============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 4 1.000 46.096 10.367 7.377 -99.200 -91.000 HIS 14 0.900 48.638 15.828 23.570 -99.200 -91.000 TYR 28 0.840 30.682 14.958 16.083 -99.200 -91.000 PHE 33 1.000 33.968 14.959 11.092 -99.200 -91.000 PHE 41 1.000 14.228 37.048 -9.705 -99.200 -91.000 HIS 50 0.900 14.068 44.401 -0.757 -99.200 -91.000 TRP 61 1.040 33.470 31.190 0.737 -99.200 -91.000 TRP6 61 1.020 33.322 29.122 -0.374 -99.200 -91.000 PHE 66 1.000 21.077 31.067 7.050 -99.200 -91.000 TYR 71 0.840 14.729 39.741 0.729 -99.200 -91.000 HIS 73 0.900 6.624 34.609 -1.243 -99.200 -91.000 TYR 82 0.840 15.395 29.857 -13.809 -99.200 -91.000 PHE 85 1.000 21.470 23.390 -13.826 -99.200 -91.000 PHE 94 1.000 24.874 19.370 -20.403 -99.200 -91.000 PHE 101 1.000 16.997 23.613 -13.293 -99.200 -91.000 TYR 104 0.840 15.117 16.761 -10.140 -99.200 -91.000 HIS 111 0.900 9.831 14.337 -2.580 -99.200 -91.000 TYR 112 0.840 17.345 18.575 0.360 -99.200 -91.000 HIS 113 0.900 12.226 14.861 5.817 -99.200 -91.000 TYR 118 0.840 23.923 21.772 8.711 -99.200 -91.000 HIS 119 0.900 22.362 17.236 8.090 -99.200 -91.000 HIS 123 0.900 24.065 21.225 4.328 -99.200 -91.000 HIS 132 0.900 28.024 29.356 -9.791 -99.200 -91.000 PHE 144 1.000 36.924 19.662 -12.750 -99.200 -91.000 PHE 154 1.000 20.907 15.701 -10.157 -99.200 -91.000 HIS 159 0.900 24.815 17.822 0.288 -99.200 -91.000 HIS 163 0.900 20.124 13.993 7.234 -99.200 -91.000 PHE 170 1.000 18.112 7.687 16.306 -99.200 -91.000 TYR 182 0.840 20.065 2.162 0.695 -99.200 -91.000 HIS 191 0.900 16.268 7.529 1.491 -99.200 -91.000 HIS 192 0.900 20.770 11.908 1.980 -99.200 -91.000 PHE 197 1.000 20.994 9.765 -10.326 -99.200 -91.000 HIS 204 0.900 4.766 17.373 -17.739 -99.200 -91.000 PHE 208 1.000 20.442 14.928 -15.178 -99.200 -91.000 HIS 235 0.900 37.686 15.164 6.886 -99.200 -91.000 TYR 262 0.840 35.756 8.711 -13.289 -99.200 -91.000 HIS 274 0.900 34.527 15.989 2.920 -99.200 -91.000 TYR 288 0.840 31.457 28.963 12.210 -99.200 -91.000 TRP 291 1.040 25.348 28.064 7.442 -99.200 -91.000 TRP6 291 1.020 23.461 27.016 6.508 -99.200 -91.000 PHE 299 1.000 25.603 17.288 15.312 -99.200 -91.000 PHE 300 1.000 22.503 20.692 21.880 -99.200 -91.000 HIS 320 0.900 19.505 19.306 29.941 -99.200 -91.000 PHE 331 1.000 33.436 21.183 12.130 -99.200 -91.000 TYR 334 0.840 42.431 18.525 17.160 -99.200 -91.000 HIS 337 0.900 44.155 25.512 9.569 -99.200 -91.000 TRP 340 1.040 37.758 24.541 3.836 -99.200 -91.000 TRP6 340 1.020 37.310 25.421 1.701 -99.200 -91.000 TRP 343 1.040 40.148 23.903 -2.203 -99.200 -91.000 TRP6 343 1.020 39.348 22.354 -3.802 -99.200 -91.000 TRP 364 1.040 33.046 36.274 17.674 -99.200 -91.000 TRP6 364 1.020 31.247 34.821 18.177 -99.200 -91.000 TYR 365 0.840 31.630 29.854 17.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g45A1 SER 247 HA 0.03 -0.04 0.25 -0.75 4.49 3.98 3g45A1 SER 247 HB2 0.02 0.11 0.07 -0.04 3.95 4.11 3g45A1 SER 247 HB3 0.03 0.05 0.11 -0.04 3.93 4.07 3g45A1 ASN 248 H 0.04 0.17 0.12 -0.55 8.53 8.31 3g45A1 ASN 248 HA 0.06 0.14 0.61 -0.75 4.76 4.81 3g45A1 ASN 248 HB2 0.03 -0.00 0.12 -0.04 2.88 2.99 3g45A1 ASN 248 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 3g45A1 ASN 248 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 3g45A1 ASN 248 HD22 0.02 -0.02 0.06 -0.04 7.74 7.76 3g45A1 LYS 249 H 0.06 0.09 -0.15 -0.55 8.42 7.87 3g45A1 LYS 249 HA 0.04 0.11 0.42 -0.75 4.32 4.14 3g45A1 LYS 249 HB2 0.04 0.04 0.07 -0.04 1.87 1.99 3g45A1 LYS 249 HB3 0.07 -0.03 0.10 -0.04 1.79 1.88 3g45A1 LYS 249 HG2 0.08 0.02 -0.20 -0.04 1.46 1.32 3g45A1 LYS 249 HG3 0.04 -0.01 -0.12 -0.04 1.46 1.33 3g45A1 LYS 249 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 3g45A1 LYS 249 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 3g45A1 LYS 249 HE2 0.04 0.02 -0.05 -0.04 2.99 2.97 3g45A1 LYS 249 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 3g45A1 PHE 250 H 0.21 0.13 -0.10 -0.55 8.34 8.02 3g45A1 PHE 250 HA 0.02 0.07 0.48 -0.75 4.62 4.44 3g45A1 PHE 250 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 3g45A1 PHE 250 HB3 0.01 0.12 0.07 -0.04 3.06 3.22 3g45A1 PHE 250 HD2 0.01 0.02 -0.14 -0.04 7.28 7.14 3g45A1 PHE 250 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 3g45A1 PHE 250 HZ 0.02 0.04 0.01 -0.04 7.32 7.34 3g45A1 LYS 251 H 0.20 0.36 -0.31 -0.55 8.42 8.11 3g45A1 LYS 251 HA 0.06 0.03 0.45 -0.75 4.32 4.10 3g45A1 ARG 252 H 0.03 0.71 -0.04 -0.55 8.46 8.61 3g45A1 ARG 252 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 3g45A1 MET 253 H -0.05 0.55 -0.24 -0.55 8.47 8.18 3g45A1 MET 253 HA -0.04 0.00 0.43 -0.75 4.52 4.16 3g45A1 MET 253 HB2 -0.04 0.05 0.09 -0.04 2.15 2.21 3g45A1 MET 253 HB3 -0.19 0.08 0.16 -0.04 2.03 2.05 3g45A1 MET 253 HG2 -0.05 -0.06 0.05 -0.04 2.63 2.54 3g45A1 MET 253 HG3 -0.03 -0.02 -0.01 -0.04 2.56 2.46 3g45A1 MET 253 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 3g45A1 LEU 254 H -0.26 0.67 -0.03 -0.55 8.37 8.20 3g45A1 LEU 254 HA -0.16 0.03 0.52 -0.75 4.35 3.99 3g45A1 LEU 254 HB2 -0.52 0.07 0.16 -0.04 1.64 1.32 3g45A1 LEU 254 HB3 -0.13 0.15 0.25 -0.04 1.64 1.87 3g45A1 LEU 254 HG -0.00 -0.03 -0.17 -0.04 1.64 1.39 3g45A1 LEU 254 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3g45A1 LEU 254 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 3g45A1 ASN 255 H -0.04 0.53 -0.08 -0.55 8.53 8.39 3g45A1 ASN 255 HA 0.01 0.04 0.38 -0.75 4.76 4.45 3g45A1 ASN 255 HB2 0.01 -0.02 0.08 -0.04 2.88 2.92 3g45A1 ASN 255 HB3 0.01 0.11 0.12 -0.04 2.79 2.99 3g45A1 ASN 255 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 3g45A1 ASN 255 HD22 -0.00 0.19 0.16 -0.04 7.74 8.05 3g45A1 ARG 256 H -0.00 0.40 -0.27 -0.55 8.46 8.03 3g45A1 ARG 256 HA 0.04 0.02 0.56 -0.75 4.34 4.20 3g45A1 ARG 256 HB2 0.01 0.18 0.18 -0.04 1.90 2.23 3g45A1 ARG 256 HB3 0.01 0.14 0.13 -0.04 1.80 2.04 3g45A1 ARG 256 HG2 0.06 -0.07 0.03 -0.04 1.67 1.65 3g45A1 ARG 256 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 3g45A1 ARG 256 HD2 0.04 0.01 -0.12 -0.04 3.22 3.11 3g45A1 ARG 256 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.16 3g45A1 GLU 257 H 0.02 0.54 -0.10 -0.55 8.60 8.50 3g45A1 GLU 257 HA 0.09 0.00 0.45 -0.75 4.29 4.07 3g45A1 GLU 257 HB2 0.02 0.25 0.27 -0.04 2.09 2.58 3g45A1 GLU 257 HB3 0.10 0.05 0.10 -0.04 1.99 2.19 3g45A1 GLU 257 HG2 0.08 0.02 0.04 -0.04 2.34 2.44 3g45A1 GLU 257 HG3 0.18 -0.06 0.07 -0.04 2.34 2.49 3g45A1 LEU 258 H 0.04 0.44 -0.22 -0.55 8.37 8.09 3g45A1 LEU 258 HA -0.02 0.04 0.55 -0.75 4.35 4.18 3g45A1 LEU 258 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 3g45A1 LEU 258 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 3g45A1 LEU 258 HG 0.04 0.15 0.04 -0.04 1.64 1.83 3g45A1 LEU 258 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 3g45A1 LEU 258 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.80 3g45A1 THR 259 H 0.04 0.50 -0.13 -0.55 8.28 8.15 3g45A1 THR 259 HA 0.02 0.04 0.58 -0.75 4.39 4.27 3g45A1 THR 259 HB 0.04 0.06 0.19 -0.04 4.32 4.57 3g45A1 THR 259 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 3g45A1 HIS 260 H 0.15 0.57 -0.11 -0.55 8.41 8.48 3g45A1 HIS 260 HA 0.03 0.03 0.38 -0.75 4.63 4.31 3g45A1 HIS 260 HB2 0.04 0.12 0.14 -0.04 3.26 3.51 3g45A1 HIS 260 HB3 0.07 0.10 0.09 -0.04 3.20 3.41 3g45A1 HIS 260 HD2 0.03 -0.00 -0.00 -0.04 6.97 6.95 3g45A1 HIS 260 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.71 3g45A1 LEU 261 H 0.12 0.40 -0.24 -0.55 8.37 8.11 3g45A1 LEU 261 HA 0.13 -0.01 0.42 -0.75 4.35 4.13 3g45A1 LEU 261 HB2 -0.09 0.06 0.12 -0.04 1.64 1.69 3g45A1 LEU 261 HB3 -0.10 0.10 0.15 -0.04 1.64 1.75 3g45A1 LEU 261 HG -0.12 0.13 -0.14 -0.04 1.64 1.48 3g45A1 LEU 261 HD13 -0.03 -0.04 0.06 -0.04 0.93 0.87 3g45A1 LEU 261 HD23 -0.86 -0.01 -0.06 -0.04 0.89 -0.08 3g45A1 SER 262 H 0.02 0.40 -0.42 -0.55 8.46 7.92 3g45A1 SER 262 HA 0.01 -0.02 0.14 -0.75 4.49 3.86 3g45A1 SER 262 HB2 0.01 0.01 0.14 -0.04 3.95 4.06 3g45A1 SER 262 HB3 0.01 0.16 0.20 -0.04 3.93 4.26 3g45A1 GLU 263 H 0.01 0.34 -0.58 -0.55 8.60 7.83 3g45A1 GLU 263 HA -0.01 0.11 0.79 -0.75 4.29 4.43 3g45A1 GLU 263 HB2 -0.11 0.12 0.05 -0.04 2.09 2.12 3g45A1 GLU 263 HB3 -0.07 -0.07 0.04 -0.04 1.99 1.86 3g45A1 GLU 263 HG2 -0.02 -0.01 -0.15 -0.04 2.34 2.11 3g45A1 GLU 263 HG3 -0.04 0.18 -0.07 -0.04 2.34 2.37 3g45A1 MET 264 H 0.05 0.28 -0.08 -0.55 8.47 8.16 3g45A1 MET 264 HA 0.04 0.05 0.49 -0.75 4.52 4.35 3g45A1 MET 264 HB2 0.08 0.05 0.20 -0.04 2.15 2.44 3g45A1 MET 264 HB3 0.08 -0.07 0.01 -0.04 2.03 2.01 3g45A1 MET 264 HG2 0.20 -0.02 0.05 -0.04 2.63 2.82 3g45A1 MET 264 HG3 0.23 0.19 0.06 -0.04 2.56 3.00 3g45A1 MET 264 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.13 3g45A1 SER 265 H 0.03 0.33 -0.09 -0.55 8.46 8.19 3g45A1 SER 265 HA 0.02 0.20 0.41 -0.75 4.49 4.37 3g45A1 SER 265 HB2 0.03 -0.12 0.18 -0.04 3.95 4.00 3g45A1 SER 265 HB3 0.03 0.30 0.03 -0.04 3.93 4.25 3g45A1 ARG 266 H 0.02 0.22 0.16 -0.55 8.46 8.31 3g45A1 ARG 266 HA 0.02 0.16 0.50 -0.75 4.34 4.27 3g45A1 ARG 266 HB2 0.02 0.06 0.13 -0.04 1.90 2.07 3g45A1 ARG 266 HB3 0.02 0.05 0.16 -0.04 1.80 1.98 3g45A1 ARG 266 HG2 0.02 0.06 0.04 -0.04 1.67 1.75 3g45A1 ARG 266 HG3 0.02 -0.12 0.00 -0.04 1.67 1.53 3g45A1 ARG 266 HD2 0.03 -0.05 -0.29 -0.04 3.22 2.87 3g45A1 ARG 266 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 3g45A1 SER 267 H 0.03 0.11 -0.08 -0.55 8.46 7.97 3g45A1 SER 267 HA 0.04 0.09 0.54 -0.75 4.49 4.40 3g45A1 SER 267 HB2 0.04 0.05 0.10 -0.04 3.95 4.09 3g45A1 SER 267 HB3 0.04 -0.01 0.02 -0.04 3.93 3.94 3g45A1 GLY 268 H 0.03 0.09 -0.32 -0.55 8.43 7.68 3g45A1 GLY 268 HA2 0.02 -0.00 0.39 -0.51 4.01 3.91 3g45A1 GLY 268 HA3 0.03 0.24 0.33 -0.51 4.01 4.11 3g45A1 ASN 269 H 0.02 0.41 -0.10 -0.55 8.53 8.32 3g45A1 ASN 269 HA 0.02 0.05 0.63 -0.75 4.76 4.70 3g45A1 ASN 269 HB2 0.02 0.21 0.19 -0.04 2.88 3.26 3g45A1 ASN 269 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 3g45A1 ASN 269 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 3g45A1 ASN 269 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.63 3g45A1 GLN 270 H 0.03 0.50 -0.15 -0.55 8.47 8.31 3g45A1 GLN 270 HA 0.05 0.04 0.51 -0.75 4.36 4.21 3g45A1 GLN 270 HB2 0.05 -0.12 0.11 -0.04 2.15 2.15 3g45A1 GLN 270 HB3 0.04 0.08 0.15 -0.04 2.02 2.24 3g45A1 GLN 270 HG2 0.04 0.20 0.29 -0.04 2.40 2.89 3g45A1 GLN 270 HG3 0.05 -0.04 -0.05 -0.04 2.39 2.30 3g45A1 GLN 270 HE21 0.04 0.18 0.03 -0.04 6.97 7.18 3g45A1 GLN 270 HE22 0.04 0.06 -0.03 -0.04 7.69 7.71 3g45A1 VAL 271 H 0.04 0.55 -0.08 -0.55 8.24 8.20 3g45A1 VAL 271 HA 0.11 0.02 0.49 -0.75 4.13 3.99 3g45A1 VAL 271 HB 0.01 0.08 0.09 -0.04 2.12 2.26 3g45A1 VAL 271 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.82 3g45A1 VAL 271 HG23 0.06 0.05 0.01 -0.04 0.95 1.02 3g45A1 SER 272 H 0.01 0.71 -0.18 -0.55 8.46 8.45 3g45A1 SER 272 HA -0.02 -0.01 0.49 -0.75 4.49 4.20 3g45A1 SER 272 HB2 -0.05 -0.01 0.02 -0.04 3.95 3.87 3g45A1 SER 272 HB3 0.00 0.06 0.17 -0.04 3.93 4.12 3g45A1 GLU 273 H 0.05 0.65 -0.13 -0.55 8.60 8.62 3g45A1 GLU 273 HA 0.03 0.03 0.55 -0.75 4.29 4.14 3g45A1 GLU 273 HB2 0.03 0.06 0.14 -0.04 2.09 2.29 3g45A1 GLU 273 HB3 0.06 0.03 0.16 -0.04 1.99 2.19 3g45A1 GLU 273 HG2 0.03 -0.03 -0.10 -0.04 2.34 2.20 3g45A1 GLU 273 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 3g45A1 TYR 274 H 0.18 0.44 -0.28 -0.55 8.29 8.07 3g45A1 TYR 274 HA -0.01 0.01 0.34 -0.75 4.56 4.15 3g45A1 TYR 274 HB2 0.02 -0.03 0.02 -0.04 3.06 3.02 3g45A1 TYR 274 HB3 0.07 0.11 0.14 -0.04 2.98 3.25 3g45A1 TYR 274 HD2 0.05 0.09 -0.12 -0.04 7.15 7.13 3g45A1 TYR 274 HE2 -0.14 -0.01 -0.06 -0.04 6.85 6.60 3g45A1 ILE 275 H 0.17 0.51 -0.17 -0.55 8.25 8.20 3g45A1 ILE 275 HA 0.37 -0.00 0.31 -0.75 4.18 4.10 3g45A1 ILE 275 HB 0.10 0.11 0.14 -0.04 1.89 2.20 3g45A1 ILE 275 HG12 0.31 -0.04 -0.02 -0.04 1.49 1.70 3g45A1 ILE 275 HG13 0.29 0.08 0.01 -0.04 1.21 1.56 3g45A1 ILE 275 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.89 3g45A1 ILE 275 HD13 0.05 0.00 -0.11 -0.04 0.88 0.79 3g45A1 SER 276 H 0.04 0.47 -0.15 -0.55 8.46 8.28 3g45A1 SER 276 HA 0.05 -0.01 0.42 -0.75 4.49 4.20 3g45A1 SER 276 HB2 0.00 0.10 0.12 -0.04 3.95 4.13 3g45A1 SER 276 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 3g45A1 ASN 277 H -0.08 0.47 -0.19 -0.55 8.53 8.18 3g45A1 ASN 277 HA -0.08 0.15 0.71 -0.75 4.76 4.79 3g45A1 ASN 277 HB2 -0.14 0.08 0.12 -0.04 2.88 2.90 3g45A1 ASN 277 HB3 -0.10 -0.11 0.18 -0.04 2.79 2.73 3g45A1 ASN 277 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.90 3g45A1 ASN 277 HD22 -0.03 0.05 -0.05 -0.04 7.74 7.66 3g45A1 THR 278 H -0.22 0.20 -0.54 -0.55 8.28 7.17 3g45A1 THR 278 HA -0.36 0.10 1.06 -0.75 4.39 4.43 3g45A1 THR 278 HB -1.02 0.05 0.06 -0.04 4.32 3.37 3g45A1 THR 278 HG23 -0.98 -0.04 -0.11 -0.04 1.22 0.04 3g45A1 PHE 279 H -0.01 0.69 0.25 -0.55 8.34 8.71 3g45A1 PHE 279 HA 0.07 0.33 0.54 -0.75 4.62 4.80 3g45A1 PHE 279 HB2 0.06 0.09 0.12 -0.04 3.15 3.39 3g45A1 PHE 279 HB3 0.11 -0.08 0.19 -0.04 3.06 3.24 3g45A1 PHE 279 HD2 0.04 0.04 0.06 -0.04 7.28 7.39 3g45A1 PHE 279 HE2 0.27 -0.00 -0.06 -0.04 7.38 7.55 3g45A1 PHE 279 HZ 0.32 -0.02 -0.04 -0.04 7.32 7.53 3g45A1 LEU 280 H 0.06 0.22 -0.08 -0.55 8.37 8.02 3g45A1 LEU 280 HA 0.14 0.01 0.88 -0.75 4.35 4.63 3g45A1 LEU 280 HB2 0.07 0.12 0.19 -0.04 1.64 1.99 3g45A1 LEU 280 HB3 0.06 0.04 -0.03 -0.04 1.64 1.67 3g45A1 LEU 280 HG 0.11 -0.07 0.05 -0.04 1.64 1.68 3g45A1 LEU 280 HD13 0.16 0.02 -0.17 -0.04 0.93 0.89 3g45A1 LEU 280 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3g45A1 ASP 281 H 0.07 0.03 0.12 -0.55 8.40 8.07 3g45A1 ASP 281 HA 0.02 0.22 0.75 -0.75 4.63 4.86 3g45A1 ASP 281 HB2 0.03 0.09 0.01 -0.04 2.71 2.80 3g45A1 ASP 281 HB3 0.04 -0.04 0.10 -0.04 2.70 2.76 3g45A1 THR 323 HA -0.00 0.00 0.14 -0.75 4.39 3.78 3g45A1 THR 323 HB -0.03 0.01 0.07 -0.04 4.32 4.33 3g45A1 THR 323 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 3g45A1 SER 324 H 0.05 0.23 0.15 -0.55 8.46 8.34 3g45A1 SER 324 HA 0.06 0.03 0.23 -0.75 4.49 4.05 3g45A1 SER 324 HB2 0.40 -0.03 0.14 -0.04 3.95 4.42 3g45A1 SER 324 HB3 0.15 0.04 0.21 -0.04 3.93 4.29 3g45A1 ILE 325 H 0.02 0.07 -0.06 -0.55 8.25 7.74 3g45A1 ILE 325 HA -0.01 0.10 0.05 -0.75 4.18 3.57 3g45A1 ILE 325 HB 0.00 -0.07 -0.03 -0.04 1.89 1.75 3g45A1 ILE 325 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.33 3g45A1 ILE 325 HG13 -0.04 0.06 -0.06 -0.04 1.21 1.13 3g45A1 ILE 325 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.65 3g45A1 ILE 325 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 3g45A1 SER 326 H -0.04 0.04 -0.47 -0.55 8.46 7.44 3g45A1 SER 326 HA -0.07 0.20 0.80 -0.75 4.49 4.68 3g45A1 SER 326 HB2 0.04 -0.04 0.04 -0.04 3.95 3.95 3g45A1 SER 326 HB3 -0.00 -0.09 -0.11 -0.04 3.93 3.68 3g45A1 ARG 327 H -0.12 0.21 0.13 -0.55 8.46 8.12 3g45A1 ARG 327 HA -0.18 0.04 0.63 -0.75 4.34 4.08 3g45A1 ARG 327 HB2 -0.26 0.09 0.07 -0.04 1.90 1.75 3g45A1 ARG 327 HB3 -0.70 -0.10 0.12 -0.04 1.80 1.08 3g45A1 ARG 327 HG2 -1.59 -0.04 -0.14 -0.04 1.67 -0.14 3g45A1 ARG 327 HG3 -0.46 0.02 0.02 -0.04 1.67 1.22 3g45A1 ARG 327 HD2 -0.16 0.01 -0.02 -0.04 3.22 3.01 3g45A1 ARG 327 HD3 -0.19 -0.04 -0.07 -0.04 3.22 2.88 3g45A1 PHE 328 H -0.21 0.48 0.13 -0.55 8.34 8.18 3g45A1 PHE 328 HA 0.14 0.15 0.60 -0.75 4.62 4.75 3g45A1 PHE 328 HB2 -0.02 0.00 0.03 -0.04 3.15 3.12 3g45A1 PHE 328 HB3 0.04 -0.06 0.10 -0.04 3.06 3.11 3g45A1 PHE 328 HD2 0.05 0.10 -0.01 -0.04 7.28 7.37 3g45A1 PHE 328 HE2 0.04 -0.04 -0.07 -0.04 7.38 7.26 3g45A1 PHE 328 HZ 0.03 0.08 0.01 -0.04 7.32 7.40 3g45A1 GLY 329 H 0.04 0.09 0.04 -0.55 8.43 8.05 3g45A1 GLY 329 HA2 -0.80 0.25 0.52 -0.51 4.01 3.47 3g45A1 GLY 329 HA3 -0.22 -0.02 0.25 -0.51 4.01 3.51 3g45A1 VAL 330 H 0.04 0.25 -0.56 -0.55 8.24 7.42 3g45A1 VAL 330 HA -0.00 0.17 0.57 -0.75 4.13 4.11 3g45A1 VAL 330 HB 0.03 0.17 -0.11 -0.04 2.12 2.17 3g45A1 VAL 330 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.67 3g45A1 VAL 330 HG23 0.04 -0.05 -0.16 -0.04 0.95 0.74 3g45A1 ASN 331 H 0.01 0.18 0.08 -0.55 8.53 8.26 3g45A1 ASN 331 HA 0.04 0.02 0.66 -0.75 4.76 4.73 3g45A1 ASN 331 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 3g45A1 ASN 331 HB3 -0.07 0.01 -0.09 -0.04 2.79 2.60 3g45A1 ASN 331 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.96 3g45A1 ASN 331 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 3g45A1 THR 332 H 0.08 0.28 0.17 -0.55 8.28 8.26 3g45A1 THR 332 HA 0.25 0.12 0.48 -0.75 4.39 4.49 3g45A1 THR 332 HB 0.08 0.16 -0.35 -0.04 4.32 4.18 3g45A1 THR 332 HG23 -0.07 -0.03 -0.18 -0.04 1.22 0.90 3g45A1 GLU 333 H 0.17 0.25 0.07 -0.55 8.60 8.55 3g45A1 GLU 333 HA 0.05 0.18 0.82 -0.75 4.29 4.58 3g45A1 GLU 333 HB2 0.03 0.04 0.21 -0.04 2.09 2.33 3g45A1 GLU 333 HB3 0.05 0.03 0.06 -0.04 1.99 2.09 3g45A1 GLU 333 HG2 0.04 -0.00 -0.10 -0.04 2.34 2.23 3g45A1 GLU 333 HG3 0.04 0.04 0.04 -0.04 2.34 2.43 3g45A1 ASN 334 H 0.02 0.14 -0.28 -0.55 8.53 7.87 3g45A1 ASN 334 HA -0.07 0.22 0.82 -0.75 4.76 4.98 3g45A1 ASN 334 HB2 -0.05 0.18 0.16 -0.04 2.88 3.13 3g45A1 ASN 334 HB3 -0.21 -0.07 0.22 -0.04 2.79 2.69 3g45A1 ASN 334 HD21 -0.06 0.06 -0.03 -0.04 7.03 6.96 3g45A1 ASN 334 HD22 -0.14 -0.03 0.02 -0.04 7.74 7.55 3g45A1 GLU 335 H 0.04 0.24 -0.23 -0.55 8.60 8.10 3g45A1 GLU 335 HA -0.06 0.09 0.14 -0.75 4.29 3.71 3g45A1 GLU 335 HB2 0.12 0.02 0.03 -0.04 2.09 2.22 3g45A1 GLU 335 HB3 0.32 0.07 0.03 -0.04 1.99 2.37 3g45A1 GLU 335 HG2 0.32 0.02 0.04 -0.04 2.34 2.68 3g45A1 GLU 335 HG3 0.11 -0.02 0.02 -0.04 2.34 2.41 3g45A1 ASP 336 H 0.03 0.06 -0.39 -0.55 8.40 7.56 3g45A1 ASP 336 HA 0.04 0.16 0.53 -0.75 4.63 4.61 3g45A1 ASP 336 HB2 0.06 -0.03 0.03 -0.04 2.71 2.74 3g45A1 ASP 336 HB3 -0.02 0.06 -0.06 -0.04 2.70 2.63 3g45A1 HIS 337 H 0.06 0.12 -0.04 -0.55 8.41 8.01 3g45A1 HIS 337 HA -0.27 0.10 0.61 -0.75 4.63 4.31 3g45A1 HIS 337 HB2 -0.83 0.05 0.15 -0.04 3.26 2.59 3g45A1 HIS 337 HB3 -1.82 0.01 -0.01 -0.04 3.20 1.34 3g45A1 HIS 337 HD2 -0.29 0.00 0.01 -0.04 6.97 6.64 3g45A1 HIS 337 HE1 -0.09 0.03 -0.01 -0.04 7.75 7.63 3g45A1 LEU 338 H -0.16 0.53 -0.15 -0.55 8.37 8.04 3g45A1 LEU 338 HA 0.01 0.02 0.40 -0.75 4.35 4.03 3g45A1 LEU 338 HB2 -0.20 0.09 -0.02 -0.04 1.64 1.47 3g45A1 LEU 338 HB3 -0.59 0.05 -0.04 -0.04 1.64 1.01 3g45A1 LEU 338 HG -0.43 0.00 -0.18 -0.04 1.64 0.99 3g45A1 LEU 338 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 3g45A1 LEU 338 HD23 -0.65 0.03 -0.15 -0.04 0.89 0.08 3g45A1 ALA 339 H -0.01 0.39 -0.25 -0.55 8.40 7.99 3g45A1 ALA 339 HA 0.23 0.04 0.35 -0.75 4.34 4.21 3g45A1 ALA 339 HB3 0.18 0.03 0.10 -0.04 1.41 1.68 3g45A1 LYS 340 H -0.03 0.34 -0.37 -0.55 8.42 7.81 3g45A1 LYS 340 HA 0.01 0.06 0.41 -0.75 4.32 4.05 3g45A1 LYS 340 HB2 -0.10 0.09 0.13 -0.04 1.87 1.95 3g45A1 LYS 340 HB3 -0.07 0.04 0.08 -0.04 1.79 1.80 3g45A1 LYS 340 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 3g45A1 LYS 340 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.37 3g45A1 LYS 340 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.52 3g45A1 LYS 340 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.49 3g45A1 LYS 340 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 3g45A1 LYS 340 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 3g45A1 GLU 341 H 0.03 0.44 -0.11 -0.55 8.60 8.42 3g45A1 GLU 341 HA 0.05 0.01 0.46 -0.75 4.29 4.06 3g45A1 GLU 341 HB2 0.09 0.14 0.10 -0.04 2.09 2.38 3g45A1 GLU 341 HB3 0.07 -0.06 -0.04 -0.04 1.99 1.92 3g45A1 GLU 341 HG2 0.28 0.18 -0.02 -0.04 2.34 2.74 3g45A1 GLU 341 HG3 0.19 -0.13 -0.21 -0.04 2.34 2.15 3g45A1 LEU 342 H 0.07 0.53 -0.26 -0.55 8.37 8.16 3g45A1 LEU 342 HA 0.07 0.01 0.34 -0.75 4.35 4.02 3g45A1 LEU 342 HB2 0.15 0.12 0.06 -0.04 1.64 1.92 3g45A1 LEU 342 HB3 0.14 -0.01 0.10 -0.04 1.64 1.82 3g45A1 LEU 342 HG 0.06 0.07 -0.02 -0.04 1.64 1.71 3g45A1 LEU 342 HD13 0.25 -0.01 -0.07 -0.04 0.93 1.05 3g45A1 LEU 342 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 3g45A1 GLU 343 H 0.06 0.35 -0.54 -0.55 8.60 7.92 3g45A1 GLU 343 HA 0.06 0.08 0.68 -0.75 4.29 4.37 3g45A1 GLU 343 HB2 0.04 0.24 0.10 -0.04 2.09 2.43 3g45A1 GLU 343 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 3g45A1 GLU 343 HG2 0.04 -0.05 0.06 -0.04 2.34 2.36 3g45A1 GLU 343 HG3 0.05 0.22 0.09 -0.04 2.34 2.66 3g45A1 ASP 344 H 0.06 0.52 -0.24 -0.55 8.40 8.19 3g45A1 ASP 344 HA 0.06 0.11 0.70 -0.75 4.63 4.75 3g45A1 ASP 344 HB2 0.04 0.18 0.13 -0.04 2.71 3.02 3g45A1 ASP 344 HB3 0.05 -0.12 0.10 -0.04 2.70 2.69 3g45A1 LEU 345 H 0.08 0.40 -0.49 -0.55 8.37 7.82 3g45A1 LEU 345 HA 0.09 -0.02 0.25 -0.75 4.35 3.92 3g45A1 LEU 345 HB2 0.09 0.15 0.15 -0.04 1.64 1.99 3g45A1 LEU 345 HB3 0.12 -0.01 0.02 -0.04 1.64 1.74 3g45A1 LEU 345 HG 0.11 0.04 -0.21 -0.04 1.64 1.55 3g45A1 LEU 345 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 3g45A1 LEU 345 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 3g45A1 ASN 346 H 0.12 0.09 -0.38 -0.55 8.53 7.82 3g45A1 ASN 346 HA 0.12 0.21 0.66 -0.75 4.76 5.00 3g45A1 ASN 346 HB2 0.08 -0.02 -0.01 -0.04 2.88 2.89 3g45A1 ASN 346 HB3 0.04 0.02 0.12 -0.04 2.79 2.93 3g45A1 ASN 346 HD21 0.11 0.02 -0.03 -0.04 7.03 7.09 3g45A1 ASN 346 HD22 0.07 -0.01 -0.01 -0.04 7.74 7.75 3g45A1 LYS 347 H 0.10 0.65 -0.23 -0.55 8.42 8.39 3g45A1 LYS 347 HA 0.14 0.18 0.99 -0.75 4.32 4.89 3g45A1 LYS 347 HB2 0.08 0.03 0.12 -0.04 1.87 2.05 3g45A1 LYS 347 HB3 0.11 -0.18 0.06 -0.04 1.79 1.74 3g45A1 LYS 347 HG2 0.08 0.03 -0.03 -0.04 1.46 1.50 3g45A1 LYS 347 HG3 0.08 0.01 -0.12 -0.04 1.46 1.39 3g45A1 LYS 347 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 3g45A1 LYS 347 HD3 0.06 -0.05 -0.02 -0.04 1.68 1.63 3g45A1 LYS 347 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.95 3g45A1 LYS 347 HE3 0.05 0.05 -0.02 -0.04 2.99 3.03 3g45A1 TRP 348 H 0.33 0.17 0.16 -0.55 7.97 8.08 3g45A1 TRP 348 HA 0.01 0.16 0.42 -0.75 4.62 4.46 3g45A1 TRP 348 HB2 -0.00 0.02 0.13 -0.04 3.23 3.34 3g45A1 TRP 348 HB3 -0.01 -0.04 -0.01 -0.04 3.23 3.12 3g45A1 TRP 348 HD1 -0.08 -0.03 -0.06 -0.04 7.22 7.01 3g45A1 TRP 348 HE1 -0.25 0.09 -0.24 -0.04 10.20 9.76 3g45A1 TRP 348 HE3 0.02 0.00 -0.01 -0.04 7.59 7.56 3g45A1 TRP 348 HZ2 -0.24 0.04 -0.02 -0.04 7.44 7.17 3g45A1 TRP 348 HZ3 0.05 0.14 0.06 -0.04 7.13 7.34 3g45A1 TRP 348 HH2 0.18 0.05 -0.06 -0.04 7.19 7.31 3g45A1 GLY 349 H 0.13 -0.01 -0.48 -0.55 8.43 7.53 3g45A1 GLY 349 HA2 0.01 0.11 0.69 -0.51 4.01 4.32 3g45A1 GLY 349 HA3 0.06 -0.05 0.25 -0.51 4.01 3.76 3g45A1 LEU 350 H -0.00 0.50 -0.27 -0.55 8.37 8.06 3g45A1 LEU 350 HA 0.02 -0.05 0.35 -0.75 4.35 3.91 3g45A1 LEU 350 HB2 0.03 0.30 -0.02 -0.04 1.64 1.90 3g45A1 LEU 350 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.56 3g45A1 LEU 350 HG 0.01 -0.06 -0.11 -0.04 1.64 1.43 3g45A1 LEU 350 HD13 0.04 -0.02 -0.29 -0.04 0.93 0.61 3g45A1 LEU 350 HD23 -0.04 -0.05 -0.60 -0.04 0.89 0.16 3g45A1 ASN 351 H 0.01 0.14 0.17 -0.55 8.53 8.31 3g45A1 ASN 351 HA 0.01 0.16 0.84 -0.75 4.76 5.01 3g45A1 ASN 351 HB2 0.03 0.15 0.13 -0.04 2.88 3.15 3g45A1 ASN 351 HB3 0.03 -0.03 0.23 -0.04 2.79 2.98 3g45A1 ASN 351 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 3g45A1 ASN 351 HD22 0.02 0.08 0.02 -0.04 7.74 7.83 3g45A1 ILE 352 H -0.13 0.30 0.11 -0.55 8.25 7.98 3g45A1 ILE 352 HA -0.09 0.12 0.27 -0.75 4.18 3.72 3g45A1 ILE 352 HB -0.11 0.14 -0.03 -0.04 1.89 1.85 3g45A1 ILE 352 HG12 -0.10 0.07 -0.15 -0.04 1.49 1.27 3g45A1 ILE 352 HG13 -0.14 -0.11 -0.01 -0.04 1.21 0.91 3g45A1 ILE 352 HG23 -0.40 0.01 -0.12 -0.04 0.93 0.37 3g45A1 ILE 352 HD13 -0.06 0.03 -0.12 -0.04 0.88 0.69 3g45A1 PHE 353 H -0.18 0.08 -0.16 -0.55 8.34 7.52 3g45A1 PHE 353 HA -0.17 0.13 0.51 -0.75 4.62 4.33 3g45A1 PHE 353 HB2 -0.19 -0.03 0.04 -0.04 3.15 2.93 3g45A1 PHE 353 HB3 -0.21 0.07 -0.01 -0.04 3.06 2.87 3g45A1 PHE 353 HD2 -0.29 -0.02 0.01 -0.04 7.28 6.95 3g45A1 PHE 353 HE2 -0.79 0.07 0.00 -0.04 7.38 6.63 3g45A1 PHE 353 HZ -2.23 0.05 -0.12 -0.04 7.32 4.98 3g45A1 ASN 354 H 0.01 0.11 -0.24 -0.55 8.53 7.88 3g45A1 ASN 354 HA -0.25 0.08 0.46 -0.75 4.76 4.30 3g45A1 ASN 354 HB2 0.01 0.12 0.09 -0.04 2.88 3.06 3g45A1 ASN 354 HB3 0.00 0.03 0.00 -0.04 2.79 2.78 3g45A1 ASN 354 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 3g45A1 ASN 354 HD22 0.04 0.04 0.04 -0.04 7.74 7.82 3g45A1 VAL 355 H -0.04 0.34 -0.25 -0.55 8.24 7.74 3g45A1 VAL 355 HA 0.01 0.04 0.34 -0.75 4.13 3.76 3g45A1 VAL 355 HB -0.05 0.11 0.05 -0.04 2.12 2.19 3g45A1 VAL 355 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 3g45A1 VAL 355 HG23 0.01 0.07 -0.06 -0.04 0.95 0.93 3g45A1 ALA 356 H -0.09 0.42 -0.34 -0.55 8.40 7.84 3g45A1 ALA 356 HA -0.07 -0.08 0.31 -0.75 4.34 3.74 3g45A1 ALA 356 HB3 -0.06 0.07 0.10 -0.04 1.41 1.47 3g45A1 GLY 357 H -0.20 0.46 -0.15 -0.55 8.43 7.99 3g45A1 GLY 357 HA2 -0.22 0.02 0.43 -0.51 4.01 3.73 3g45A1 GLY 357 HA3 -0.44 0.05 0.31 -0.51 4.01 3.42 3g45A1 TYR 358 H -0.29 0.56 -0.18 -0.55 8.29 7.83 3g45A1 TYR 358 HA -0.18 0.11 0.63 -0.75 4.56 4.37 3g45A1 TYR 358 HB2 -0.09 0.07 -0.03 -0.04 3.06 2.97 3g45A1 TYR 358 HB3 -0.10 -0.10 0.09 -0.04 2.98 2.83 3g45A1 TYR 358 HD2 -0.08 0.03 -0.19 -0.04 7.15 6.88 3g45A1 TYR 358 HE2 -0.04 0.01 -0.06 -0.04 6.85 6.72 3g45A1 SER 359 H -0.08 0.31 -0.52 -0.55 8.46 7.62 3g45A1 SER 359 HA -0.01 0.17 0.71 -0.75 4.49 4.61 3g45A1 SER 359 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 3g45A1 SER 359 HB3 -0.04 0.03 -0.15 -0.04 3.93 3.73 3g45A1 HIS 360 H -0.23 0.20 -0.25 -0.55 8.41 7.58 3g45A1 HIS 360 HA -0.03 0.04 0.29 -0.75 4.63 4.19 3g45A1 HIS 360 HB2 -0.02 0.15 -0.16 -0.04 3.26 3.20 3g45A1 HIS 360 HB3 -0.02 0.00 0.19 -0.04 3.20 3.33 3g45A1 HIS 360 HD2 -0.01 0.12 0.03 -0.04 6.97 7.06 3g45A1 HIS 360 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 3g45A1 ASN 361 H -0.05 0.53 -0.08 -0.55 8.53 8.38 3g45A1 ASN 361 HA -0.04 -0.06 0.28 -0.75 4.76 4.19 3g45A1 ASN 361 HB2 0.01 0.16 -0.15 -0.04 2.88 2.86 3g45A1 ASN 361 HB3 -0.01 -0.04 0.20 -0.04 2.79 2.90 3g45A1 ASN 361 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.88 3g45A1 ASN 361 HD22 -0.00 0.04 -0.11 -0.04 7.74 7.63 3g45A1 ARG 362 H -0.00 0.21 -0.45 -0.55 8.46 7.67 3g45A1 ARG 362 HA -0.01 0.18 0.73 -0.75 4.34 4.49 3g45A1 ARG 362 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 3g45A1 ARG 362 HB3 -0.00 -0.17 0.16 -0.04 1.80 1.75 3g45A1 ARG 362 HG2 0.02 0.17 -0.40 -0.04 1.67 1.42 3g45A1 ARG 362 HG3 0.03 0.10 -0.03 -0.04 1.67 1.72 3g45A1 ARG 362 HD2 -0.00 -0.09 0.03 -0.04 3.22 3.12 3g45A1 ARG 362 HD3 -0.00 0.03 0.05 -0.04 3.22 3.25 3g45A1 PRO 363 HA -0.03 0.09 0.23 -0.51 4.44 4.22 3g45A1 PRO 363 HB2 -0.08 0.07 -0.09 -0.04 2.28 2.15 3g45A1 PRO 363 HB3 -0.07 0.03 -0.00 -0.04 2.02 1.93 3g45A1 PRO 363 HG2 -0.08 0.04 -0.19 -0.04 2.03 1.76 3g45A1 PRO 363 HG3 -0.07 0.04 -0.08 -0.04 2.03 1.87 3g45A1 PRO 363 HD2 -0.04 0.28 -0.23 -0.04 3.68 3.64 3g45A1 PRO 363 HD3 -0.04 0.05 -0.20 -0.04 3.65 3.42 3g45A1 LEU 364 H -0.05 0.13 -0.33 -0.55 8.37 7.57 3g45A1 LEU 364 HA -0.05 0.12 0.50 -0.75 4.35 4.17 3g45A1 LEU 364 HB2 -0.14 0.06 0.17 -0.04 1.64 1.68 3g45A1 LEU 364 HB3 -0.07 -0.01 0.14 -0.04 1.64 1.65 3g45A1 LEU 364 HG -0.05 0.01 -0.21 -0.04 1.64 1.35 3g45A1 LEU 364 HD13 -0.08 -0.01 -1.74 -0.04 0.93 -0.94 3g45A1 LEU 364 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 3g45A1 THR 365 H -0.02 0.11 -0.08 -0.55 8.28 7.75 3g45A1 THR 365 HA -0.00 0.08 0.33 -0.75 4.39 4.05 3g45A1 THR 365 HB 0.01 0.04 0.05 -0.04 4.32 4.37 3g45A1 THR 365 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 3g45A1 CYS 366 H 0.03 0.44 -0.34 -0.55 8.50 8.09 3g45A1 CYS 366 HA 0.13 -0.11 0.25 -0.75 4.58 4.09 3g45A1 CYS 366 HB2 0.03 0.03 0.01 -0.04 2.97 3.00 3g45A1 CYS 366 HB3 0.03 0.05 0.04 -0.04 2.97 3.05 3g45A1 ILE 367 H 0.05 0.50 -0.17 -0.55 8.25 8.08 3g45A1 ILE 367 HA 0.08 0.00 0.33 -0.75 4.18 3.84 3g45A1 ILE 367 HB 0.01 0.21 0.19 -0.04 1.89 2.26 3g45A1 ILE 367 HG12 -0.00 0.06 -0.01 -0.04 1.49 1.50 3g45A1 ILE 367 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 3g45A1 ILE 367 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 3g45A1 ILE 367 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.78 3g45A1 MET 368 H 0.12 0.66 -0.16 -0.55 8.47 8.53 3g45A1 MET 368 HA 0.23 0.02 0.36 -0.75 4.52 4.38 3g45A1 MET 368 HB2 0.12 0.11 0.09 -0.04 2.15 2.44 3g45A1 MET 368 HB3 0.25 -0.05 -0.04 -0.04 2.03 2.14 3g45A1 MET 368 HG2 0.07 0.01 0.08 -0.04 2.63 2.75 3g45A1 MET 368 HG3 0.05 -0.03 -0.06 -0.04 2.56 2.48 3g45A1 MET 368 HE3 0.28 -0.00 -0.14 -0.04 2.10 2.19 3g45A1 TYR 369 H 0.34 0.53 -0.21 -0.55 8.29 8.41 3g45A1 TYR 369 HA 0.17 -0.00 0.45 -0.75 4.56 4.43 3g45A1 TYR 369 HB2 0.22 0.10 0.11 -0.04 3.06 3.45 3g45A1 TYR 369 HB3 0.15 0.02 0.14 -0.04 2.98 3.25 3g45A1 TYR 369 HD2 0.19 -0.02 -0.17 -0.04 7.15 7.11 3g45A1 TYR 369 HE2 0.03 0.08 -0.20 -0.04 6.85 6.71 3g45A1 ALA 370 H 0.25 0.57 -0.04 -0.55 8.40 8.63 3g45A1 ALA 370 HA 0.09 0.02 0.45 -0.75 4.34 4.15 3g45A1 ALA 370 HB3 0.12 0.03 0.13 -0.04 1.41 1.64 3g45A1 ILE 371 H 0.07 0.56 -0.16 -0.55 8.25 8.17 3g45A1 ILE 371 HA -0.28 0.05 0.32 -0.75 4.18 3.51 3g45A1 ILE 371 HB 0.16 0.05 0.10 -0.04 1.89 2.16 3g45A1 ILE 371 HG12 -0.59 0.01 -0.01 -0.04 1.49 0.87 3g45A1 ILE 371 HG13 -0.11 0.10 0.05 -0.04 1.21 1.21 3g45A1 ILE 371 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.61 3g45A1 ILE 371 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.66 3g45A1 PHE 372 H 0.25 0.55 -0.19 -0.55 8.34 8.39 3g45A1 PHE 372 HA -0.10 0.00 0.42 -0.75 4.62 4.19 3g45A1 PHE 372 HB2 -0.45 0.24 0.18 -0.04 3.15 3.08 3g45A1 PHE 372 HB3 -0.49 -0.16 -0.03 -0.04 3.06 2.34 3g45A1 PHE 372 HD2 -0.11 0.02 -0.06 -0.04 7.28 7.09 3g45A1 PHE 372 HE2 0.16 0.01 -0.11 -0.04 7.38 7.40 3g45A1 PHE 372 HZ 0.25 0.01 -0.07 -0.04 7.32 7.47 3g45A1 GLN 373 H -0.16 0.66 -0.10 -0.55 8.47 8.33 3g45A1 GLN 373 HA -0.16 -0.05 0.62 -0.75 4.36 4.02 3g45A1 GLN 373 HB2 -0.11 0.09 0.19 -0.04 2.15 2.27 3g45A1 GLN 373 HB3 -0.10 -0.02 0.02 -0.04 2.02 1.88 3g45A1 GLN 373 HG2 -0.76 0.02 0.03 -0.04 2.40 1.65 3g45A1 GLN 373 HG3 -0.34 0.07 -0.04 -0.04 2.39 2.03 3g45A1 GLN 373 HE21 -0.02 -0.07 0.02 -0.04 6.97 6.86 3g45A1 GLN 373 HE22 0.02 0.14 0.02 -0.04 7.69 7.83 3g45A1 GLU 374 H -0.05 0.73 0.02 -0.55 8.60 8.76 3g45A1 GLU 374 HA 0.00 -0.02 0.36 -0.75 4.29 3.88 3g45A1 GLU 374 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 3g45A1 GLU 374 HB3 -0.05 0.09 0.21 -0.04 1.99 2.20 3g45A1 GLU 374 HG2 0.23 -0.02 -0.07 -0.04 2.34 2.44 3g45A1 GLU 374 HG3 0.14 0.04 -0.32 -0.04 2.34 2.16 3g45A1 ARG 375 H -0.05 0.51 -0.21 -0.55 8.46 8.15 3g45A1 ARG 375 HA 0.01 0.15 0.58 -0.75 4.34 4.32 3g45A1 ARG 375 HB2 -0.10 0.01 0.04 -0.04 1.90 1.81 3g45A1 ARG 375 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.75 3g45A1 ARG 375 HG2 0.10 0.02 -0.04 -0.04 1.67 1.71 3g45A1 ARG 375 HG3 0.13 0.02 -0.03 -0.04 1.67 1.74 3g45A1 ARG 375 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.12 3g45A1 ARG 375 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 3g45A1 ASP 376 H -0.06 0.37 -0.47 -0.55 8.40 7.70 3g45A1 ASP 376 HA -0.06 0.01 0.37 -0.75 4.63 4.20 3g45A1 ASP 376 HB2 -0.04 0.10 -0.26 -0.04 2.71 2.46 3g45A1 ASP 376 HB3 -0.06 0.12 0.17 -0.04 2.70 2.89 3g45A1 LEU 377 H -0.11 0.59 0.09 -0.55 8.37 8.40 3g45A1 LEU 377 HA -0.04 0.10 0.30 -0.75 4.35 3.95 3g45A1 LEU 377 HB2 -0.49 -0.00 0.10 -0.04 1.64 1.20 3g45A1 LEU 377 HB3 -0.18 -0.02 -0.04 -0.04 1.64 1.35 3g45A1 LEU 377 HG -0.20 0.06 -0.23 -0.04 1.64 1.23 3g45A1 LEU 377 HD13 -0.72 0.00 -0.13 -0.04 0.93 0.04 3g45A1 LEU 377 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 3g45A1 LEU 378 H -0.01 0.22 -0.06 -0.55 8.37 7.97 3g45A1 LEU 378 HA 0.09 0.07 0.38 -0.75 4.35 4.13 3g45A1 LEU 378 HB2 -0.07 -0.04 0.02 -0.04 1.64 1.51 3g45A1 LEU 378 HB3 -0.04 0.20 -0.02 -0.04 1.64 1.74 3g45A1 LEU 378 HG -0.16 -0.05 -0.07 -0.04 1.64 1.32 3g45A1 LEU 378 HD13 -0.31 0.00 -0.07 -0.04 0.93 0.51 3g45A1 LEU 378 HD23 -0.45 0.02 -0.14 -0.04 0.89 0.27 3g45A1 LYS 379 H -0.04 0.11 -0.23 -0.55 8.42 7.72 3g45A1 LYS 379 HA -0.02 0.05 0.49 -0.75 4.32 4.09 3g45A1 LYS 379 HB2 -0.05 0.07 0.09 -0.04 1.87 1.94 3g45A1 LYS 379 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.71 3g45A1 LYS 379 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 3g45A1 LYS 379 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.35 3g45A1 LYS 379 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 3g45A1 LYS 379 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 3g45A1 LYS 379 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 3g45A1 LYS 379 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3g45A1 THR 380 H -0.11 0.45 -0.09 -0.55 8.28 7.99 3g45A1 THR 380 HA -0.20 0.01 0.30 -0.75 4.39 3.74 3g45A1 THR 380 HB -0.62 0.02 0.07 -0.04 4.32 3.75 3g45A1 THR 380 HG23 -0.53 -0.04 0.01 -0.04 1.22 0.62 3g45A1 PHE 381 H 0.03 0.47 -0.31 -0.55 8.34 7.97 3g45A1 PHE 381 HA 0.04 0.15 0.73 -0.75 4.62 4.78 3g45A1 PHE 381 HB2 0.09 0.10 0.03 -0.04 3.15 3.33 3g45A1 PHE 381 HB3 0.10 -0.05 0.07 -0.04 3.06 3.14 3g45A1 PHE 381 HD2 0.04 0.08 -0.03 -0.04 7.28 7.32 3g45A1 PHE 381 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.22 3g45A1 PHE 381 HZ 0.01 -0.23 -0.35 -0.04 7.32 6.71 3g45A1 ARG 382 H 0.04 0.40 -0.43 -0.55 8.46 7.91 3g45A1 ARG 382 HA 0.04 0.02 0.33 -0.75 4.34 3.97 3g45A1 ARG 382 HB2 0.07 0.05 0.06 -0.04 1.90 2.04 3g45A1 ARG 382 HB3 0.04 -0.10 0.11 -0.04 1.80 1.81 3g45A1 ARG 382 HG2 0.01 0.18 -0.02 -0.04 1.67 1.80 3g45A1 ARG 382 HG3 0.04 0.03 -0.24 -0.04 1.67 1.46 3g45A1 ARG 382 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3g45A1 ARG 382 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3g45A1 ILE 383 H 0.08 0.61 0.02 -0.55 8.25 8.41 3g45A1 ILE 383 HA 0.06 0.13 0.86 -0.75 4.18 4.49 3g45A1 ILE 383 HB 0.07 -0.12 0.06 -0.04 1.89 1.86 3g45A1 ILE 383 HG12 0.10 0.23 -0.06 -0.04 1.49 1.72 3g45A1 ILE 383 HG13 0.20 -0.05 -0.31 -0.04 1.21 1.01 3g45A1 ILE 383 HG23 0.11 0.01 -0.07 -0.04 0.93 0.94 3g45A1 ILE 383 HD13 0.21 -0.05 -0.08 -0.04 0.88 0.92 3g45A1 SER 384 H 0.05 0.15 0.09 -0.55 8.46 8.20 3g45A1 SER 384 HA 0.04 0.16 0.53 -0.75 4.49 4.46 3g45A1 SER 384 HB2 0.03 -0.01 0.12 -0.04 3.95 4.05 3g45A1 SER 384 HB3 0.02 0.14 0.09 -0.04 3.93 4.14 3g45A1 SER 385 H 0.07 0.22 0.16 -0.55 8.46 8.36 3g45A1 SER 385 HA 0.21 0.11 0.44 -0.75 4.49 4.50 3g45A1 SER 385 HB2 0.11 -0.05 0.10 -0.04 3.95 4.06 3g45A1 SER 385 HB3 0.23 0.12 0.04 -0.04 3.93 4.27 3g45A1 ASP 386 H 0.07 0.04 -0.25 -0.55 8.40 7.72 3g45A1 ASP 386 HA 0.06 0.13 0.41 -0.75 4.63 4.48 3g45A1 ASP 386 HB2 0.02 -0.06 0.08 -0.04 2.71 2.71 3g45A1 ASP 386 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.67 3g45A1 THR 387 H 0.06 0.04 -0.20 -0.55 8.28 7.64 3g45A1 THR 387 HA 0.07 0.35 0.40 -0.75 4.39 4.46 3g45A1 THR 387 HB 0.06 0.03 0.03 -0.04 4.32 4.40 3g45A1 THR 387 HG23 0.02 0.06 -0.49 -0.04 1.22 0.77 3g45A1 PHE 388 H 0.21 0.46 -0.26 -0.55 8.34 8.20 3g45A1 PHE 388 HA -0.04 0.03 0.30 -0.75 4.62 4.15 3g45A1 PHE 388 HB2 -0.03 0.05 -0.02 -0.04 3.15 3.11 3g45A1 PHE 388 HB3 0.06 0.08 0.07 -0.04 3.06 3.23 3g45A1 PHE 388 HD2 -0.05 0.02 -0.12 -0.04 7.28 7.09 3g45A1 PHE 388 HE2 -0.62 -0.01 -0.20 -0.04 7.38 6.50 3g45A1 PHE 388 HZ -0.82 0.03 -0.18 -0.04 7.32 6.31 3g45A1 ILE 389 H 0.18 0.63 -0.11 -0.55 8.25 8.39 3g45A1 ILE 389 HA -0.01 -0.01 0.49 -0.75 4.18 3.89 3g45A1 ILE 389 HB 0.06 0.04 0.18 -0.04 1.89 2.13 3g45A1 ILE 389 HG12 0.01 -0.01 0.12 -0.04 1.49 1.57 3g45A1 ILE 389 HG13 0.30 -0.09 0.08 -0.04 1.21 1.46 3g45A1 ILE 389 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3g45A1 ILE 389 HD13 -0.04 0.00 -0.00 -0.04 0.88 0.80 3g45A1 THR 390 H 0.04 0.60 -0.07 -0.55 8.28 8.30 3g45A1 THR 390 HA 0.01 -0.04 0.39 -0.75 4.39 4.00 3g45A1 THR 390 HB 0.08 0.24 0.16 -0.04 4.32 4.75 3g45A1 THR 390 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.13 3g45A1 TYR 391 H 0.06 0.66 -0.12 -0.55 8.29 8.34 3g45A1 TYR 391 HA -0.07 0.05 0.50 -0.75 4.56 4.28 3g45A1 TYR 391 HB2 -0.12 0.10 0.18 -0.04 3.06 3.19 3g45A1 TYR 391 HB3 -0.26 0.04 0.14 -0.04 2.98 2.86 3g45A1 TYR 391 HD2 -0.16 0.05 -0.17 -0.04 7.15 6.83 3g45A1 TYR 391 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.64 3g45A1 MET 392 H -0.19 0.65 -0.09 -0.55 8.47 8.29 3g45A1 MET 392 HA -0.23 0.00 0.37 -0.75 4.52 3.91 3g45A1 MET 392 HB2 -0.24 0.12 0.19 -0.04 2.15 2.17 3g45A1 MET 392 HB3 -0.15 -0.18 0.05 -0.04 2.03 1.71 3g45A1 MET 392 HG2 -0.98 0.20 0.06 -0.04 2.63 1.87 3g45A1 MET 392 HG3 -0.71 -0.05 -0.04 -0.04 2.56 1.72 3g45A1 MET 392 HE3 -0.06 -0.01 -0.15 -0.04 2.10 1.83 3g45A1 MET 393 H -0.09 0.62 -0.24 -0.55 8.47 8.21 3g45A1 MET 393 HA -0.05 -0.03 0.64 -0.75 4.52 4.33 3g45A1 MET 393 HB2 -0.03 0.15 0.15 -0.04 2.15 2.38 3g45A1 MET 393 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.94 3g45A1 MET 393 HG2 -0.02 -0.10 0.05 -0.04 2.63 2.51 3g45A1 MET 393 HG3 -0.03 0.14 0.06 -0.04 2.56 2.68 3g45A1 MET 393 HE3 -0.01 -0.02 0.04 -0.04 2.10 2.07 3g45A1 THR 394 H -0.11 0.51 -0.10 -0.55 8.28 8.03 3g45A1 THR 394 HA 0.03 0.02 0.51 -0.75 4.39 4.20 3g45A1 THR 394 HB -0.22 0.14 0.19 -0.04 4.32 4.38 3g45A1 THR 394 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.03 3g45A1 LEU 395 H -0.35 0.62 -0.10 -0.55 8.37 7.99 3g45A1 LEU 395 HA -0.18 0.05 0.44 -0.75 4.35 3.90 3g45A1 LEU 395 HB2 -0.68 0.08 0.04 -0.04 1.64 1.04 3g45A1 LEU 395 HB3 -0.25 0.03 0.08 -0.04 1.64 1.46 3g45A1 LEU 395 HG 0.09 -0.04 -0.30 -0.04 1.64 1.35 3g45A1 LEU 395 HD13 -0.14 -0.00 -0.04 -0.04 0.93 0.71 3g45A1 LEU 395 HD23 -0.04 -0.00 -0.22 -0.04 0.89 0.59 3g45A1 GLU 396 H -0.05 0.51 -0.13 -0.55 8.60 8.38 3g45A1 GLU 396 HA 0.13 -0.07 0.44 -0.75 4.29 4.03 3g45A1 GLU 396 HB2 -0.02 0.00 0.21 -0.04 2.09 2.24 3g45A1 GLU 396 HB3 -0.00 0.16 0.19 -0.04 1.99 2.30 3g45A1 GLU 396 HG2 0.01 0.13 -0.01 -0.04 2.34 2.43 3g45A1 GLU 396 HG3 0.00 -0.09 0.12 -0.04 2.34 2.33 3g45A1 ASP 397 H 0.03 0.48 -0.32 -0.55 8.40 8.04 3g45A1 ASP 397 HA 0.01 -0.01 0.44 -0.75 4.63 4.32 3g45A1 ASP 397 HB2 0.04 0.12 0.22 -0.04 2.71 3.05 3g45A1 ASP 397 HB3 -0.11 -0.07 0.03 -0.04 2.70 2.51 3g45A1 HIS 398 H 0.19 0.36 -0.34 -0.55 8.41 8.07 3g45A1 HIS 398 HA 0.06 0.09 0.73 -0.75 4.63 4.75 3g45A1 HIS 398 HB2 -0.10 0.09 0.13 -0.04 3.26 3.35 3g45A1 HIS 398 HB3 -0.06 -0.12 0.12 -0.04 3.20 3.09 3g45A1 HIS 398 HD2 0.01 -0.05 0.00 -0.04 6.97 6.90 3g45A1 HIS 398 HE1 -0.03 -0.06 -0.02 -0.04 7.75 7.60 3g45A1 TYR 399 H 0.23 0.41 -0.13 -0.55 8.29 8.24 3g45A1 TYR 399 HA 0.02 -0.03 0.88 -0.75 4.56 4.67 3g45A1 TYR 399 HB2 0.01 0.23 0.23 -0.04 3.06 3.49 3g45A1 TYR 399 HB3 0.01 -0.23 0.07 -0.04 2.98 2.80 3g45A1 TYR 399 HD2 -0.04 0.15 -0.08 -0.04 7.15 7.15 3g45A1 TYR 399 HE2 -0.12 0.04 -0.25 -0.04 6.85 6.48 3g45A1 HIS 400 H 0.10 0.23 0.19 -0.55 8.41 8.39 3g45A1 HIS 400 HA 0.05 0.22 0.78 -0.75 4.63 4.93 3g45A1 HIS 400 HB2 0.09 0.01 0.09 -0.04 3.26 3.42 3g45A1 HIS 400 HB3 0.05 -0.11 0.00 -0.04 3.20 3.10 3g45A1 HIS 400 HD2 0.03 0.06 -0.52 -0.04 6.97 6.50 3g45A1 HIS 400 HE1 0.07 -0.04 -0.11 -0.04 7.75 7.62 3g45A1 SER 401 H 0.10 0.23 0.19 -0.55 8.46 8.43 3g45A1 SER 401 HA 0.07 0.09 0.41 -0.75 4.49 4.31 3g45A1 SER 401 HB2 0.03 0.02 -0.01 -0.04 3.95 3.95 3g45A1 SER 401 HB3 0.03 -0.01 0.11 -0.04 3.93 4.01 3g45A1 ASP 402 H 0.09 0.04 -0.18 -0.55 8.40 7.80 3g45A1 ASP 402 HA 0.04 0.13 0.55 -0.75 4.63 4.60 3g45A1 ASP 402 HB2 0.04 0.02 0.09 -0.04 2.71 2.83 3g45A1 ASP 402 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 3g45A1 VAL 403 H 0.12 0.28 -0.57 -0.55 8.24 7.52 3g45A1 VAL 403 HA 0.08 0.12 0.74 -0.75 4.13 4.32 3g45A1 VAL 403 HB 0.12 0.21 -0.03 -0.04 2.12 2.39 3g45A1 VAL 403 HG13 0.08 -0.05 -0.20 -0.04 0.97 0.76 3g45A1 VAL 403 HG23 0.15 0.02 -0.26 -0.04 0.95 0.82 3g45A1 ALA 404 H 0.06 0.16 0.07 -0.55 8.40 8.14 3g45A1 ALA 404 HA 0.04 0.13 0.13 -0.75 4.34 3.89 3g45A1 ALA 404 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 3g45A1 TYR 405 H 0.08 -0.08 -0.28 -0.55 8.29 7.46 3g45A1 TYR 405 HA 0.03 0.21 0.91 -0.75 4.56 4.96 3g45A1 TYR 405 HB2 -0.15 0.01 -0.43 -0.04 3.06 2.45 3g45A1 TYR 405 HB3 -0.35 -0.04 0.01 -0.04 2.98 2.56 3g45A1 TYR 405 HD2 -0.87 0.00 -0.09 -0.04 7.15 6.15 3g45A1 TYR 405 HE2 -0.48 0.02 -0.03 -0.04 6.85 6.32 3g45A1 HIS 406 H 0.00 0.02 -0.04 -0.55 8.41 7.84 3g45A1 HIS 406 HA -0.21 0.13 0.40 -0.75 4.63 4.20 3g45A1 HIS 406 HB2 -0.55 -0.06 0.15 -0.04 3.26 2.77 3g45A1 HIS 406 HB3 -0.37 0.09 0.17 -0.04 3.20 3.05 3g45A1 HIS 406 HD2 -0.10 0.08 -0.05 -0.04 6.97 6.85 3g45A1 HIS 406 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70 3g45A1 ASN 407 H -0.05 0.55 0.01 -0.55 8.53 8.49 3g45A1 ASN 407 HA 0.23 0.19 0.78 -0.75 4.76 5.20 3g45A1 ASN 407 HB2 0.07 -0.12 -0.04 -0.04 2.88 2.74 3g45A1 ASN 407 HB3 0.08 0.33 -0.11 -0.04 2.79 3.05 3g45A1 ASN 407 HD21 0.04 0.04 -0.18 -0.04 7.03 6.89 3g45A1 ASN 407 HD22 0.05 0.70 -0.21 -0.04 7.74 8.24 3g45A1 SER 408 H -0.05 0.28 0.05 -0.55 8.46 8.20 3g45A1 SER 408 HA -0.96 0.11 0.18 -0.75 4.49 3.07 3g45A1 SER 408 HB2 -0.19 -0.13 0.07 -0.04 3.95 3.66 3g45A1 SER 408 HB3 -0.15 0.19 0.18 -0.04 3.93 4.12 3g45A1 LEU 409 H -0.08 0.14 -0.40 -0.55 8.37 7.48 3g45A1 LEU 409 HA -0.09 0.01 0.39 -0.75 4.35 3.91 3g45A1 LEU 409 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 3g45A1 LEU 409 HB3 0.12 0.09 -0.00 -0.04 1.64 1.80 3g45A1 LEU 409 HG -0.29 -0.01 -0.10 -0.04 1.64 1.20 3g45A1 LEU 409 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.65 3g45A1 LEU 409 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 3g45A1 HIS 410 H 0.01 0.30 0.02 -0.55 8.41 8.20 3g45A1 HIS 410 HA -0.45 0.01 0.46 -0.75 4.63 3.90 3g45A1 HIS 410 HB2 -0.68 0.06 0.18 -0.04 3.26 2.78 3g45A1 HIS 410 HB3 -0.32 0.12 0.24 -0.04 3.20 3.19 3g45A1 HIS 410 HD2 -0.08 -0.01 -0.19 -0.04 6.97 6.64 3g45A1 HIS 410 HE1 0.04 0.17 0.03 -0.04 7.75 7.95 3g45A1 ALA 411 H -0.30 0.28 -0.33 -0.55 8.40 7.51 3g45A1 ALA 411 HA -0.17 0.12 0.38 -0.75 4.34 3.91 3g45A1 ALA 411 HB3 -0.53 0.07 0.16 -0.04 1.41 1.06 3g45A1 ALA 412 H -0.20 0.47 -0.38 -0.55 8.40 7.74 3g45A1 ALA 412 HA -0.09 0.03 -0.01 -0.75 4.34 3.51 3g45A1 ALA 412 HB3 -0.10 0.01 -0.14 -0.04 1.41 1.14 3g45A1 ASP 413 H -0.17 0.61 -0.15 -0.55 8.40 8.14 3g45A1 ASP 413 HA -0.15 -0.00 0.45 -0.75 4.63 4.17 3g45A1 ASP 413 HB2 -0.02 -0.07 0.06 -0.04 2.71 2.63 3g45A1 ASP 413 HB3 -0.42 0.15 0.14 -0.04 2.70 2.53 3g45A1 VAL 414 H -0.35 0.57 -0.22 -0.55 8.24 7.70 3g45A1 VAL 414 HA -0.25 0.04 0.26 -0.75 4.13 3.43 3g45A1 VAL 414 HB -0.24 0.13 0.06 -0.04 2.12 2.03 3g45A1 VAL 414 HG13 -0.39 -0.03 -0.13 -0.04 0.97 0.38 3g45A1 VAL 414 HG23 -0.58 0.06 -0.07 -0.04 0.95 0.32 3g45A1 ALA 415 H -0.11 0.55 -0.26 -0.55 8.40 8.03 3g45A1 ALA 415 HA -0.00 0.03 0.49 -0.75 4.34 4.11 3g45A1 ALA 415 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3g45A1 GLN 416 H -0.06 0.62 -0.13 -0.55 8.47 8.36 3g45A1 GLN 416 HA 0.08 0.04 0.45 -0.75 4.36 4.18 3g45A1 GLN 416 HB2 -0.02 0.00 0.09 -0.04 2.15 2.18 3g45A1 GLN 416 HB3 -0.08 0.04 0.06 -0.04 2.02 2.00 3g45A1 GLN 416 HG2 0.12 0.06 0.11 -0.04 2.40 2.65 3g45A1 GLN 416 HG3 0.03 -0.11 -0.02 -0.04 2.39 2.25 3g45A1 GLN 416 HE21 0.03 0.37 -0.05 -0.04 6.97 7.29 3g45A1 GLN 416 HE22 0.13 0.46 0.01 -0.04 7.69 8.25 3g45A1 SER 417 H -0.12 0.60 -0.21 -0.55 8.46 8.18 3g45A1 SER 417 HA -0.13 0.02 0.50 -0.75 4.49 4.12 3g45A1 SER 417 HB2 -0.16 0.08 0.12 -0.04 3.95 3.94 3g45A1 SER 417 HB3 -0.23 -0.06 0.04 -0.04 3.93 3.64 3g45A1 THR 418 H -0.00 0.55 -0.17 -0.55 8.28 8.11 3g45A1 THR 418 HA 0.06 0.01 0.46 -0.75 4.39 4.17 3g45A1 THR 418 HB 0.05 0.10 0.10 -0.04 4.32 4.53 3g45A1 THR 418 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 3g45A1 HIS 419 H 0.17 0.47 -0.31 -0.55 8.41 8.20 3g45A1 HIS 419 HA 0.07 -0.02 0.36 -0.75 4.63 4.28 3g45A1 HIS 419 HB2 0.06 -0.05 0.08 -0.04 3.26 3.32 3g45A1 HIS 419 HB3 0.06 0.21 0.18 -0.04 3.20 3.60 3g45A1 HIS 419 HD2 0.06 0.32 -0.05 -0.04 6.97 7.26 3g45A1 HIS 419 HE1 0.04 -0.01 -0.07 -0.04 7.75 7.66 3g45A1 VAL 420 H 0.16 0.37 -0.28 -0.55 8.24 7.95 3g45A1 VAL 420 HA -0.06 0.08 0.52 -0.75 4.13 3.92 3g45A1 VAL 420 HB 0.48 0.06 0.10 -0.04 2.12 2.71 3g45A1 VAL 420 HG13 0.32 -0.03 -0.13 -0.04 0.97 1.08 3g45A1 VAL 420 HG23 0.18 0.05 -0.26 -0.04 0.95 0.88 3g45A1 LEU 421 H 0.26 0.64 -0.07 -0.55 8.37 8.65 3g45A1 LEU 421 HA 0.20 -0.07 0.34 -0.75 4.35 4.07 3g45A1 LEU 421 HB2 0.13 0.12 0.18 -0.04 1.64 2.03 3g45A1 LEU 421 HB3 0.12 -0.05 -0.03 -0.04 1.64 1.64 3g45A1 LEU 421 HG 0.41 0.03 0.04 -0.04 1.64 2.09 3g45A1 LEU 421 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 3g45A1 LEU 421 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 3g45A1 LEU 422 H 0.11 0.62 -0.26 -0.55 8.37 8.29 3g45A1 LEU 422 HA 0.20 -0.02 0.37 -0.75 4.35 4.15 3g45A1 LEU 422 HB2 0.08 0.13 0.03 -0.04 1.64 1.85 3g45A1 LEU 422 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 3g45A1 LEU 422 HG 0.06 0.09 -0.03 -0.04 1.64 1.72 3g45A1 LEU 422 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.86 3g45A1 LEU 422 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.79 3g45A1 SER 423 H 0.05 0.47 -0.48 -0.55 8.46 7.94 3g45A1 SER 423 HA 0.05 0.12 0.83 -0.75 4.49 4.73 3g45A1 SER 423 HB2 -0.03 0.19 0.16 -0.04 3.95 4.23 3g45A1 SER 423 HB3 0.00 -0.12 0.15 -0.04 3.93 3.92 3g45A1 THR 424 H 0.13 0.54 -0.19 -0.55 8.28 8.21 3g45A1 THR 424 HA 0.06 0.02 0.57 -0.75 4.39 4.29 3g45A1 THR 424 HB 0.21 0.00 0.18 -0.04 4.32 4.66 3g45A1 THR 424 HG23 0.21 0.11 0.09 -0.04 1.22 1.59 3g45A1 PRO 425 HA -0.00 0.07 0.36 -0.51 4.44 4.36 3g45A1 PRO 425 HB2 -0.02 0.07 0.06 -0.04 2.28 2.34 3g45A1 PRO 425 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 3g45A1 PRO 425 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 3g45A1 PRO 425 HG3 0.00 0.07 0.15 -0.04 2.03 2.21 3g45A1 PRO 425 HD2 0.00 0.03 0.27 -0.04 3.68 3.94 3g45A1 PRO 425 HD3 0.02 0.19 0.33 -0.04 3.65 4.15 3g45A1 ALA 426 H -0.04 0.12 -0.24 -0.55 8.40 7.69 3g45A1 ALA 426 HA -0.07 0.18 0.35 -0.75 4.34 4.05 3g45A1 ALA 426 HB3 -0.12 0.03 0.10 -0.04 1.41 1.37 3g45A1 LEU 427 H -0.02 0.42 -0.35 -0.55 8.37 7.88 3g45A1 LEU 427 HA -0.16 0.13 0.99 -0.75 4.35 4.55 3g45A1 LEU 427 HB2 0.13 0.18 -0.01 -0.04 1.64 1.89 3g45A1 LEU 427 HB3 0.08 -0.08 0.03 -0.04 1.64 1.63 3g45A1 LEU 427 HG -0.06 -0.08 -0.27 -0.04 1.64 1.19 3g45A1 LEU 427 HD13 0.25 0.01 -0.08 -0.04 0.93 1.07 3g45A1 LEU 427 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.69 3g45A1 ASP 428 H 0.00 0.39 0.00 -0.55 8.40 8.25 3g45A1 ASP 428 HA 0.06 0.22 0.32 -0.75 4.63 4.48 3g45A1 ASP 428 HB2 0.02 0.12 -0.09 -0.04 2.71 2.73 3g45A1 ASP 428 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 3g45A1 ALA 429 H -0.05 0.11 -0.35 -0.55 8.40 7.56 3g45A1 ALA 429 HA -0.02 0.12 0.61 -0.75 4.34 4.30 3g45A1 ALA 429 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 3g45A1 VAL 430 H -0.17 0.56 -0.15 -0.55 8.24 7.93 3g45A1 VAL 430 HA -0.18 0.00 0.24 -0.75 4.13 3.45 3g45A1 VAL 430 HB -0.68 0.17 0.24 -0.04 2.12 1.81 3g45A1 VAL 430 HG13 -0.78 -0.04 -0.16 -0.04 0.97 -0.05 3g45A1 VAL 430 HG23 -0.23 -0.03 0.11 -0.04 0.95 0.76 3g45A1 PHE 431 H -0.09 0.27 -0.06 -0.55 8.34 7.91 3g45A1 PHE 431 HA 0.03 0.04 0.61 -0.75 4.62 4.55 3g45A1 PHE 431 HB2 0.04 0.09 0.03 -0.04 3.15 3.26 3g45A1 PHE 431 HB3 0.04 -0.09 -0.04 -0.04 3.06 2.93 3g45A1 PHE 431 HD2 0.03 0.03 -0.04 -0.04 7.28 7.26 3g45A1 PHE 431 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 3g45A1 PHE 431 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 3g45A1 THR 432 H 0.20 0.05 0.20 -0.55 8.28 8.18 3g45A1 THR 432 HA 0.09 0.23 0.56 -0.75 4.39 4.51 3g45A1 THR 432 HB 0.10 -0.08 0.18 -0.04 4.32 4.48 3g45A1 THR 432 HG23 0.08 0.06 0.11 -0.04 1.22 1.42 3g45A1 ASP 433 H 0.10 0.20 0.18 -0.55 8.40 8.32 3g45A1 ASP 433 HA 0.13 0.18 0.44 -0.75 4.63 4.62 3g45A1 ASP 433 HB2 0.08 -0.03 0.12 -0.04 2.71 2.84 3g45A1 ASP 433 HB3 0.18 0.03 0.02 -0.04 2.70 2.89 3g45A1 LEU 434 H 0.22 0.09 -0.10 -0.55 8.37 8.03 3g45A1 LEU 434 HA -0.02 0.11 0.40 -0.75 4.35 4.09 3g45A1 LEU 434 HB2 0.16 0.01 0.10 -0.04 1.64 1.87 3g45A1 LEU 434 HB3 0.07 -0.00 0.00 -0.04 1.64 1.67 3g45A1 LEU 434 HG -0.07 0.01 -0.09 -0.04 1.64 1.44 3g45A1 LEU 434 HD13 -0.24 0.01 0.00 -0.04 0.93 0.67 3g45A1 LEU 434 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 3g45A1 GLU 435 H 0.09 0.05 -0.30 -0.55 8.60 7.90 3g45A1 GLU 435 HA 0.00 0.04 0.43 -0.75 4.29 4.01 3g45A1 GLU 435 HB2 0.12 0.15 0.05 -0.04 2.09 2.37 3g45A1 GLU 435 HB3 -0.10 0.06 -0.03 -0.04 1.99 1.87 3g45A1 GLU 435 HG2 0.07 0.03 -0.01 -0.04 2.34 2.39 3g45A1 GLU 435 HG3 0.10 -0.12 0.00 -0.04 2.34 2.28 3g45A1 ILE 436 H 0.08 0.49 -0.18 -0.55 8.25 8.09 3g45A1 ILE 436 HA 0.00 0.06 0.46 -0.75 4.18 3.94 3g45A1 ILE 436 HB 0.08 -0.01 0.13 -0.04 1.89 2.04 3g45A1 ILE 436 HG12 0.10 -0.01 -0.03 -0.04 1.49 1.51 3g45A1 ILE 436 HG13 0.14 0.04 -0.12 -0.04 1.21 1.23 3g45A1 ILE 436 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.77 3g45A1 ILE 436 HD13 0.10 0.01 -0.09 -0.04 0.88 0.86 3g45A1 LEU 437 H 0.05 0.76 -0.11 -0.55 8.37 8.52 3g45A1 LEU 437 HA 0.00 -0.00 0.32 -0.75 4.35 3.92 3g45A1 LEU 437 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 3g45A1 LEU 437 HB3 -0.16 0.09 0.17 -0.04 1.64 1.70 3g45A1 LEU 437 HG 0.02 -0.02 -0.29 -0.04 1.64 1.31 3g45A1 LEU 437 HD13 0.34 -0.01 -0.06 -0.04 0.93 1.16 3g45A1 LEU 437 HD23 -0.68 -0.01 -0.06 -0.04 0.89 0.10 3g45A1 ALA 438 H -0.01 0.60 -0.14 -0.55 8.40 8.30 3g45A1 ALA 438 HA 0.08 -0.01 0.39 -0.75 4.34 4.05 3g45A1 ALA 438 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3g45A1 ALA 439 H 0.01 0.60 -0.19 -0.55 8.40 8.27 3g45A1 ALA 439 HA 0.02 -0.01 0.28 -0.75 4.34 3.88 3g45A1 ALA 439 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 3g45A1 ILE 440 H 0.11 0.46 -0.25 -0.55 8.25 8.02 3g45A1 ILE 440 HA 0.10 0.05 0.35 -0.75 4.18 3.94 3g45A1 ILE 440 HB 0.16 0.04 0.06 -0.04 1.89 2.11 3g45A1 ILE 440 HG12 0.12 -0.01 -0.08 -0.04 1.49 1.48 3g45A1 ILE 440 HG13 0.08 0.09 -0.03 -0.04 1.21 1.30 3g45A1 ILE 440 HG23 0.24 -0.02 -0.11 -0.04 0.93 1.00 3g45A1 ILE 440 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 3g45A1 PHE 441 H 0.36 0.61 -0.07 -0.55 8.34 8.69 3g45A1 PHE 441 HA 0.17 -0.01 0.49 -0.75 4.62 4.51 3g45A1 PHE 441 HB2 0.28 0.02 0.07 -0.04 3.15 3.47 3g45A1 PHE 441 HB3 0.13 0.09 0.11 -0.04 3.06 3.35 3g45A1 PHE 441 HD2 0.04 0.01 -0.14 -0.04 7.28 7.15 3g45A1 PHE 441 HE2 -0.49 -0.00 -0.12 -0.04 7.38 6.73 3g45A1 PHE 441 HZ -0.24 0.11 -0.15 -0.04 7.32 7.01 3g45A1 ALA 442 H 0.23 0.81 -0.11 -0.55 8.40 8.79 3g45A1 ALA 442 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 3g45A1 ALA 442 HB3 0.08 0.04 0.04 -0.04 1.41 1.53 3g45A1 ALA 443 H 0.04 0.53 -0.26 -0.55 8.40 8.16 3g45A1 ALA 443 HA -0.04 0.00 0.29 -0.75 4.34 3.83 3g45A1 ALA 443 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 3g45A1 ALA 444 H 0.02 0.54 -0.11 -0.55 8.40 8.30 3g45A1 ALA 444 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 3g45A1 ALA 444 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 3g45A1 ILE 445 H -0.18 0.57 -0.28 -0.55 8.25 7.80 3g45A1 ILE 445 HA -0.03 0.05 0.48 -0.75 4.18 3.92 3g45A1 ILE 445 HB -0.19 -0.05 0.07 -0.04 1.89 1.68 3g45A1 ILE 445 HG12 -0.44 0.17 -0.05 -0.04 1.49 1.13 3g45A1 ILE 445 HG13 -0.09 0.08 -0.34 -0.04 1.21 0.83 3g45A1 ILE 445 HG23 -0.64 0.03 -0.08 -0.04 0.93 0.19 3g45A1 ILE 445 HD13 -0.13 -0.02 -0.15 -0.04 0.88 0.54 3g45A1 HIS 446 H 0.14 0.44 -0.35 -0.55 8.41 8.09 3g45A1 HIS 446 HA 0.00 -0.02 0.09 -0.75 4.63 3.95 3g45A1 HIS 446 HB2 0.04 -0.07 0.02 -0.04 3.26 3.21 3g45A1 HIS 446 HB3 -0.01 0.24 0.10 -0.04 3.20 3.49 3g45A1 HIS 446 HD2 0.13 -0.03 -0.14 -0.04 6.97 6.89 3g45A1 HIS 446 HE1 -0.40 -0.04 -0.15 -0.04 7.75 7.12 3g45A1 ASP 447 H -0.28 0.10 -0.45 -0.55 8.40 7.22 3g45A1 ASP 447 HA -1.48 0.20 0.83 -0.75 4.63 3.42 3g45A1 ASP 447 HB2 -0.07 -0.02 -0.09 -0.04 2.71 2.49 3g45A1 ASP 447 HB3 -0.01 -0.07 0.13 -0.04 2.70 2.70 3g45A1 VAL 448 H -0.34 0.66 -0.00 -0.55 8.24 8.00 3g45A1 VAL 448 HA -1.66 -0.05 0.32 -0.75 4.13 1.99 3g45A1 VAL 448 HB -0.37 0.01 0.12 -0.04 2.12 1.84 3g45A1 VAL 448 HG13 -0.15 0.01 0.04 -0.04 0.97 0.83 3g45A1 VAL 448 HG23 -0.36 0.02 -0.11 -0.04 0.95 0.45 3g45A1 ASP 449 H -0.45 0.23 0.16 -0.55 8.40 7.79 3g45A1 ASP 449 HA -0.14 0.22 0.45 -0.75 4.63 4.40 3g45A1 ASP 449 HB2 -0.00 -0.04 -0.10 -0.04 2.71 2.52 3g45A1 ASP 449 HB3 -0.00 0.09 0.09 -0.04 2.70 2.84 3g45A1 HIS 450 H -0.08 0.27 -0.04 -0.55 8.41 8.00 3g45A1 HIS 450 HA 0.11 0.04 0.47 -0.75 4.63 4.50 3g45A1 HIS 450 HB2 -0.04 0.32 0.18 -0.04 3.26 3.69 3g45A1 HIS 450 HB3 0.02 0.10 0.25 -0.04 3.20 3.52 3g45A1 HIS 450 HD2 -0.18 0.08 0.04 -0.04 6.97 6.86 3g45A1 HIS 450 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 3g45A1 PRO 451 HA 0.17 0.18 0.61 -0.51 4.44 4.89 3g45A1 PRO 451 HB2 0.09 -0.01 0.02 -0.04 2.28 2.33 3g45A1 PRO 451 HB3 0.12 0.07 0.10 -0.04 2.02 2.28 3g45A1 PRO 451 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.03 3g45A1 PRO 451 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 3g45A1 PRO 451 HD2 -0.35 0.02 0.28 -0.04 3.68 3.59 3g45A1 PRO 451 HD3 -0.05 0.35 0.31 -0.04 3.65 4.22 3g45A1 GLY 452 H 0.74 0.11 -0.06 -0.55 8.43 8.67 3g45A1 GLY 452 HA2 0.13 -0.06 0.25 -0.51 4.01 3.82 3g45A1 GLY 452 HA3 0.12 0.15 0.55 -0.51 4.01 4.32 3g45A1 VAL 453 H 0.14 0.14 0.01 -0.55 8.24 7.98 3g45A1 VAL 453 HA -0.06 0.17 0.72 -0.75 4.13 4.20 3g45A1 VAL 453 HB -0.46 -0.06 0.06 -0.04 2.12 1.63 3g45A1 VAL 453 HG13 -0.46 0.04 -0.18 -0.04 0.97 0.33 3g45A1 VAL 453 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.79 3g45A1 SER 454 H -0.02 0.15 0.15 -0.55 8.46 8.20 3g45A1 SER 454 HA 0.01 0.15 0.47 -0.75 4.49 4.36 3g45A1 SER 454 HB2 -0.05 0.04 0.19 -0.04 3.95 4.10 3g45A1 SER 454 HB3 -0.06 0.15 0.15 -0.04 3.93 4.13 3g45A1 ASN 455 H -0.02 0.22 0.23 -0.55 8.53 8.40 3g45A1 ASN 455 HA -0.02 0.03 0.53 -0.75 4.76 4.55 3g45A1 ASN 455 HB2 -0.03 0.09 0.21 -0.04 2.88 3.10 3g45A1 ASN 455 HB3 -0.03 0.11 0.07 -0.04 2.79 2.91 3g45A1 ASN 455 HD21 -0.03 -0.03 0.07 -0.04 7.03 6.99 3g45A1 ASN 455 HD22 -0.03 0.14 0.12 -0.04 7.74 7.94 3g45A1 GLN 456 H -0.01 0.10 -0.18 -0.55 8.47 7.83 3g45A1 GLN 456 HA -0.01 0.15 0.45 -0.75 4.36 4.20 3g45A1 GLN 456 HB2 -0.04 0.10 0.13 -0.04 2.15 2.30 3g45A1 GLN 456 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.04 3g45A1 GLN 456 HG2 -0.03 0.09 0.04 -0.04 2.40 2.46 3g45A1 GLN 456 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.25 3g45A1 GLN 456 HE21 -0.03 0.06 0.02 -0.04 6.97 6.98 3g45A1 GLN 456 HE22 -0.03 -0.06 0.08 -0.04 7.69 7.64 3g45A1 PHE 457 H 0.15 0.05 -0.11 -0.55 8.34 7.89 3g45A1 PHE 457 HA -0.02 0.13 0.54 -0.75 4.62 4.51 3g45A1 PHE 457 HB2 -0.02 -0.01 0.12 -0.04 3.15 3.21 3g45A1 PHE 457 HB3 -0.01 0.05 0.09 -0.04 3.06 3.14 3g45A1 PHE 457 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.05 3g45A1 PHE 457 HE2 0.01 0.03 -0.14 -0.04 7.38 7.24 3g45A1 PHE 457 HZ 0.02 0.06 -0.08 -0.04 7.32 7.28 3g45A1 LEU 458 H 0.17 0.46 -0.18 -0.55 8.37 8.27 3g45A1 LEU 458 HA 0.05 0.06 0.44 -0.75 4.35 4.14 3g45A1 LEU 458 HB2 0.03 0.11 0.11 -0.04 1.64 1.85 3g45A1 LEU 458 HB3 0.02 -0.15 -0.01 -0.04 1.64 1.46 3g45A1 LEU 458 HG 0.16 0.10 -0.09 -0.04 1.64 1.76 3g45A1 LEU 458 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.75 3g45A1 LEU 458 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 3g45A1 ILE 459 H -0.01 0.34 -0.29 -0.55 8.25 7.73 3g45A1 ILE 459 HA -0.03 0.03 0.62 -0.75 4.18 4.04 3g45A1 ILE 459 HB -0.03 0.09 0.20 -0.04 1.89 2.11 3g45A1 ILE 459 HG12 -0.01 -0.05 0.07 -0.04 1.49 1.46 3g45A1 ILE 459 HG13 -0.01 -0.06 0.06 -0.04 1.21 1.16 3g45A1 ILE 459 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.81 3g45A1 ILE 459 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 3g45A1 ASN 460 H -0.08 0.52 0.02 -0.55 8.53 8.44 3g45A1 ASN 460 HA -0.08 0.07 0.45 -0.75 4.76 4.44 3g45A1 ASN 460 HB2 -0.18 -0.02 0.20 -0.04 2.88 2.85 3g45A1 ASN 460 HB3 -0.12 -0.01 0.06 -0.04 2.79 2.67 3g45A1 ASN 460 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 3g45A1 ASN 460 HD22 -0.02 -0.06 -0.06 -0.04 7.74 7.55 3g45A1 THR 461 H -0.30 0.51 -0.17 -0.55 8.28 7.77 3g45A1 THR 461 HA -0.21 0.19 0.70 -0.75 4.39 4.32 3g45A1 THR 461 HB -0.24 -0.01 0.11 -0.04 4.32 4.14 3g45A1 THR 461 HG23 -1.13 0.06 -0.01 -0.04 1.22 0.09 3g45A1 ASN 462 H -0.10 0.31 -0.69 -0.55 8.53 7.50 3g45A1 ASN 462 HA -0.05 0.05 0.30 -0.75 4.76 4.30 3g45A1 ASN 462 HB2 -0.05 0.12 0.05 -0.04 2.88 2.96 3g45A1 ASN 462 HB3 -0.04 -0.07 0.13 -0.04 2.79 2.77 3g45A1 ASN 462 HD21 -0.05 -0.00 -0.07 -0.04 7.03 6.86 3g45A1 ASN 462 HD22 -0.06 0.03 -0.23 -0.04 7.74 7.44 3g45A1 SER 463 H -0.06 0.50 -0.05 -0.55 8.46 8.31 3g45A1 SER 463 HA -0.02 0.13 0.54 -0.75 4.49 4.39 3g45A1 SER 463 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 3g45A1 SER 463 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.92 3g45A1 GLU 464 H -0.02 0.20 0.19 -0.55 8.60 8.43 3g45A1 GLU 464 HA -0.04 0.15 0.53 -0.75 4.29 4.18 3g45A1 GLU 464 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.17 3g45A1 GLU 464 HB3 -0.05 0.03 -0.02 -0.04 1.99 1.91 3g45A1 GLU 464 HG2 -0.02 0.06 0.09 -0.04 2.34 2.42 3g45A1 GLU 464 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 3g45A1 LEU 465 H -0.04 0.08 -0.18 -0.55 8.37 7.68 3g45A1 LEU 465 HA -0.07 0.14 0.38 -0.75 4.35 4.05 3g45A1 LEU 465 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.58 3g45A1 LEU 465 HB3 -0.03 -0.02 -0.13 -0.04 1.64 1.41 3g45A1 LEU 465 HG -0.12 0.03 -0.10 -0.04 1.64 1.41 3g45A1 LEU 465 HD13 -0.32 0.02 -0.01 -0.04 0.93 0.57 3g45A1 LEU 465 HD23 -0.31 0.02 -0.01 -0.04 0.89 0.55 3g45A1 ALA 466 H -0.01 0.10 -0.26 -0.55 8.40 7.67 3g45A1 ALA 466 HA 0.03 -0.04 0.35 -0.75 4.34 3.92 3g45A1 ALA 466 HB3 -0.01 0.05 -0.09 -0.04 1.41 1.32 3g45A1 LEU 467 H -0.03 0.46 -0.38 -0.55 8.37 7.87 3g45A1 LEU 467 HA -0.03 0.04 0.46 -0.75 4.35 4.07 3g45A1 LEU 467 HB2 -0.04 0.11 0.04 -0.04 1.64 1.72 3g45A1 LEU 467 HB3 -0.05 0.08 0.13 -0.04 1.64 1.76 3g45A1 LEU 467 HG -0.03 -0.03 0.05 -0.04 1.64 1.59 3g45A1 LEU 467 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 3g45A1 LEU 467 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 3g45A1 MET 468 H -0.10 0.51 -0.10 -0.55 8.47 8.23 3g45A1 MET 468 HA -0.17 0.02 0.36 -0.75 4.52 3.98 3g45A1 MET 468 HB2 -0.21 0.06 0.14 -0.04 2.15 2.10 3g45A1 MET 468 HB3 -0.50 0.04 0.12 -0.04 2.03 1.65 3g45A1 MET 468 HG2 -0.51 0.01 -0.02 -0.04 2.63 2.08 3g45A1 MET 468 HG3 -0.23 -0.03 0.03 -0.04 2.56 2.29 3g45A1 MET 468 HE3 -0.09 -0.01 -0.05 -0.04 2.10 1.91 3g45A1 TYR 469 H -0.01 0.37 -0.29 -0.55 8.29 7.80 3g45A1 TYR 469 HA -0.01 0.19 0.68 -0.75 4.56 4.67 3g45A1 TYR 469 HB2 -0.03 -0.04 -0.01 -0.04 3.06 2.94 3g45A1 TYR 469 HB3 -0.02 0.07 0.04 -0.04 2.98 3.04 3g45A1 TYR 469 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.08 3g45A1 TYR 469 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 3g45A1 ASN 470 H 0.01 0.33 -0.37 -0.55 8.53 7.96 3g45A1 ASN 470 HA 0.01 0.06 0.33 -0.75 4.76 4.41 3g45A1 ASN 470 HB2 0.04 0.09 -0.20 -0.04 2.88 2.77 3g45A1 ASN 470 HB3 0.01 -0.05 0.14 -0.04 2.79 2.85 3g45A1 ASN 470 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 3g45A1 ASN 470 HD22 0.03 -0.02 -0.14 -0.04 7.74 7.56 3g45A1 ASP 471 H 0.03 0.33 -0.13 -0.55 8.40 8.09 3g45A1 ASP 471 HA 0.01 -0.11 0.24 -0.75 4.63 4.02 3g45A1 ASP 471 HB2 0.00 0.18 -0.02 -0.04 2.71 2.83 3g45A1 ASP 471 HB3 -0.00 -0.07 0.14 -0.04 2.70 2.73 3g45A1 GLU 472 H 0.04 0.50 -0.55 -0.55 8.60 8.04 3g45A1 GLU 472 HA -0.00 0.05 0.86 -0.75 4.29 4.45 3g45A1 GLU 472 HB2 0.02 0.16 0.07 -0.04 2.09 2.31 3g45A1 GLU 472 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 3g45A1 GLU 472 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 3g45A1 GLU 472 HG3 0.00 0.03 -0.08 -0.04 2.34 2.25 3g45A1 SER 473 H -0.02 0.16 0.14 -0.55 8.46 8.20 3g45A1 SER 473 HA -0.04 -0.07 0.34 -0.75 4.49 3.96 3g45A1 SER 473 HB2 -0.04 0.18 -0.17 -0.04 3.95 3.88 3g45A1 SER 473 HB3 -0.06 -0.09 0.19 -0.04 3.93 3.93 3g45A1 VAL 474 H -0.05 0.08 -0.10 -0.55 8.24 7.62 3g45A1 VAL 474 HA -0.05 0.22 0.00 -0.75 4.13 3.55 3g45A1 VAL 474 HB -0.04 -0.12 0.08 -0.04 2.12 2.00 3g45A1 VAL 474 HG13 0.02 0.04 -0.38 -0.04 0.97 0.62 3g45A1 VAL 474 HG23 0.02 0.04 -0.23 -0.04 0.95 0.75 3g45A1 LEU 475 H -0.13 0.02 0.02 -0.55 8.37 7.74 3g45A1 LEU 475 HA -0.32 0.11 0.33 -0.75 4.35 3.72 3g45A1 LEU 475 HB2 -0.14 -0.08 0.13 -0.04 1.64 1.51 3g45A1 LEU 475 HB3 -0.35 0.14 0.00 -0.04 1.64 1.40 3g45A1 LEU 475 HG -0.16 -0.12 0.04 -0.04 1.64 1.35 3g45A1 LEU 475 HD13 -0.31 0.05 0.08 -0.04 0.93 0.72 3g45A1 LEU 475 HD23 -0.32 0.03 0.03 -0.04 0.89 0.59 3g45A1 GLU 476 H -0.11 -0.02 -0.28 -0.55 8.60 7.64 3g45A1 GLU 476 HA 0.12 0.16 0.26 -0.75 4.29 4.08 3g45A1 GLU 476 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 3g45A1 GLU 476 HB3 0.05 0.11 -0.13 -0.04 1.99 1.99 3g45A1 GLU 476 HG2 0.09 0.09 -0.09 -0.04 2.34 2.39 3g45A1 GLU 476 HG3 0.19 0.11 -0.08 -0.04 2.34 2.52 3g45A1 ASN 477 H -0.26 0.49 -0.17 -0.55 8.53 8.04 3g45A1 ASN 477 HA -0.18 0.02 0.52 -0.75 4.76 4.36 3g45A1 ASN 477 HB2 -0.92 0.18 0.17 -0.04 2.88 2.27 3g45A1 ASN 477 HB3 -1.19 -0.06 -0.01 -0.04 2.79 1.49 3g45A1 ASN 477 HD21 -0.08 -0.08 0.04 -0.04 7.03 6.87 3g45A1 ASN 477 HD22 -0.21 0.32 0.13 -0.04 7.74 7.94 3g45A1 HIS 478 H -0.34 0.41 -0.16 -0.55 8.41 7.78 3g45A1 HIS 478 HA -0.00 -0.03 0.39 -0.75 4.63 4.23 3g45A1 HIS 478 HB2 -0.06 -0.01 0.10 -0.04 3.26 3.25 3g45A1 HIS 478 HB3 -0.37 0.16 0.19 -0.04 3.20 3.13 3g45A1 HIS 478 HD2 -0.12 0.09 -0.09 -0.04 6.97 6.80 3g45A1 HIS 478 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.72 3g45A1 HIS 479 H -0.41 0.70 -0.00 -0.55 8.41 8.15 3g45A1 HIS 479 HA -0.21 0.14 0.39 -0.75 4.63 4.19 3g45A1 HIS 479 HB2 -0.03 0.05 0.02 -0.04 3.26 3.25 3g45A1 HIS 479 HB3 -0.07 0.06 -0.14 -0.04 3.20 3.00 3g45A1 HIS 479 HD2 -0.00 -0.05 -0.14 -0.04 6.97 6.74 3g45A1 HIS 479 HE1 -0.14 -0.12 -0.18 -0.04 7.75 7.27 3g45A1 LEU 480 H 0.04 0.46 -0.37 -0.55 8.37 7.95 3g45A1 LEU 480 HA 0.18 -0.00 0.29 -0.75 4.35 4.06 3g45A1 LEU 480 HB2 0.06 0.18 0.16 -0.04 1.64 2.00 3g45A1 LEU 480 HB3 0.21 -0.09 -0.02 -0.04 1.64 1.69 3g45A1 LEU 480 HG 0.13 0.04 -0.03 -0.04 1.64 1.74 3g45A1 LEU 480 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 3g45A1 LEU 480 HD23 0.28 -0.01 -0.13 -0.04 0.89 0.99 3g45A1 ALA 481 H 0.03 0.46 -0.16 -0.55 8.40 8.18 3g45A1 ALA 481 HA 0.14 -0.03 0.30 -0.75 4.34 4.00 3g45A1 ALA 481 HB3 0.13 0.01 0.09 -0.04 1.41 1.61 3g45A1 VAL 482 H -0.13 0.69 -0.07 -0.55 8.24 8.18 3g45A1 VAL 482 HA -0.05 -0.04 0.33 -0.75 4.13 3.62 3g45A1 VAL 482 HB -0.23 0.18 0.08 -0.04 2.12 2.10 3g45A1 VAL 482 HG13 -0.17 -0.02 -0.20 -0.04 0.97 0.53 3g45A1 VAL 482 HG23 -0.31 -0.00 -0.02 -0.04 0.95 0.58 3g45A1 GLY 483 H -0.02 0.66 -0.13 -0.55 8.43 8.39 3g45A1 GLY 483 HA2 -0.03 -0.03 0.26 -0.51 4.01 3.70 3g45A1 GLY 483 HA3 -0.04 0.09 0.26 -0.51 4.01 3.80 3g45A1 PHE 484 H 0.29 0.53 -0.25 -0.55 8.34 8.36 3g45A1 PHE 484 HA 0.23 0.02 0.61 -0.75 4.62 4.73 3g45A1 PHE 484 HB2 0.10 0.20 0.12 -0.04 3.15 3.53 3g45A1 PHE 484 HB3 0.10 -0.07 -0.03 -0.04 3.06 3.01 3g45A1 PHE 484 HD2 0.12 0.12 0.01 -0.04 7.28 7.49 3g45A1 PHE 484 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 3g45A1 PHE 484 HZ 0.07 -0.04 -0.06 -0.04 7.32 7.25 3g45A1 LYS 485 H 0.18 0.71 0.02 -0.55 8.42 8.77 3g45A1 LYS 485 HA 0.11 -0.03 0.43 -0.75 4.32 4.08 3g45A1 LYS 485 HB2 0.08 0.03 0.10 -0.04 1.87 2.04 3g45A1 LYS 485 HB3 0.03 0.11 0.14 -0.04 1.79 2.03 3g45A1 LYS 485 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.38 3g45A1 LYS 485 HG3 0.02 -0.02 -0.17 -0.04 1.46 1.24 3g45A1 LYS 485 HD2 0.05 -0.04 0.10 -0.04 1.69 1.77 3g45A1 LYS 485 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 3g45A1 LYS 485 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 3g45A1 LYS 485 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 3g45A1 LEU 486 H 0.07 0.56 -0.32 -0.55 8.37 8.13 3g45A1 LEU 486 HA -0.01 -0.01 0.37 -0.75 4.35 3.95 3g45A1 LEU 486 HB2 0.03 0.17 -0.00 -0.04 1.64 1.80 3g45A1 LEU 486 HB3 -0.14 -0.06 -0.03 -0.04 1.64 1.37 3g45A1 LEU 486 HG -0.20 0.24 -0.03 -0.04 1.64 1.60 3g45A1 LEU 486 HD13 -0.43 -0.02 -0.18 -0.04 0.93 0.25 3g45A1 LEU 486 HD23 -0.39 -0.03 -0.07 -0.04 0.89 0.37 3g45A1 LEU 487 H 0.21 0.39 -0.41 -0.55 8.37 8.02 3g45A1 LEU 487 HA 0.14 0.11 0.33 -0.75 4.35 4.17 3g45A1 LEU 487 HB2 0.14 0.18 0.04 -0.04 1.64 1.95 3g45A1 LEU 487 HB3 0.03 -0.20 0.04 -0.04 1.64 1.46 3g45A1 LEU 487 HG 0.12 0.19 0.14 -0.04 1.64 2.05 3g45A1 LEU 487 HD13 0.26 -0.02 0.02 -0.04 0.93 1.15 3g45A1 LEU 487 HD23 -0.61 -0.05 0.07 -0.04 0.89 0.26 3g45A1 GLN 488 H 0.09 0.44 -0.50 -0.55 8.47 7.95 3g45A1 GLN 488 HA 0.05 0.01 0.39 -0.75 4.36 4.06 3g45A1 GLN 488 HB2 0.05 0.22 0.06 -0.04 2.15 2.44 3g45A1 GLN 488 HB3 0.04 -0.09 0.03 -0.04 2.02 1.96 3g45A1 GLN 488 HG2 0.06 -0.07 -0.02 -0.04 2.40 2.33 3g45A1 GLN 488 HG3 0.09 0.07 0.01 -0.04 2.39 2.51 3g45A1 GLN 488 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.92 3g45A1 GLN 488 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.67 3g45A1 GLU 489 H 0.05 0.26 -0.28 -0.55 8.60 8.08 3g45A1 GLU 489 HA 0.01 0.01 0.50 -0.75 4.29 4.06 3g45A1 GLU 489 HB2 0.03 0.30 0.08 -0.04 2.09 2.46 3g45A1 GLU 489 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 3g45A1 GLU 489 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 3g45A1 GLU 489 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 3g45A1 GLU 490 H -0.03 0.09 0.11 -0.55 8.60 8.22 3g45A1 GLU 490 HA -0.09 0.02 0.32 -0.75 4.29 3.78 3g45A1 GLU 490 HB2 -0.11 0.02 0.13 -0.04 2.09 2.08 3g45A1 GLU 490 HB3 -0.12 0.01 0.14 -0.04 1.99 1.97 3g45A1 GLU 490 HG2 -0.63 0.01 -0.17 -0.04 2.34 1.51 3g45A1 GLU 490 HG3 -0.57 -0.05 0.02 -0.04 2.34 1.69 3g45A1 HIS 491 H -0.02 0.10 0.19 -0.55 8.41 8.14 3g45A1 HIS 491 HA 0.02 -0.04 0.31 -0.75 4.63 4.17 3g45A1 HIS 491 HB2 0.02 0.19 0.04 -0.04 3.26 3.48 3g45A1 HIS 491 HB3 0.03 -0.07 0.15 -0.04 3.20 3.27 3g45A1 HIS 491 HD2 0.02 0.01 0.07 -0.04 6.97 7.03 3g45A1 HIS 491 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 3g45A1 CYS 492 H 0.08 0.29 -0.04 -0.55 8.50 8.28 3g45A1 CYS 492 HA 0.10 0.21 0.79 -0.75 4.58 4.93 3g45A1 CYS 492 HB2 0.10 0.26 -0.19 -0.04 2.97 3.10 3g45A1 CYS 492 HB3 0.29 -0.07 0.03 -0.04 2.97 3.18 3g45A1 ASP 493 H 0.04 0.02 0.02 -0.55 8.40 7.94 3g45A1 ASP 493 HA -0.08 0.12 0.56 -0.75 4.63 4.47 3g45A1 ASP 493 HB2 0.03 0.20 0.17 -0.04 2.71 3.08 3g45A1 ASP 493 HB3 0.02 -0.07 0.25 -0.04 2.70 2.87 3g45A1 ILE 494 H -0.43 0.52 0.30 -0.55 8.25 8.09 3g45A1 ILE 494 HA -0.15 0.05 0.48 -0.75 4.18 3.81 3g45A1 ILE 494 HB -0.29 -0.03 0.05 -0.04 1.89 1.59 3g45A1 ILE 494 HG12 -1.15 0.09 0.08 -0.04 1.49 0.47 3g45A1 ILE 494 HG13 -2.00 -0.02 -0.21 -0.04 1.21 -1.07 3g45A1 ILE 494 HG23 -0.23 0.05 -0.15 -0.04 0.93 0.56 3g45A1 ILE 494 HD13 -0.66 0.00 -0.06 -0.04 0.88 0.12 3g45A1 PHE 495 H -0.23 0.07 -0.35 -0.55 8.34 7.27 3g45A1 PHE 495 HA -0.07 0.24 0.80 -0.75 4.62 4.84 3g45A1 PHE 495 HB2 -0.09 0.03 -0.03 -0.04 3.15 3.02 3g45A1 PHE 495 HB3 -0.09 -0.03 0.09 -0.04 3.06 2.98 3g45A1 PHE 495 HD2 -0.22 0.05 -0.08 -0.04 7.28 6.99 3g45A1 PHE 495 HE2 -0.74 0.03 -0.11 -0.04 7.38 6.52 3g45A1 PHE 495 HZ -1.39 0.03 -0.12 -0.04 7.32 5.79 3g45A1 MET 496 H 0.02 0.35 -0.28 -0.55 8.47 8.00 3g45A1 MET 496 HA 0.06 0.02 0.40 -0.75 4.52 4.25 3g45A1 MET 496 HB2 0.04 -0.04 0.17 -0.04 2.15 2.28 3g45A1 MET 496 HB3 0.03 0.08 0.15 -0.04 2.03 2.25 3g45A1 MET 496 HG2 0.04 0.06 -0.30 -0.04 2.63 2.39 3g45A1 MET 496 HG3 0.04 -0.03 0.02 -0.04 2.56 2.55 3g45A1 MET 496 HE3 0.03 0.01 0.03 -0.04 2.10 2.13 3g45A1 ASN 497 H 0.08 0.13 -0.33 -0.55 8.53 7.86 3g45A1 ASN 497 HA 0.06 0.12 0.51 -0.75 4.76 4.70 3g45A1 ASN 497 HB2 0.10 0.29 0.10 -0.04 2.88 3.32 3g45A1 ASN 497 HB3 0.08 -0.07 0.12 -0.04 2.79 2.88 3g45A1 ASN 497 HD21 0.04 -0.18 0.05 -0.04 7.03 6.90 3g45A1 ASN 497 HD22 0.06 0.77 0.28 -0.04 7.74 8.80 3g45A1 LEU 498 H 0.11 0.29 -0.34 -0.55 8.37 7.88 3g45A1 LEU 498 HA 0.13 0.07 0.67 -0.75 4.35 4.47 3g45A1 LEU 498 HB2 0.02 0.06 -0.02 -0.04 1.64 1.66 3g45A1 LEU 498 HB3 0.03 -0.18 0.10 -0.04 1.64 1.55 3g45A1 LEU 498 HG 0.14 0.03 0.07 -0.04 1.64 1.84 3g45A1 LEU 498 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.51 3g45A1 LEU 498 HD23 0.15 0.01 -0.06 -0.04 0.89 0.95 3g45A1 THR 499 H 0.06 0.03 0.17 -0.55 8.28 8.00 3g45A1 THR 499 HA 0.03 0.25 0.62 -0.75 4.39 4.54 3g45A1 THR 499 HB 0.02 -0.02 0.19 -0.04 4.32 4.48 3g45A1 THR 499 HG23 0.04 0.05 0.09 -0.04 1.22 1.36 3g45A1 LYS 500 H 0.01 0.21 0.18 -0.55 8.42 8.26 3g45A1 LYS 500 HA -0.00 0.16 0.39 -0.75 4.32 4.12 3g45A1 LYS 500 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 3g45A1 LYS 500 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 3g45A1 LYS 500 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 3g45A1 LYS 500 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 3g45A1 LYS 500 HD2 0.00 0.04 0.02 -0.04 1.69 1.72 3g45A1 LYS 500 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3g45A1 LYS 500 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3g45A1 LYS 500 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 3g45A1 LYS 501 H -0.00 0.10 -0.14 -0.55 8.42 7.82 3g45A1 LYS 501 HA -0.02 0.12 0.39 -0.75 4.32 4.05 3g45A1 LYS 501 HB2 -0.01 0.03 0.08 -0.04 1.87 1.94 3g45A1 LYS 501 HB3 0.00 -0.00 0.05 -0.04 1.79 1.79 3g45A1 LYS 501 HG2 -0.01 0.05 0.00 -0.04 1.46 1.46 3g45A1 LYS 501 HG3 -0.01 -0.00 -0.08 -0.04 1.46 1.33 3g45A1 LYS 501 HD2 -0.03 -0.05 0.11 -0.04 1.69 1.68 3g45A1 LYS 501 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 3g45A1 LYS 501 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 3g45A1 LYS 501 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 3g45A1 GLN 502 H -0.00 0.05 -0.34 -0.55 8.47 7.63 3g45A1 GLN 502 HA -0.02 0.06 0.54 -0.75 4.36 4.18 3g45A1 GLN 502 HB2 0.01 0.11 0.16 -0.04 2.15 2.39 3g45A1 GLN 502 HB3 -0.03 0.05 0.01 -0.04 2.02 2.01 3g45A1 GLN 502 HG2 0.06 0.01 0.04 -0.04 2.40 2.47 3g45A1 GLN 502 HG3 0.04 -0.07 0.04 -0.04 2.39 2.35 3g45A1 GLN 502 HE21 0.23 0.12 0.03 -0.04 6.97 7.31 3g45A1 GLN 502 HE22 0.19 -0.05 0.03 -0.04 7.69 7.82 3g45A1 ARG 503 H -0.04 0.56 -0.14 -0.55 8.46 8.28 3g45A1 ARG 503 HA -0.19 0.02 0.35 -0.75 4.34 3.77 3g45A1 ARG 503 HB2 -0.04 0.07 0.10 -0.04 1.90 1.99 3g45A1 ARG 503 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 3g45A1 ARG 503 HG2 -0.06 -0.08 -0.02 -0.04 1.67 1.47 3g45A1 ARG 503 HG3 -0.01 0.18 -0.15 -0.04 1.67 1.65 3g45A1 ARG 503 HD2 0.04 -0.08 -0.06 -0.04 3.22 3.08 3g45A1 ARG 503 HD3 0.07 0.22 -0.09 -0.04 3.22 3.39 3g45A1 GLN 504 H -0.05 0.48 -0.22 -0.55 8.47 8.14 3g45A1 GLN 504 HA -0.07 0.05 0.41 -0.75 4.36 3.99 3g45A1 GLN 504 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 3g45A1 GLN 504 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 3g45A1 GLN 504 HG2 -0.05 -0.02 0.01 -0.04 2.40 2.31 3g45A1 GLN 504 HG3 -0.04 0.18 0.10 -0.04 2.39 2.58 3g45A1 GLN 504 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.85 3g45A1 GLN 504 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.62 3g45A1 THR 505 H -0.05 0.49 -0.18 -0.55 8.28 7.99 3g45A1 THR 505 HA -0.05 0.02 0.46 -0.75 4.39 4.06 3g45A1 THR 505 HB -0.03 0.05 0.13 -0.04 4.32 4.44 3g45A1 THR 505 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 3g45A1 LEU 506 H -0.10 0.64 -0.13 -0.55 8.37 8.23 3g45A1 LEU 506 HA -0.07 -0.01 0.38 -0.75 4.35 3.90 3g45A1 LEU 506 HB2 -0.31 0.00 0.06 -0.04 1.64 1.36 3g45A1 LEU 506 HB3 -0.30 0.12 0.12 -0.04 1.64 1.54 3g45A1 LEU 506 HG -0.19 -0.05 -0.24 -0.04 1.64 1.12 3g45A1 LEU 506 HD13 -0.31 -0.00 -0.07 -0.04 0.93 0.51 3g45A1 LEU 506 HD23 -1.32 0.01 -0.12 -0.04 0.89 -0.58 3g45A1 ARG 507 H -0.08 0.58 -0.15 -0.55 8.46 8.26 3g45A1 ARG 507 HA 0.18 0.02 0.35 -0.75 4.34 4.13 3g45A1 ARG 507 HB2 -0.12 0.08 0.11 -0.04 1.90 1.93 3g45A1 ARG 507 HB3 -0.11 0.07 0.14 -0.04 1.80 1.86 3g45A1 ARG 507 HG2 -0.25 -0.02 -0.14 -0.04 1.67 1.22 3g45A1 ARG 507 HG3 -0.78 -0.02 0.02 -0.04 1.67 0.85 3g45A1 ARG 507 HD2 -0.42 0.00 -0.04 -0.04 3.22 2.72 3g45A1 ARG 507 HD3 -0.20 -0.00 -0.04 -0.04 3.22 2.94 3g45A1 LYS 508 H -0.03 0.49 -0.18 -0.55 8.42 8.14 3g45A1 LYS 508 HA 0.00 0.03 0.39 -0.75 4.32 3.99 3g45A1 LYS 508 HB2 -0.05 0.13 0.13 -0.04 1.87 2.05 3g45A1 LYS 508 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 3g45A1 LYS 508 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 3g45A1 LYS 508 HG3 -0.06 -0.01 -0.00 -0.04 1.46 1.35 3g45A1 LYS 508 HD2 -0.17 -0.02 -0.06 -0.04 1.69 1.40 3g45A1 LYS 508 HD3 0.14 -0.01 -0.16 -0.04 1.68 1.61 3g45A1 LYS 508 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 3g45A1 LYS 508 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 3g45A1 MET 509 H 0.07 0.56 -0.13 -0.55 8.47 8.42 3g45A1 MET 509 HA 0.15 -0.01 0.42 -0.75 4.52 4.32 3g45A1 MET 509 HB2 0.06 0.11 0.16 -0.04 2.15 2.44 3g45A1 MET 509 HB3 0.06 -0.04 -0.04 -0.04 2.03 1.97 3g45A1 MET 509 HG2 0.26 -0.07 0.02 -0.04 2.63 2.80 3g45A1 MET 509 HG3 0.16 0.21 0.09 -0.04 2.56 2.98 3g45A1 MET 509 HE3 0.02 0.02 -0.32 -0.04 2.10 1.79 3g45A1 VAL 510 H 0.12 0.68 -0.16 -0.55 8.24 8.34 3g45A1 VAL 510 HA 0.14 0.02 0.37 -0.75 4.13 3.91 3g45A1 VAL 510 HB 0.38 0.08 0.11 -0.04 2.12 2.65 3g45A1 VAL 510 HG13 0.35 -0.01 -0.18 -0.04 0.97 1.08 3g45A1 VAL 510 HG23 0.22 0.04 0.02 -0.04 0.95 1.19 3g45A1 ILE 511 H 0.14 0.69 -0.02 -0.55 8.25 8.51 3g45A1 ILE 511 HA 0.13 -0.00 0.44 -0.75 4.18 4.00 3g45A1 ILE 511 HB 0.04 0.10 0.17 -0.04 1.89 2.16 3g45A1 ILE 511 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 3g45A1 ILE 511 HG13 0.04 0.04 0.09 -0.04 1.21 1.34 3g45A1 ILE 511 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 3g45A1 ILE 511 HD13 -0.10 -0.02 -0.10 -0.04 0.88 0.62 3g45A1 ASP 512 H 0.08 0.60 -0.23 -0.55 8.40 8.31 3g45A1 ASP 512 HA 0.05 -0.02 0.33 -0.75 4.63 4.24 3g45A1 ASP 512 HB2 0.08 0.16 0.12 -0.04 2.71 3.03 3g45A1 ASP 512 HB3 0.04 -0.05 -0.05 -0.04 2.70 2.60 3g45A1 MET 513 H 0.07 0.42 -0.24 -0.55 8.47 8.17 3g45A1 MET 513 HA 0.02 0.04 0.44 -0.75 4.52 4.27 3g45A1 MET 513 HB2 0.06 0.07 0.13 -0.04 2.15 2.38 3g45A1 MET 513 HB3 0.03 -0.03 -0.06 -0.04 2.03 1.93 3g45A1 MET 513 HG2 -0.01 -0.05 -0.18 -0.04 2.63 2.35 3g45A1 MET 513 HG3 0.01 0.09 -0.04 -0.04 2.56 2.58 3g45A1 MET 513 HE3 0.03 0.00 -0.35 -0.04 2.10 1.74 3g45A1 VAL 514 H 0.10 0.66 -0.02 -0.55 8.24 8.42 3g45A1 VAL 514 HA 0.11 0.06 0.29 -0.75 4.13 3.84 3g45A1 VAL 514 HB 0.12 0.02 0.08 -0.04 2.12 2.30 3g45A1 VAL 514 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.99 3g45A1 VAL 514 HG23 0.12 0.02 -0.04 -0.04 0.95 1.01 3g45A1 LEU 515 H 0.06 0.64 -0.05 -0.55 8.37 8.48 3g45A1 LEU 515 HA 0.03 -0.08 0.36 -0.75 4.35 3.91 3g45A1 LEU 515 HB2 0.03 0.12 0.05 -0.04 1.64 1.79 3g45A1 LEU 515 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 3g45A1 LEU 515 HG 0.03 0.13 0.05 -0.04 1.64 1.81 3g45A1 LEU 515 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3g45A1 LEU 515 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.72 3g45A1 ALA 516 H 0.03 0.38 -0.60 -0.55 8.40 7.67 3g45A1 ALA 516 HA -0.01 -0.02 0.52 -0.75 4.34 4.07 3g45A1 ALA 516 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 3g45A1 THR 517 H 0.08 0.62 -0.32 -0.55 8.28 8.11 3g45A1 THR 517 HA 0.15 0.12 0.67 -0.75 4.39 4.58 3g45A1 THR 517 HB 0.25 -0.10 0.09 -0.04 4.32 4.51 3g45A1 THR 517 HG23 0.08 0.04 -0.07 -0.04 1.22 1.23 3g45A1 ASP 518 H 0.06 0.40 -0.36 -0.55 8.40 7.95 3g45A1 ASP 518 HA 0.07 -0.10 0.57 -0.75 4.63 4.41 3g45A1 ASP 518 HB2 0.03 -0.01 0.17 -0.04 2.71 2.85 3g45A1 ASP 518 HB3 0.02 0.21 0.19 -0.04 2.70 3.07 3g45A1 MET 519 H 0.06 0.07 0.25 -0.55 8.47 8.30 3g45A1 MET 519 HA 0.21 0.14 0.23 -0.75 4.52 4.34 3g45A1 MET 519 HB2 -0.11 -0.03 0.18 -0.04 2.15 2.15 3g45A1 MET 519 HB3 -0.20 0.02 -0.02 -0.04 2.03 1.78 3g45A1 MET 519 HG2 0.10 -0.04 0.16 -0.04 2.63 2.80 3g45A1 MET 519 HG3 -0.01 -0.05 0.05 -0.04 2.56 2.50 3g45A1 MET 519 HE3 0.59 0.01 0.02 -0.04 2.10 2.67 3g45A1 SER 520 H -0.00 -0.06 -0.18 -0.55 8.46 7.68 3g45A1 SER 520 HA 0.04 0.07 0.07 -0.75 4.49 3.90 3g45A1 SER 520 HB2 0.01 0.23 -0.10 -0.04 3.95 4.04 3g45A1 SER 520 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.89 3g45A1 LYS 521 H 0.04 0.51 -0.54 -0.55 8.42 7.88 3g45A1 LYS 521 HA 0.03 -0.00 0.61 -0.75 4.32 4.20 3g45A1 LYS 521 HB2 -0.04 0.29 0.01 -0.04 1.87 2.09 3g45A1 LYS 521 HB3 -0.03 -0.11 0.11 -0.04 1.79 1.71 3g45A1 LYS 521 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 3g45A1 LYS 521 HG3 -0.01 0.04 -0.00 -0.04 1.46 1.45 3g45A1 LYS 521 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.57 3g45A1 LYS 521 HD3 0.01 -0.06 -0.36 -0.04 1.68 1.23 3g45A1 LYS 521 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3g45A1 LYS 521 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 3g45A1 HIS 522 H 0.22 0.63 -0.32 -0.55 8.41 8.40 3g45A1 HIS 522 HA -0.07 0.03 0.26 -0.75 4.63 4.09 3g45A1 HIS 522 HB2 0.37 0.03 0.18 -0.04 3.26 3.81 3g45A1 HIS 522 HB3 0.34 0.17 0.30 -0.04 3.20 3.97 3g45A1 HIS 522 HD2 0.13 -0.01 -0.08 -0.04 6.97 6.97 3g45A1 HIS 522 HE1 0.03 0.03 0.00 -0.04 7.75 7.78 3g45A1 MET 523 H 0.23 0.49 0.06 -0.55 8.47 8.71 3g45A1 MET 523 HA 0.09 0.05 0.42 -0.75 4.52 4.32 3g45A1 MET 523 HB2 0.18 -0.06 0.17 -0.04 2.15 2.40 3g45A1 MET 523 HB3 0.36 -0.04 0.03 -0.04 2.03 2.34 3g45A1 MET 523 HG2 0.28 0.28 0.08 -0.04 2.63 3.22 3g45A1 MET 523 HG3 0.22 -0.05 0.03 -0.04 2.56 2.71 3g45A1 MET 523 HE3 0.21 0.01 -0.03 -0.04 2.10 2.26 3g45A1 SER 524 H 0.02 0.16 -0.18 -0.55 8.46 7.92 3g45A1 SER 524 HA -0.11 0.01 0.48 -0.75 4.49 4.11 3g45A1 SER 524 HB2 -0.04 0.05 -0.03 -0.04 3.95 3.88 3g45A1 SER 524 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 3g45A1 LEU 525 H -0.10 0.63 -0.10 -0.55 8.37 8.25 3g45A1 LEU 525 HA -0.09 -0.01 0.53 -0.75 4.35 4.03 3g45A1 LEU 525 HB2 -0.20 0.19 0.15 -0.04 1.64 1.73 3g45A1 LEU 525 HB3 -0.10 -0.04 -0.07 -0.04 1.64 1.39 3g45A1 LEU 525 HG -0.10 -0.05 0.02 -0.04 1.64 1.46 3g45A1 LEU 525 HD13 -0.32 0.01 -0.07 -0.04 0.93 0.51 3g45A1 LEU 525 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 3g45A1 LEU 526 H -0.20 0.58 -0.06 -0.55 8.37 8.15 3g45A1 LEU 526 HA -0.09 0.05 0.49 -0.75 4.35 4.04 3g45A1 LEU 526 HB2 -0.32 0.08 0.10 -0.04 1.64 1.46 3g45A1 LEU 526 HB3 -0.09 0.07 0.11 -0.04 1.64 1.69 3g45A1 LEU 526 HG 0.02 -0.05 -0.14 -0.04 1.64 1.42 3g45A1 LEU 526 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 3g45A1 LEU 526 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.83 3g45A1 ALA 527 H -0.24 0.63 -0.04 -0.55 8.40 8.20 3g45A1 ALA 527 HA -0.45 -0.01 0.49 -0.75 4.34 3.61 3g45A1 ALA 527 HB3 -0.57 0.03 0.14 -0.04 1.41 0.97 3g45A1 ASP 528 H -0.15 0.56 -0.12 -0.55 8.40 8.15 3g45A1 ASP 528 HA -0.09 -0.03 0.36 -0.75 4.63 4.12 3g45A1 ASP 528 HB2 -0.08 0.17 0.18 -0.04 2.71 2.94 3g45A1 ASP 528 HB3 -0.06 -0.03 -0.02 -0.04 2.70 2.55 3g45A1 LEU 529 H -0.07 0.49 -0.24 -0.55 8.37 8.00 3g45A1 LEU 529 HA -0.03 0.02 0.48 -0.75 4.35 4.06 3g45A1 LEU 529 HB2 -0.01 0.10 0.11 -0.04 1.64 1.81 3g45A1 LEU 529 HB3 -0.03 0.07 0.13 -0.04 1.64 1.77 3g45A1 LEU 529 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 3g45A1 LEU 529 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 3g45A1 LEU 529 HD23 0.13 -0.00 -0.08 -0.04 0.89 0.89 3g45A1 LYS 530 H -0.07 0.58 -0.15 -0.55 8.42 8.22 3g45A1 LYS 530 HA -0.03 0.02 0.49 -0.75 4.32 4.05 3g45A1 LYS 530 HB2 -0.07 0.18 0.24 -0.04 1.87 2.18 3g45A1 LYS 530 HB3 -0.02 -0.07 -0.00 -0.04 1.79 1.65 3g45A1 LYS 530 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 3g45A1 LYS 530 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 3g45A1 LYS 530 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 3g45A1 LYS 530 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.65 3g45A1 LYS 530 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3g45A1 LYS 530 HE3 0.06 0.02 -0.06 -0.04 2.99 2.97 3g45A1 THR 531 H -0.07 0.53 -0.03 -0.55 8.28 8.15 3g45A1 THR 531 HA -0.04 0.01 0.46 -0.75 4.39 4.07 3g45A1 THR 531 HB -0.04 -0.02 -0.00 -0.04 4.32 4.21 3g45A1 THR 531 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.14 3g45A1 MET 532 H -0.05 0.42 -0.37 -0.55 8.47 7.92 3g45A1 MET 532 HA -0.04 0.01 0.38 -0.75 4.52 4.11 3g45A1 MET 532 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.14 3g45A1 MET 532 HB3 -0.05 0.17 0.15 -0.04 2.03 2.27 3g45A1 MET 532 HG2 -0.07 0.04 -0.20 -0.04 2.63 2.36 3g45A1 MET 532 HG3 -0.05 -0.05 -0.00 -0.04 2.56 2.42 3g45A1 MET 532 HE3 -0.03 -0.02 0.00 -0.04 2.10 2.01 3g45A1 VAL 533 H -0.05 0.49 -0.13 -0.55 8.24 8.00 3g45A1 VAL 533 HA -0.08 0.03 0.48 -0.75 4.13 3.82 3g45A1 VAL 533 HB -0.04 0.11 0.23 -0.04 2.12 2.37 3g45A1 VAL 533 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 3g45A1 VAL 533 HG23 -0.08 0.03 0.06 -0.04 0.95 0.91 3g45A1 GLU 534 H -0.04 0.44 -0.17 -0.55 8.60 8.29 3g45A1 GLU 534 HA -0.03 0.04 0.35 -0.75 4.29 3.90 3g45A1 GLU 534 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 3g45A1 GLU 534 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.98 3g45A1 GLU 534 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 3g45A1 GLU 534 HG3 -0.02 0.15 0.05 -0.04 2.34 2.49 3g45A1 THR 535 H -0.04 0.30 -0.67 -0.55 8.28 7.33 3g45A1 THR 535 HA -0.03 0.14 0.88 -0.75 4.39 4.63 3g45A1 THR 535 HB -0.02 -0.09 0.15 -0.04 4.32 4.31 3g45A1 THR 535 HG23 -0.02 0.07 -0.15 -0.04 1.22 1.08 3g45A1 LYS 536 H -0.04 0.31 -0.07 -0.55 8.42 8.06 3g45A1 LYS 536 HA -0.05 0.03 0.58 -0.75 4.32 4.13 3g45A1 LYS 536 HB2 -0.08 -0.07 0.07 -0.04 1.87 1.75 3g45A1 LYS 536 HB3 -0.07 0.16 0.17 -0.04 1.79 2.00 3g45A1 LYS 536 HG2 -0.06 0.25 0.16 -0.04 1.46 1.76 3g45A1 LYS 536 HG3 -0.06 -0.12 -0.05 -0.04 1.46 1.19 3g45A1 LYS 536 HD2 -0.07 -0.11 -0.11 -0.04 1.69 1.36 3g45A1 LYS 536 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.52 3g45A1 LYS 536 HE2 -0.11 -0.06 0.05 -0.04 2.99 2.83 3g45A1 LYS 536 HE3 -0.08 -0.07 0.01 -0.04 2.99 2.81 3g45A1 LYS 537 H -0.05 0.19 0.25 -0.55 8.42 8.25 3g45A1 LYS 537 HA -0.04 0.17 0.96 -0.75 4.32 4.65 3g45A1 LYS 537 HB2 -0.04 -0.05 0.21 -0.04 1.87 1.95 3g45A1 LYS 537 HB3 -0.04 0.03 0.05 -0.04 1.79 1.80 3g45A1 LYS 537 HG2 -0.03 0.07 -0.06 -0.04 1.46 1.40 3g45A1 LYS 537 HG3 -0.03 -0.09 0.01 -0.04 1.46 1.31 3g45A1 LYS 537 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 3g45A1 LYS 537 HD3 -0.03 0.25 -0.41 -0.04 1.68 1.45 3g45A1 LYS 537 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.90 3g45A1 LYS 537 HE3 -0.02 -0.08 -0.02 -0.04 2.99 2.83 3g45A1 VAL 538 H -0.04 0.18 0.14 -0.55 8.24 7.97 3g45A1 VAL 538 HA -0.06 0.22 0.83 -0.75 4.13 4.36 3g45A1 VAL 538 HB -0.05 -0.05 0.09 -0.04 2.12 2.08 3g45A1 VAL 538 HG13 -0.04 0.04 -0.26 -0.04 0.97 0.66 3g45A1 VAL 538 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.73 3g45A1 THR 539 H -0.05 0.86 0.08 -0.55 8.28 8.61 3g45A1 THR 539 HA -0.04 0.10 0.62 -0.75 4.39 4.32 3g45A1 THR 539 HB -0.04 -0.02 -0.06 -0.04 4.32 4.16 3g45A1 THR 539 HG23 -0.06 0.12 -0.12 -0.04 1.22 1.12 3g45A1 SER 540 H -0.04 0.19 0.13 -0.55 8.46 8.20 3g45A1 SER 540 HA -0.03 0.17 0.91 -0.75 4.49 4.79 3g45A1 SER 540 HB2 -0.02 0.04 0.02 -0.04 3.95 3.95 3g45A1 SER 540 HB3 -0.03 0.00 0.11 -0.04 3.93 3.97 3g45A1 SER 541 H -0.03 0.18 0.15 -0.55 8.46 8.22 3g45A1 SER 541 HA -0.03 0.03 0.32 -0.75 4.49 4.07 3g45A1 SER 541 HB2 -0.02 -0.07 -0.31 -0.04 3.95 3.51 3g45A1 SER 541 HB3 -0.03 0.10 0.23 -0.04 3.93 4.19 3g45A1 GLY 542 H -0.04 0.07 -0.26 -0.55 8.43 7.66 3g45A1 GLY 542 HA2 -0.05 0.03 0.21 -0.51 4.01 3.69 3g45A1 GLY 542 HA3 -0.04 0.11 0.36 -0.51 4.01 3.93 3g45A1 VAL 543 H -0.05 0.09 -0.51 -0.55 8.24 7.21 3g45A1 VAL 543 HA -0.08 0.22 0.48 -0.75 4.13 4.00 3g45A1 VAL 543 HB -0.06 -0.09 0.02 -0.04 2.12 1.95 3g45A1 VAL 543 HG13 -0.10 0.06 -0.06 -0.04 0.97 0.83 3g45A1 VAL 543 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.83 3g45A1 LEU 544 H -0.11 0.59 0.36 -0.55 8.37 8.66 3g45A1 LEU 544 HA -0.09 0.14 0.68 -0.75 4.35 4.33 3g45A1 LEU 544 HB2 -0.14 -0.01 0.14 -0.04 1.64 1.59 3g45A1 LEU 544 HB3 -0.11 -0.03 -0.05 -0.04 1.64 1.41 3g45A1 LEU 544 HG -0.13 0.05 0.07 -0.04 1.64 1.58 3g45A1 LEU 544 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.61 3g45A1 LEU 544 HD23 -0.12 0.04 0.01 -0.04 0.89 0.78 3g45A1 LEU 545 H -0.07 0.80 0.33 -0.55 8.37 8.89 3g45A1 LEU 545 HA -0.07 0.08 0.76 -0.75 4.35 4.37 3g45A1 LEU 545 HB2 -0.05 0.05 -0.15 -0.04 1.64 1.45 3g45A1 LEU 545 HB3 -0.04 -0.04 0.15 -0.04 1.64 1.66 3g45A1 LEU 545 HG -0.03 -0.09 -0.10 -0.04 1.64 1.38 3g45A1 LEU 545 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.81 3g45A1 LEU 545 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 3g45A1 LEU 546 H -0.07 0.28 0.00 -0.55 8.37 8.04 3g45A1 LEU 546 HA -0.03 0.09 0.79 -0.75 4.35 4.44 3g45A1 LEU 546 HB2 -0.08 0.05 0.09 -0.04 1.64 1.66 3g45A1 LEU 546 HB3 -0.02 -0.09 -0.11 -0.04 1.64 1.38 3g45A1 LEU 546 HG -0.11 0.00 -0.49 -0.04 1.64 1.00 3g45A1 LEU 546 HD13 -0.09 0.00 -0.09 -0.04 0.93 0.71 3g45A1 LEU 546 HD23 -0.04 0.06 -0.15 -0.04 0.89 0.71 3g45A1 ASP 547 H -0.02 0.15 -0.01 -0.55 8.40 7.98 3g45A1 ASP 547 HA -0.00 0.11 0.35 -0.75 4.63 4.34 3g45A1 ASP 547 HB2 -0.00 -0.12 0.19 -0.04 2.71 2.74 3g45A1 ASP 547 HB3 0.01 0.00 -0.00 -0.04 2.70 2.66 3g45A1 ASN 548 H 0.01 0.03 0.08 -0.55 8.53 8.11 3g45A1 ASN 548 HA 0.06 0.16 0.42 -0.75 4.76 4.65 3g45A1 ASN 548 HB2 0.06 -0.08 0.11 -0.04 2.88 2.93 3g45A1 ASN 548 HB3 0.03 0.10 0.11 -0.04 2.79 2.99 3g45A1 ASN 548 HD21 0.01 0.15 -0.04 -0.04 7.03 7.11 3g45A1 ASN 548 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.69 3g45A1 TYR 549 H 0.18 0.17 0.17 -0.55 8.29 8.26 3g45A1 TYR 549 HA 0.04 0.15 0.47 -0.75 4.56 4.46 3g45A1 TYR 549 HB2 0.02 0.07 0.14 -0.04 3.06 3.24 3g45A1 TYR 549 HB3 0.01 -0.03 0.15 -0.04 2.98 3.07 3g45A1 TYR 549 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.06 3g45A1 TYR 549 HE2 0.01 0.04 -0.06 -0.04 6.85 6.79 3g45A1 THR 550 H 0.13 0.09 -0.08 -0.55 8.28 7.87 3g45A1 THR 550 HA -0.07 0.09 0.34 -0.75 4.39 3.99 3g45A1 THR 550 HB 0.03 -0.07 0.04 -0.04 4.32 4.28 3g45A1 THR 550 HG23 -0.01 0.04 -0.21 -0.04 1.22 1.00 3g45A1 ASP 551 H -0.01 0.08 -0.40 -0.55 8.40 7.52 3g45A1 ASP 551 HA -0.03 0.12 0.38 -0.75 4.63 4.35 3g45A1 ASP 551 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 3g45A1 ASP 551 HB3 -0.02 0.09 -0.04 -0.04 2.70 2.69 3g45A1 ARG 552 H -0.04 0.31 -0.23 -0.55 8.46 7.95 3g45A1 ARG 552 HA 0.13 0.08 0.40 -0.75 4.34 4.20 3g45A1 ARG 552 HB2 -0.05 0.05 0.16 -0.04 1.90 2.02 3g45A1 ARG 552 HB3 0.16 -0.06 -0.01 -0.04 1.80 1.85 3g45A1 ARG 552 HG2 0.09 0.01 -0.02 -0.04 1.67 1.71 3g45A1 ARG 552 HG3 0.03 0.06 -0.13 -0.04 1.67 1.59 3g45A1 ARG 552 HD2 0.07 0.21 -0.12 -0.04 3.22 3.34 3g45A1 ARG 552 HD3 0.11 -0.14 -0.08 -0.04 3.22 3.07 3g45A1 ILE 553 H -0.32 0.62 -0.05 -0.55 8.25 7.96 3g45A1 ILE 553 HA -0.17 0.04 0.41 -0.75 4.18 3.70 3g45A1 ILE 553 HB -0.96 -0.00 0.05 -0.04 1.89 0.93 3g45A1 ILE 553 HG12 -0.09 -0.00 -0.04 -0.04 1.49 1.32 3g45A1 ILE 553 HG13 -0.09 0.01 -0.04 -0.04 1.21 1.05 3g45A1 ILE 553 HG23 -0.22 0.02 -0.12 -0.04 0.93 0.57 3g45A1 ILE 553 HD13 -0.07 0.02 0.02 -0.04 0.88 0.82 3g45A1 GLN 554 H -0.09 0.38 -0.33 -0.55 8.47 7.89 3g45A1 GLN 554 HA -0.03 0.03 0.36 -0.75 4.36 3.96 3g45A1 GLN 554 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 3g45A1 GLN 554 HB3 -0.02 0.14 0.10 -0.04 2.02 2.21 3g45A1 GLN 554 HG2 -0.01 0.01 -0.23 -0.04 2.40 2.13 3g45A1 GLN 554 HG3 -0.03 -0.04 -0.02 -0.04 2.39 2.26 3g45A1 GLN 554 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.79 3g45A1 GLN 554 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.59 3g45A1 VAL 555 H 0.04 0.37 -0.26 -0.55 8.24 7.83 3g45A1 VAL 555 HA 0.14 0.08 0.49 -0.75 4.13 4.09 3g45A1 VAL 555 HB 0.20 0.09 0.14 -0.04 2.12 2.51 3g45A1 VAL 555 HG13 0.28 -0.01 -0.16 -0.04 0.97 1.04 3g45A1 VAL 555 HG23 0.02 0.03 -0.00 -0.04 0.95 0.95 3g45A1 LEU 556 H 0.02 0.52 -0.04 -0.55 8.37 8.33 3g45A1 LEU 556 HA -0.05 0.03 0.39 -0.75 4.35 3.97 3g45A1 LEU 556 HB2 -0.12 0.05 0.15 -0.04 1.64 1.67 3g45A1 LEU 556 HB3 -0.13 -0.03 -0.04 -0.04 1.64 1.40 3g45A1 LEU 556 HG -0.66 0.05 0.04 -0.04 1.64 1.03 3g45A1 LEU 556 HD13 -0.31 -0.03 -0.07 -0.04 0.93 0.48 3g45A1 LEU 556 HD23 -0.59 -0.01 -0.03 -0.04 0.89 0.22 3g45A1 ARG 557 H -0.02 0.64 -0.26 -0.55 8.46 8.27 3g45A1 ARG 557 HA -0.01 0.01 0.42 -0.75 4.34 4.01 3g45A1 ARG 557 HB2 -0.00 0.02 0.06 -0.04 1.90 1.93 3g45A1 ARG 557 HB3 -0.02 0.02 0.01 -0.04 1.80 1.77 3g45A1 ARG 557 HG2 -0.02 0.07 0.07 -0.04 1.67 1.75 3g45A1 ARG 557 HG3 -0.01 0.04 -0.24 -0.04 1.67 1.41 3g45A1 ARG 557 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.05 3g45A1 ARG 557 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 3g45A1 ASN 558 H 0.05 0.43 -0.27 -0.55 8.53 8.19 3g45A1 ASN 558 HA 0.06 0.06 0.64 -0.75 4.76 4.76 3g45A1 ASN 558 HB2 0.16 0.14 0.19 -0.04 2.88 3.33 3g45A1 ASN 558 HB3 0.14 -0.06 -0.03 -0.04 2.79 2.81 3g45A1 ASN 558 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 3g45A1 ASN 558 HD22 0.04 0.47 0.09 -0.04 7.74 8.29 3g45A1 MET 559 H 0.04 0.57 -0.22 -0.55 8.47 8.30 3g45A1 MET 559 HA -0.71 0.00 0.39 -0.75 4.52 3.45 3g45A1 MET 559 HB2 0.15 0.10 0.07 -0.04 2.15 2.43 3g45A1 MET 559 HB3 -0.04 0.11 0.14 -0.04 2.03 2.21 3g45A1 MET 559 HG2 -0.11 -0.06 -0.16 -0.04 2.63 2.25 3g45A1 MET 559 HG3 -0.17 -0.02 -0.04 -0.04 2.56 2.29 3g45A1 MET 559 HE3 0.45 0.01 -0.15 -0.04 2.10 2.36 3g45A1 VAL 560 H -0.07 0.55 -0.06 -0.55 8.24 8.12 3g45A1 VAL 560 HA -0.10 0.03 0.54 -0.75 4.13 3.84 3g45A1 VAL 560 HB -0.03 0.09 0.06 -0.04 2.12 2.20 3g45A1 VAL 560 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 3g45A1 VAL 560 HG23 -0.04 0.01 0.00 -0.04 0.95 0.88 3g45A1 HIS 561 H 0.03 0.45 -0.31 -0.55 8.41 8.03 3g45A1 HIS 561 HA -0.02 0.01 0.46 -0.75 4.63 4.33 3g45A1 HIS 561 HB2 -0.01 0.15 0.09 -0.04 3.26 3.45 3g45A1 HIS 561 HB3 -0.08 0.06 0.15 -0.04 3.20 3.28 3g45A1 HIS 561 HD2 -0.03 -0.02 -0.08 -0.04 6.97 6.80 3g45A1 HIS 561 HE1 0.31 -0.06 -0.03 -0.04 7.75 7.93 3g45A1 CYS 562 H -0.31 0.60 -0.31 -0.55 8.50 7.94 3g45A1 CYS 562 HA -0.51 0.01 0.38 -0.75 4.58 3.71 3g45A1 CYS 562 HB2 -0.86 0.14 0.13 -0.04 2.97 2.34 3g45A1 CYS 562 HB3 -1.21 -0.09 -0.15 -0.04 2.97 1.48 3g45A1 ALA 563 H -0.18 0.63 -0.09 -0.55 8.40 8.21 3g45A1 ALA 563 HA 0.11 -0.03 0.43 -0.75 4.34 4.10 3g45A1 ALA 563 HB3 -0.09 0.03 0.10 -0.04 1.41 1.42 3g45A1 ASP 564 H -0.10 0.64 -0.29 -0.55 8.40 8.10 3g45A1 ASP 564 HA -0.05 -0.07 0.25 -0.75 4.63 4.00 3g45A1 ASP 564 HB2 -0.05 0.18 0.13 -0.04 2.71 2.93 3g45A1 ASP 564 HB3 0.09 0.11 0.03 -0.04 2.70 2.89 3g45A1 LEU 565 H -0.04 0.38 -0.46 -0.55 8.37 7.70 3g45A1 LEU 565 HA 0.17 0.05 0.85 -0.75 4.35 4.66 3g45A1 LEU 565 HB2 -0.05 0.09 0.11 -0.04 1.64 1.75 3g45A1 LEU 565 HB3 0.08 -0.12 0.18 -0.04 1.64 1.74 3g45A1 LEU 565 HG -0.08 0.14 -0.08 -0.04 1.64 1.58 3g45A1 LEU 565 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 3g45A1 LEU 565 HD23 0.36 -0.01 -0.06 -0.04 0.89 1.14 3g45A1 SER 566 H 0.07 0.56 -0.28 -0.55 8.46 8.26 3g45A1 SER 566 HA 0.28 0.12 0.69 -0.75 4.49 4.83 3g45A1 SER 566 HB2 0.18 -0.14 0.09 -0.04 3.95 4.04 3g45A1 SER 566 HB3 0.47 0.10 0.08 -0.04 3.93 4.55 3g45A1 ASN 567 H -0.00 0.17 -0.25 -0.55 8.53 7.90 3g45A1 ASN 567 HA -0.11 0.00 0.21 -0.75 4.76 4.11 3g45A1 ASN 567 HB2 0.12 0.06 0.04 -0.04 2.88 3.07 3g45A1 ASN 567 HB3 0.28 -0.05 -0.04 -0.04 2.79 2.94 3g45A1 ASN 567 HD21 -1.52 0.01 -0.03 -0.04 7.03 5.44 3g45A1 ASN 567 HD22 -0.73 -0.03 -0.07 -0.04 7.74 6.88 3g45A1 PRO 568 HA -1.69 0.08 0.47 -0.51 4.44 2.79 3g45A1 PRO 568 HB2 -0.32 0.06 -0.05 -0.04 2.28 1.93 3g45A1 PRO 568 HB3 -0.64 -0.01 0.07 -0.04 2.02 1.40 3g45A1 PRO 568 HG2 -0.07 0.05 -0.02 -0.04 2.03 1.94 3g45A1 PRO 568 HG3 0.12 -0.01 -0.04 -0.04 2.03 2.06 3g45A1 PRO 568 HD2 -0.05 0.32 -0.16 -0.04 3.68 3.75 3g45A1 PRO 568 HD3 0.11 -0.01 -0.02 -0.04 3.65 3.69 3g45A1 THR 569 H -0.18 0.42 -0.47 -0.55 8.28 7.49 3g45A1 THR 569 HA -0.20 0.08 0.67 -0.75 4.39 4.18 3g45A1 THR 569 HB -0.46 -0.08 0.10 -0.04 4.32 3.85 3g45A1 THR 569 HG23 -0.99 -0.01 -0.06 -0.04 1.22 0.12 3g45A1 LYS 570 H -0.03 0.28 -0.17 -0.55 8.42 7.94 3g45A1 LYS 570 HA 0.10 0.11 0.67 -0.75 4.32 4.45 3g45A1 LYS 570 HB2 0.14 0.03 0.04 -0.04 1.87 2.04 3g45A1 LYS 570 HB3 0.02 -0.14 0.16 -0.04 1.79 1.79 3g45A1 LYS 570 HG2 -0.11 0.23 -0.01 -0.04 1.46 1.53 3g45A1 LYS 570 HG3 -0.06 -0.10 -0.03 -0.04 1.46 1.23 3g45A1 LYS 570 HD2 -0.58 0.13 0.09 -0.04 1.69 1.29 3g45A1 LYS 570 HD3 -0.61 -0.02 -0.08 -0.04 1.68 0.92 3g45A1 LYS 570 HE2 -2.16 -0.02 -0.01 -0.04 2.99 0.76 3g45A1 LYS 570 HE3 -0.53 -0.00 -0.13 -0.04 2.99 2.29 3g45A1 SER 571 H 0.06 0.11 0.13 -0.55 8.46 8.22 3g45A1 SER 571 HA 0.04 0.14 0.39 -0.75 4.49 4.32 3g45A1 SER 571 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 3g45A1 SER 571 HB3 0.04 0.11 0.15 -0.04 3.93 4.18 3g45A1 LEU 572 H -0.03 0.16 0.16 -0.55 8.37 8.12 3g45A1 LEU 572 HA 0.07 0.16 0.20 -0.75 4.35 4.03 3g45A1 LEU 572 HB2 -0.15 0.07 0.12 -0.04 1.64 1.64 3g45A1 LEU 572 HB3 -0.26 -0.04 0.10 -0.04 1.64 1.39 3g45A1 LEU 572 HG -0.77 -0.03 -0.09 -0.04 1.64 0.71 3g45A1 LEU 572 HD13 -0.25 0.01 0.02 -0.04 0.93 0.66 3g45A1 LEU 572 HD23 -1.42 0.02 -0.03 -0.04 0.89 -0.58 3g45A1 GLU 573 H -0.09 0.07 -0.14 -0.55 8.60 7.90 3g45A1 GLU 573 HA -0.16 0.10 0.43 -0.75 4.29 3.90 3g45A1 GLU 573 HB2 -0.09 0.04 0.08 -0.04 2.09 2.07 3g45A1 GLU 573 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.90 3g45A1 GLU 573 HG2 -0.09 -0.02 -0.23 -0.04 2.34 1.95 3g45A1 GLU 573 HG3 -0.14 0.02 0.01 -0.04 2.34 2.18 3g45A1 LEU 574 H 0.04 0.12 -0.27 -0.55 8.37 7.70 3g45A1 LEU 574 HA 0.07 -0.02 0.40 -0.75 4.35 4.05 3g45A1 LEU 574 HB2 0.17 0.16 0.11 -0.04 1.64 2.03 3g45A1 LEU 574 HB3 0.30 0.03 0.03 -0.04 1.64 1.96 3g45A1 LEU 574 HG 0.06 -0.09 0.03 -0.04 1.64 1.61 3g45A1 LEU 574 HD13 0.04 0.03 0.00 -0.04 0.93 0.97 3g45A1 LEU 574 HD23 0.14 -0.03 0.05 -0.04 0.89 1.01 3g45A1 TYR 575 H 0.27 0.65 -0.11 -0.55 8.29 8.55 3g45A1 TYR 575 HA 0.42 0.01 0.27 -0.75 4.56 4.51 3g45A1 TYR 575 HB2 0.15 0.23 -0.01 -0.04 3.06 3.40 3g45A1 TYR 575 HB3 0.10 -0.02 0.00 -0.04 2.98 3.02 3g45A1 TYR 575 HD2 0.23 -0.05 -0.08 -0.04 7.15 7.21 3g45A1 TYR 575 HE2 0.24 -0.02 -0.11 -0.04 6.85 6.92 3g45A1 ARG 576 H -0.02 0.57 -0.31 -0.55 8.46 8.14 3g45A1 ARG 576 HA -0.10 0.02 0.39 -0.75 4.34 3.89 3g45A1 ARG 576 HB2 -0.19 0.15 0.15 -0.04 1.90 1.96 3g45A1 ARG 576 HB3 -0.14 -0.05 -0.05 -0.04 1.80 1.52 3g45A1 ARG 576 HG2 -0.24 -0.04 -0.01 -0.04 1.67 1.34 3g45A1 ARG 576 HG3 -0.53 0.07 0.00 -0.04 1.67 1.17 3g45A1 ARG 576 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.05 3g45A1 ARG 576 HD3 -0.31 0.01 -0.03 -0.04 3.22 2.85 3g45A1 GLN 577 H -0.16 0.43 -0.09 -0.55 8.47 8.10 3g45A1 GLN 577 HA -0.24 0.03 0.62 -0.75 4.36 4.02 3g45A1 GLN 577 HB2 -0.58 0.18 0.19 -0.04 2.15 1.89 3g45A1 GLN 577 HB3 -0.95 -0.05 0.02 -0.04 2.02 1.00 3g45A1 GLN 577 HG2 -0.51 -0.03 0.06 -0.04 2.40 1.88 3g45A1 GLN 577 HG3 -0.35 0.07 0.10 -0.04 2.39 2.17 3g45A1 GLN 577 HE21 -0.27 -0.16 -0.12 -0.04 6.97 6.38 3g45A1 GLN 577 HE22 -0.27 0.58 -0.11 -0.04 7.69 7.86 3g45A1 TRP 578 H 0.14 0.46 -0.19 -0.55 7.97 7.83 3g45A1 TRP 578 HA 0.21 0.03 0.44 -0.75 4.62 4.55 3g45A1 TRP 578 HB2 0.27 0.15 0.12 -0.04 3.23 3.72 3g45A1 TRP 578 HB3 0.30 -0.03 -0.01 -0.04 3.23 3.45 3g45A1 TRP 578 HD1 0.18 0.03 -0.29 -0.04 7.22 7.10 3g45A1 TRP 578 HE1 -0.05 -0.03 -0.06 -0.04 10.20 10.01 3g45A1 TRP 578 HE3 0.10 -0.02 0.05 -0.04 7.59 7.68 3g45A1 TRP 578 HZ2 -0.47 -0.04 -0.07 -0.04 7.44 6.81 3g45A1 TRP 578 HZ3 -0.27 0.03 0.01 -0.04 7.13 6.85 3g45A1 TRP 578 HH2 -0.36 -0.07 -0.40 -0.04 7.19 6.32 3g45A1 THR 579 H 0.18 0.60 -0.07 -0.55 8.28 8.44 3g45A1 THR 579 HA -0.02 0.01 0.41 -0.75 4.39 4.03 3g45A1 THR 579 HB -0.02 0.12 0.14 -0.04 4.32 4.53 3g45A1 THR 579 HG23 -0.09 -0.02 -0.11 -0.04 1.22 0.96 3g45A1 ASP 580 H -0.01 0.47 -0.26 -0.55 8.40 8.05 3g45A1 ASP 580 HA -0.07 -0.01 0.32 -0.75 4.63 4.12 3g45A1 ASP 580 HB2 -0.07 0.10 0.17 -0.04 2.71 2.86 3g45A1 ASP 580 HB3 -0.05 -0.05 0.08 -0.04 2.70 2.64 3g45A1 ARG 581 H 0.03 0.43 -0.28 -0.55 8.46 8.09 3g45A1 ARG 581 HA -0.01 0.03 0.55 -0.75 4.34 4.16 3g45A1 ARG 581 HB2 0.29 0.11 0.20 -0.04 1.90 2.45 3g45A1 ARG 581 HB3 0.23 -0.03 -0.17 -0.04 1.80 1.80 3g45A1 ARG 581 HG2 0.02 0.04 0.10 -0.04 1.67 1.79 3g45A1 ARG 581 HG3 -0.05 -0.04 0.06 -0.04 1.67 1.61 3g45A1 ARG 581 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 3g45A1 ARG 581 HD3 0.12 0.06 0.11 -0.04 3.22 3.47 3g45A1 ILE 582 H -0.07 0.64 -0.02 -0.55 8.25 8.26 3g45A1 ILE 582 HA -0.45 -0.06 0.38 -0.75 4.18 3.30 3g45A1 ILE 582 HB -0.91 0.05 0.11 -0.04 1.89 1.09 3g45A1 ILE 582 HG12 -0.98 0.04 -0.02 -0.04 1.49 0.50 3g45A1 ILE 582 HG13 -1.80 -0.06 -0.01 -0.04 1.21 -0.69 3g45A1 ILE 582 HG23 -0.51 0.03 0.05 -0.04 0.93 0.46 3g45A1 ILE 582 HD13 -0.82 -0.02 0.01 -0.04 0.88 0.01 3g45A1 MET 583 H -0.38 0.61 -0.15 -0.55 8.47 8.00 3g45A1 MET 583 HA -0.76 0.04 0.44 -0.75 4.52 3.49 3g45A1 MET 583 HB2 -0.32 0.08 0.11 -0.04 2.15 1.98 3g45A1 MET 583 HB3 -0.80 -0.05 0.00 -0.04 2.03 1.14 3g45A1 MET 583 HG2 -0.31 0.26 0.08 -0.04 2.63 2.63 3g45A1 MET 583 HG3 -0.21 -0.08 -0.01 -0.04 2.56 2.22 3g45A1 MET 583 HE3 -0.34 -0.01 0.01 -0.04 2.10 1.71 3g45A1 GLU 584 H -0.22 0.57 -0.10 -0.55 8.60 8.31 3g45A1 GLU 584 HA 0.01 -0.02 0.54 -0.75 4.29 4.07 3g45A1 GLU 584 HB2 -0.02 0.04 0.19 -0.04 2.09 2.26 3g45A1 GLU 584 HB3 -0.05 0.16 0.27 -0.04 1.99 2.33 3g45A1 GLU 584 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.13 3g45A1 GLU 584 HG3 0.03 -0.05 0.03 -0.04 2.34 2.32 3g45A1 GLU 585 H -0.12 0.58 -0.13 -0.55 8.60 8.39 3g45A1 GLU 585 HA 0.04 0.01 0.52 -0.75 4.29 4.10 3g45A1 GLU 585 HB2 0.02 -0.16 0.17 -0.04 2.09 2.08 3g45A1 GLU 585 HB3 -0.08 0.17 0.20 -0.04 1.99 2.23 3g45A1 GLU 585 HG2 0.21 0.06 -0.17 -0.04 2.34 2.39 3g45A1 GLU 585 HG3 0.10 0.09 0.18 -0.04 2.34 2.68 3g45A1 PHE 586 H -0.13 0.73 0.08 -0.55 8.34 8.47 3g45A1 PHE 586 HA -0.05 -0.04 0.60 -0.75 4.62 4.38 3g45A1 PHE 586 HB2 -0.37 0.08 0.22 -0.04 3.15 3.04 3g45A1 PHE 586 HB3 -0.10 0.05 -0.01 -0.04 3.06 2.97 3g45A1 PHE 586 HD2 -0.18 -0.01 -0.04 -0.04 7.28 7.01 3g45A1 PHE 586 HE2 -0.27 -0.04 -0.04 -0.04 7.38 6.99 3g45A1 PHE 586 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 3g45A1 PHE 587 H -0.05 0.71 -0.10 -0.55 8.34 8.34 3g45A1 PHE 587 HA 0.02 0.14 0.39 -0.75 4.62 4.42 3g45A1 PHE 587 HB2 -0.00 0.16 0.23 -0.04 3.15 3.49 3g45A1 PHE 587 HB3 -0.03 -0.12 0.07 -0.04 3.06 2.94 3g45A1 PHE 587 HD2 0.00 -0.01 -0.22 -0.04 7.28 7.00 3g45A1 PHE 587 HE2 -0.00 -0.02 -0.21 -0.04 7.38 7.10 3g45A1 PHE 587 HZ -0.01 -0.08 -0.05 -0.04 7.32 7.14 3g45A1 GLN 588 H 0.13 0.49 -0.07 -0.55 8.47 8.48 3g45A1 GLN 588 HA 0.06 -0.00 0.61 -0.75 4.36 4.27 3g45A1 GLN 588 HB2 0.05 0.11 0.22 -0.04 2.15 2.49 3g45A1 GLN 588 HB3 0.03 -0.03 0.09 -0.04 2.02 2.08 3g45A1 GLN 588 HG2 0.05 -0.05 0.08 -0.04 2.40 2.44 3g45A1 GLN 588 HG3 0.08 0.08 0.11 -0.04 2.39 2.63 3g45A1 GLN 588 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 3g45A1 GLN 588 HE22 0.05 -0.01 0.02 -0.04 7.69 7.70 3g45A1 GLN 589 H 0.05 0.51 -0.05 -0.55 8.47 8.43 3g45A1 GLN 589 HA -0.19 0.02 0.62 -0.75 4.36 4.05 3g45A1 GLN 589 HB2 -0.10 0.13 0.30 -0.04 2.15 2.43 3g45A1 GLN 589 HB3 -0.02 0.16 0.27 -0.04 2.02 2.39 3g45A1 GLN 589 HG2 -0.07 -0.01 -0.20 -0.04 2.40 2.08 3g45A1 GLN 589 HG3 -0.61 -0.04 0.12 -0.04 2.39 1.83 3g45A1 GLN 589 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 3g45A1 GLN 589 HE22 0.08 0.04 -0.02 -0.04 7.69 7.74 3g45A1 GLY 590 H 0.08 0.63 -0.03 -0.55 8.43 8.56 3g45A1 GLY 590 HA2 0.07 -0.12 0.42 -0.51 4.01 3.87 3g45A1 GLY 590 HA3 0.08 0.35 0.38 -0.51 4.01 4.31 3g45A1 ASP 591 H 0.04 0.43 -0.14 -0.55 8.40 8.18 3g45A1 ASP 591 HA 0.02 -0.01 0.54 -0.75 4.63 4.43 3g45A1 ASP 591 HB2 0.03 0.12 0.22 -0.04 2.71 3.03 3g45A1 ASP 591 HB3 0.02 -0.04 0.07 -0.04 2.70 2.71 3g45A1 LYS 592 H 0.03 0.54 -0.03 -0.55 8.42 8.41 3g45A1 LYS 592 HA 0.08 -0.00 0.53 -0.75 4.32 4.18 3g45A1 LYS 592 HB2 -0.07 0.10 0.24 -0.04 1.87 2.09 3g45A1 LYS 592 HB3 0.17 -0.05 0.06 -0.04 1.79 1.94 3g45A1 LYS 592 HG2 0.05 -0.05 0.07 -0.04 1.46 1.48 3g45A1 LYS 592 HG3 -0.00 0.17 0.14 -0.04 1.46 1.73 3g45A1 LYS 592 HD2 0.01 -0.04 0.01 -0.04 1.69 1.64 3g45A1 LYS 592 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3g45A1 LYS 592 HE2 -0.22 0.01 0.01 -0.04 2.99 2.75 3g45A1 LYS 592 HE3 -0.18 -0.05 -0.05 -0.04 2.99 2.67 3g45A1 GLU 593 H 0.15 0.62 -0.11 -0.55 8.60 8.71 3g45A1 GLU 593 HA 0.20 0.01 0.47 -0.75 4.29 4.20 3g45A1 GLU 593 HB2 0.12 0.08 0.13 -0.04 2.09 2.37 3g45A1 GLU 593 HB3 0.10 0.07 -0.30 -0.04 1.99 1.82 3g45A1 GLU 593 HG2 0.15 0.04 -0.04 -0.04 2.34 2.45 3g45A1 GLU 593 HG3 0.49 -0.04 -0.00 -0.04 2.34 2.74 3g45A1 ARG 594 H 0.07 0.46 -0.13 -0.55 8.46 8.31 3g45A1 ARG 594 HA 0.04 0.08 0.42 -0.75 4.34 4.13 3g45A1 ARG 594 HB2 0.04 0.08 0.19 -0.04 1.90 2.16 3g45A1 ARG 594 HB3 0.04 0.04 0.17 -0.04 1.80 2.00 3g45A1 ARG 594 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 3g45A1 ARG 594 HG3 0.03 -0.02 0.05 -0.04 1.67 1.69 3g45A1 ARG 594 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 3g45A1 ARG 594 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 3g45A1 GLU 595 H 0.05 0.77 0.07 -0.55 8.60 8.94 3g45A1 GLU 595 HA 0.03 -0.04 0.46 -0.75 4.29 3.99 3g45A1 GLU 595 HB2 0.06 0.14 0.18 -0.04 2.09 2.43 3g45A1 GLU 595 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.93 3g45A1 GLU 595 HG2 0.03 -0.06 0.06 -0.04 2.34 2.33 3g45A1 GLU 595 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 3g45A1 ARG 596 H 0.06 0.37 -0.45 -0.55 8.46 7.90 3g45A1 ARG 596 HA 0.02 0.05 0.49 -0.75 4.34 4.15 3g45A1 ARG 596 HB2 0.07 0.21 0.18 -0.04 1.90 2.32 3g45A1 ARG 596 HB3 0.00 -0.07 0.08 -0.04 1.80 1.77 3g45A1 ARG 596 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 3g45A1 ARG 596 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 3g45A1 ARG 596 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.11 3g45A1 ARG 596 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3g45A1 GLY 597 H 0.03 0.52 -0.41 -0.55 8.43 8.02 3g45A1 GLY 597 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 3g45A1 GLY 597 HA3 0.01 -0.02 0.49 -0.51 4.01 3.98 3g45A1 MET 598 H 0.02 0.41 -0.25 -0.55 8.47 8.11 3g45A1 MET 598 HA -0.00 0.09 0.64 -0.75 4.52 4.49 3g45A1 MET 598 HB2 0.03 -0.05 -0.06 -0.04 2.15 2.04 3g45A1 MET 598 HB3 -0.00 -0.07 0.07 -0.04 2.03 1.99 3g45A1 MET 598 HG2 -0.05 0.00 -0.03 -0.04 2.63 2.51 3g45A1 MET 598 HG3 -0.02 0.10 -0.12 -0.04 2.56 2.48 3g45A1 MET 598 HE3 -0.17 -0.01 -0.05 -0.04 2.10 1.83 3g45A1 GLU 599 H 0.01 0.09 0.10 -0.55 8.60 8.25 3g45A1 GLU 599 HA 0.02 0.07 0.52 -0.75 4.29 4.14 3g45A1 GLU 599 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 3g45A1 GLU 599 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.92 3g45A1 GLU 599 HG2 0.02 0.12 -0.15 -0.04 2.34 2.29 3g45A1 GLU 599 HG3 0.02 -0.04 0.05 -0.04 2.34 2.34 3g45A1 ILE 600 H 0.03 0.11 0.10 -0.55 8.25 7.94 3g45A1 ILE 600 HA 0.06 0.06 0.40 -0.75 4.18 3.94 3g45A1 ILE 600 HB 0.04 -0.04 0.05 -0.04 1.89 1.89 3g45A1 ILE 600 HG12 0.03 -0.01 0.09 -0.04 1.49 1.56 3g45A1 ILE 600 HG13 0.03 -0.06 0.01 -0.04 1.21 1.15 3g45A1 ILE 600 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 3g45A1 ILE 600 HD13 0.04 0.07 -0.08 -0.04 0.88 0.87 3g45A1 SER 601 H 0.06 0.08 0.12 -0.55 8.46 8.17 3g45A1 SER 601 HA 0.03 0.14 0.36 -0.75 4.49 4.27 3g45A1 SER 601 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 3g45A1 SER 601 HB3 0.00 0.08 0.09 -0.04 3.93 4.06 3g45A1 PRO 602 HA 0.07 0.01 0.53 -0.51 4.44 4.54 3g45A1 PRO 602 HB2 0.24 0.02 -0.02 -0.04 2.28 2.47 3g45A1 PRO 602 HB3 0.11 0.08 0.08 -0.04 2.02 2.25 3g45A1 PRO 602 HG2 0.05 0.11 -0.11 -0.04 2.03 2.04 3g45A1 PRO 602 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 3g45A1 PRO 602 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 3g45A1 PRO 602 HD3 0.03 0.16 0.16 -0.04 3.65 3.96 3g45A1 MET 603 H 0.07 0.13 0.15 -0.55 8.47 8.28 3g45A1 MET 603 HA 0.08 -0.02 0.29 -0.75 4.52 4.11 3g45A1 MET 603 HB2 -0.20 0.23 0.22 -0.04 2.15 2.35 3g45A1 MET 603 HB3 0.00 -0.04 0.15 -0.04 2.03 2.10 3g45A1 MET 603 HG2 -0.10 -0.03 -0.43 -0.04 2.63 2.04 3g45A1 MET 603 HG3 -0.87 0.03 -0.09 -0.04 2.56 1.59 3g45A1 MET 603 HE3 -0.10 -0.00 -0.03 -0.04 2.10 1.93 3g45A1 CYS 604 H 0.09 0.37 -0.36 -0.55 8.50 8.05 3g45A1 CYS 604 HA 0.30 0.20 0.67 -0.75 4.58 4.99 3g45A1 CYS 604 HB2 0.07 0.08 -0.05 -0.04 2.97 3.02 3g45A1 CYS 604 HB3 0.10 -0.08 0.16 -0.04 2.97 3.11 3g45A1 ASP 605 H 0.11 0.05 -0.09 -0.55 8.40 7.92 3g45A1 ASP 605 HA -0.04 0.18 0.81 -0.75 4.63 4.82 3g45A1 ASP 605 HB2 0.03 0.10 0.04 -0.04 2.71 2.84 3g45A1 ASP 605 HB3 0.02 -0.08 0.06 -0.04 2.70 2.66 3g45A1 LYS 606 H -0.42 0.30 0.16 -0.55 8.42 7.91 3g45A1 LYS 606 HA -1.81 0.08 0.42 -0.75 4.32 2.26 3g45A1 LYS 606 HB2 -0.83 0.03 0.09 -0.04 1.87 1.11 3g45A1 LYS 606 HB3 -0.94 0.06 0.12 -0.04 1.79 0.99 3g45A1 LYS 606 HG2 -0.64 -0.06 0.12 -0.04 1.46 0.84 3g45A1 LYS 606 HG3 -1.06 0.03 -0.12 -0.04 1.46 0.27 3g45A1 LYS 606 HD2 -0.28 0.00 -0.00 -0.04 1.69 1.36 3g45A1 LYS 606 HD3 -0.25 0.04 0.03 -0.04 1.68 1.46 3g45A1 LYS 606 HE2 -0.43 -0.02 0.02 -0.04 2.99 2.51 3g45A1 LYS 606 HE3 -0.19 0.00 -0.01 -0.04 2.99 2.75 3g45A1 HIS 607 H -0.34 0.05 -0.19 -0.55 8.41 7.38 3g45A1 HIS 607 HA -0.11 0.20 0.64 -0.75 4.63 4.61 3g45A1 HIS 607 HB2 -0.06 -0.01 0.02 -0.04 3.26 3.17 3g45A1 HIS 607 HB3 -0.05 0.05 0.12 -0.04 3.20 3.28 3g45A1 HIS 607 HD2 -0.04 0.02 0.01 -0.04 6.97 6.91 3g45A1 HIS 607 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.64 3g45A1 THR 608 H -0.05 0.23 -0.44 -0.55 8.28 7.48 3g45A1 THR 608 HA 0.03 0.24 0.73 -0.75 4.39 4.64 3g45A1 THR 608 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 3g45A1 THR 608 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 3g45A1 ALA 609 H 0.01 0.21 0.01 -0.55 8.40 8.08 3g45A1 ALA 609 HA 0.10 0.01 0.57 -0.75 4.34 4.27 3g45A1 ALA 609 HB3 0.29 0.01 -0.00 -0.04 1.41 1.67 3g45A1 SER 610 H 0.07 0.17 0.07 -0.55 8.46 8.23 3g45A1 SER 610 HA 0.06 0.20 0.60 -0.75 4.49 4.59 3g45A1 SER 610 HB2 0.05 -0.17 0.15 -0.04 3.95 3.94 3g45A1 SER 610 HB3 0.04 0.14 0.15 -0.04 3.93 4.22 3g45A1 VAL 611 H 0.08 0.28 -0.01 -0.55 8.24 8.04 3g45A1 VAL 611 HA 0.02 0.07 0.20 -0.75 4.13 3.67 3g45A1 VAL 611 HB 0.10 0.04 0.10 -0.04 2.12 2.31 3g45A1 VAL 611 HG13 0.08 0.02 -0.12 -0.04 0.97 0.90 3g45A1 VAL 611 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 3g45A1 GLU 612 H 0.09 0.10 -0.12 -0.55 8.60 8.12 3g45A1 GLU 612 HA 0.27 0.09 0.39 -0.75 4.29 4.29 3g45A1 GLU 612 HB2 0.06 -0.09 0.07 -0.04 2.09 2.09 3g45A1 GLU 612 HB3 0.11 0.30 -0.08 -0.04 1.99 2.27 3g45A1 GLU 612 HG2 -0.03 0.28 -0.08 -0.04 2.34 2.47 3g45A1 GLU 612 HG3 0.17 -0.09 0.00 -0.04 2.34 2.38 3g45A1 LYS 613 H 0.06 0.09 -0.10 -0.55 8.42 7.91 3g45A1 LYS 613 HA 0.07 0.11 0.44 -0.75 4.32 4.19 3g45A1 LYS 613 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 3g45A1 LYS 613 HB3 0.06 -0.01 -0.00 -0.04 1.79 1.79 3g45A1 LYS 613 HG2 0.05 0.07 0.03 -0.04 1.46 1.56 3g45A1 LYS 613 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 3g45A1 LYS 613 HD2 0.04 -0.03 0.05 -0.04 1.69 1.71 3g45A1 LYS 613 HD3 0.04 -0.09 0.02 -0.04 1.68 1.61 3g45A1 LYS 613 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 3g45A1 LYS 613 HE3 0.02 0.11 0.02 -0.04 2.99 3.09 3g45A1 SER 614 H 0.04 0.50 -0.23 -0.55 8.46 8.23 3g45A1 SER 614 HA 0.06 0.00 0.38 -0.75 4.49 4.18 3g45A1 SER 614 HB2 -0.01 0.12 0.08 -0.04 3.95 4.09 3g45A1 SER 614 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.82 3g45A1 GLN 615 H -0.01 0.45 -0.20 -0.55 8.47 8.16 3g45A1 GLN 615 HA 0.12 0.02 0.48 -0.75 4.36 4.22 3g45A1 GLN 615 HB2 -0.34 0.14 0.21 -0.04 2.15 2.12 3g45A1 GLN 615 HB3 -0.31 -0.02 -0.00 -0.04 2.02 1.65 3g45A1 GLN 615 HG2 -0.28 0.13 0.07 -0.04 2.40 2.28 3g45A1 GLN 615 HG3 -0.93 -0.03 0.01 -0.04 2.39 1.39 3g45A1 GLN 615 HE21 -0.23 -0.00 -0.04 -0.04 6.97 6.66 3g45A1 GLN 615 HE22 -0.17 0.01 -0.05 -0.04 7.69 7.44 3g45A1 VAL 616 H 0.09 0.47 -0.14 -0.55 8.24 8.11 3g45A1 VAL 616 HA 0.12 0.02 0.42 -0.75 4.13 3.94 3g45A1 VAL 616 HB 0.11 0.14 0.16 -0.04 2.12 2.49 3g45A1 VAL 616 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.92 3g45A1 VAL 616 HG23 0.13 0.06 -0.02 -0.04 0.95 1.08 3g45A1 GLY 617 H 0.15 0.52 -0.16 -0.55 8.43 8.39 3g45A1 GLY 617 HA2 0.34 0.02 0.39 -0.51 4.01 4.26 3g45A1 GLY 617 HA3 0.20 0.05 0.27 -0.51 4.01 4.02 3g45A1 PHE 618 H 0.30 0.54 -0.20 -0.55 8.34 8.43 3g45A1 PHE 618 HA 0.09 0.01 0.39 -0.75 4.62 4.36 3g45A1 PHE 618 HB2 0.08 0.03 0.12 -0.04 3.15 3.34 3g45A1 PHE 618 HB3 0.06 0.16 0.24 -0.04 3.06 3.48 3g45A1 PHE 618 HD2 0.06 0.01 0.03 -0.04 7.28 7.33 3g45A1 PHE 618 HE2 0.07 0.00 -0.03 -0.04 7.38 7.38 3g45A1 PHE 618 HZ 0.11 0.04 -0.01 -0.04 7.32 7.41 3g45A1 ILE 619 H 0.11 0.60 -0.13 -0.55 8.25 8.28 3g45A1 ILE 619 HA -0.21 -0.07 0.60 -0.75 4.18 3.74 3g45A1 ILE 619 HB 0.04 0.12 0.20 -0.04 1.89 2.21 3g45A1 ILE 619 HG12 -0.11 -0.04 0.03 -0.04 1.49 1.32 3g45A1 ILE 619 HG13 0.03 0.07 0.06 -0.04 1.21 1.33 3g45A1 ILE 619 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 3g45A1 ILE 619 HD13 0.10 0.01 -0.02 -0.04 0.88 0.94 3g45A1 ASP 620 H 0.08 0.65 -0.00 -0.55 8.40 8.57 3g45A1 ASP 620 HA -0.05 -0.00 0.28 -0.75 4.63 4.10 3g45A1 ASP 620 HB2 0.07 0.04 0.17 -0.04 2.71 2.96 3g45A1 ASP 620 HB3 -0.35 -0.03 0.02 -0.04 2.70 2.29 3g45A1 TYR 621 H 0.21 0.48 -0.25 -0.55 8.29 8.17 3g45A1 TYR 621 HA 0.04 0.15 0.57 -0.75 4.56 4.57 3g45A1 TYR 621 HB2 0.06 0.13 0.04 -0.04 3.06 3.26 3g45A1 TYR 621 HB3 0.04 -0.05 0.03 -0.04 2.98 2.96 3g45A1 TYR 621 HD2 0.05 0.12 0.06 -0.04 7.15 7.34 3g45A1 TYR 621 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83 3g45A1 ILE 622 H -0.02 0.22 -0.11 -0.55 8.25 7.80 3g45A1 ILE 622 HA -0.03 0.17 1.00 -0.75 4.18 4.56 3g45A1 ILE 622 HB -0.28 0.09 0.17 -0.04 1.89 1.83 3g45A1 ILE 622 HG12 -0.54 -0.00 0.01 -0.04 1.49 0.91 3g45A1 ILE 622 HG13 -0.08 0.06 -0.63 -0.04 1.21 0.52 3g45A1 ILE 622 HG23 -0.83 -0.01 -0.10 -0.04 0.93 -0.05 3g45A1 ILE 622 HD13 -0.78 -0.02 -0.05 -0.04 0.88 -0.01 3g45A1 VAL 623 H -0.31 0.47 0.37 -0.55 8.24 8.23 3g45A1 VAL 623 HA -0.05 0.10 0.34 -0.75 4.13 3.78 3g45A1 VAL 623 HB -0.29 -0.06 0.16 -0.04 2.12 1.89 3g45A1 VAL 623 HG13 0.06 0.01 -0.03 -0.04 0.97 0.97 3g45A1 VAL 623 HG23 -0.98 0.02 -0.00 -0.04 0.95 -0.05 3g45A1 HIS 624 H 0.06 0.67 0.10 -0.55 8.41 8.71 3g45A1 HIS 624 HA 0.09 -0.01 0.29 -0.75 4.63 4.25 3g45A1 HIS 624 HB2 -0.02 -0.08 -0.02 -0.04 3.26 3.10 3g45A1 HIS 624 HB3 -0.03 0.22 0.05 -0.04 3.20 3.40 3g45A1 HIS 624 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.92 3g45A1 HIS 624 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.64 3g45A1 PRO 625 HA -0.12 0.02 0.45 -0.51 4.44 4.28 3g45A1 PRO 625 HB2 0.07 0.07 -0.04 -0.04 2.28 2.34 3g45A1 PRO 625 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 3g45A1 PRO 625 HG2 0.05 0.16 -0.22 -0.04 2.03 1.98 3g45A1 PRO 625 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 3g45A1 PRO 625 HD2 0.04 -0.07 -0.62 -0.04 3.68 2.99 3g45A1 PRO 625 HD3 0.09 0.28 -0.08 -0.04 3.65 3.90 3g45A1 LEU 626 H 0.06 0.47 -0.32 -0.55 8.37 8.04 3g45A1 LEU 626 HA -0.01 -0.02 0.31 -0.75 4.35 3.88 3g45A1 LEU 626 HB2 0.17 0.01 0.10 -0.04 1.64 1.87 3g45A1 LEU 626 HB3 -0.00 0.17 0.15 -0.04 1.64 1.92 3g45A1 LEU 626 HG -0.51 -0.04 -0.31 -0.04 1.64 0.74 3g45A1 LEU 626 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.80 3g45A1 LEU 626 HD23 -0.27 0.00 -0.09 -0.04 0.89 0.49 3g45A1 TRP 627 H 0.19 0.55 -0.15 -0.55 7.97 8.02 3g45A1 TRP 627 HA 0.07 0.03 0.47 -0.75 4.62 4.44 3g45A1 TRP 627 HB2 -0.02 0.14 0.12 -0.04 3.23 3.43 3g45A1 TRP 627 HB3 0.01 -0.08 -0.03 -0.04 3.23 3.08 3g45A1 TRP 627 HD1 -0.08 0.17 0.07 -0.04 7.22 7.33 3g45A1 TRP 627 HE1 -0.08 0.25 -0.11 -0.04 10.20 10.22 3g45A1 TRP 627 HE3 0.03 -0.05 0.02 -0.04 7.59 7.54 3g45A1 TRP 627 HZ2 0.03 0.15 -0.22 -0.04 7.44 7.36 3g45A1 TRP 627 HZ3 -0.31 -0.06 -0.04 -0.04 7.13 6.67 3g45A1 TRP 627 HH2 -0.29 -0.01 -0.10 -0.04 7.19 6.75 3g45A1 GLU 628 H -0.00 0.72 -0.07 -0.55 8.60 8.70 3g45A1 GLU 628 HA 0.04 -0.00 0.52 -0.75 4.29 4.09 3g45A1 GLU 628 HB2 -0.45 0.11 0.11 -0.04 2.09 1.82 3g45A1 GLU 628 HB3 -0.14 0.10 0.12 -0.04 1.99 2.02 3g45A1 GLU 628 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.11 3g45A1 GLU 628 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.25 3g45A1 THR 629 H 0.01 0.57 -0.14 -0.55 8.28 8.17 3g45A1 THR 629 HA -0.01 0.02 0.44 -0.75 4.39 4.09 3g45A1 THR 629 HB 0.02 0.14 0.02 -0.04 4.32 4.46 3g45A1 THR 629 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 3g45A1 TRP 630 H 0.16 0.33 -0.32 -0.55 7.97 7.59 3g45A1 TRP 630 HA -0.11 0.04 0.41 -0.75 4.62 4.20 3g45A1 TRP 630 HB2 -0.37 0.06 0.06 -0.04 3.23 2.94 3g45A1 TRP 630 HB3 -0.24 0.07 0.15 -0.04 3.23 3.17 3g45A1 TRP 630 HD1 0.14 0.01 -0.25 -0.04 7.22 7.08 3g45A1 TRP 630 HE1 0.03 -0.06 -0.10 -0.04 10.20 10.03 3g45A1 TRP 630 HE3 -0.18 0.02 -0.08 -0.04 7.59 7.30 3g45A1 TRP 630 HZ2 0.00 0.03 -0.04 -0.04 7.44 7.39 3g45A1 TRP 630 HZ3 -0.07 0.04 -0.08 -0.04 7.13 6.98 3g45A1 TRP 630 HH2 0.01 0.00 -0.09 -0.04 7.19 7.07 3g45A1 ALA 631 H 0.22 0.58 -0.17 -0.55 8.40 8.48 3g45A1 ALA 631 HA 0.03 0.00 0.26 -0.75 4.34 3.87 3g45A1 ALA 631 HB3 0.11 0.02 0.04 -0.04 1.41 1.54 3g45A1 ASP 632 H -0.03 0.35 -0.45 -0.55 8.40 7.72 3g45A1 ASP 632 HA -0.07 -0.01 0.41 -0.75 4.63 4.22 3g45A1 ASP 632 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 3g45A1 ASP 632 HB3 -0.06 0.11 0.17 -0.04 2.70 2.88 3g45A1 LEU 633 H -0.19 0.52 -0.05 -0.55 8.37 8.11 3g45A1 LEU 633 HA -0.19 0.01 0.41 -0.75 4.35 3.83 3g45A1 LEU 633 HB2 -0.24 0.01 0.13 -0.04 1.64 1.49 3g45A1 LEU 633 HB3 -0.61 0.11 0.13 -0.04 1.64 1.22 3g45A1 LEU 633 HG -0.39 -0.00 -0.23 -0.04 1.64 0.98 3g45A1 LEU 633 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.71 3g45A1 LEU 633 HD23 -0.44 -0.02 -0.05 -0.04 0.89 0.34 3g45A1 VAL 634 H -0.41 0.40 -0.43 -0.55 8.24 7.25 3g45A1 VAL 634 HA -0.27 0.17 0.65 -0.75 4.13 3.93 3g45A1 VAL 634 HB -0.24 -0.18 0.11 -0.04 2.12 1.77 3g45A1 VAL 634 HG13 -0.89 0.00 -0.14 -0.04 0.97 -0.10 3g45A1 VAL 634 HG23 -0.46 0.10 -0.15 -0.04 0.95 0.40 3g45A1 GLN 635 H -0.15 0.36 -0.25 -0.55 8.47 7.90 3g45A1 GLN 635 HA -0.06 -0.04 0.38 -0.75 4.36 3.89 3g45A1 GLN 635 HB2 -0.04 -0.13 0.10 -0.04 2.15 2.03 3g45A1 GLN 635 HB3 -0.06 0.18 0.16 -0.04 2.02 2.26 3g45A1 GLN 635 HG2 -0.08 0.14 0.06 -0.04 2.40 2.48 3g45A1 GLN 635 HG3 -0.06 -0.08 -0.13 -0.04 2.39 2.08 3g45A1 GLN 635 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.83 3g45A1 GLN 635 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 3g45A1 PRO 636 HA -0.03 0.08 0.35 -0.51 4.44 4.33 3g45A1 PRO 636 HB2 -0.02 -0.05 0.16 -0.04 2.28 2.33 3g45A1 PRO 636 HB3 -0.02 0.02 0.13 -0.04 2.02 2.10 3g45A1 PRO 636 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 3g45A1 PRO 636 HG3 -0.02 -0.00 0.09 -0.04 2.03 2.06 3g45A1 PRO 636 HD2 -0.04 0.11 0.26 -0.04 3.68 3.97 3g45A1 PRO 636 HD3 -0.04 0.09 0.28 -0.04 3.65 3.94 3g45A1 ASP 637 H -0.05 0.61 0.20 -0.55 8.40 8.61 3g45A1 ASP 637 HA -0.01 -0.01 0.56 -0.75 4.63 4.41 3g45A1 ASP 637 HB2 -0.02 0.06 0.18 -0.04 2.71 2.90 3g45A1 ASP 637 HB3 0.00 0.10 0.07 -0.04 2.70 2.84 3g45A1 ALA 638 H -0.02 0.11 0.18 -0.55 8.40 8.13 3g45A1 ALA 638 HA -0.06 -0.03 0.35 -0.75 4.34 3.84 3g45A1 ALA 638 HB3 0.32 0.11 -0.07 -0.04 1.41 1.73 3g45A1 GLN 639 H -0.02 0.19 -0.37 -0.55 8.47 7.73 3g45A1 GLN 639 HA 0.00 0.16 0.41 -0.75 4.36 4.17 3g45A1 GLN 639 HB2 -0.01 0.24 0.00 -0.04 2.15 2.34 3g45A1 GLN 639 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 3g45A1 GLN 639 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.40 3g45A1 GLN 639 HG3 -0.00 -0.07 -0.10 -0.04 2.39 2.18 3g45A1 GLN 639 HE21 0.03 0.04 -0.02 -0.04 6.97 6.98 3g45A1 GLN 639 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 3g45A1 ASP 640 H -0.06 0.12 0.01 -0.55 8.40 7.92 3g45A1 ASP 640 HA -0.04 0.11 0.58 -0.75 4.63 4.53 3g45A1 ASP 640 HB2 -0.03 0.05 0.10 -0.04 2.71 2.79 3g45A1 ASP 640 HB3 -0.08 -0.01 0.05 -0.04 2.70 2.62 3g45A1 ILE 641 H -0.20 0.01 -0.33 -0.55 8.25 7.18 3g45A1 ILE 641 HA -0.30 0.14 0.46 -0.75 4.18 3.73 3g45A1 ILE 641 HB -0.35 0.13 0.12 -0.04 1.89 1.75 3g45A1 ILE 641 HG12 -1.42 0.09 0.03 -0.04 1.49 0.15 3g45A1 ILE 641 HG13 -0.61 -0.16 0.02 -0.04 1.21 0.42 3g45A1 ILE 641 HG23 -1.07 0.03 -0.07 -0.04 0.93 -0.23 3g45A1 ILE 641 HD13 -1.09 0.00 0.03 -0.04 0.88 -0.22 3g45A1 LEU 642 H -0.09 0.36 -0.24 -0.55 8.37 7.85 3g45A1 LEU 642 HA -0.05 0.04 0.30 -0.75 4.35 3.88 3g45A1 LEU 642 HB2 0.03 0.20 0.18 -0.04 1.64 2.01 3g45A1 LEU 642 HB3 0.03 0.04 0.01 -0.04 1.64 1.69 3g45A1 LEU 642 HG 0.16 -0.04 -0.03 -0.04 1.64 1.68 3g45A1 LEU 642 HD13 0.18 -0.00 -0.09 -0.04 0.93 0.97 3g45A1 LEU 642 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 3g45A1 ASP 643 H -0.04 0.33 -0.23 -0.55 8.40 7.91 3g45A1 ASP 643 HA -0.01 0.04 0.57 -0.75 4.63 4.48 3g45A1 ASP 643 HB2 -0.02 0.02 0.20 -0.04 2.71 2.88 3g45A1 ASP 643 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.66 3g45A1 THR 644 H -0.05 0.67 -0.08 -0.55 8.28 8.26 3g45A1 THR 644 HA 0.00 -0.06 0.49 -0.75 4.39 4.07 3g45A1 THR 644 HB -0.05 0.25 0.13 -0.04 4.32 4.61 3g45A1 THR 644 HG23 0.03 -0.03 -0.26 -0.04 1.22 0.92 3g45A1 LEU 645 H -0.09 0.49 -0.16 -0.55 8.37 8.07 3g45A1 LEU 645 HA -0.09 0.24 0.54 -0.75 4.35 4.28 3g45A1 LEU 645 HB2 -0.20 0.10 0.09 -0.04 1.64 1.59 3g45A1 LEU 645 HB3 -0.05 0.18 0.11 -0.04 1.64 1.84 3g45A1 LEU 645 HG -0.03 -0.05 -0.20 -0.04 1.64 1.31 3g45A1 LEU 645 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.58 3g45A1 LEU 645 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 3g45A1 GLU 646 H -0.02 0.40 -0.23 -0.55 8.60 8.20 3g45A1 GLU 646 HA -0.03 0.02 0.54 -0.75 4.29 4.06 3g45A1 GLU 646 HB2 -0.01 0.12 0.17 -0.04 2.09 2.33 3g45A1 GLU 646 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.87 3g45A1 GLU 646 HG2 -0.11 -0.05 0.02 -0.04 2.34 2.16 3g45A1 GLU 646 HG3 -0.08 0.04 0.05 -0.04 2.34 2.31 3g45A1 ASP 647 H 0.03 0.57 -0.02 -0.55 8.40 8.43 3g45A1 ASP 647 HA 0.08 0.00 0.49 -0.75 4.63 4.45 3g45A1 ASP 647 HB2 0.05 0.16 0.19 -0.04 2.71 3.06 3g45A1 ASP 647 HB3 0.07 -0.09 0.01 -0.04 2.70 2.66 3g45A1 ASN 648 H 0.09 0.73 -0.15 -0.55 8.53 8.66 3g45A1 ASN 648 HA 0.29 -0.07 0.40 -0.75 4.76 4.62 3g45A1 ASN 648 HB2 0.10 0.22 0.24 -0.04 2.88 3.40 3g45A1 ASN 648 HB3 0.49 -0.11 0.03 -0.04 2.79 3.17 3g45A1 ASN 648 HD21 0.08 0.43 -0.10 -0.04 7.03 7.40 3g45A1 ASN 648 HD22 -0.12 0.28 -0.04 -0.04 7.74 7.82 3g45A1 ARG 649 H 0.14 0.67 -0.02 -0.55 8.46 8.71 3g45A1 ARG 649 HA 0.26 -0.04 0.43 -0.75 4.34 4.23 3g45A1 ARG 649 HB2 0.05 0.09 0.16 -0.04 1.90 2.16 3g45A1 ARG 649 HB3 0.05 0.11 0.18 -0.04 1.80 2.09 3g45A1 ARG 649 HG2 0.09 -0.09 -0.00 -0.04 1.67 1.63 3g45A1 ARG 649 HG3 0.04 -0.03 0.06 -0.04 1.67 1.70 3g45A1 ARG 649 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.11 3g45A1 ARG 649 HD3 0.01 0.04 -0.11 -0.04 3.22 3.12 3g45A1 ASN 650 H 0.14 0.63 -0.28 -0.55 8.53 8.48 3g45A1 ASN 650 HA 0.08 -0.01 0.48 -0.75 4.76 4.56 3g45A1 ASN 650 HB2 0.10 0.09 0.18 -0.04 2.88 3.21 3g45A1 ASN 650 HB3 0.07 -0.07 0.06 -0.04 2.79 2.81 3g45A1 ASN 650 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 3g45A1 ASN 650 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.64 3g45A1 TRP 651 H 0.34 0.69 -0.02 -0.55 7.97 8.44 3g45A1 TRP 651 HA 0.00 0.01 0.56 -0.75 4.62 4.43 3g45A1 TRP 651 HB2 0.02 0.02 0.13 -0.04 3.23 3.36 3g45A1 TRP 651 HB3 0.03 0.12 0.17 -0.04 3.23 3.50 3g45A1 TRP 651 HD1 -0.03 -0.00 0.01 -0.04 7.22 7.16 3g45A1 TRP 651 HE1 -0.07 -0.02 -0.03 -0.04 10.20 10.05 3g45A1 TRP 651 HE3 -0.76 0.08 -0.21 -0.04 7.59 6.66 3g45A1 TRP 651 HZ2 -0.13 -0.01 -0.04 -0.04 7.44 7.22 3g45A1 TRP 651 HZ3 -1.20 -0.02 -0.07 -0.04 7.13 5.80 3g45A1 TRP 651 HH2 -0.25 -0.01 -0.04 -0.04 7.19 6.84 3g45A1 TYR 652 H 0.50 0.59 -0.08 -0.55 8.29 8.75 3g45A1 TYR 652 HA -0.13 0.01 0.44 -0.75 4.56 4.12 3g45A1 TYR 652 HB2 0.23 0.12 0.11 -0.04 3.06 3.48 3g45A1 TYR 652 HB3 0.11 -0.00 0.01 -0.04 2.98 3.06 3g45A1 TYR 652 HD2 0.26 0.05 -0.02 -0.04 7.15 7.40 3g45A1 TYR 652 HE2 -0.29 -0.03 -0.09 -0.04 6.85 6.40 3g45A1 GLN 653 H 0.14 0.51 -0.16 -0.55 8.47 8.42 3g45A1 GLN 653 HA 0.04 -0.00 0.56 -0.75 4.36 4.20 3g45A1 GLN 653 HB2 0.07 0.01 0.12 -0.04 2.15 2.30 3g45A1 GLN 653 HB3 0.04 0.09 0.19 -0.04 2.02 2.30 3g45A1 GLN 653 HG2 0.00 0.03 -0.19 -0.04 2.40 2.20 3g45A1 GLN 653 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 3g45A1 GLN 653 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 3g45A1 GLN 653 HE22 0.02 0.05 0.00 -0.04 7.69 7.72 3g45A1 SER 654 H -0.09 0.69 -0.06 -0.55 8.46 8.46 3g45A1 SER 654 HA -0.10 -0.00 0.37 -0.75 4.49 4.01 3g45A1 SER 654 HB2 -0.14 -0.10 0.12 -0.04 3.95 3.79 3g45A1 SER 654 HB3 -0.11 0.10 0.19 -0.04 3.93 4.08 3g45A1 MET 655 H -0.34 0.21 -0.75 -0.55 8.47 7.04 3g45A1 MET 655 HA -0.29 0.10 0.66 -0.75 4.52 4.24 3g45A1 MET 655 HB2 -0.54 0.04 0.08 -0.04 2.15 1.68 3g45A1 MET 655 HB3 -0.42 -0.11 0.16 -0.04 2.03 1.62 3g45A1 MET 655 HG2 -1.29 0.19 -0.05 -0.04 2.63 1.44 3g45A1 MET 655 HG3 -2.30 -0.10 -0.04 -0.04 2.56 0.07 3g45A1 MET 655 HE3 -0.24 -0.02 0.00 -0.04 2.10 1.80 3g45A1 ILE 656 H -0.09 0.57 -0.37 -0.55 8.25 7.81 3g45A1 ILE 656 HA -0.02 -0.03 0.67 -0.75 4.18 4.04 3g45A1 ILE 656 HB -0.01 0.19 0.16 -0.04 1.89 2.19 3g45A1 ILE 656 HG12 0.04 -0.25 -0.09 -0.04 1.49 1.15 3g45A1 ILE 656 HG13 0.02 0.28 -0.04 -0.04 1.21 1.43 3g45A1 ILE 656 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.66 3g45A1 ILE 656 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.81 3g45A1 PRO 657 HA -0.03 0.05 0.52 -0.51 4.44 4.47 3g45A1 PRO 657 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 3g45A1 PRO 657 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 3g45A1 PRO 657 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.07 3g45A1 PRO 657 HG3 -0.03 0.09 0.08 -0.04 2.03 2.12 3g45A1 PRO 657 HD2 -0.00 -0.04 0.25 -0.04 3.68 3.84 3g45A1 PRO 657 HD3 -0.03 0.35 0.40 -0.04 3.65 4.33 3g45A1 GLN 658 H -0.02 0.09 0.10 -0.55 8.47 8.10 3g45A1 GLN 658 HA -0.01 0.04 0.20 -0.75 4.36 3.83 3g45A1 GLN 658 HB2 0.00 0.12 -0.09 -0.04 2.15 2.14 3g45A1 GLN 658 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 3g45A1 GLN 658 HG2 -0.00 0.01 0.05 -0.04 2.40 2.41 3g45A1 GLN 658 HG3 -0.00 -0.02 -0.04 -0.04 2.39 2.28 3g45A1 GLN 658 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 3g45A1 GLN 658 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66