB3 0.14 -0.09 0.03 -0.04 3.93 3.96 3hb0B1 VAL 302 H 0.05 0.51 -0.03 -0.55 8.24 8.21 3hb0B1 VAL 302 HA 0.02 0.10 0.40 -0.75 4.13 3.90 3hb0B1 VAL 302 HB 0.03 0.03 0.13 -0.04 2.12 2.27 3hb0B1 VAL 302 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 3hb0B1 VAL 302 HG23 0.03 0.11 0.13 -0.04 0.95 1.17 3hb0B1 ARG 303 H 0.03 0.52 -0.20 -0.55 8.46 8.26 3hb0B1 ARG 303 HA 0.03 0.02 0.41 -0.75 4.34 4.05 3hb0B1 ARG 303 HB2 0.02 0.15 0.18 -0.04 1.90 2.22 3hb0B1 ARG 303 HB3 0.02 0.04 0.16 -0.04 1.80 1.99 3hb0B1 ARG 303 HG2 0.02 -0.05 -0.05 -0.04 1.67 1.55 3hb0B1 ARG 303 HG3 0.02 -0.01 0.04 -0.04 1.67 1.69 3hb0B1 ARG 303 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 3hb0B1 ARG 303 HD3 0.02 -0.00 0.00 -0.04 3.22 3.19 3hb0B1 ILE 304 H 0.03 0.59 -0.08 -0.55 8.25 8.23 3hb0B1 ILE 304 HA 0.02 0.01 0.39 -0.75 4.18 3.85 3hb0B1 ILE 304 HB 0.01 0.10 0.15 -0.04 1.89 2.10 3hb0B1 ILE 304 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.47 3hb0B1 ILE 304 HG13 0.01 0.08 0.12 -0.04 1.21 1.38 3hb0B1 ILE 304 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3hb0B1 ILE 304 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.71 3hb0B1 GLY 305 H 0.04 0.56 -0.25 -0.55 8.43 8.23 3hb0B1 GLY 305 HA2 0.16 -0.02 0.42 -0.51 4.01 4.07 3hb0B1 GLY 305 HA3 0.04 0.03 0.23 -0.51 4.01 3.80 3hb0B1 LEU 306 H 0.06 0.75 -0.05 -0.55 8.37 8.58 3hb0B1 LEU 306 HA 0.11 -0.02 0.50 -0.75 4.35 4.19 3hb0B1 LEU 306 HB2 0.05 0.15 0.20 -0.04 1.64 2.00 3hb0B1 LEU 306 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 3hb0B1 LEU 306 HG 0.03 0.07 0.08 -0.04 1.64 1.79 3hb0B1 LEU 306 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.89 3hb0B1 LEU 306 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 3hb0B1 MET 307 H 0.07 0.63 -0.08 -0.55 8.47 8.54 3hb0B1 MET 307 HA 0.06 0.02 0.44 -0.75 4.52 4.29 3hb0B1 MET 307 HB2 0.04 0.10 0.17 -0.04 2.15 2.41 3hb0B1 MET 307 HB3 0.04 -0.03 -0.00 -0.04 2.03 2.00 3hb0B1 MET 307 HG2 0.03 -0.03 0.03 -0.04 2.63 2.62 3hb0B1 MET 307 HG3 0.04 0.04 0.05 -0.04 2.56 2.65 3hb0B1 MET 307 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 3hb0B1 MET 308 H 0.12 0.57 -0.16 -0.55 8.47 8.45 3hb0B1 MET 308 HA 0.06 0.05 0.46 -0.75 4.52 4.33 3hb0B1 MET 308 HB2 0.07 0.06 0.12 -0.04 2.15 2.36 3hb0B1 MET 308 HB3 0.27 0.06 0.17 -0.04 2.03 2.50 3hb0B1 MET 308 HG2 0.16 -0.04 -0.02 -0.04 2.63 2.69 3hb0B1 MET 308 HG3 -0.14 -0.07 -0.20 -0.04 2.56 2.11 3hb0B1 MET 308 HE3 0.01 -0.02 0.04 -0.04 2.10 2.09 3hb0B1 GLU 309 H 0.32 0.68 -0.08 -0.55 8.60 8.97 3hb0B1 GLU 309 HA 0.29 -0.07 0.40 -0.75 4.29 4.16 3hb0B1 GLU 309 HB2 0.52 0.01 0.14 -0.04 2.09 2.72 3hb0B1 GLU 309 HB3 0.25 0.17 0.22 -0.04 1.99 2.59 3hb0B1 GLU 309 HG2 0.29 0.01 -0.22 -0.04 2.34 2.37 3hb0B1 GLU 309 HG3 0.61 -0.10 0.04 -0.04 2.34 2.85 3hb0B1 GLU 310 H 0.14 0.58 -0.28 -0.55 8.60 8.50 3hb0B1 GLU 310 HA 0.15 -0.02 0.38 -0.75 4.29 4.04 3hb0B1 GLU 310 HB2 0.08 0.10 0.13 -0.04 2.09 2.36 3hb0B1 GLU 310 HB3 0.07 0.14 0.10 -0.04 1.99 2.25 3hb0B1 GLU 310 HG2 0.06 -0.07 0.05 -0.04 2.34 2.34 3hb0B1 GLU 310 HG3 0.05 -0.02 0.02 -0.04 2.34 2.36 3hb0B1 MET 311 H 0.05 0.42 -0.20 -0.55 8.47 8.20 3hb0B1 MET 311 HA -0.01 0.05 0.52 -0.75 4.52 4.33 3hb0B1 MET 311 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 3hb0B1 MET 311 HB3 -0.04 -0.03 0.07 -0.04 2.03 1.98 3hb0B1 MET 311 HG2 0.03 -0.05 0.01 -0.04 2.63 2.57 3hb0B1 MET 311 HG3 0.05 0.30 0.10 -0.04 2.56 2.97 3hb0B1 MET 311 HE3 0.21 0.00 -0.00 -0.04 2.10 2.27 3hb0B1 ILE 312 H -0.05 0.51 -0.22 -0.55 8.25 7.94 3hb0B1 ILE 312 HA -0.23 0.08 0.42 -0.75 4.18 3.69 3hb0B1 ILE 312 HB -0.29 0.14 0.21 -0.04 1.89 1.91 3hb0B1 ILE 312 HG12 -0.26 -0.02 -0.08 -0.04 1.49 1.08 3hb0B1 ILE 312 HG13 -0.21 0.34 0.05 -0.04 1.21 1.35 3hb0B1 ILE 312 HG23 -0.71 -0.04 -0.16 -0.04 0.93 -0.02 3hb0B1 ILE 312 HD13 -0.83 -0.04 -0.09 -0.04 0.88 -0.13 3hb0B1 PHE 313 H 0.08 0.57 0.06 -0.55 8.34 8.50 3hb0B1 PHE 313 HA -0.20 -0.02 0.46 -0.75 4.62 4.11 3hb0B1 PHE 313 HB2 -0.01 0.14 0.08 -0.04 3.15 3.31 3hb0B1 PHE 313 HB3 -0.00 -0.02 0.07 -0.04 3.06 3.07 3hb0B1 PHE 313 HD2 -0.13 0.18 0.06 -0.04 7.28 7.35 3hb0B1 PHE 313 HE2 0.03 -0.02 0.00 -0.04 7.38 7.34 3hb0B1 PHE 313 HZ 0.08 -0.05 -0.01 -0.04 7.32 7.30 3hb0B1 ASN 314 H 0.02 0.29 -0.61 -0.55 8.53 7.68 3hb0B1 ASN 314 HA 0.04 0.03 0.52 -0.75 4.76 4.60 3hb0B1 ASN 314 HB2 0.03 0.70 0.30 -0.04 2.88 3.86 3hb0B1 ASN 314 HB3 -0.02 0.04 0.08 -0.04 2.79 2.85 3hb0B1 ASN 314 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 3hb0B1 ASN 314 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 3hb0B1 LEU 315 H -0.09 0.46 -0.18 -0.55 8.37 8.02 3hb0B1 LEU 315 HA 0.00 0.08 0.45 -0.75 4.35 4.14 3hb0B1 LEU 315 HB2 -0.18 0.14 0.19 -0.04 1.64 1.75 3hb0B1 LEU 315 HB3 -0.19 0.08 0.22 -0.04 1.64 1.71 3hb0B1 LEU 315 HG -0.26 0.01 -0.00 -0.04 1.64 1.34 3hb0B1 LEU 315 HD13 -0.32 0.00 -0.00 -0.04 0.93 0.56 3hb0B1 LEU 315 HD23 -0.17 -0.04 -0.23 -0.04 0.89 0.40 3hb0B1 ALA 316 H -0.17 0.52 -0.08 -0.55 8.40 8.13 3hb0B1 ALA 316 HA -0.12 0.06 0.38 -0.75 4.34 3.90 3hb0B1 ALA 316 HB3 -0.36 0.00 -0.02 -0.04 1.41 0.99 3hb0B1 ASP 317 H 0.02 0.52 -0.30 -0.55 8.40 8.09 3hb0B1 ASP 317 HA 0.13 -0.23 0.52 -0.75 4.63 4.28 3hb0B1 ASP 317 HB2 0.06 0.18 0.21 -0.04 2.71 3.11 3hb0B1 ASP 317 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 3hb0B1 THR 318 H -0.06 0.56 -0.06 -0.55 8.28 8.17 3hb0B1 THR 318 HA -0.21 0.05 0.47 -0.75 4.39 3.94 3hb0B1 THR 318 HB -0.14 0.08 0.12 -0.04 4.32 4.34 3hb0B1 THR 318 HG23 -0.57 -0.01 -0.00 -0.04 1.22 0.59 3hb0B1 HIS 319 H -0.11 0.29 -0.24 -0.55 8.41 7.81 3hb0B1 HIS 319 HA -0.38 0.27 1.15 -0.75 4.63 4.92 3hb0B1 HIS 319 HB2 -0.22 0.08 0.04 -0.04 3.26 3.12 3hb0B1 HIS 319 HB3 -0.24 -0.04 0.02 -0.04 3.20 2.89 3hb0B1 HIS 319 HD2 -0.19 -0.02 -0.00 -0.04 6.97 6.71 3hb0B1 HIS 319 HE1 -0.17 -0.02 0.03 -0.04 7.75 7.55 3hb0B1 LEU 320 H -0.14 0.24 0.05 -0.55 8.37 7.97 3hb0B1 LEU 320 HA -0.15 0.23 0.86 -0.75 4.35 4.54 3hb0B1 LEU 320 HB2 -0.04 -0.05 0.14 -0.04 1.64 1.65 3hb0B1 LEU 320 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.68 3hb0B1 LEU 320 HG -0.09 0.10 -0.11 -0.04 1.64 1.50 3hb0B1 LEU 320 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 3hb0B1 LEU 320 HD23 -0.05 0.04 -0.26 -0.04 0.89 0.59 3hb0B1 PHE 321 H -0.59 0.19 -0.45 -0.55 8.34 6.94 3hb0B1 PHE 321 HA -0.06 0.09 0.28 -0.75 4.62 4.17 3hb0B1 PHE 321 HB2 -0.15 0.08 0.05 -0.04 3.15 3.08 3hb0B1 PHE 321 HB3 -0.10 -0.05 0.12 -0.04 3.06 2.99 3hb0B1 PHE 321 HD2 -0.17 0.01 -0.19 -0.04 7.28 6.90 3hb0B1 PHE 321 HE2 -0.42 -0.03 -0.02 -0.04 7.38 6.87 3hb0B1 PHE 321 HZ -1.00 -0.00 -0.02 -0.04 7.32 6.25 3hb0B1 PHE 322 H 0.15 0.43 -0.11 -0.55 8.34 8.25 3hb0B1 PHE 322 HA 0.00 0.07 0.36 -0.75 4.62 4.31 3hb0B1 PHE 322 HB2 -0.01 0.04 -0.37 -0.04 3.15 2.77 3hb0B1 PHE 322 HB3 0.03 -0.01 -0.20 -0.04 3.06 2.84 3hb0B1 PHE 322 HD2 0.09 0.04 -0.10 -0.04 7.28 7.27 3hb0B1 PHE 322 HE2 0.16 -0.00 -0.05 -0.04 7.38 7.44 3hb0B1 PHE 322 HZ 0.21 0.01 -0.01 -0.04 7.32 7.49 3hb0B1 ASN 323 H 0.06 0.17 -0.07 -0.55 8.53 8.14 3hb0B1 ASN 323 HA -0.17 0.04 0.32 -0.75 4.76 4.20 3hb0B1 ASN 323 HB2 0.00 0.00 0.07 -0.04 2.88 2.91 3hb0B1 ASN 323 HB3 -0.04 0.09 -0.08 -0.04 2.79 2.72 3hb0B1 ASN 323 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 3hb0B1 ASN 323 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 3hb0B1 ASP 324 H -0.05 0.07 -0.64 -0.55 8.40 7.24 3hb0B1 ASP 324 HA -0.28 0.20 0.60 -0.75 4.63 4.40 3hb0B1 ASP 324 HB2 -0.08 0.08 0.05 -0.04 2.71 2.73 3hb0B1 ASP 324 HB3 -0.58 -0.02 -0.06 -0.04 2.70 2.00 3hb0B1 LEU 325 H -0.09 0.45 0.08 -0.55 8.37 8.25 3hb0B1 LEU 325 HA -0.04 0.14 0.74 -0.75 4.35 4.44 3hb0B1 LEU 325 HB2 0.04 -0.01 0.04 -0.04 1.64 1.68 3hb0B1 LEU 325 HB3 0.08 -0.07 0.12 -0.04 1.64 1.73 3hb0B1 LEU 325 HG -0.06 0.22 0.11 -0.04 1.64 1.87 3hb0B1 LEU 325 HD13 -0.42 0.01 -0.04 -0.04 0.93 0.44 3hb0B1 LEU 325 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 3hb0B1 GLU 326 H -0.32 0.61 -0.15 -0.55 8.60 8.18 3hb0B1 GLU 326 HA -0.32 -0.09 0.30 -0.75 4.29 3.43 3hb0B1 GLU 326 HB2 -1.24 -0.03 0.02 -0.04 2.09 0.80 3hb0B1 GLU 326 HB3 -0.39 0.14 -0.01 -0.04 1.99 1.69 3hb0B1 GLU 326 HG2 -0.18 0.04 -0.17 -0.04 2.34 2.00 3hb0B1 GLU 326 HG3 -0.15 -0.05 -0.09 -0.04 2.34 2.00 3hb0B1 ASP 327 H -0.07 0.22 -0.59 -0.55 8.40 7.41 3hb0B1 ASP 327 HA 0.02 0.17 0.94 -0.75 4.63 5.00 3hb0B1 ASP 327 HB2 0.00 0.10 0.01 -0.04 2.71 2.78 3hb0B1 ASP 327 HB3 0.03 -0.03 0.18 -0.04 2.70 2.84 3hb0B1 CYS 328 H 0.08 0.77 -0.24 -0.55 8.50 8.56 3hb0B1 CYS 328 HA 0.15 0.16 0.77 -0.75 4.58 4.90 3hb0B1 CYS 328 HB2 0.21 0.02 0.25 -0.04 2.97 3.41 3hb0B1 CYS 328 HB3 0.22 -0.04 0.12 -0.04 2.97 3.22 3hb0B1 ASP 329 H 0.09 0.19 -0.28 -0.55 8.40 7.85 3hb0B1 ASP 329 HA 0.13 -0.02 0.37 -0.75 4.63 4.35 3hb0B1 ASP 329 HB2 0.07 0.02 0.13 -0.04 2.71 2.89 3hb0B1 ASP 329 HB3 0.09 -0.10 0.01 -0.04 2.70 2.66 3hb0B1 GLN 330 H 0.15 0.19 0.39 -0.55 8.47 8.65 3hb0B1 GLN 330 HA 0.02 0.08 0.69 -0.75 4.36 4.40 3hb0B1 GLN 330 HB2 0.04 -0.06 0.15 -0.04 2.15 2.24 3hb0B1 GLN 330 HB3 -0.14 0.11 0.07 -0.04 2.02 2.02 3hb0B1 GLN 330 HG2 0.02 0.28 0.06 -0.04 2.40 2.71 3hb0B1 GLN 330 HG3 -0.77 -0.02 0.01 -0.04 2.39 1.57 3hb0B1 GLN 330 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.82 3hb0B1 GLN 330 HE22 -0.04 0.02 -0.08 -0.04 7.69 7.55 3hb0B1 ILE 331 H 0.04 0.13 0.23 -0.55 8.25 8.10 3hb0B1 ILE 331 HA 0.09 0.16 0.65 -0.75 4.18 4.33 3hb0B1 ILE 331 HB 0.11 -0.05 0.19 -0.04 1.89 2.11 3hb0B1 ILE 331 HG12 0.08 -0.02 0.11 -0.04 1.49 1.61 3hb0B1 ILE 331 HG13 0.06 0.01 0.15 -0.04 1.21 1.39 3hb0B1 ILE 331 HG23 0.22 0.06 -0.03 -0.04 0.93 1.13 3hb0B1 ILE 331 HD13 0.06 0.01 0.04 -0.04 0.88 0.96 3hb0B1 HIS 332 H 0.08 0.03 0.13 -0.55 8.41 8.10 3hb0B1 HIS 332 HA -0.16 0.43 0.91 -0.75 4.63 5.06 3hb0B1 HIS 332 HB2 -0.08 0.06 -0.06 -0.04 3.26 3.14 3hb0B1 HIS 332 HB3 -0.07 -0.13 0.02 -0.04 3.20 2.97 3hb0B1 HIS 332 HD2 -0.91 0.04 -0.08 -0.04 6.97 5.97 3hb0B1 HIS 332 HE1 -0.10 0.00 0.06 -0.04 7.75 7.67 3hb0B1 VAL 333 H -0.25 0.30 0.16 -0.55 8.24 7.90 3hb0B1 VAL 333 HA 0.03 0.16 0.62 -0.75 4.13 4.18 3hb0B1 VAL 333 HB 0.03 0.02 -0.06 -0.04 2.12 2.07 3hb0B1 VAL 333 HG13 0.12 -0.00 0.03 -0.04 0.97 1.07 3hb0B1 VAL 333 HG23 -0.26 0.03 0.03 -0.04 0.95 0.70 3hb0B1 ASP 334 H 0.41 0.10 -0.11 -0.55 8.40 8.26 3hb0B1 ASP 334 HA -0.00 0.26 0.88 -0.75 4.63 5.01 3hb0B1 ASP 334 HB2 -0.18 0.05 0.03 -0.04 2.71 2.57 3hb0B1 ASP 334 HB3 -0.05 0.01 0.16 -0.04 2.70 2.78 3hb0B1 ASP 335 H -0.05 0.22 -0.40 -0.55 8.40 7.62 3hb0B1 ASP 335 HA -0.06 0.15 0.42 -0.75 4.63 4.39 3hb0B1 ASP 335 HB2 -0.08 0.09 0.05 -0.04 2.71 2.73 3hb0B1 ASP 335 HB3 -0.04 0.06 0.14 -0.04 2.70 2.82 3hb0B1 VAL 336 H -0.10 0.09 -0.76 -0.55 8.24 6.93 3hb0B1 VAL 336 HA -0.06 0.19 0.78 -0.75 4.13 4.29 3hb0B1 VAL 336 HB -0.14 0.05 -0.05 -0.04 2.12 1.94 3hb0B1 VAL 336 HG13 -0.08 0.00 0.06 -0.04 0.97 0.91 3hb0B1 VAL 336 HG23 -0.18 0.00 -0.26 -0.04 0.95 0.48 3hb0B1 SER 337 H -0.04 0.42 -0.14 -0.55 8.46 8.15 3hb0B1 SER 337 HA -0.00 0.08 0.35 -0.75 4.49 4.17 3hb0B1 SER 337 HB2 -0.02 0.01 0.14 -0.04 3.95 4.03 3hb0B1 SER 337 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 3hb0B1 SER 338 H -0.02 0.07 -0.23 -0.55 8.46 7.73 3hb0B1 SER 338 HA -0.01 0.08 0.34 -0.75 4.49 4.14 3hb0B1 SER 338 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.85 3hb0B1 SER 338 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 3hb0B1 ASP 339 H -0.03 0.06 -0.35 -0.55 8.40 7.53 3hb0B1 ASP 339 HA -0.04 0.13 0.39 -0.75 4.63 4.36 3hb0B1 ASP 339 HB2 -0.08 0.12 0.08 -0.04 2.71 2.78 3hb0B1 ASP 339 HB3 -0.06 -0.14 0.01 -0.04 2.70 2.47 3hb0B1 ASP 340 H -0.02 0.50 -0.52 -0.55 8.40 7.81 3hb0B1 ASP 340 HA -0.09 0.15 0.82 -0.75 4.63 4.76 3hb0B1 ASP 340 HB2 0.04 0.04 -0.13 -0.04 2.71 2.61 3hb0B1 ASP 340 HB3 0.05 0.10 0.03 -0.04 2.70 2.84 3hb0B1 ASN 341 H 0.21 0.07 -0.05 -0.55 8.53 8.20 3hb0B1 ASN 341 HA 0.05 0.06 0.40 -0.75 4.76 4.52 3hb0B1 ASN 341 HB2 0.07 0.00 0.09 -0.04 2.88 3.00 3hb0B1 ASN 341 HB3 0.03 0.14 0.19 -0.04 2.79 3.10 3hb0B1 ASN 341 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.92 3hb0B1 ASN 341 HD22 0.33 -0.02 0.01 -0.04 7.74 8.02 3hb0B1 GLY 342 H 0.06 0.14 0.08 -0.55 8.43 8.16 3hb0B1 GLY 342 HA2 0.02 -0.02 0.38 -0.51 4.01 3.87 3hb0B1 GLY 342 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 3hb0B1 GLN 343 H -0.11 0.14 0.17 -0.55 8.47 8.13 3hb0B1 GLN 343 HA -0.02 0.20 0.94 -0.75 4.36 4.73 3hb0B1 GLN 343 HB2 -0.34 -0.05 0.10 -0.04 2.15 1.81 3hb0B1 GLN 343 HB3 -0.10 -0.06 -0.06 -0.04 2.02 1.76 3hb0B1 GLN 343 HG2 0.06 0.01 0.04 -0.04 2.40 2.47 3hb0B1 GLN 343 HG3 0.15 0.38 -0.11 -0.04 2.39 2.77 3hb0B1 GLN 343 HE21 0.26 -0.00 -0.03 -0.04 6.97 7.15 3hb0B1 GLN 343 HE22 0.08 -0.05 -0.05 -0.04 7.69 7.62 3hb0B1 ASP 344 H -0.03 0.24 0.08 -0.55 8.40 8.14 3hb0B1 ASP 344 HA -0.05 0.15 0.57 -0.75 4.63 4.55 3hb0B1 ASP 344 HB2 -0.01 0.03 0.22 -0.04 2.71 2.91 3hb0B1 ASP 344 HB3 -0.01 0.01 0.20 -0.04 2.70 2.85 3hb0B1 LEU 345 H -0.17 0.75 -0.19 -0.55 8.37 8.21 3hb0B1 LEU 345 HA -0.00 0.02 0.36 -0.75 4.35 3.98 3hb0B1 LEU 345 HB2 -0.22 -0.02 0.18 -0.04 1.64 1.54 3hb0B1 LEU 345 HB3 -0.48 0.02 0.06 -0.04 1.64 1.20 3hb0B1 LEU 345 HG -0.34 0.20 0.12 -0.04 1.64 1.58 3hb0B1 LEU 345 HD13 0.01 0.01 -0.23 -0.04 0.93 0.67 3hb0B1 LEU 345 HD23 -0.72 0.00 0.00 -0.04 0.89 0.13 3hb0B1 SER 346 H -0.00 0.19 -1.11 -0.55 8.46 6.99 3hb0B1 SER 346 HA 0.07 0.08 0.36 -0.75 4.49 4.24 3hb0B1 SER 346 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 3hb0B1 SER 346 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 3hb0B1 THR 347 H 0.04 -0.06 -0.60 -0.55 8.28 7.12 3hb0B1 THR 347 HA 0.06 0.23 0.84 -0.75 4.39 4.77 3hb0B1 THR 347 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 3hb0B1 THR 347 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 3hb0B1 TYR 348 H 0.12 0.07 -0.11 -0.55 8.29 7.82 3hb0B1 TYR 348 HA -0.11 -0.00 0.36 -0.75 4.56 4.05 3hb0B1 TYR 348 HB2 -0.24 -0.15 0.19 -0.04 3.06 2.81 3hb0B1 TYR 348 HB3 -0.29 0.15 0.09 -0.04 2.98 2.89 3hb0B1 TYR 348 HD2 -0.79 -0.05 -0.22 -0.04 7.15 6.05 3hb0B1 TYR 348 HE2 -0.24 0.02 -0.11 -0.04 6.85 6.47 3hb0B1 ASN 349 H -0.85 0.12 0.10 -0.55 8.53 7.36 3hb0B1 ASN 349 HA 0.09 0.22 0.95 -0.75 4.76 5.27 3hb0B1 ASN 349 HB2 -0.10 0.14 0.02 -0.04 2.88 2.90 3hb0B1 ASN 349 HB3 -0.21 -0.04 0.23 -0.04 2.79 2.73 3hb0B1 ASN 349 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 3hb0B1 ASN 349 HD22 -0.01 0.07 -0.00 -0.04 7.74 7.76 3hb0B1 PHE 350 H 0.58 0.29 0.02 -0.55 8.34 8.69 3hb0B1 PHE 350 HA 0.39 0.09 0.43 -0.75 4.62 4.77 3hb0B1 PHE 350 HB2 0.35 0.02 0.03 -0.04 3.15 3.51 3hb0B1 PHE 350 HB3 0.20 0.05 0.03 -0.04 3.06 3.30 3hb0B1 PHE 350 HD2 0.06 0.05 -0.01 -0.04 7.28 7.34 3hb0B1 PHE 350 HE2 -0.11 0.02 -0.20 -0.04 7.38 7.04 3hb0B1 PHE 350 HZ -0.23 0.02 -0.12 -0.04 7.32 6.95 3hb0B1 SER 351 H 0.25 0.04 -0.19 -0.55 8.46 8.02 3hb0B1 SER 351 HA 0.17 0.13 0.40 -0.75 4.49 4.43 3hb0B1 SER 351 HB2 0.08 0.03 0.07 -0.04 3.95 4.09 3hb0B1 SER 351 HB3 0.12 -0.00 0.06 -0.04 3.93 4.08 3hb0B1 ALA 352 H 0.06 0.15 -0.63 -0.55 8.40 7.44 3hb0B1 ALA 352 HA 0.03 0.11 0.66 -0.75 4.34 4.39 3hb0B1 ALA 352 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.39 3hb0B1 ASP 353 H -0.02 0.13 0.11 -0.55 8.40 8.07 3hb0B1 ASP 353 HA 0.03 -0.07 0.38 -0.75 4.63 4.22 3hb0B1 ASP 353 HB2 0.05 0.00 0.08 -0.04 2.71 2.80 3hb0B1 ASP 353 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.72 3hb0B1 GLY 354 H 0.08 -0.03 0.14 -0.55 8.43 8.08 3hb0B1 GLY 354 HA2 0.15 0.19 0.45 -0.51 4.01 4.29 3hb0B1 GLY 354 HA3 0.15 -0.07 0.34 -0.51 4.01 3.92 3hb0B1 PHE 355 H 0.31 0.18 0.08 -0.55 8.34 8.36 3hb0B1 PHE 355 HA 0.33 -0.09 0.31 -0.75 4.62 4.41 3hb0B1 PHE 355 HB2 0.08 0.49 0.06 -0.04 3.15 3.74 3hb0B1 PHE 355 HB3 0.10 0.01 -0.14 -0.04 3.06 2.99 3hb0B1 PHE 355 HD2 0.15 -0.30 0.08 -0.04 7.28 7.17 3hb0B1 PHE 355 HE2 0.09 -0.03 -0.00 -0.04 7.38 7.40 3hb0B1 PHE 355 HZ -0.41 -0.03 -0.01 -0.04 7.32 6.83 3hb0B1 HIS 356 H 1.09 0.07 0.07 -0.55 8.41 9.09 3hb0B1 HIS 356 HA 0.13 0.28 0.73 -0.75 4.63 5.03 3hb0B1 HIS 356 HB2 0.11 0.04 0.07 -0.04 3.26 3.44 3hb0B1 HIS 356 HB3 0.16 0.04 -0.08 -0.04 3.20 3.27 3hb0B1 HIS 356 HD2 -0.04 0.03 0.03 -0.04 6.97 6.94 3hb0B1 HIS 356 HE1 -0.15 -0.02 0.06 -0.04 7.75 7.60 3hb0B1 ASP 375 HA 0.01 0.05 0.17 -0.75 4.63 4.11 3hb0B1 ASP 375 HB2 0.08 0.03 0.15 -0.04 2.71 2.93 3hb0B1 ASP 375 HB3 0.03 0.09 0.10 -0.04 2.70 2.88 3hb0B1 TRP 376 H 0.21 0.13 0.18 -0.55 7.97 7.95 3hb0B1 TRP 376 HA -0.19 0.14 1.15 -0.75 4.62 4.96 3hb0B1 TRP 376 HB2 -0.02 0.04 0.26 -0.04 3.23 3.46 3hb0B1 TRP 376 HB3 -0.07 -0.02 0.02 -0.04 3.23 3.11 3hb0B1 TRP 376 HD1 -0.05 0.03 0.61 -0.04 7.22 7.76 3hb0B1 TRP 376 HE1 -0.17 -0.24 0.16 -0.04 10.20 9.91 3hb0B1 TRP 376 HE3 -0.07 -0.03 -0.21 -0.04 7.59 7.24 3hb0B1 TRP 376 HZ2 0.20 0.03 -0.00 -0.04 7.44 7.62 3hb0B1 TRP 376 HZ3 -0.01 0.02 -0.06 -0.04 7.13 7.04 3hb0B1 TRP 376 HH2 0.06 0.05 -0.03 -0.04 7.19 7.22 3hb0B1 MET 377 H 0.18 0.13 0.04 -0.55 8.47 8.27 3hb0B1 MET 377 HA -0.26 0.03 0.40 -0.75 4.52 3.94 3hb0B1 MET 377 HB2 -0.01 0.06 0.08 -0.04 2.15 2.25 3hb0B1 MET 377 HB3 -0.04 0.04 0.08 -0.04 2.03 2.07 3hb0B1 MET 377 HG2 0.25 -0.06 0.08 -0.04 2.63 2.86 3hb0B1 MET 377 HG3 0.10 0.05 0.04 -0.04 2.56 2.71 3hb0B1 MET 377 HE3 0.08 0.01 0.02 -0.04 2.10 2.17 3hb0B1 ARG 378 H -0.20 0.16 -0.47 -0.55 8.46 7.39 3hb0B1 ARG 378 HA -0.41 0.43 0.59 -0.75 4.34 4.19 3hb0B1 ARG 378 HB2 -0.28 0.17 0.03 -0.04 1.90 1.78 3hb0B1 ARG 378 HB3 -0.59 -0.06 -0.05 -0.04 1.80 1.07 3hb0B1 ARG 378 HG2 -0.19 -0.02 -0.08 -0.04 1.67 1.34 3hb0B1 ARG 378 HG3 -0.22 0.10 -0.16 -0.04 1.67 1.35 3hb0B1 ARG 378 HD2 -0.11 0.26 -0.04 -0.04 3.22 3.30 3hb0B1 ARG 378 HD3 -0.08 -0.01 -0.05 -0.04 3.22 3.04 3hb0B1 LYS 379 H -0.47 0.35 -0.12 -0.55 8.42 7.63 3hb0B1 LYS 379 HA -0.39 0.05 0.58 -0.75 4.32 3.81 3hb0B1 LYS 379 HB2 -0.69 0.07 0.14 -0.04 1.87 1.35 3hb0B1 LYS 379 HB3 -0.34 0.03 0.08 -0.04 1.79 1.52 3hb0B1 LYS 379 HG2 -0.10 -0.06 0.01 -0.04 1.46 1.27 3hb0B1 LYS 379 HG3 -0.22 0.17 0.09 -0.04 1.46 1.45 3hb0B1 LYS 379 HD2 -0.12 -0.04 -0.11 -0.04 1.69 1.38 3hb0B1 LYS 379 HD3 -0.04 0.12 -0.03 -0.04 1.68 1.69 3hb0B1 LYS 379 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 3hb0B1 LYS 379 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 3hb0B1 LEU 380 H -0.68 0.32 -0.17 -0.55 8.37 7.30 3hb0B1 LEU 380 HA -0.25 0.09 0.58 -0.75 4.35 4.01 3hb0B1 LEU 380 HB2 -1.43 -0.00 0.08 -0.04 1.64 0.24 3hb0B1 LEU 380 HB3 -0.66 0.09 0.19 -0.04 1.64 1.21 3hb0B1 LEU 380 HG -0.52 -0.03 -0.02 -0.04 1.64 1.03 3hb0B1 LEU 380 HD13 -0.09 -0.00 -0.28 -0.04 0.93 0.51 3hb0B1 LEU 380 HD23 0.20 -0.01 0.03 -0.04 0.89 1.07 3hb0B1 ALA 381 H -0.27 0.64 0.02 -0.55 8.40 8.25 3hb0B1 ALA 381 HA 0.04 -0.02 0.40 -0.75 4.34 4.01 3hb0B1 ALA 381 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 3hb0B1 PHE 382 H -0.06 0.29 -0.50 -0.55 8.34 7.52 3hb0B1 PHE 382 HA -0.08 0.02 0.47 -0.75 4.62 4.28 3hb0B1 PHE 382 HB2 -0.26 0.13 0.12 -0.04 3.15 3.10 3hb0B1 PHE 382 HB3 -0.33 -0.05 -0.05 -0.04 3.06 2.60 3hb0B1 PHE 382 HD2 -0.51 -0.06 -0.06 -0.04 7.28 6.61 3hb0B1 PHE 382 HE2 -0.04 -0.12 -0.05 -0.04 7.38 7.13 3hb0B1 PHE 382 HZ -0.05 0.08 -0.04 -0.04 7.32 7.27 3hb0B1 ARG 383 H 0.03 0.37 -0.21 -0.55 8.46 8.10 3hb0B1 ARG 383 HA -0.61 0.04 0.40 -0.75 4.34 3.41 3hb0B1 ARG 383 HB2 -0.20 0.13 0.11 -0.04 1.90 1.90 3hb0B1 ARG 383 HB3 -0.76 -0.02 0.02 -0.04 1.80 1.00 3hb0B1 ARG 383 HG2 -0.92 -0.06 0.04 -0.04 1.67 0.68 3hb0B1 ARG 383 HG3 -0.01 0.15 0.14 -0.04 1.67 1.91 3hb0B1 ARG 383 HD2 0.21 -0.01 0.04 -0.04 3.22 3.41 3hb0B1 ARG 383 HD3 -0.17 -0.07 0.00 -0.04 3.22 2.94 3hb0B1 TYR 384 H 0.16 0.30 -0.44 -0.55 8.29 7.75 3hb0B1 TYR 384 HA 0.03 0.06 0.58 -0.75 4.56 4.47 3hb0B1 TYR 384 HB2 -0.00 0.11 0.11 -0.04 3.06 3.24 3hb0B1 TYR 384 HB3 0.01 0.08 0.02 -0.04 2.98 3.06 3hb0B1 TYR 384 HD2 -0.01 0.14 0.05 -0.04 7.15 7.29 3hb0B1 TYR 384 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 3hb0B1 ARG 385 H 0.14 0.48 -0.04 -0.55 8.46 8.49 3hb0B1 ARG 385 HA 0.08 0.03 0.45 -0.75 4.34 4.14 3hb0B1 ARG 385 HB2 0.09 0.08 0.15 -0.04 1.90 2.18 3hb0B1 ARG 385 HB3 0.03 0.07 0.07 -0.04 1.80 1.94 3hb0B1 ARG 385 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 3hb0B1 ARG 385 HG3 0.04 -0.01 0.07 -0.04 1.67 1.72 3hb0B1 ARG 385 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 3hb0B1 ARG 385 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 3hb0B1 ARG 386 H 0.04 0.36 -0.50 -0.55 8.46 7.81 3hb0B1 ARG 386 HA 0.07 0.04 0.46 -0.75 4.34 4.16 3hb0B1 ARG 386 HB2 0.07 0.07 0.06 -0.04 1.90 2.07 3hb0B1 ARG 386 HB3 0.01 0.15 0.12 -0.04 1.80 2.03 3hb0B1 ARG 386 HG2 0.01 0.00 -0.03 -0.04 1.67 1.61 3hb0B1 ARG 386 HG3 0.12 -0.01 -0.14 -0.04 1.67 1.60 3hb0B1 ARG 386 HD2 0.11 -0.05 0.01 -0.04 3.22 3.24 3hb0B1 ARG 386 HD3 0.27 0.02 -0.05 -0.04 3.22 3.41 3hb0B1 VAL 387 H 0.06 0.52 -0.04 -0.55 8.24 8.23 3hb0B1 VAL 387 HA 0.08 0.05 0.39 -0.75 4.13 3.90 3hb0B1 VAL 387 HB 0.01 0.09 0.24 -0.04 2.12 2.42 3hb0B1 VAL 387 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.78 3hb0B1 VAL 387 HG23 0.04 0.07 0.09 -0.04 0.95 1.11 3hb0B1 LYS 388 H 0.07 0.69 -0.22 -0.55 8.42 8.41 3hb0B1 LYS 388 HA 0.04 -0.04 0.38 -0.75 4.32 3.95 3hb0B1 LYS 388 HB2 0.06 0.04 0.09 -0.04 1.87 2.02 3hb0B1 LYS 388 HB3 0.06 0.14 0.11 -0.04 1.79 2.05 3hb0B1 LYS 388 HG2 0.04 0.03 -0.15 -0.04 1.46 1.34 3hb0B1 LYS 388 HG3 0.01 -0.09 0.03 -0.04 1.46 1.36 3hb0B1 LYS 388 HD2 0.04 -0.04 -0.09 -0.04 1.69 1.56 3hb0B1 LYS 388 HD3 0.04 0.03 -0.04 -0.04 1.68 1.68 3hb0B1 LYS 388 HE2 0.03 0.03 -0.05 -0.04 2.99 2.97 3hb0B1 LYS 388 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.86 3hb0B1 GLU 389 H 0.07 0.39 -0.44 -0.55 8.60 8.07 3hb0B1 GLU 389 HA 0.04 0.02 0.47 -0.75 4.29 4.06 3hb0B1 GLU 389 HB2 0.06 0.16 0.19 -0.04 2.09 2.45 3hb0B1 GLU 389 HB3 0.03 -0.06 0.03 -0.04 1.99 1.94 3hb0B1 GLU 389 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 3hb0B1 GLU 389 HG3 0.03 0.36 0.14 -0.04 2.34 2.83 3hb0B1 MET 390 H 0.10 0.50 -0.14 -0.55 8.47 8.38 3hb0B1 MET 390 HA 0.15 0.07 0.49 -0.75 4.52 4.47 3hb0B1 MET 390 HB2 0.10 0.07 0.08 -0.04 2.15 2.35 3hb0B1 MET 390 HB3 0.18 -0.05 -0.01 -0.04 2.03 2.11 3hb0B1 MET 390 HG2 0.14 -0.06 -0.06 -0.04 2.63 2.61 3hb0B1 MET 390 HG3 0.09 0.32 0.01 -0.04 2.56 2.94 3hb0B1 MET 390 HE3 -0.07 -0.03 -0.04 -0.04 2.10 1.92 3hb0B1 TYR 391 H 0.19 0.60 -0.07 -0.55 8.29 8.46 3hb0B1 TYR 391 HA 0.01 0.00 0.36 -0.75 4.56 4.19 3hb0B1 TYR 391 HB2 0.00 0.04 0.07 -0.04 3.06 3.13 3hb0B1 TYR 391 HB3 0.01 0.09 0.14 -0.04 2.98 3.19 3hb0B1 TYR 391 HD2 -0.01 0.00 -0.16 -0.04 7.15 6.94 3hb0B1 TYR 391 HE2 0.01 0.06 0.01 -0.04 6.85 6.89 3hb0B1 ASN 392 H 0.17 0.44 -0.24 -0.55 8.53 8.36 3hb0B1 ASN 392 HA 0.09 0.07 0.47 -0.75 4.76 4.64 3hb0B1 ASN 392 HB2 0.06 0.13 0.12 -0.04 2.88 3.16 3hb0B1 ASN 392 HB3 0.04 -0.01 0.04 -0.04 2.79 2.82 3hb0B1 ASN 392 HD21 0.07 -0.15 0.04 -0.04 7.03 6.94 3hb0B1 ASN 392 HD22 0.07 0.18 0.04 -0.04 7.74 7.99 3hb0B1 THR 393 H -0.07 0.29 -0.42 -0.55 8.28 7.53 3hb0B1 THR 393 HA -0.18 0.20 0.88 -0.75 4.39 4.54 3hb0B1 THR 393 HB -0.37 -0.06 0.14 -0.04 4.32 3.99 3hb0B1 THR 393 HG23 -0.10 0.08 0.00 -0.04 1.22 1.16 3hb0B1 TYR 394 H -0.08 0.24 -0.32 -0.55 8.29 7.58 3hb0B1 TYR 394 HA -0.10 0.13 0.76 -0.75 4.56 4.59 3hb0B1 TYR 394 HB2 -0.16 0.29 -0.01 -0.04 3.06 3.14 3hb0B1 TYR 394 HB3 -0.19 -0.16 -0.06 -0.04 2.98 2.53 3hb0B1 TYR 394 HD2 -0.10 0.02 -0.00 -0.04 7.15 7.03 3hb0B1 TYR 394 HE2 -0.06 -0.02 -0.10 -0.04 6.85 6.63 3hb0B1 LYS 395 H -0.13 0.33 -0.03 -0.55 8.42 8.04 3hb0B1 LYS 395 HA -0.26 -0.02 0.38 -0.75 4.32 3.66 3hb0B1 LYS 395 HB2 -0.25 -0.15 -0.16 -0.04 1.87 1.27 3hb0B1 LYS 395 HB3 -0.53 0.25 0.13 -0.04 1.79 1.60 3hb0B1 LYS 395 HG2 -0.09 0.01 -0.05 -0.04 1.46 1.29 3hb0B1 LYS 395 HG3 -0.07 -0.04 -0.28 -0.04 1.46 1.03 3hb0B1 LYS 395 HD2 0.01 0.15 -0.17 -0.04 1.69 1.63 3hb0B1 LYS 395 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 3hb0B1 LYS 395 HE2 0.00 0.19 0.07 -0.04 2.99 3.21 3hb0B1 LYS 395 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.87 3hb0B1 ASN 396 H -0.06 0.09 -0.68 -0.55 8.53 7.33 3hb0B1 ASN 396 HA -0.01 0.19 0.85 -0.75 4.76 5.03 3hb0B1 ASN 396 HB2 -0.03 0.03 -0.07 -0.04 2.88 2.77 3hb0B1 ASN 396 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.87 3hb0B1 ASN 396 HD21 -0.03 0.08 -0.13 -0.04 7.03 6.91 3hb0B1 ASN 396 HD22 -0.03 0.01 -0.15 -0.04 7.74 7.53 3hb0B1 ASN 397 H -0.01 0.62 -0.26 -0.55 8.53 8.34 3hb0B1 ASN 397 HA 0.03 0.11 0.64 -0.75 4.76 4.78 3hb0B1 ASN 397 HB2 0.01 0.12 -0.20 -0.04 2.88 2.76 3hb0B1 ASN 397 HB3 0.07 0.11 0.09 -0.04 2.79 3.02 3hb0B1 ASN 397 HD21 0.09 -0.00 0.07 -0.04 7.03 7.15 3hb0B1 ASN 397 HD22 0.10 0.17 0.08 -0.04 7.74 8.05 3hb0B1 VAL 398 H -0.05 0.22 -0.01 -0.55 8.24 7.85 3hb0B1 VAL 398 HA -0.27 0.11 0.36 -0.75 4.13 3.57 3hb0B1 VAL 398 HB -0.50 -0.02 0.02 -0.04 2.12 1.57 3hb0B1 VAL 398 HG13 -1.13 -0.00 -0.13 -0.04 0.97 -0.33 3hb0B1 VAL 398 HG23 -0.16 0.06 0.02 -0.04 0.95 0.82 3hb0B1 GLY 399 H -0.06 0.09 -0.47 -0.55 8.43 7.45 3hb0B1 GLY 399 HA2 -0.16 0.07 0.36 -0.51 4.01 3.77 3hb0B1 GLY 399 HA3 -0.01 0.05 0.21 -0.51 4.01 3.75 3hb0B1 GLY 400 H -0.04 0.64 -0.10 -0.55 8.43 8.39 3hb0B1 GLY 400 HA2 -0.03 0.02 0.46 -0.51 4.01 3.94 3hb0B1 GLY 400 HA3 0.07 0.09 0.32 -0.51 4.01 3.98 3hb0B1 LEU 401 H -0.38 0.24 -0.29 -0.55 8.37 7.39 3hb0B1 LEU 401 HA -0.84 0.14 0.59 -0.75 4.35 3.49 3hb0B1 LEU 401 HB2 -1.57 0.00 -0.00 -0.04 1.64 0.03 3hb0B1 LEU 401 HB3 -0.62 0.07 0.09 -0.04 1.64 1.14 3hb0B1 LEU 401 HG -0.92 0.00 -0.33 -0.04 1.64 0.36 3hb0B1 LEU 401 HD13 -0.81 0.00 0.02 -0.04 0.93 0.10 3hb0B1 LEU 401 HD23 -0.40 -0.01 -0.11 -0.04 0.89 0.32 3hb0B1 ILE 402 H -0.38 0.30 -0.06 -0.55 8.25 7.57 3hb0B1 ILE 402 HA -0.29 0.13 0.64 -0.75 4.18 3.91 3hb0B1 ILE 402 HB -0.40 0.13 0.08 -0.04 1.89 1.65 3hb0B1 ILE 402 HG12 -0.50 -0.04 -0.04 -0.04 1.49 0.87 3hb0B1 ILE 402 HG13 -0.31 -0.01 -0.00 -0.04 1.21 0.84 3hb0B1 ILE 402 HG23 -0.19 0.01 -0.21 -0.04 0.93 0.50 3hb0B1 ILE 402 HD13 -0.53 0.01 -0.18 -0.04 0.88 0.14 3hb0B1 GLY 403 H -0.16 0.27 -0.30 -0.55 8.43 7.70 3hb0B1 GLY 403 HA2 -0.06 0.05 0.34 -0.51 4.01 3.83 3hb0B1 GLY 403 HA3 -0.05 0.13 0.72 -0.51 4.01 4.30 3hb0B1 THR 404 H -0.02 0.16 0.15 -0.55 8.28 8.02 3hb0B1 THR 404 HA -0.00 0.07 0.39 -0.75 4.39 4.09 3hb0B1 THR 404 HB -0.00 0.03 0.17 -0.04 4.32 4.47 3hb0B1 THR 404 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 3hb0B1 PRO 405 HA 0.01 0.08 0.51 -0.51 4.44 4.52 3hb0B1 PRO 405 HB2 0.00 0.06 -0.00 -0.04 2.28 2.30 3hb0B1 PRO 405 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3hb0B1 PRO 405 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.03 3hb0B1 PRO 405 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 3hb0B1 PRO 405 HD2 -0.01 -0.00 0.07 -0.04 3.68 3.69 3hb0B1 PRO 405 HD3 -0.00 0.15 0.14 -0.04 3.65 3.89 3hb0B1 LYS 406 H -0.01 0.24 -0.24 -0.55 8.42 7.86 3hb0B1 LYS 406 HA 0.02 0.01 0.39 -0.75 4.32 3.99 3hb0B1 LYS 406 HB2 -0.05 0.33 0.01 -0.04 1.87 2.12 3hb0B1 LYS 406 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 3hb0B1 LYS 406 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.38 3hb0B1 LYS 406 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.36 3hb0B1 LYS 406 HD2 -0.03 0.24 0.09 -0.04 1.69 1.94 3hb0B1 LYS 406 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 3hb0B1 LYS 406 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.88 3hb0B1 LYS 406 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 3hb0B1 ARG 407 H 0.02 0.45 -0.39 -0.55 8.46 7.98 3hb0B1 ARG 407 HA 0.20 0.02 0.39 -0.75 4.34 4.20 3hb0B1 ARG 407 HB2 0.01 0.16 0.10 -0.04 1.90 2.12 3hb0B1 ARG 407 HB3 0.06 0.14 0.15 -0.04 1.80 2.11 3hb0B1 ARG 407 HG2 0.34 -0.06 -0.09 -0.04 1.67 1.82 3hb0B1 ARG 407 HG3 0.18 -0.12 0.00 -0.04 1.67 1.69 3hb0B1 ARG 407 HD2 0.06 0.02 -0.04 -0.04 3.22 3.21 3hb0B1 ARG 407 HD3 0.08 0.03 -0.08 -0.04 3.22 3.21 3hb0B1 GLU 408 H 0.06 0.46 -0.14 -0.55 8.60 8.44 3hb0B1 GLU 408 HA 0.05 0.03 0.44 -0.75 4.29 4.05 3hb0B1 GLU 408 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 3hb0B1 GLU 408 HB3 0.03 0.10 0.15 -0.04 1.99 2.23 3hb0B1 GLU 408 HG2 0.00 -0.04 -0.11 -0.04 2.34 2.15 3hb0B1 GLU 408 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 3hb0B1 THR 409 H 0.06 0.42 -0.08 -0.55 8.28 8.13 3hb0B1 THR 409 HA 0.01 0.03 0.44 -0.75 4.39 4.11 3hb0B1 THR 409 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 3hb0B1 THR 409 HG23 0.02 0.07 0.05 -0.04 1.22 1.32 3hb0B1 TRP 410 H 0.23 0.40 -0.47 -0.55 7.97 7.58 3hb0B1 TRP 410 HA -0.08 -0.02 0.45 -0.75 4.62 4.22 3hb0B1 TRP 410 HB2 -0.08 0.05 0.12 -0.04 3.23 3.29 3hb0B1 TRP 410 HB3 -0.07 0.16 0.25 -0.04 3.23 3.53 3hb0B1 TRP 410 HD1 -0.13 -0.07 0.07 -0.04 7.22 7.05 3hb0B1 TRP 410 HE1 -0.19 0.25 0.18 -0.04 10.20 10.41 3hb0B1 TRP 410 HE3 -0.07 0.10 0.02 -0.04 7.59 7.60 3hb0B1 TRP 410 HZ2 -0.11 0.07 -0.02 -0.04 7.44 7.34 3hb0B1 TRP 410 HZ3 -0.07 -0.06 -0.06 -0.04 7.13 6.90 3hb0B1 TRP 410 HH2 -0.08 -0.01 -0.03 -0.04 7.19 7.03 3hb0B1 LEU 411 H 0.02 0.59 -0.05 -0.55 8.37 8.38 3hb0B1 LEU 411 HA -0.72 0.02 0.43 -0.75 4.35 3.33 3hb0B1 LEU 411 HB2 -0.09 0.12 0.21 -0.04 1.64 1.84 3hb0B1 LEU 411 HB3 -0.19 -0.05 0.02 -0.04 1.64 1.38 3hb0B1 LEU 411 HG 0.05 0.19 0.05 -0.04 1.64 1.90 3hb0B1 LEU 411 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3hb0B1 LEU 411 HD23 -0.44 -0.02 0.00 -0.04 0.89 0.40 3hb0B1 GLN 412 H -0.09 0.52 -0.13 -0.55 8.47 8.22 3hb0B1 GLN 412 HA -0.12 0.03 0.46 -0.75 4.36 3.98 3hb0B1 GLN 412 HB2 -0.05 0.14 0.15 -0.04 2.15 2.36 3hb0B1 GLN 412 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.90 3hb0B1 GLN 412 HG2 -0.05 -0.03 0.04 -0.04 2.40 2.32 3hb0B1 GLN 412 HG3 -0.07 -0.01 0.02 -0.04 2.39 2.29 3hb0B1 GLN 412 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 3hb0B1 GLN 412 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 3hb0B1 LEU 413 H -0.12 0.52 -0.22 -0.55 8.37 8.01 3hb0B1 LEU 413 HA -0.07 -0.00 0.49 -0.75 4.35 4.02 3hb0B1 LEU 413 HB2 -0.02 0.11 0.14 -0.04 1.64 1.82 3hb0B1 LEU 413 HB3 -0.09 0.11 0.18 -0.04 1.64 1.80 3hb0B1 LEU 413 HG -0.07 -0.06 -0.11 -0.04 1.64 1.36 3hb0B1 LEU 413 HD13 -0.01 -0.01 0.08 -0.04 0.93 0.95 3hb0B1 LEU 413 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 3hb0B1 ARG 414 H -0.36 0.64 -0.05 -0.55 8.46 8.14 3hb0B1 ARG 414 HA -0.30 -0.05 0.43 -0.75 4.34 3.67 3hb0B1 ARG 414 HB2 -0.66 0.22 0.24 -0.04 1.90 1.65 3hb0B1 ARG 414 HB3 -0.44 -0.05 -0.02 -0.04 1.80 1.25 3hb0B1 ARG 414 HG2 -0.54 -0.06 0.11 -0.04 1.67 1.14 3hb0B1 ARG 414 HG3 -1.05 0.06 0.07 -0.04 1.67 0.71 3hb0B1 ARG 414 HD2 -0.35 -0.10 0.04 -0.04 3.22 2.77 3hb0B1 ARG 414 HD3 -0.54 -0.09 0.07 -0.04 3.22 2.63 3hb0B1 ALA 415 H -0.22 0.46 -0.30 -0.55 8.40 7.80 3hb0B1 ALA 415 HA -0.14 0.00 0.43 -0.75 4.34 3.88 3hb0B1 ALA 415 HB3 -0.12 0.04 0.09 -0.04 1.41 1.38 3hb0B1 GLU 416 H -0.10 0.53 -0.13 -0.55 8.60 8.35 3hb0B1 GLU 416 HA -0.04 0.03 0.47 -0.75 4.29 4.00 3hb0B1 GLU 416 HB2 -0.05 0.11 0.22 -0.04 2.09 2.33 3hb0B1 GLU 416 HB3 -0.02 -0.10 0.06 -0.04 1.99 1.89 3hb0B1 GLU 416 HG2 -0.03 -0.05 0.07 -0.04 2.34 2.28 3hb0B1 GLU 416 HG3 -0.05 0.39 0.18 -0.04 2.34 2.81 3hb0B1 LEU 417 H -0.10 0.72 -0.05 -0.55 8.37 8.39 3hb0B1 LEU 417 HA -0.07 -0.06 0.40 -0.75 4.35 3.87 3hb0B1 LEU 417 HB2 -0.11 0.05 0.12 -0.04 1.64 1.65 3hb0B1 LEU 417 HB3 -0.15 0.23 0.21 -0.04 1.64 1.89 3hb0B1 LEU 417 HG -0.09 -0.10 -0.17 -0.04 1.64 1.24 3hb0B1 LEU 417 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.79 3hb0B1 LEU 417 HD23 -0.13 0.01 0.03 -0.04 0.89 0.76 3hb0B1 GLU 418 H -0.09 0.64 -0.14 -0.55 8.60 8.46 3hb0B1 GLU 418 HA -0.02 -0.15 0.35 -0.75 4.29 3.71 3hb0B1 GLU 418 HB2 -0.08 0.21 0.13 -0.04 2.09 2.31 3hb0B1 GLU 418 HB3 -0.05 -0.04 -0.02 -0.04 1.99 1.84 3hb0B1 GLU 418 HG2 -0.11 0.17 0.05 -0.04 2.34 2.41 3hb0B1 GLU 418 HG3 -0.08 0.05 0.01 -0.04 2.34 2.27 3hb0B1 ALA 419 H -0.03 0.41 -0.39 -0.55 8.40 7.85 3hb0B1 ALA 419 HA 0.01 0.04 0.60 -0.75 4.34 4.23 3hb0B1 ALA 419 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 3hb0B1 LEU 420 H 0.01 0.64 0.09 -0.55 8.37 8.56 3hb0B1 LEU 420 HA 0.10 0.04 0.42 -0.75 4.35 4.16 3hb0B1 LEU 420 HB2 0.04 0.00 0.07 -0.04 1.64 1.71 3hb0B1 LEU 420 HB3 -0.01 0.04 0.14 -0.04 1.64 1.78 3hb0B1 LEU 420 HG 0.35 0.02 -0.23 -0.04 1.64 1.74 3hb0B1 LEU 420 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 3hb0B1 LEU 420 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 3hb0B1 THR 421 H 0.02 0.69 -0.07 -0.55 8.28 8.38 3hb0B1 THR 421 HA 0.41 0.15 0.58 -0.75 4.39 4.78 3hb0B1 THR 421 HB 0.08 -0.07 0.11 -0.04 4.32 4.40 3hb0B1 THR 421 HG23 -0.52 0.00 -0.03 -0.04 1.22 0.63 3hb0B1 ASP 422 H 0.12 0.34 -0.71 -0.55 8.40 7.60 3hb0B1 ASP 422 HA 0.07 0.11 0.36 -0.75 4.63 4.42 3hb0B1 ASP 422 HB2 0.18 0.03 -0.18 -0.04 2.71 2.71 3hb0B1 ASP 422 HB3 0.06 -0.03 0.16 -0.04 2.70 2.84 3hb0B1 LEU 423 H 0.04 0.63 0.09 -0.55 8.37 8.58 3hb0B1 LEU 423 HA -0.06 -0.07 0.31 -0.75 4.35 3.78 3hb0B1 LEU 423 HB2 -0.34 0.25 -0.01 -0.04 1.64 1.50 3hb0B1 LEU 423 HB3 -0.42 -0.10 0.18 -0.04 1.64 1.26 3hb0B1 LEU 423 HG -0.04 -0.00 -0.18 -0.04 1.64 1.38 3hb0B1 LEU 423 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.81 3hb0B1 LEU 423 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.77 3hb0B1 TRP 424 H 0.24 0.16 -0.35 -0.55 7.97 7.48 3hb0B1 TRP 424 HA -0.19 0.13 0.36 -0.75 4.62 4.17 3hb0B1 TRP 424 HB2 -0.21 0.23 0.05 -0.04 3.23 3.26 3hb0B1 TRP 424 HB3 -0.11 -0.16 0.06 -0.04 3.23 2.99 3hb0B1 TRP 424 HD1 -0.05 0.10 -0.57 -0.04 7.22 6.65 3hb0B1 TRP 424 HE1 0.01 0.21 -0.55 -0.04 10.20 9.83 3hb0B1 TRP 424 HE3 -0.30 0.12 -0.02 -0.04 7.59 7.34 3hb0B1 TRP 424 HZ2 0.08 0.16 -0.40 -0.04 7.44 7.24 3hb0B1 TRP 424 HZ3 0.08 -0.11 -0.05 -0.04 7.13 7.01 3hb0B1 TRP 424 HH2 0.16 0.02 -0.31 -0.04 7.19 7.02 3hb0B1 LEU 425 H 0.22 0.07 -0.04 -0.55 8.37 8.07 3hb0B1 LEU 425 HA 0.26 0.21 0.40 -0.75 4.35 4.46 3hb0B1 LEU 425 HB2 0.16 -0.05 0.11 -0.04 1.64 1.82 3hb0B1 LEU 425 HB3 0.05 -0.04 0.04 -0.04 1.64 1.64 3hb0B1 LEU 425 HG 0.05 0.02 -0.19 -0.04 1.64 1.47 3hb0B1 LEU 425 HD13 0.17 0.02 0.05 -0.04 0.93 1.13 3hb0B1 LEU 425 HD23 0.04 0.06 -0.01 -0.04 0.89 0.93 3hb0B1 THR 426 H -0.02 -0.00 -0.42 -0.55 8.28 7.28 3hb0B1 THR 426 HA -0.03 0.07 0.37 -0.75 4.39 4.05 3hb0B1 THR 426 HB -0.23 0.19 0.09 -0.04 4.32 4.33 3hb0B1 THR 426 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 3hb0B1 HIS 427 H -0.10 0.53 -0.15 -0.55 8.41 8.16 3hb0B1 HIS 427 HA -0.02 0.02 0.43 -0.75 4.63 4.31 3hb0B1 HIS 427 HB2 -0.12 0.14 0.20 -0.04 3.26 3.45 3hb0B1 HIS 427 HB3 -0.06 -0.07 -0.02 -0.04 3.20 3.00 3hb0B1 HIS 427 HD2 0.00 -0.04 -0.07 -0.04 6.97 6.82 3hb0B1 HIS 427 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 3hb0B1 SER 428 H 0.04 0.49 -0.06 -0.55 8.46 8.39 3hb0B1 SER 428 HA -0.04 0.03 0.49 -0.75 4.49 4.22 3hb0B1 SER 428 HB2 -0.07 -0.09 0.09 -0.04 3.95 3.83 3hb0B1 SER 428 HB3 0.08 0.03 0.15 -0.04 3.93 4.15 3hb0B1 LEU 429 H -0.02 0.69 -0.05 -0.55 8.37 8.44 3hb0B1 LEU 429 HA -0.15 -0.01 0.41 -0.75 4.35 3.84 3hb0B1 LEU 429 HB2 -0.03 0.15 0.21 -0.04 1.64 1.93 3hb0B1 LEU 429 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.49 3hb0B1 LEU 429 HG -0.02 0.01 0.05 -0.04 1.64 1.64 3hb0B1 LEU 429 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3hb0B1 LEU 429 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 3hb0B1 LYS 430 H -0.02 0.48 -0.25 -0.55 8.42 8.08 3hb0B1 LYS 430 HA -0.05 0.01 0.35 -0.75 4.32 3.88 3hb0B1 LYS 430 HB2 0.03 0.14 0.18 -0.04 1.87 2.17 3hb0B1 LYS 430 HB3 -0.01 -0.01 -0.06 -0.04 1.79 1.66 3hb0B1 LYS 430 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3hb0B1 LYS 430 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 3hb0B1 LYS 430 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 3hb0B1 LYS 430 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.63 3hb0B1 LYS 430 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3hb0B1 LYS 430 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 3hb0B1 ALA 431 H -0.06 0.37 -0.23 -0.55 8.40 7.95 3hb0B1 ALA 431 HA -0.05 0.03 0.45 -0.75 4.34 4.03 3hb0B1 ALA 431 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 3hb0B1 LEU 432 H -0.28 0.70 -0.00 -0.55 8.37 8.24 3hb0B1 LEU 432 HA -0.30 -0.00 0.39 -0.75 4.35 3.68 3hb0B1 LEU 432 HB2 -0.35 0.07 0.19 -0.04 1.64 1.50 3hb0B1 LEU 432 HB3 -0.50 -0.00 0.00 -0.04 1.64 1.10 3hb0B1 LEU 432 HG -1.08 0.03 0.03 -0.04 1.64 0.58 3hb0B1 LEU 432 HD13 -0.45 -0.04 -0.12 -0.04 0.93 0.28 3hb0B1 LEU 432 HD23 -1.32 -0.01 -0.04 -0.04 0.89 -0.52 3hb0B1 ASN 433 H -0.16 0.91 0.01 -0.55 8.53 8.75 3hb0B1 ASN 433 HA -0.12 0.03 0.43 -0.75 4.76 4.34 3hb0B1 ASN 433 HB2 -0.08 0.07 0.09 -0.04 2.88 2.91 3hb0B1 ASN 433 HB3 -0.07 -0.04 0.01 -0.04 2.79 2.65 3hb0B1 ASN 433 HD21 -0.07 -0.07 -0.05 -0.04 7.03 6.79 3hb0B1 ASN 433 HD22 -0.07 -0.02 -0.20 -0.04 7.74 7.41 3hb0B1 LEU 434 H -0.10 0.42 -0.42 -0.55 8.37 7.72 3hb0B1 LEU 434 HA -0.06 0.01 0.46 -0.75 4.35 4.00 3hb0B1 LEU 434 HB2 -0.07 0.05 0.13 -0.04 1.64 1.72 3hb0B1 LEU 434 HB3 -0.10 0.12 0.17 -0.04 1.64 1.80 3hb0B1 LEU 434 HG -0.09 0.01 -0.19 -0.04 1.64 1.33 3hb0B1 LEU 434 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 3hb0B1 LEU 434 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 3hb0B1 ILE 435 H -0.13 0.45 -0.06 -0.55 8.25 7.97 3hb0B1 ILE 435 HA -0.12 0.01 0.41 -0.75 4.18 3.72 3hb0B1 ILE 435 HB -0.12 0.10 0.14 -0.04 1.89 1.97 3hb0B1 ILE 435 HG12 -0.77 -0.02 -0.01 -0.04 1.49 0.65 3hb0B1 ILE 435 HG13 -0.28 0.10 0.05 -0.04 1.21 1.03 3hb0B1 ILE 435 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.62 3hb0B1 ILE 435 HD13 -0.41 -0.04 -0.09 -0.04 0.88 0.30 3hb0B1 ASN 436 H -0.10 0.50 -0.16 -0.55 8.53 8.23 3hb0B1 ASN 436 HA -0.04 0.03 0.39 -0.75 4.76 4.39 3hb0B1 ASN 436 HB2 -0.12 0.05 0.16 -0.04 2.88 2.93 3hb0B1 ASN 436 HB3 -0.07 0.05 0.09 -0.04 2.79 2.82 3hb0B1 ASN 436 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.92 3hb0B1 ASN 436 HD22 -0.04 -0.01 -0.11 -0.04 7.74 7.54 3hb0B1 SER 437 H -0.05 0.39 -0.27 -0.55 8.46 7.98 3hb0B1 SER 437 HA -0.02 -0.02 0.41 -0.75 4.49 4.10 3hb0B1 SER 437 HB2 -0.02 -0.13 0.10 -0.04 3.95 3.86 3hb0B1 SER 437 HB3 -0.04 0.01 0.14 -0.04 3.93 4.00 3hb0B1 ARG 438 H -0.02 0.31 -0.41 -0.55 8.46 7.78 3hb0B1 ARG 438 HA -0.01 -0.01 0.54 -0.75 4.34 4.11 3hb0B1 ARG 438 HB2 0.01 0.22 0.18 -0.04 1.90 2.28 3hb0B1 ARG 438 HB3 0.02 -0.16 0.03 -0.04 1.80 1.65 3hb0B1 ARG 438 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 3hb0B1 ARG 438 HG3 -0.03 0.24 0.09 -0.04 1.67 1.93 3hb0B1 ARG 438 HD2 0.03 -0.02 0.03 -0.04 3.22 3.21 3hb0B1 ARG 438 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18 3hb0B1 PRO 439 HA 0.01 0.12 0.48 -0.51 4.44 4.54 3hb0B1 PRO 439 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 3hb0B1 PRO 439 HB3 0.00 0.00 0.16 -0.04 2.02 2.15 3hb0B1 PRO 439 HG2 0.00 -0.03 0.14 -0.04 2.03 2.10 3hb0B1 PRO 439 HG3 0.00 -0.00 0.12 -0.04 2.03 2.11 3hb0B1 PRO 439 HD2 0.00 0.05 0.28 -0.04 3.68 3.97 3hb0B1 PRO 439 HD3 -0.00 0.19 0.29 -0.04 3.65 4.10 3hb0B1 ASN 440 H 0.01 0.08 -0.11 -0.55 8.53 7.96 3hb0B1 ASN 440 HA 0.02 0.26 1.02 -0.75 4.76 5.31 3hb0B1 ASN 440 HB2 -0.00 0.03 0.12 -0.04 2.88 2.99 3hb0B1 ASN 440 HB3 0.00 0.00 0.21 -0.04 2.79 2.96 3hb0B1 ASN 440 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 3hb0B1 ASN 440 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 3hb0B1 CYS 441 H 0.03 0.45 -0.17 -0.55 8.50 8.27 3hb0B1 CYS 441 HA 0.01 0.35 1.02 -0.75 4.58 5.21 3hb0B1 CYS 441 HB2 0.09 0.14 0.08 -0.04 2.97 3.24 3hb0B1 CYS 441 HB3 0.32 -0.05 0.10 -0.04 2.97 3.30 3hb0B1 VAL 442 H 0.06 0.31 0.37 -0.55 8.24 8.43 3hb0B1 VAL 442 HA 0.07 0.24 0.74 -0.75 4.13 4.43 3hb0B1 VAL 442 HB 0.05 0.10 -0.23 -0.04 2.12 2.00 3hb0B1 VAL 442 HG13 -0.19 -0.02 -0.16 -0.04 0.97 0.57 3hb0B1 VAL 442 HG23 0.12 0.04 0.08 -0.04 0.95 1.15 3hb0B1 ASN 443 H 0.09 0.23 0.19 -0.55 8.53 8.50 3hb0B1 ASN 443 HA 0.38 0.20 1.08 -0.75 4.76 5.67 3hb0B1 ASN 443 HB2 -0.14 0.10 0.13 -0.04 2.88 2.92 3hb0B1 ASN 443 HB3 0.07 -0.06 -0.01 -0.04 2.79 2.74 3hb0B1 ASN 443 HD21 -0.17 0.20 0.08 -0.04 7.03 7.09 3hb0B1 ASN 443 HD22 -0.26 0.11 0.05 -0.04 7.74 7.60 3hb0B1 VAL 444 H 0.50 0.61 0.46 -0.55 8.24 9.26 3hb0B1 VAL 444 HA 0.38 0.24 0.93 -0.75 4.13 4.92 3hb0B1 VAL 444 HB 0.20 0.00 0.00 -0.04 2.12 2.28 3hb0B1 VAL 444 HG13 0.34 -0.02 -0.13 -0.04 0.97 1.12 3hb0B1 VAL 444 HG23 0.17 0.00 -0.23 -0.04 0.95 0.85 3hb0B1 LEU 445 H 0.17 0.77 0.37 -0.55 8.37 9.13 3hb0B1 LEU 445 HA 0.15 0.27 1.11 -0.75 4.35 5.12 3hb0B1 LEU 445 HB2 -1.33 0.06 -0.16 -0.04 1.64 0.17 3hb0B1 LEU 445 HB3 -0.40 -0.05 0.11 -0.04 1.64 1.27 3hb0B1 LEU 445 HG -0.12 -0.10 -0.32 -0.04 1.64 1.06 3hb0B1 LEU 445 HD13 -0.05 0.04 -0.29 -0.04 0.93 0.59 3hb0B1 LEU 445 HD23 -0.48 -0.02 -0.16 -0.04 0.89 0.18 3hb0B1 VAL 446 H 0.19 0.83 0.27 -0.55 8.24 8.98 3hb0B1 VAL 446 HA 0.19 0.31 1.01 -0.75 4.13 4.89 3hb0B1 VAL 446 HB 0.35 0.02 0.02 -0.04 2.12 2.47 3hb0B1 VAL 446 HG13 0.15 -0.04 -0.22 -0.04 0.97 0.82 3hb0B1 VAL 446 HG23 0.30 0.02 -0.29 -0.04 0.95 0.95 3hb0B1 THR 447 H 0.10 0.62 0.30 -0.55 8.28 8.76 3hb0B1 THR 447 HA 0.10 0.13 1.09 -0.75 4.39 4.95 3hb0B1 THR 447 HB 0.04 -0.02 -0.05 -0.04 4.32 4.25 3hb0B1 THR 447 HG23 0.01 0.11 -0.05 -0.04 1.22 1.24 3hb0B1 THR 448 H 0.09 0.12 0.18 -0.55 8.28 8.12 3hb0B1 THR 448 HA 0.06 0.11 0.29 -0.75 4.39 4.10 3hb0B1 THR 448 HB 0.10 -0.07 0.12 -0.04 4.32 4.42 3hb0B1 THR 448 HG23 0.08 0.03 -0.05 -0.04 1.22 1.24 3hb0B1 THR 449 H 0.07 -0.10 -0.40 -0.55 8.28 7.31 3hb0B1 THR 449 HA 0.12 0.10 0.46 -0.75 4.39 4.32 3hb0B1 THR 449 HB 0.02 0.02 -0.06 -0.04 4.32 4.25 3hb0B1 THR 449 HG23 0.02 0.08 -0.14 -0.04 1.22 1.14 3hb0B1 GLN 450 H 0.12 0.11 0.13 -0.55 8.47 8.27 3hb0B1 GLN 450 HA 0.10 0.07 0.44 -0.75 4.36 4.22 3hb0B1 GLN 450 HB2 0.18 -0.05 0.09 -0.04 2.15 2.33 3hb0B1 GLN 450 HB3 0.19 0.02 0.03 -0.04 2.02 2.23 3hb0B1 GLN 450 HG2 0.14 0.01 0.05 -0.04 2.40 2.56 3hb0B1 GLN 450 HG3 0.16 -0.02 0.09 -0.04 2.39 2.58 3hb0B1 GLN 450 HE21 0.27 0.08 0.04 -0.04 6.97 7.32 3hb0B1 GLN 450 HE22 0.24 -0.07 0.04 -0.04 7.69 7.86 3hb0B1 LEU 451 H 0.09 0.23 0.15 -0.55 8.37 8.30 3hb0B1 LEU 451 HA 0.01 0.07 0.23 -0.75 4.35 3.90 3hb0B1 LEU 451 HB2 0.07 0.31 0.15 -0.04 1.64 2.14 3hb0B1 LEU 451 HB3 0.15 -0.08 0.10 -0.04 1.64 1.77 3hb0B1 LEU 451 HG 0.05 -0.05 -0.26 -0.04 1.64 1.34 3hb0B1 LEU 451 HD13 -0.09 0.03 -0.10 -0.04 0.93 0.72 3hb0B1 LEU 451 HD23 0.09 -0.01 -0.42 -0.04 0.89 0.50 3hb0B1 ILE 452 H 0.13 0.12 -0.13 -0.55 8.25 7.82 3hb0B1 ILE 452 HA 0.01 0.10 0.36 -0.75 4.18 3.89 3hb0B1 ILE 452 HB 0.27 -0.03 0.01 -0.04 1.89 2.11 3hb0B1 ILE 452 HG12 0.15 -0.08 0.01 -0.04 1.49 1.53 3hb0B1 ILE 452 HG13 0.13 0.08 -0.05 -0.04 1.21 1.33 3hb0B1 ILE 452 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 3hb0B1 ILE 452 HD13 -0.10 0.04 -0.01 -0.04 0.88 0.77 3hb0B1 PRO 453 HA -0.51 0.07 0.40 -0.51 4.44 3.89 3hb0B1 PRO 453 HB2 -0.16 -0.00 -0.02 -0.04 2.28 2.06 3hb0B1 PRO 453 HB3 -0.64 0.02 0.02 -0.04 2.02 1.38 3hb0B1 PRO 453 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 3hb0B1 PRO 453 HG3 -1.04 0.06 -0.02 -0.04 2.03 0.99 3hb0B1 PRO 453 HD2 0.04 0.16 -0.31 -0.04 3.68 3.52 3hb0B1 PRO 453 HD3 0.13 0.08 -0.01 -0.04 3.65 3.80 3hb0B1 ALA 454 H -0.08 0.73 -0.33 -0.55 8.40 8.17 3hb0B1 ALA 454 HA -0.12 -0.10 0.31 -0.75 4.34 3.69 3hb0B1 ALA 454 HB3 -0.05 0.03 -0.16 -0.04 1.41 1.19 3hb0B1 LEU 455 H -0.07 0.65 -0.15 -0.55 8.37 8.26 3hb0B1 LEU 455 HA 0.04 0.04 0.37 -0.75 4.35 4.04 3hb0B1 LEU 455 HB2 -0.02 0.12 0.09 -0.04 1.64 1.79 3hb0B1 LEU 455 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.67 3hb0B1 LEU 455 HG -0.04 0.34 0.01 -0.04 1.64 1.90 3hb0B1 LEU 455 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.77 3hb0B1 LEU 455 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.58 3hb0B1 ALA 456 H -0.14 0.39 -0.30 -0.55 8.40 7.80 3hb0B1 ALA 456 HA -0.14 0.05 0.39 -0.75 4.34 3.89 3hb0B1 ALA 456 HB3 -0.28 0.04 0.11 -0.04 1.41 1.25 3hb0B1 LYS 457 H -0.19 0.52 -0.18 -0.55 8.42 8.01 3hb0B1 LYS 457 HA -0.11 0.03 0.41 -0.75 4.32 3.89 3hb0B1 LYS 457 HB2 -0.19 0.12 0.11 -0.04 1.87 1.87 3hb0B1 LYS 457 HB3 -0.31 -0.09 -0.08 -0.04 1.79 1.28 3hb0B1 LYS 457 HG2 -0.44 -0.01 -0.03 -0.04 1.46 0.94 3hb0B1 LYS 457 HG3 -0.34 0.19 -0.03 -0.04 1.46 1.25 3hb0B1 LYS 457 HD2 -0.41 -0.07 -0.08 -0.04 1.69 1.09 3hb0B1 LYS 457 HD3 -0.52 -0.03 -0.07 -0.04 1.68 1.02 3hb0B1 LYS 457 HE2 -0.15 0.06 -0.19 -0.04 2.99 2.67 3hb0B1 LYS 457 HE3 -0.16 -0.00 -0.08 -0.04 2.99 2.71 3hb0B1 VAL 458 H -0.05 0.61 -0.21 -0.55 8.24 8.05 3hb0B1 VAL 458 HA 0.05 -0.02 0.27 -0.75 4.13 3.67 3hb0B1 VAL 458 HB 0.12 0.14 0.08 -0.04 2.12 2.41 3hb0B1 VAL 458 HG13 0.22 -0.01 -0.34 -0.04 0.97 0.80 3hb0B1 VAL 458 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 3hb0B1 LEU 459 H -0.02 0.47 -0.34 -0.55 8.37 7.94 3hb0B1 LEU 459 HA -0.09 -0.00 0.53 -0.75 4.35 4.03 3hb0B1 LEU 459 HB2 -0.15 0.09 0.15 -0.04 1.64 1.69 3hb0B1 LEU 459 HB3 -0.22 -0.03 -0.02 -0.04 1.64 1.33 3hb0B1 LEU 459 HG -0.05 0.21 0.03 -0.04 1.64 1.79 3hb0B1 LEU 459 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.63 3hb0B1 LEU 459 HD23 -0.43 -0.02 -0.04 -0.04 0.89 0.36 3hb0B1 LEU 460 H -0.04 0.59 -0.02 -0.55 8.37 8.36 3hb0B1 LEU 460 HA 0.01 0.04 0.40 -0.75 4.35 4.05 3hb0B1 LEU 460 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 3hb0B1 LEU 460 HB3 0.18 -0.06 0.07 -0.04 1.64 1.79 3hb0B1 LEU 460 HG -0.22 0.11 0.09 -0.04 1.64 1.59 3hb0B1 LEU 460 HD13 -0.14 0.01 -0.20 -0.04 0.93 0.56 3hb0B1 LEU 460 HD23 -0.67 -0.01 -0.02 -0.04 0.89 0.14 3hb0B1 TYR 461 H 0.25 0.27 -0.60 -0.55 8.29 7.66 3hb0B1 TYR 461 HA 0.07 0.18 0.85 -0.75 4.56 4.90 3hb0B1 TYR 461 HB2 -0.01 0.15 0.02 -0.04 3.06 3.18 3hb0B1 TYR 461 HB3 0.00 -0.04 0.11 -0.04 2.98 3.01 3hb0B1 TYR 461 HD2 -0.06 0.08 -0.04 -0.04 7.15 7.09 3hb0B1 TYR 461 HE2 -0.18 -0.04 -0.02 -0.04 6.85 6.57 3hb0B1 GLY 462 H 0.20 0.45 -0.29 -0.55 8.43 8.24 3hb0B1 GLY 462 HA2 0.10 0.07 0.37 -0.51 4.01 4.04 3hb0B1 GLY 462 HA3 0.07 0.05 0.36 -0.51 4.01 3.98 3hb0B1 LEU 463 H 0.11 0.45 -0.16 -0.55 8.37 8.23 3hb0B1 LEU 463 HA 0.03 0.16 0.70 -0.75 4.35 4.48 3hb0B1 LEU 463 HB2 0.17 0.00 0.04 -0.04 1.64 1.80 3hb0B1 LEU 463 HB3 0.34 -0.03 0.03 -0.04 1.64 1.94 3hb0B1 LEU 463 HG 0.12 0.14 -0.21 -0.04 1.64 1.65 3hb0B1 LEU 463 HD13 0.09 -0.03 -0.13 -0.04 0.93 0.82 3hb0B1 LEU 463 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 3hb0B1 GLY 464 H 0.01 0.18 -0.11 -0.55 8.43 7.97 3hb0B1 GLY 464 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 3hb0B1 GLY 464 HA3 -0.23 0.04 0.30 -0.51 4.01 3.62 3hb0B1 SER 465 H -0.02 0.14 -0.35 -0.55 8.46 7.68 3hb0B1 SER 465 HA -0.01 0.09 0.30 -0.75 4.49 4.11 3hb0B1 SER 465 HB2 -0.03 0.00 -0.01 -0.04 3.95 3.87 3hb0B1 SER 465 HB3 -0.03 0.05 -0.02 -0.04 3.93 3.89 3hb0B1 VAL 466 H -0.04 0.22 -0.43 -0.55 8.24 7.44 3hb0B1 VAL 466 HA -0.15 0.20 0.75 -0.75 4.13 4.17 3hb0B1 VAL 466 HB -0.48 -0.01 -0.01 -0.04 2.12 1.58 3hb0B1 VAL 466 HG13 -0.17 -0.01 -0.07 -0.04 0.97 0.68 3hb0B1 VAL 466 HG23 -0.45 -0.02 -0.01 -0.04 0.95 0.43 3hb0B1 PHE 467 H 0.14 0.39 -0.13 -0.55 8.34 8.18 3hb0B1 PHE 467 HA 0.05 0.31 0.97 -0.75 4.62 5.19 3hb0B1 PHE 467 HB2 0.10 -0.03 -0.02 -0.04 3.15 3.16 3hb0B1 PHE 467 HB3 0.05 -0.01 -0.23 -0.04 3.06 2.84 3hb0B1 PHE 467 HD2 0.03 0.10 -0.16 -0.04 7.28 7.21 3hb0B1 PHE 467 HE2 -0.01 -0.04 -0.31 -0.04 7.38 6.98 3hb0B1 PHE 467 HZ -0.25 -0.03 -0.15 -0.04 7.32 6.84 3hb0B1 PRO 468 HA 0.17 0.09 0.49 -0.51 4.44 4.68 3hb0B1 PRO 468 HB2 0.09 -0.12 0.02 -0.04 2.28 2.24 3hb0B1 PRO 468 HB3 0.10 0.12 0.08 -0.04 2.02 2.27 3hb0B1 PRO 468 HG2 0.16 -0.13 0.09 -0.04 2.03 2.11 3hb0B1 PRO 468 HG3 0.14 0.13 0.07 -0.04 2.03 2.32 3hb0B1 PRO 468 HD2 0.23 0.17 0.27 -0.04 3.68 4.31 3hb0B1 PRO 468 HD3 0.10 0.26 0.08 -0.04 3.65 4.05 3hb0B1 ILE 469 H -0.00 0.18 0.15 -0.55 8.25 8.03 3hb0B1 ILE 469 HA -0.44 0.10 0.23 -0.75 4.18 3.31 3hb0B1 ILE 469 HB -0.72 0.06 0.13 -0.04 1.89 1.33 3hb0B1 ILE 469 HG12 -0.32 -0.07 -0.02 -0.04 1.49 1.04 3hb0B1 ILE 469 HG13 -0.73 0.01 0.07 -0.04 1.21 0.52 3hb0B1 ILE 469 HG23 -0.08 0.00 -0.07 -0.04 0.93 0.74 3hb0B1 ILE 469 HD13 -0.23 -0.00 -0.02 -0.04 0.88 0.59 3hb0B1 GLU 470 H -0.01 0.11 -0.43 -0.55 8.60 7.73 3hb0B1 GLU 470 HA -0.10 -0.01 0.53 -0.75 4.29 3.95 3hb0B1 GLU 470 HB2 0.11 0.12 -0.06 -0.04 2.09 2.21 3hb0B1 GLU 470 HB3 0.19 -0.02 0.12 -0.04 1.99 2.23 3hb0B1 GLU 470 HG2 0.06 0.04 -0.01 -0.04 2.34 2.39 3hb0B1 GLU 470 HG3 0.05 -0.07 -0.05 -0.04 2.34 2.23 3hb0B1 ASN 471 H -0.02 0.64 -0.41 -0.55 8.53 8.20 3hb0B1 ASN 471 HA 0.22 0.17 0.83 -0.75 4.76 5.22 3hb0B1 ASN 471 HB2 0.23 0.14 0.12 -0.04 2.88 3.34 3hb0B1 ASN 471 HB3 0.31 -0.00 0.35 -0.04 2.79 3.41 3hb0B1 ASN 471 HD21 0.29 -0.04 -0.01 -0.04 7.03 7.23 3hb0B1 ASN 471 HD22 0.28 0.41 0.13 -0.04 7.74 8.51 3hb0B1 ILE 472 H -0.37 0.27 -0.25 -0.55 8.25 7.36 3hb0B1 ILE 472 HA -0.10 0.16 1.06 -0.75 4.18 4.55 3hb0B1 ILE 472 HB -0.30 0.08 0.12 -0.04 1.89 1.74 3hb0B1 ILE 472 HG12 -0.34 0.00 -0.20 -0.04 1.49 0.91 3hb0B1 ILE 472 HG13 -0.13 0.05 -0.36 -0.04 1.21 0.72 3hb0B1 ILE 472 HG23 -0.16 -0.04 -0.25 -0.04 0.93 0.44 3hb0B1 ILE 472 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.53 3hb0B1 TYR 473 H 0.19 0.89 0.36 -0.55 8.29 9.19 3hb0B1 TYR 473 HA -0.01 0.32 1.08 -0.75 4.56 5.20 3hb0B1 TYR 473 HB2 0.10 -0.01 0.08 -0.04 3.06 3.18 3hb0B1 TYR 473 HB3 0.08 -0.07 -0.07 -0.04 2.98 2.88 3hb0B1 TYR 473 HD2 0.13 0.02 -0.17 -0.04 7.15 7.09 3hb0B1 TYR 473 HE2 0.21 0.01 -0.14 -0.04 6.85 6.89 3hb0B1 SER 474 H 0.11 0.68 0.38 -0.55 8.46 9.08 3hb0B1 SER 474 HA 0.07 0.19 0.93 -0.75 4.49 4.92 3hb0B1 SER 474 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 3hb0B1 SER 474 HB3 0.07 0.20 0.35 -0.04 3.93 4.51 3hb0B1 ALA 475 H 0.07 0.69 0.13 -0.55 8.40 8.74 3hb0B1 ALA 475 HA 0.05 0.17 0.71 -0.75 4.34 4.52 3hb0B1 ALA 475 HB3 0.01 -0.04 -0.38 -0.04 1.41 0.96 3hb0B1 THR 476 H 0.06 0.16 -0.38 -0.55 8.28 7.58 3hb0B1 THR 476 HA 0.05 0.09 0.35 -0.75 4.39 4.13 3hb0B1 THR 476 HB 0.07 -0.06 -0.01 -0.04 4.32 4.28 3hb0B1 THR 476 HG23 0.07 0.02 -0.05 -0.04 1.22 1.22 3hb0B1 LYS 477 H 0.05 0.04 -0.21 -0.55 8.42 7.75 3hb0B1 LYS 477 HA 0.03 0.24 0.79 -0.75 4.32 4.63 3hb0B1 LYS 477 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 3hb0B1 LYS 477 HB3 0.04 0.06 -0.03 -0.04 1.79 1.81 3hb0B1 LYS 477 HG2 0.04 0.05 -0.05 -0.04 1.46 1.46 3hb0B1 LYS 477 HG3 0.06 -0.10 -0.06 -0.04 1.46 1.32 3hb0B1 LYS 477 HD2 0.06 0.14 0.04 -0.04 1.69 1.89 3hb0B1 LYS 477 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 3hb0B1 LYS 477 HE2 0.04 0.02 -0.01 -0.04 2.99 3.01 3hb0B1 LYS 477 HE3 0.06 -0.07 0.00 -0.04 2.99 2.94 3hb0B1 THR 478 H 0.03 0.07 0.01 -0.55 8.28 7.84 3hb0B1 THR 478 HA 0.01 0.15 0.43 -0.75 4.39 4.23 3hb0B1 THR 478 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 3hb0B1 THR 478 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 3hb0B1 GLY 479 H 0.00 0.17 -0.57 -0.55 8.43 7.49 3hb0B1 GLY 479 HA2 -0.03 0.11 0.28 -0.51 4.01 3.86 3hb0B1 GLY 479 HA3 -0.05 0.13 0.58 -0.51 4.01 4.16 3hb0B1 LYS 480 H -0.14 0.14 0.09 -0.55 8.42 7.96 3hb0B1 LYS 480 HA -0.24 0.13 0.47 -0.75 4.32 3.92 3hb0B1 LYS 480 HB2 -0.32 -0.01 -0.03 -0.04 1.87 1.46 3hb0B1 LYS 480 HB3 -0.80 0.11 -0.14 -0.04 1.79 0.92 3hb0B1 LYS 480 HG2 -0.07 0.03 -0.20 -0.04 1.46 1.18 3hb0B1 LYS 480 HG3 -0.07 -0.01 -0.10 -0.04 1.46 1.23 3hb0B1 LYS 480 HD2 -0.03 -0.13 -0.16 -0.04 1.69 1.33 3hb0B1 LYS 480 HD3 0.03 0.14 -0.14 -0.04 1.68 1.66 3hb0B1 LYS 480 HE2 0.08 0.02 -0.25 -0.04 2.99 2.79 3hb0B1 LYS 480 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.88 3hb0B1 GLU 481 H -0.25 0.09 -0.03 -0.55 8.60 7.87 3hb0B1 GLU 481 HA -0.39 0.14 0.33 -0.75 4.29 3.61 3hb0B1 GLU 481 HB2 -0.10 -0.03 0.10 -0.04 2.09 2.03 3hb0B1 GLU 481 HB3 -0.07 0.01 0.03 -0.04 1.99 1.91 3hb0B1 GLU 481 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.13 3hb0B1 GLU 481 HG3 0.05 0.10 0.06 -0.04 2.34 2.50 3hb0B1 SER 482 H -0.11 0.12 -0.49 -0.55 8.46 7.44 3hb0B1 SER 482 HA -0.04 0.09 0.36 -0.75 4.49 4.14 3hb0B1 SER 482 HB2 -0.04 0.14 -0.11 -0.04 3.95 3.91 3hb0B1 SER 482 HB3 -0.01 -0.04 -0.09 -0.04 3.93 3.76 3hb0B1 CYS 483 H -0.09 0.27 -0.23 -0.55 8.50 7.91 3hb0B1 CYS 483 HA -0.03 0.01 0.30 -0.75 4.58 4.10 3hb0B1 CYS 483 HB2 -0.03 0.08 0.02 -0.04 2.97 3.00 3hb0B1 CYS 483 HB3 -0.05 0.02 -0.11 -0.04 2.97 2.79 3hb0B1 PHE 484 H -0.04 0.51 -0.35 -0.55 8.34 7.91 3hb0B1 PHE 484 HA -0.15 0.03 0.29 -0.75 4.62 4.03 3hb0B1 PHE 484 HB2 -0.22 0.13 0.07 -0.04 3.15 3.08 3hb0B1 PHE 484 HB3 -0.23 0.05 -0.07 -0.04 3.06 2.77 3hb0B1 PHE 484 HD2 -0.08 0.00 -0.27 -0.04 7.28 6.88 3hb0B1 PHE 484 HE2 0.02 0.04 -0.14 -0.04 7.38 7.26 3hb0B1 PHE 484 HZ 0.08 -0.09 -0.12 -0.04 7.32 7.15 3hb0B1 GLU 485 H -0.05 0.41 -0.26 -0.55 8.60 8.15 3hb0B1 GLU 485 HA -0.12 0.06 0.40 -0.75 4.29 3.88 3hb0B1 GLU 485 HB2 -0.03 0.06 0.13 -0.04 2.09 2.22 3hb0B1 GLU 485 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 3hb0B1 GLU 485 HG2 -0.21 -0.01 0.07 -0.04 2.34 2.15 3hb0B1 GLU 485 HG3 -0.06 0.00 0.13 -0.04 2.34 2.37 3hb0B1 ARG 486 H -0.04 0.46 -0.10 -0.55 8.46 8.23 3hb0B1 ARG 486 HA 0.00 0.00 0.34 -0.75 4.34 3.93 3hb0B1 ARG 486 HB2 -0.08 0.13 0.11 -0.04 1.90 2.03 3hb0B1 ARG 486 HB3 0.07 -0.03 -0.06 -0.04 1.80 1.75 3hb0B1 ARG 486 HG2 0.03 -0.01 -0.00 -0.04 1.67 1.65 3hb0B1 ARG 486 HG3 0.02 0.10 -0.03 -0.04 1.67 1.72 3hb0B1 ARG 486 HD2 0.08 -0.04 -0.04 -0.04 3.22 3.17 3hb0B1 ARG 486 HD3 0.13 -0.05 -0.07 -0.04 3.22 3.20 3hb0B1 ILE 487 H -0.10 0.54 -0.26 -0.55 8.25 7.88 3hb0B1 ILE 487 HA 0.16 0.02 0.38 -0.75 4.18 3.99 3hb0B1 ILE 487 HB -0.06 0.10 0.04 -0.04 1.89 1.94 3hb0B1 ILE 487 HG12 -0.24 -0.01 -0.09 -0.04 1.49 1.11 3hb0B1 ILE 487 HG13 -0.62 0.05 -0.04 -0.04 1.21 0.56 3hb0B1 ILE 487 HG23 0.27 0.00 -0.17 -0.04 0.93 0.99 3hb0B1 ILE 487 HD13 -0.18 -0.03 -0.22 -0.04 0.88 0.40 3hb0B1 MET 488 H -0.12 0.43 -0.27 -0.55 8.47 7.96 3hb0B1 MET 488 HA -0.48 0.11 0.48 -0.75 4.52 3.87 3hb0B1 MET 488 HB2 -0.20 0.03 0.17 -0.04 2.15 2.11 3hb0B1 MET 488 HB3 -0.29 -0.02 -0.00 -0.04 2.03 1.67 3hb0B1 MET 488 HG2 -1.44 -0.01 -0.03 -0.04 2.63 1.10 3hb0B1 MET 488 HG3 -0.44 0.26 0.01 -0.04 2.56 2.35 3hb0B1 MET 488 HE3 -0.28 0.02 0.02 -0.04 2.10 1.82 3hb0B1 GLN 489 H -0.02 0.54 -0.08 -0.55 8.47 8.37 3hb0B1 GLN 489 HA 0.02 0.06 0.57 -0.75 4.36 4.26 3hb0B1 GLN 489 HB2 0.01 -0.05 0.07 -0.04 2.15 2.13 3hb0B1 GLN 489 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 3hb0B1 GLN 489 HG2 -0.01 0.41 0.12 -0.04 2.40 2.88 3hb0B1 GLN 489 HG3 0.01 0.10 0.03 -0.04 2.39 2.49 3hb0B1 GLN 489 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.79 3hb0B1 GLN 489 HE22 -0.00 0.04 -0.26 -0.04 7.69 7.42 3hb0B1 ARG 490 H 0.08 0.25 -0.50 -0.55 8.46 7.73 3hb0B1 ARG 490 HA -0.07 0.03 0.54 -0.75 4.34 4.09 3hb0B1 ARG 490 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 3hb0B1 ARG 490 HB3 0.10 0.09 0.11 -0.04 1.80 2.07 3hb0B1 ARG 490 HG2 -0.89 0.05 -0.27 -0.04 1.67 0.53 3hb0B1 ARG 490 HG3 -0.22 -0.08 0.03 -0.04 1.67 1.36 3hb0B1 ARG 490 HD2 0.12 -0.07 -0.04 -0.04 3.22 3.18 3hb0B1 ARG 490 HD3 0.20 0.02 -0.07 -0.04 3.22 3.34 3hb0B1 PHE 491 H 0.33 0.34 -0.20 -0.55 8.34 8.26 3hb0B1 PHE 491 HA 0.08 0.17 0.89 -0.75 4.62 5.01 3hb0B1 PHE 491 HB2 0.27 0.11 0.02 -0.04 3.15 3.50 3hb0B1 PHE 491 HB3 0.03 -0.03 0.06 -0.04 3.06 3.07 3hb0B1 PHE 491 HD2 0.12 0.17 -0.03 -0.04 7.28 7.50 3hb0B1 PHE 491 HE2 0.13 -0.04 -0.09 -0.04 7.38 7.34 3hb0B1 PHE 491 HZ 0.14 -0.03 -0.10 -0.04 7.32 7.30 3hb0B1 GLY 492 H 0.15 0.13 -0.31 -0.55 8.43 7.85 3hb0B1 GLY 492 HA2 0.09 -0.00 0.32 -0.51 4.01 3.91 3hb0B1 GLY 492 HA3 0.11 0.01 0.45 -0.51 4.01 4.06 3hb0B1 ARG 493 H 0.08 0.07 0.18 -0.55 8.46 8.24 3hb0B1 ARG 493 HA 0.14 0.27 0.76 -0.75 4.34 4.75 3hb0B1 ARG 493 HB2 0.05 -0.04 0.08 -0.04 1.90 1.95 3hb0B1 ARG 493 HB3 0.05 -0.03 0.06 -0.04 1.80 1.83 3hb0B1 ARG 493 HG2 0.06 0.09 0.21 -0.04 1.67 1.99 3hb0B1 ARG 493 HG3 0.05 -0.00 0.07 -0.04 1.67 1.74 3hb0B1 ARG 493 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 3hb0B1 ARG 493 HD3 0.03 0.00 -0.04 -0.04 3.22 3.18 3hb0B1 LYS 494 H 0.08 0.05 -0.05 -0.55 8.42 7.94 3hb0B1 LYS 494 HA 0.03 0.07 0.49 -0.75 4.32 4.16 3hb0B1 LYS 494 HB2 0.03 -0.11 0.10 -0.04 1.87 1.86 3hb0B1 LYS 494 HB3 0.04 0.07 0.04 -0.04 1.79 1.90 3hb0B1 LYS 494 HG2 0.01 0.10 0.17 -0.04 1.46 1.70 3hb0B1 LYS 494 HG3 0.01 -0.06 0.09 -0.04 1.46 1.46 3hb0B1 LYS 494 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 3hb0B1 LYS 494 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 3hb0B1 LYS 494 HE2 0.03 0.04 -0.08 -0.04 2.99 2.95 3hb0B1 LYS 494 HE3 0.01 0.09 -0.04 -0.04 2.99 3.00 3hb0B1 ALA 495 H 0.09 0.08 -0.60 -0.55 8.40 7.43 3hb0B1 ALA 495 HA -0.10 0.42 1.00 -0.75 4.34 4.91 3hb0B1 ALA 495 HB3 -0.28 -0.01 -0.13 -0.04 1.41 0.94 3hb0B1 VAL 496 H -0.24 0.47 0.36 -0.55 8.24 8.28 3hb0B1 VAL 496 HA -0.02 0.14 0.82 -0.75 4.13 4.30 3hb0B1 VAL 496 HB -0.19 -0.00 0.17 -0.04 2.12 2.06 3hb0B1 VAL 496 HG13 -0.10 -0.02 -0.12 -0.04 0.97 0.70 3hb0B1 VAL 496 HG23 -0.06 0.03 -0.03 -0.04 0.95 0.84 3hb0B1 TYR 497 H 0.17 0.22 0.13 -0.55 8.29 8.26 3hb0B1 TYR 497 HA -0.25 0.26 0.99 -0.75 4.56 4.81 3hb0B1 TYR 497 HB2 -0.12 -0.02 0.16 -0.04 3.06 3.04 3hb0B1 TYR 497 HB3 -0.21 -0.04 -0.05 -0.04 2.98 2.64 3hb0B1 TYR 497 HD2 -0.11 -0.01 -0.09 -0.04 7.15 6.90 3hb0B1 TYR 497 HE2 0.03 0.13 -0.11 -0.04 6.85 6.86 3hb0B1 VAL 498 H -0.42 0.49 0.21 -0.55 8.24 7.98 3hb0B1 VAL 498 HA -0.08 0.25 0.75 -0.75 4.13 4.30 3hb0B1 VAL 498 HB -0.68 -0.06 0.06 -0.04 2.12 1.40 3hb0B1 VAL 498 HG13 -0.12 -0.03 -0.26 -0.04 0.97 0.52 3hb0B1 VAL 498 HG23 -0.39 0.03 -0.14 -0.04 0.95 0.41 3hb0B1 VAL 499 H 0.05 0.82 0.27 -0.55 8.24 8.83 3hb0B1 VAL 499 HA -0.09 0.18 0.90 -0.75 4.13 4.36 3hb0B1 VAL 499 HB 0.37 0.02 0.10 -0.04 2.12 2.56 3hb0B1 VAL 499 HG13 0.28 -0.01 -0.17 -0.04 0.97 1.02 3hb0B1 VAL 499 HG23 -0.26 0.03 -0.15 -0.04 0.95 0.53 3hb0B1 ILE 500 H -0.13 0.61 0.21 -0.55 8.25 8.39 3hb0B1 ILE 500 HA -0.23 0.23 1.00 -0.75 4.18 4.43 3hb0B1 ILE 500 HB -0.75 -0.06 0.07 -0.04 1.89 1.12 3hb0B1 ILE 500 HG12 -0.46 0.02 -0.18 -0.04 1.49 0.84 3hb0B1 ILE 500 HG13 -0.46 0.02 -0.44 -0.04 1.21 0.29 3hb0B1 ILE 500 HG23 -0.33 -0.02 -0.13 -0.04 0.93 0.41 3hb0B1 ILE 500 HD13 -1.47 0.01 -0.13 -0.04 0.88 -0.76 3hb0B1 GLY 501 H -0.15 0.68 0.35 -0.55 8.43 8.76 3hb0B1 GLY 501 HA2 0.23 0.02 0.53 -0.51 4.01 4.28 3hb0B1 GLY 501 HA3 0.31 -0.04 0.35 -0.51 4.01 4.13 3hb0B1 ASP 502 H 0.24 0.04 0.17 -0.55 8.40 8.30 3hb0B1 ASP 502 HA 0.22 0.18 0.87 -0.75 4.63 5.15 3hb0B1 ASP 502 HB2 0.21 0.00 0.22 -0.04 2.71 3.10 3hb0B1 ASP 502 HB3 0.25 0.18 0.10 -0.04 2.70 3.19 3hb0B1 GLY 503 H 0.23 -0.03 0.07 -0.55 8.43 8.15 3hb0B1 GLY 503 HA2 0.12 0.27 0.85 -0.51 4.01 4.74 3hb0B1 GLY 503 HA3 0.13 -0.06 0.33 -0.51 4.01 3.90 3hb0B1 VAL 504 H 0.06 0.19 0.16 -0.55 8.24 8.11 3hb0B1 VAL 504 HA 0.01 0.18 0.43 -0.75 4.13 3.99 3hb0B1 VAL 504 HB 0.02 -0.02 0.09 -0.04 2.12 2.16 3hb0B1 VAL 504 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 3hb0B1 VAL 504 HG23 0.04 0.03 0.07 -0.04 0.95 1.04 3hb0B1 GLU 505 H 0.02 0.07 -0.06 -0.55 8.60 8.09 3hb0B1 GLU 505 HA -0.04 0.12 0.36 -0.75 4.29 3.97 3hb0B1 GLU 505 HB2 -0.01 0.08 0.11 -0.04 2.09 2.22 3hb0B1 GLU 505 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 3hb0B1 GLU 505 HG2 -0.10 0.02 -0.20 -0.04 2.34 2.02 3hb0B1 GLU 505 HG3 -0.10 0.01 -0.01 -0.04 2.34 2.20 3hb0B1 GLU 506 H 0.06 0.03 -0.31 -0.55 8.60 7.84 3hb0B1 GLU 506 HA 0.13 0.06 0.26 -0.75 4.29 3.98 3hb0B1 GLU 506 HB2 0.32 0.10 -0.13 -0.04 2.09 2.34 3hb0B1 GLU 506 HB3 0.44 0.15 -0.12 -0.04 1.99 2.41 3hb0B1 GLU 506 HG2 0.26 0.14 -0.03 -0.04 2.34 2.68 3hb0B1 GLU 506 HG3 0.13 -0.17 -0.01 -0.04 2.34 2.25 3hb0B1 GLU 507 H -0.18 0.20 -0.38 -0.55 8.60 7.69 3hb0B1 GLU 507 HA -1.80 0.12 0.34 -0.75 4.29 2.19 3hb0B1 GLU 507 HB2 -0.64 0.02 -0.02 -0.04 2.09 1.41 3hb0B1 GLU 507 HB3 -0.23 0.01 0.14 -0.04 1.99 1.87 3hb0B1 GLU 507 HG2 -0.19 -0.01 -0.21 -0.04 2.34 1.89 3hb0B1 GLU 507 HG3 -0.47 0.02 -0.08 -0.04 2.34 1.77 3hb0B1 GLN 508 H -0.14 0.58 -0.00 -0.55 8.47 8.36 3hb0B1 GLN 508 HA -0.08 0.08 0.48 -0.75 4.36 4.09 3hb0B1 GLN 508 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.16 3hb0B1 GLN 508 HB3 -0.03 0.00 0.01 -0.04 2.02 1.96 3hb0B1 GLN 508 HG2 -0.04 0.03 0.01 -0.04 2.40 2.35 3hb0B1 GLN 508 HG3 -0.06 0.04 0.05 -0.04 2.39 2.38 3hb0B1 GLN 508 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3hb0B1 GLN 508 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.65 3hb0B1 GLY 509 H -0.06 0.58 -0.07 -0.55 8.43 8.34 3hb0B1 GLY 509 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 3hb0B1 GLY 509 HA3 -0.06 -0.03 0.23 -0.51 4.01 3.64 3hb0B1 ALA 510 H 0.06 0.34 -0.54 -0.55 8.40 7.71 3hb0B1 ALA 510 HA 0.17 0.03 0.40 -0.75 4.34 4.19 3hb0B1 ALA 510 HB3 0.07 0.09 0.03 -0.04 1.41 1.56 3hb0B1 LYS 511 H -0.02 0.37 -0.06 -0.55 8.42 8.15 3hb0B1 LYS 511 HA 0.03 0.07 0.39 -0.75 4.32 4.06 3hb0B1 LYS 511 HB2 -0.02 0.01 0.17 -0.04 1.87 1.99 3hb0B1 LYS 511 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.72 3hb0B1 LYS 511 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 3hb0B1 LYS 511 HG3 -0.09 0.33 0.11 -0.04 1.46 1.76 3hb0B1 LYS 511 HD2 -0.05 -0.08 -0.05 -0.04 1.69 1.48 3hb0B1 LYS 511 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3hb0B1 LYS 511 HE2 -0.10 -0.03 -0.13 -0.04 2.99 2.69 3hb0B1 LYS 511 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.79 3hb0B1 LYS 512 H 0.07 0.53 -0.13 -0.55 8.42 8.33 3hb0B1 LYS 512 HA -0.02 0.00 0.37 -0.75 4.32 3.91 3hb0B1 LYS 512 HB2 0.21 0.09 0.10 -0.04 1.87 2.23 3hb0B1 LYS 512 HB3 -0.10 -0.03 -0.00 -0.04 1.79 1.61 3hb0B1 LYS 512 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 3hb0B1 LYS 512 HG3 0.03 0.12 -0.00 -0.04 1.46 1.57 3hb0B1 LYS 512 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.66 3hb0B1 LYS 512 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 3hb0B1 LYS 512 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 3hb0B1 LYS 512 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3hb0B1 HIS 513 H 0.29 0.29 -0.30 -0.55 8.41 8.15 3hb0B1 HIS 513 HA 0.00 0.14 0.72 -0.75 4.63 4.73 3hb0B1 HIS 513 HB2 0.02 0.06 0.07 -0.04 3.26 3.37 3hb0B1 HIS 513 HB3 -0.02 0.01 0.14 -0.04 3.20 3.29 3hb0B1 HIS 513 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 3hb0B1 HIS 513 HE1 0.00 -0.10 -0.04 -0.04 7.75 7.56 3hb0B1 ASN 514 H 0.05 0.41 -0.58 -0.55 8.53 7.86 3hb0B1 ASN 514 HA 0.04 -0.01 0.29 -0.75 4.76 4.34 3hb0B1 ASN 514 HB2 0.03 0.10 -0.26 -0.04 2.88 2.71 3hb0B1 ASN 514 HB3 0.03 -0.06 0.21 -0.04 2.79 2.94 3hb0B1 ASN 514 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 3hb0B1 ASN 514 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 3hb0B1 MET 515 H 0.09 0.55 -0.16 -0.55 8.47 8.40 3hb0B1 MET 515 HA 0.06 0.14 0.70 -0.75 4.52 4.67 3hb0B1 MET 515 HB2 0.05 -0.18 0.11 -0.04 2.15 2.09 3hb0B1 MET 515 HB3 0.02 0.26 0.08 -0.04 2.03 2.35 3hb0B1 MET 515 HG2 0.01 0.05 0.00 -0.04 2.63 2.66 3hb0B1 MET 515 HG3 0.07 -0.02 -0.11 -0.04 2.56 2.45 3hb0B1 MET 515 HE3 0.08 -0.04 -0.08 -0.04 2.10 2.02 3hb0B1 PRO 516 HA 0.11 -0.04 0.40 -0.51 4.44 4.41 3hb0B1 PRO 516 HB2 0.16 -0.02 -0.04 -0.04 2.28 2.33 3hb0B1 PRO 516 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 3hb0B1 PRO 516 HG2 -0.00 -0.04 -0.02 -0.04 2.03 1.92 3hb0B1 PRO 516 HG3 -0.01 0.02 -0.06 -0.04 2.03 1.94 3hb0B1 PRO 516 HD2 0.04 0.19 0.29 -0.04 3.68 4.16 3hb0B1 PRO 516 HD3 0.04 0.15 0.22 -0.04 3.65 4.02 3hb0B1 PHE 517 H 0.20 0.13 0.20 -0.55 8.34 8.32 3hb0B1 PHE 517 HA 0.13 0.35 1.14 -0.75 4.62 5.48 3hb0B1 PHE 517 HB2 0.06 0.12 -0.06 -0.04 3.15 3.23 3hb0B1 PHE 517 HB3 0.03 -0.07 0.07 -0.04 3.06 3.05 3hb0B1 PHE 517 HD2 0.06 0.04 -0.17 -0.04 7.28 7.17 3hb0B1 PHE 517 HE2 0.10 -0.10 -0.30 -0.04 7.38 7.03 3hb0B1 PHE 517 HZ 0.11 -0.06 -0.26 -0.04 7.32 7.07 3hb0B1 TRP 518 H -0.45 0.69 0.30 -0.55 7.97 7.97 3hb0B1 TRP 518 HA -0.25 0.13 0.87 -0.75 4.62 4.62 3hb0B1 TRP 518 HB2 -0.31 0.03 0.09 -0.04 3.23 3.00 3hb0B1 TRP 518 HB3 -0.22 -0.05 -0.06 -0.04 3.23 2.86 3hb0B1 TRP 518 HD1 -0.10 -0.02 -0.47 -0.04 7.22 6.59 3hb0B1 TRP 518 HE1 -0.02 0.06 -0.13 -0.04 10.20 10.07 3hb0B1 TRP 518 HE3 -0.06 -0.04 -0.07 -0.04 7.59 7.38 3hb0B1 TRP 518 HZ2 0.25 0.08 -0.10 -0.04 7.44 7.63 3hb0B1 TRP 518 HZ3 0.02 -0.05 -0.16 -0.04 7.13 6.90 3hb0B1 TRP 518 HH2 0.15 0.00 -0.08 -0.04 7.19 7.22 3hb0B1 ARG 519 H -0.25 0.20 0.09 -0.55 8.46 7.95 3hb0B1 ARG 519 HA -0.19 0.29 0.82 -0.75 4.34 4.51 3hb0B1 ARG 519 HB2 0.25 0.02 0.01 -0.04 1.90 2.13 3hb0B1 ARG 519 HB3 0.04 -0.02 0.14 -0.04 1.80 1.92 3hb0B1 ARG 519 HG2 0.14 -0.06 -0.30 -0.04 1.67 1.41 3hb0B1 ARG 519 HG3 0.28 0.02 -0.08 -0.04 1.67 1.85 3hb0B1 ARG 519 HD2 0.10 -0.02 -0.05 -0.04 3.22 3.20 3hb0B1 ARG 519 HD3 0.14 -0.01 -0.08 -0.04 3.22 3.22 3hb0B1 ILE 520 H 0.09 0.72 0.18 -0.55 8.25 8.69 3hb0B1 ILE 520 HA 0.13 0.06 0.79 -0.75 4.18 4.40 3hb0B1 ILE 520 HB 0.19 -0.06 -0.01 -0.04 1.89 1.97 3hb0B1 ILE 520 HG12 0.15 0.05 -0.31 -0.04 1.49 1.33 3hb0B1 ILE 520 HG13 0.08 0.05 -0.34 -0.04 1.21 0.96 3hb0B1 ILE 520 HG23 0.21 0.00 -0.13 -0.04 0.93 0.97 3hb0B1 ILE 520 HD13 0.12 -0.00 -0.13 -0.04 0.88 0.83 3hb0B1 SER 521 H 0.14 0.17 0.08 -0.55 8.46 8.30 3hb0B1 SER 521 HA 0.21 0.26 0.99 -0.75 4.49 5.19 3hb0B1 SER 521 HB2 0.12 0.00 0.12 -0.04 3.95 4.16 3hb0B1 SER 521 HB3 0.13 0.03 -0.01 -0.04 3.93 4.04 3hb0B1 CYS 522 H 0.21 0.15 0.09 -0.55 8.50 8.40 3hb0B1 CYS 522 HA 0.54 0.19 0.53 -0.75 4.58 5.09 3hb0B1 CYS 522 HB2 0.32 -0.01 0.13 -0.04 2.97 3.37 3hb0B1 CYS 522 HB3 0.17 0.21 -0.12 -0.04 2.97 3.19 3hb0B1 HIS 523 H 0.68 0.24 0.12 -0.55 8.41 8.91 3hb0B1 HIS 523 HA -0.76 0.10 0.34 -0.75 4.63 3.56 3hb0B1 HIS 523 HB2 0.16 0.03 0.15 -0.04 3.26 3.56 3hb0B1 HIS 523 HB3 0.10 0.02 0.08 -0.04 3.20 3.35 3hb0B1 HIS 523 HD2 -0.29 -0.17 0.01 -0.04 6.97 6.47 3hb0B1 HIS 523 HE1 0.10 0.29 -0.21 -0.04 7.75 7.89 3hb0B1 ALA 524 H 0.18 0.12 -0.15 -0.55 8.40 8.01 3hb0B1 ALA 524 HA 0.00 0.10 0.35 -0.75 4.34 4.04 3hb0B1 ALA 524 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 3hb0B1 ASP 525 H 0.08 0.22 -0.35 -0.55 8.40 7.80 3hb0B1 ASP 525 HA 0.08 0.09 0.47 -0.75 4.63 4.51 3hb0B1 ASP 525 HB2 0.11 0.05 0.20 -0.04 2.71 3.03 3hb0B1 ASP 525 HB3 0.11 0.13 0.13 -0.04 2.70 3.03 3hb0B1 LEU 526 H -0.05 0.34 -0.08 -0.55 8.37 8.03 3hb0B1 LEU 526 HA 0.01 0.03 0.37 -0.75 4.35 4.00 3hb0B1 LEU 526 HB2 -0.51 -0.04 0.13 -0.04 1.64 1.18 3hb0B1 LEU 526 HB3 -0.30 0.06 0.06 -0.04 1.64 1.42 3hb0B1 LEU 526 HG -0.22 0.10 -0.01 -0.04 1.64 1.47 3hb0B1 LEU 526 HD13 -0.98 -0.02 -0.05 -0.04 0.93 -0.16 3hb0B1 LEU 526 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.83 3hb0B1 GLU 527 H -0.03 0.44 -0.14 -0.55 8.60 8.33 3hb0B1 GLU 527 HA -0.12 0.05 0.39 -0.75 4.29 3.85 3hb0B1 GLU 527 HB2 -0.07 0.08 0.13 -0.04 2.09 2.19 3hb0B1 GLU 527 HB3 -0.12 -0.00 -0.01 -0.04 1.99 1.81 3hb0B1 GLU 527 HG2 -0.08 0.01 -0.01 -0.04 2.34 2.23 3hb0B1 GLU 527 HG3 -0.22 -0.01 -0.02 -0.04 2.34 2.04 3hb0B1 ALA 528 H 0.03 0.41 -0.22 -0.55 8.40 8.08 3hb0B1 ALA 528 HA 0.06 0.03 0.43 -0.75 4.34 4.11 3hb0B1 ALA 528 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 3hb0B1 LEU 529 H 0.13 0.59 -0.11 -0.55 8.37 8.43 3hb0B1 LEU 529 HA -0.11 0.02 0.38 -0.75 4.35 3.90 3hb0B1 LEU 529 HB2 0.11 -0.03 0.05 -0.04 1.64 1.73 3hb0B1 LEU 529 HB3 0.02 0.14 0.16 -0.04 1.64 1.93 3hb0B1 LEU 529 HG -0.30 -0.02 -0.43 -0.04 1.64 0.85 3hb0B1 LEU 529 HD13 -0.94 -0.01 -0.08 -0.04 0.93 -0.14 3hb0B1 LEU 529 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 3hb0B1 ARG 530 H -0.01 0.57 -0.16 -0.55 8.46 8.31 3hb0B1 ARG 530 HA -0.05 0.02 0.37 -0.75 4.34 3.92 3hb0B1 ARG 530 HB2 -0.02 0.07 0.11 -0.04 1.90 2.03 3hb0B1 ARG 530 HB3 -0.04 0.09 0.12 -0.04 1.80 1.93 3hb0B1 ARG 530 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.58 3hb0B1 ARG 530 HG3 -0.02 0.08 0.02 -0.04 1.67 1.70 3hb0B1 ARG 530 HD2 -0.03 0.04 -0.20 -0.04 3.22 2.98 3hb0B1 ARG 530 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.02 3hb0B1 HIS 531 H 0.09 0.48 -0.27 -0.55 8.41 8.16 3hb0B1 HIS 531 HA -0.04 0.01 0.45 -0.75 4.63 4.29 3hb0B1 HIS 531 HB2 -0.04 0.03 0.12 -0.04 3.26 3.32 3hb0B1 HIS 531 HB3 -0.02 0.14 0.18 -0.04 3.20 3.46 3hb0B1 HIS 531 HD2 -0.03 0.03 -0.15 -0.04 6.97 6.77 3hb0B1 HIS 531 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 3hb0B1 ALA 532 H 0.05 0.58 -0.16 -0.55 8.40 8.32 3hb0B1 ALA 532 HA 0.01 -0.02 0.37 -0.75 4.34 3.95 3hb0B1 ALA 532 HB3 0.12 0.05 0.02 -0.04 1.41 1.56 3hb0B1 LEU 533 H -0.13 0.51 -0.28 -0.55 8.37 7.93 3hb0B1 LEU 533 HA -0.10 -0.12 0.44 -0.75 4.35 3.81 3hb0B1 LEU 533 HB2 -0.12 0.20 0.17 -0.04 1.64 1.85 3hb0B1 LEU 533 HB3 -0.14 0.02 -0.01 -0.04 1.64 1.48 3hb0B1 LEU 533 HG -0.27 0.08 -0.04 -0.04 1.64 1.37 3hb0B1 LEU 533 HD13 -0.14 -0.00 -0.04 -0.04 0.93 0.71 3hb0B1 LEU 533 HD23 -0.36 -0.04 -0.05 -0.04 0.89 0.40 3hb0B1 GLU 534 H -0.12 0.46 -0.11 -0.55 8.60 8.28 3hb0B1 GLU 534 HA -0.08 0.03 0.37 -0.75 4.29 3.86 3hb0B1 GLU 534 HB2 -0.25 0.18 0.22 -0.04 2.09 2.21 3hb0B1 GLU 534 HB3 -0.11 -0.06 0.01 -0.04 1.99 1.79 3hb0B1 GLU 534 HG2 -0.07 0.21 0.07 -0.04 2.34 2.51 3hb0B1 GLU 534 HG3 -0.04 -0.09 0.01 -0.04 2.34 2.18 3hb0B1 LEU 535 H -0.19 0.39 -0.22 -0.55 8.37 7.81 3hb0B1 LEU 535 HA -0.07 0.12 0.62 -0.75 4.35 4.27 3hb0B1 LEU 535 HB2 -0.08 -0.03 0.07 -0.04 1.64 1.56 3hb0B1 LEU 535 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 3hb0B1 LEU 535 HG -0.58 0.14 0.02 -0.04 1.64 1.17 3hb0B1 LEU 535 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 3hb0B1 LEU 535 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 3hb0B1 GLU 536 H -0.04 0.33 -0.52 -0.55 8.60 7.82 3hb0B1 GLU 536 HA -0.01 0.01 0.34 -0.75 4.29 3.88 3hb0B1 GLU 536 HB2 0.01 0.20 0.22 -0.04 2.09 2.48 3hb0B1 GLU 536 HB3 0.00 -0.05 0.17 -0.04 1.99 2.07 3hb0B1 GLU 536 HG2 -0.02 0.06 -0.05 -0.04 2.34 2.29 3hb0B1 GLU 536 HG3 -0.02 0.03 -0.54 -0.04 2.34 1.77 3hb0B1 TYR 537 H 0.12 0.30 -0.21 -0.55 8.29 7.95 3hb0B1 TYR 537 HA 0.03 0.07 0.38 -0.75 4.56 4.28 3hb0B1 TYR 537 HB2 0.03 -0.01 0.04 -0.04 3.06 3.08 3hb0B1 TYR 537 HB3 0.03 -0.01 0.06 -0.04 2.98 3.02 3hb0B1 TYR 537 HD2 0.17 -0.00 -0.10 -0.04 7.15 7.18 3hb0B1 TYR 537 HE2 0.24 -0.03 -0.03 -0.04 6.85 6.99 3hb0B1 LEU 538 H 0.03 0.06 -0.64 -0.55 8.37 7.28 3hb0B1 LEU 538 HA -0.05 0.20 0.34 -0.75 4.35 4.08 3hb0B1 LEU 538 HB2 -0.07 0.02 -0.35 -0.04 1.64 1.19 3hb0B1 LEU 538 HB3 -0.21 -0.03 -0.27 -0.04 1.64 1.09 3hb0B1 LEU 538 HG 0.07 0.02 -0.09 -0.04 1.64 1.60 3hb0B1 LEU 538 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.82 3hb0B1 LEU 538 HD23 -1.17 -0.02 -0.13 -0.04 0.89 -0.46