============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 4 1.000 61.629 53.565 33.935 -99.200 -91.000 PHE 6 1.000 60.368 47.486 36.036 -99.200 -91.000 PHE 38 1.000 51.038 54.376 40.391 -99.200 -91.000 TRP 40 1.040 47.208 49.328 37.869 -99.200 -91.000 TRP6 40 1.020 49.136 48.272 36.984 -99.200 -91.000 PHE 41 1.000 42.913 51.982 32.197 -99.200 -91.000 HIS 48 0.900 37.789 49.817 39.075 -99.200 -91.000 PHE 59 1.000 69.866 52.342 47.219 -99.200 -91.000 PHE 63 1.000 61.174 60.794 48.789 -99.200 -91.000 HIS 73 0.900 48.576 32.138 38.704 -99.200 -91.000 TRP 76 1.040 52.858 37.151 31.362 -99.200 -91.000 TRP6 76 1.020 53.214 39.486 31.193 -99.200 -91.000 PHE 82 1.000 47.834 42.040 32.372 -99.200 -91.000 PHE 91 1.000 54.235 63.044 35.752 -99.200 -91.000 TYR 112 0.840 72.975 22.348 26.457 -99.200 -91.000 PHE 135 1.000 65.529 31.659 27.440 -99.200 -91.000 PHE 136 1.000 59.512 33.944 21.185 -99.200 -91.000 TRP 144 1.040 73.001 28.335 39.804 -99.200 -91.000 TRP6 144 1.020 74.197 26.493 38.966 -99.200 -91.000 TRP 146 1.040 75.795 23.610 49.187 -99.200 -91.000 TRP6 146 1.020 75.439 23.142 51.486 -99.200 -91.000 TYR 154 0.840 70.778 32.676 41.762 -99.200 -91.000 TYR 167 0.840 64.547 36.644 23.639 -99.200 -91.000 PHE 168 1.000 73.066 34.433 24.685 -99.200 -91.000 TYR 170 0.840 76.212 31.749 28.596 -99.200 -91.000 TRP 180 1.040 84.177 21.347 40.845 -99.200 -91.000 TRP6 180 1.020 82.077 20.763 39.927 -99.200 -91.000 PHE 186 1.000 77.684 23.177 44.515 -99.200 -91.000 HIS 192 0.900 60.636 29.376 28.496 -99.200 -91.000 HIS 196 0.900 56.750 16.521 30.099 -99.200 -91.000 HIS 198 0.900 54.087 25.118 32.379 -99.200 -91.000 HIS 199 0.900 61.707 22.595 38.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hkfA1 SER 241 HA 0.15 -0.05 0.27 -0.75 4.49 4.11 3hkfA1 SER 241 HB2 0.22 0.07 -0.27 -0.04 3.95 3.92 3hkfA1 SER 241 HB3 0.13 0.03 -0.24 -0.04 3.93 3.81 3hkfA1 SER 242 H 0.20 0.11 0.11 -0.55 8.46 8.33 3hkfA1 SER 242 HA 0.06 0.15 0.87 -0.75 4.49 4.81 3hkfA1 SER 242 HB2 0.12 -0.06 0.09 -0.04 3.95 4.06 3hkfA1 SER 242 HB3 -0.22 0.05 0.00 -0.04 3.93 3.73 3hkfA1 VAL 243 H -0.12 0.13 0.17 -0.55 8.24 7.87 3hkfA1 VAL 243 HA 0.15 0.28 1.00 -0.75 4.13 4.80 3hkfA1 VAL 243 HB -0.14 -0.04 0.03 -0.04 2.12 1.93 3hkfA1 VAL 243 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 3hkfA1 VAL 243 HG23 -0.16 0.01 -0.10 -0.04 0.95 0.66 3hkfA1 PHE 244 H 0.30 0.57 0.43 -0.55 8.34 9.09 3hkfA1 PHE 244 HA -0.12 0.18 0.89 -0.75 4.62 4.81 3hkfA1 PHE 244 HB2 0.03 -0.05 0.06 -0.04 3.15 3.15 3hkfA1 PHE 244 HB3 -0.46 0.04 0.06 -0.04 3.06 2.66 3hkfA1 PHE 244 HD2 -0.02 0.05 -0.04 -0.04 7.28 7.23 3hkfA1 PHE 244 HE2 0.05 0.01 -0.06 -0.04 7.38 7.34 3hkfA1 PHE 244 HZ 0.05 -0.03 -0.05 -0.04 7.32 7.25 3hkfA1 ILE 245 H -0.20 0.30 0.22 -0.55 8.25 8.02 3hkfA1 ILE 245 HA 0.04 0.33 1.00 -0.75 4.18 4.80 3hkfA1 ILE 245 HB -0.02 -0.05 -0.19 -0.04 1.89 1.58 3hkfA1 ILE 245 HG12 0.16 0.01 -0.24 -0.04 1.49 1.38 3hkfA1 ILE 245 HG13 0.17 0.05 -0.13 -0.04 1.21 1.26 3hkfA1 ILE 245 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3hkfA1 ILE 245 HD13 0.15 -0.04 -0.28 -0.04 0.88 0.68 3hkfA1 PHE 246 H 0.20 0.65 0.35 -0.55 8.34 8.99 3hkfA1 PHE 246 HA 0.07 0.21 1.06 -0.75 4.62 5.21 3hkfA1 PHE 246 HB2 0.02 -0.07 0.09 -0.04 3.15 3.15 3hkfA1 PHE 246 HB3 -0.02 0.11 0.02 -0.04 3.06 3.13 3hkfA1 PHE 246 HD2 0.04 0.03 -0.10 -0.04 7.28 7.21 3hkfA1 PHE 246 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 3hkfA1 PHE 246 HZ -0.16 -0.02 -0.06 -0.04 7.32 7.04 3hkfA1 PRO 247 HA -0.24 0.05 0.35 -0.51 4.44 4.10 3hkfA1 PRO 247 HB2 -0.28 0.12 0.05 -0.04 2.28 2.13 3hkfA1 PRO 247 HB3 0.19 -0.03 0.06 -0.04 2.02 2.20 3hkfA1 PRO 247 HG2 -0.01 0.05 -0.04 -0.04 2.03 1.99 3hkfA1 PRO 247 HG3 0.09 0.02 0.05 -0.04 2.03 2.15 3hkfA1 PRO 247 HD2 0.29 0.06 0.19 -0.04 3.68 4.18 3hkfA1 PRO 247 HD3 0.15 0.16 0.23 -0.04 3.65 4.14 3hkfA1 PRO 248 HA -0.33 0.27 0.65 -0.51 4.44 4.52 3hkfA1 PRO 248 HB2 -0.51 -0.02 -0.09 -0.04 2.28 1.62 3hkfA1 PRO 248 HB3 -0.53 0.02 -0.16 -0.04 2.02 1.31 3hkfA1 PRO 248 HG2 -1.48 0.01 -0.09 -0.04 2.03 0.43 3hkfA1 PRO 248 HG3 -1.40 0.03 -0.09 -0.04 2.03 0.54 3hkfA1 PRO 248 HD2 -2.69 0.05 0.13 -0.04 3.68 1.13 3hkfA1 PRO 248 HD3 -1.09 0.14 -0.02 -0.04 3.65 2.63 3hkfA1 LYS 249 H -0.23 0.10 0.13 -0.55 8.42 7.87 3hkfA1 LYS 249 HA -0.15 0.19 0.42 -0.75 4.32 4.03 3hkfA1 LYS 249 HB2 -0.15 -0.06 0.16 -0.04 1.87 1.78 3hkfA1 LYS 249 HB3 -0.11 -0.08 0.04 -0.04 1.79 1.60 3hkfA1 LYS 249 HG2 -0.10 0.06 0.05 -0.04 1.46 1.44 3hkfA1 LYS 249 HG3 -0.13 0.06 0.08 -0.04 1.46 1.43 3hkfA1 LYS 249 HD2 -0.08 0.05 0.01 -0.04 1.69 1.63 3hkfA1 LYS 249 HD3 -0.10 0.00 0.02 -0.04 1.68 1.57 3hkfA1 LYS 249 HE2 -0.07 -0.11 -0.00 -0.04 2.99 2.78 3hkfA1 LYS 249 HE3 -0.05 0.05 0.00 -0.04 2.99 2.95 3hkfA1 PRO 250 HA -0.18 0.08 0.28 -0.51 4.44 4.11 3hkfA1 PRO 250 HB2 -0.08 -0.00 -0.25 -0.04 2.28 1.91 3hkfA1 PRO 250 HB3 -0.09 0.08 -0.24 -0.04 2.02 1.72 3hkfA1 PRO 250 HG2 -0.06 0.09 0.11 -0.04 2.03 2.14 3hkfA1 PRO 250 HG3 -0.09 0.05 0.06 -0.04 2.03 2.00 3hkfA1 PRO 250 HD2 -0.09 0.07 0.19 -0.04 3.68 3.81 3hkfA1 PRO 250 HD3 -0.14 0.30 0.23 -0.04 3.65 4.01 3hkfA1 LYS 251 H -0.08 0.10 -0.35 -0.55 8.42 7.53 3hkfA1 LYS 251 HA -0.05 0.11 0.29 -0.75 4.32 3.92 3hkfA1 LYS 251 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 3hkfA1 LYS 251 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.62 3hkfA1 LYS 251 HG2 -0.03 0.01 -0.23 -0.04 1.46 1.16 3hkfA1 LYS 251 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.37 3hkfA1 LYS 251 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 3hkfA1 LYS 251 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 3hkfA1 LYS 251 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.83 3hkfA1 LYS 251 HE3 -0.01 0.02 -0.10 -0.04 2.99 2.86 3hkfA1 ASP 252 H -0.12 0.08 -0.28 -0.55 8.40 7.53 3hkfA1 ASP 252 HA -0.07 0.02 0.27 -0.75 4.63 4.10 3hkfA1 ASP 252 HB2 -0.20 0.08 0.04 -0.04 2.71 2.59 3hkfA1 ASP 252 HB3 -0.19 0.00 -0.32 -0.04 2.70 2.15 3hkfA1 VAL 253 H -0.20 0.44 -0.30 -0.55 8.24 7.63 3hkfA1 VAL 253 HA -0.23 -0.00 0.33 -0.75 4.13 3.47 3hkfA1 VAL 253 HB -0.17 0.14 -0.00 -0.04 2.12 2.04 3hkfA1 VAL 253 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 3hkfA1 VAL 253 HG23 -0.53 -0.02 -0.14 -0.04 0.95 0.22 3hkfA1 LEU 254 H -0.06 0.34 -0.44 -0.55 8.37 7.67 3hkfA1 LEU 254 HA 0.02 0.16 0.76 -0.75 4.35 4.54 3hkfA1 LEU 254 HB2 -0.05 0.06 0.01 -0.04 1.64 1.62 3hkfA1 LEU 254 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 3hkfA1 LEU 254 HG -0.13 0.02 -0.15 -0.04 1.64 1.34 3hkfA1 LEU 254 HD13 -0.18 -0.02 -0.25 -0.04 0.93 0.44 3hkfA1 LEU 254 HD23 -0.37 0.01 -0.10 -0.04 0.89 0.38 3hkfA1 THR 255 H 0.05 0.40 -0.26 -0.55 8.28 7.92 3hkfA1 THR 255 HA 0.02 0.14 0.96 -0.75 4.39 4.76 3hkfA1 THR 255 HB 0.02 -0.10 0.10 -0.04 4.32 4.30 3hkfA1 THR 255 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.08 3hkfA1 ILE 256 H -0.02 0.20 0.11 -0.55 8.25 8.00 3hkfA1 ILE 256 HA -0.37 0.09 0.30 -0.75 4.18 3.45 3hkfA1 ILE 256 HB -0.08 0.03 0.15 -0.04 1.89 1.96 3hkfA1 ILE 256 HG12 -0.11 -0.02 0.04 -0.04 1.49 1.36 3hkfA1 ILE 256 HG13 -0.16 0.01 0.03 -0.04 1.21 1.06 3hkfA1 ILE 256 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 3hkfA1 ILE 256 HD13 -0.37 0.01 0.06 -0.04 0.88 0.54 3hkfA1 THR 257 H -0.01 -0.02 -0.32 -0.55 8.28 7.39 3hkfA1 THR 257 HA -0.00 0.13 0.56 -0.75 4.39 4.32 3hkfA1 THR 257 HB -0.01 -0.00 0.07 -0.04 4.32 4.34 3hkfA1 THR 257 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 3hkfA1 LEU 258 H 0.08 0.59 -0.14 -0.55 8.37 8.36 3hkfA1 LEU 258 HA 0.00 0.06 0.70 -0.75 4.35 4.35 3hkfA1 LEU 258 HB2 0.01 0.27 0.11 -0.04 1.64 2.00 3hkfA1 LEU 258 HB3 -0.04 -0.14 0.04 -0.04 1.64 1.46 3hkfA1 LEU 258 HG -0.00 -0.05 -0.06 -0.04 1.64 1.49 3hkfA1 LEU 258 HD13 -0.03 -0.00 -0.19 -0.04 0.93 0.66 3hkfA1 LEU 258 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 3hkfA1 THR 259 H -0.05 0.06 0.05 -0.55 8.28 7.79 3hkfA1 THR 259 HA -0.07 0.34 1.04 -0.75 4.39 4.94 3hkfA1 THR 259 HB -0.08 -0.08 0.17 -0.04 4.32 4.29 3hkfA1 THR 259 HG23 -0.08 0.03 -0.09 -0.04 1.22 1.03 3hkfA1 PRO 260 HA -0.25 -0.08 0.38 -0.51 4.44 3.98 3hkfA1 PRO 260 HB2 -0.36 -0.00 -0.18 -0.04 2.28 1.69 3hkfA1 PRO 260 HB3 -0.36 -0.03 -0.32 -0.04 2.02 1.28 3hkfA1 PRO 260 HG2 -0.36 0.15 -0.11 -0.04 2.03 1.67 3hkfA1 PRO 260 HG3 -0.68 -0.02 -0.15 -0.04 2.03 1.14 3hkfA1 PRO 260 HD2 -0.55 0.17 0.21 -0.04 3.68 3.46 3hkfA1 PRO 260 HD3 -0.62 0.38 -0.18 -0.04 3.65 3.19 3hkfA1 LYS 261 H -0.26 0.09 0.20 -0.55 8.42 7.90 3hkfA1 LYS 261 HA -0.28 0.22 0.80 -0.75 4.32 4.30 3hkfA1 LYS 261 HB2 -0.21 0.00 -0.26 -0.04 1.87 1.36 3hkfA1 LYS 261 HB3 -0.20 0.03 -0.23 -0.04 1.79 1.34 3hkfA1 LYS 261 HG2 -0.16 0.17 -0.09 -0.04 1.46 1.34 3hkfA1 LYS 261 HG3 -0.15 -0.07 -0.01 -0.04 1.46 1.18 3hkfA1 LYS 261 HD2 -0.10 -0.04 -0.07 -0.04 1.69 1.44 3hkfA1 LYS 261 HD3 -0.12 -0.03 -0.14 -0.04 1.68 1.35 3hkfA1 LYS 261 HE2 -0.14 0.02 -0.17 -0.04 2.99 2.66 3hkfA1 LYS 261 HE3 -0.11 0.05 -0.07 -0.04 2.99 2.82 3hkfA1 VAL 262 H -0.37 0.61 0.21 -0.55 8.24 8.14 3hkfA1 VAL 262 HA -0.15 0.24 0.63 -0.75 4.13 4.10 3hkfA1 VAL 262 HB -0.29 -0.07 0.05 -0.04 2.12 1.78 3hkfA1 VAL 262 HG13 0.35 0.02 -0.14 -0.04 0.97 1.16 3hkfA1 VAL 262 HG23 -0.60 0.00 -0.09 -0.04 0.95 0.22 3hkfA1 THR 263 H 0.15 0.51 0.24 -0.55 8.28 8.63 3hkfA1 THR 263 HA 0.22 0.36 1.26 -0.75 4.39 5.47 3hkfA1 THR 263 HB 0.23 -0.02 0.08 -0.04 4.32 4.57 3hkfA1 THR 263 HG23 0.16 -0.02 -0.29 -0.04 1.22 1.03 3hkfA1 CYS 264 H 0.29 0.68 0.37 -0.55 8.50 9.29 3hkfA1 CYS 264 HA 0.14 0.29 1.06 -0.75 4.58 5.32 3hkfA1 CYS 264 HB2 -0.28 -0.04 -0.04 -0.04 2.97 2.57 3hkfA1 CYS 264 HB3 -0.11 -0.07 0.07 -0.04 2.97 2.82 3hkfA1 VAL 265 H 0.24 0.69 0.33 -0.55 8.24 8.94 3hkfA1 VAL 265 HA 0.23 0.44 1.15 -0.75 4.13 5.21 3hkfA1 VAL 265 HB 0.31 -0.05 0.01 -0.04 2.12 2.35 3hkfA1 VAL 265 HG13 0.16 -0.02 -0.24 -0.04 0.97 0.83 3hkfA1 VAL 265 HG23 0.26 0.01 -0.34 -0.04 0.95 0.84 3hkfA1 VAL 266 H 0.29 0.55 0.23 -0.55 8.24 8.76 3hkfA1 VAL 266 HA 0.21 0.25 0.90 -0.75 4.13 4.74 3hkfA1 VAL 266 HB 0.17 -0.09 0.14 -0.04 2.12 2.31 3hkfA1 VAL 266 HG13 0.15 0.03 -0.24 -0.04 0.97 0.87 3hkfA1 VAL 266 HG23 0.05 0.01 -0.20 -0.04 0.95 0.77 3hkfA1 VAL 267 H 0.27 0.37 0.05 -0.55 8.24 8.38 3hkfA1 VAL 267 HA 0.16 0.10 0.88 -0.75 4.13 4.51 3hkfA1 VAL 267 HB 0.09 -0.06 0.08 -0.04 2.12 2.19 3hkfA1 VAL 267 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 3hkfA1 VAL 267 HG23 0.19 0.03 0.00 -0.04 0.95 1.13 3hkfA1 ASP 268 H 0.12 0.11 0.19 -0.55 8.40 8.27 3hkfA1 ASP 268 HA 0.10 -0.08 0.37 -0.75 4.63 4.27 3hkfA1 ASP 268 HB2 0.14 0.17 -0.01 -0.04 2.71 2.96 3hkfA1 ASP 268 HB3 0.09 0.02 0.24 -0.04 2.70 3.02 3hkfA1 ILE 269 H 0.17 0.37 0.03 -0.55 8.25 8.27 3hkfA1 ILE 269 HA 0.09 0.24 0.64 -0.75 4.18 4.40 3hkfA1 ILE 269 HB 0.14 0.10 -0.19 -0.04 1.89 1.89 3hkfA1 ILE 269 HG12 0.02 0.08 -0.09 -0.04 1.49 1.47 3hkfA1 ILE 269 HG13 0.06 0.03 -0.02 -0.04 1.21 1.23 3hkfA1 ILE 269 HG23 0.16 -0.04 -0.33 -0.04 0.93 0.68 3hkfA1 ILE 269 HD13 0.02 0.00 -0.24 -0.04 0.88 0.63 3hkfA1 SER 270 H 0.03 0.19 0.15 -0.55 8.46 8.29 3hkfA1 SER 270 HA 0.10 0.13 0.67 -0.75 4.49 4.63 3hkfA1 SER 270 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.02 3hkfA1 SER 270 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 3hkfA1 LYS 271 H 0.13 0.20 0.16 -0.55 8.42 8.36 3hkfA1 LYS 271 HA -0.23 0.09 0.27 -0.75 4.32 3.69 3hkfA1 LYS 271 HB2 0.04 -0.01 -0.01 -0.04 1.87 1.86 3hkfA1 LYS 271 HB3 0.03 0.03 0.09 -0.04 1.79 1.91 3hkfA1 LYS 271 HG2 0.61 0.10 0.10 -0.04 1.46 2.23 3hkfA1 LYS 271 HG3 0.20 -0.09 0.17 -0.04 1.46 1.70 3hkfA1 LYS 271 HD2 0.13 0.04 0.04 -0.04 1.69 1.86 3hkfA1 LYS 271 HD3 0.09 -0.04 0.02 -0.04 1.68 1.71 3hkfA1 LYS 271 HE2 0.10 -0.03 0.02 -0.04 2.99 3.04 3hkfA1 LYS 271 HE3 0.13 -0.01 0.02 -0.04 2.99 3.09 3hkfA1 ASP 272 H -0.00 -0.14 -0.77 -0.55 8.40 6.94 3hkfA1 ASP 272 HA -0.03 0.14 0.54 -0.75 4.63 4.52 3hkfA1 ASP 272 HB2 -0.01 -0.06 -0.02 -0.04 2.71 2.57 3hkfA1 ASP 272 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.63 3hkfA1 ASP 273 H -0.04 0.58 -0.07 -0.55 8.40 8.33 3hkfA1 ASP 273 HA -0.05 0.04 0.48 -0.75 4.63 4.35 3hkfA1 ASP 273 HB2 -0.02 0.04 0.07 -0.04 2.71 2.76 3hkfA1 ASP 273 HB3 -0.03 0.09 -0.03 -0.04 2.70 2.70 3hkfA1 PRO 274 HA -0.02 0.09 0.56 -0.51 4.44 4.56 3hkfA1 PRO 274 HB2 -0.00 0.07 0.05 -0.04 2.28 2.36 3hkfA1 PRO 274 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 3hkfA1 PRO 274 HG2 0.00 -0.10 0.16 -0.04 2.03 2.04 3hkfA1 PRO 274 HG3 -0.01 0.00 0.15 -0.04 2.03 2.13 3hkfA1 PRO 274 HD2 -0.05 0.01 0.25 -0.04 3.68 3.85 3hkfA1 PRO 274 HD3 -0.03 0.23 0.20 -0.04 3.65 4.01 3hkfA1 GLU 275 H -0.01 0.08 0.13 -0.55 8.60 8.26 3hkfA1 GLU 275 HA 0.01 0.00 0.34 -0.75 4.29 3.88 3hkfA1 GLU 275 HB2 0.01 -0.09 0.14 -0.04 2.09 2.11 3hkfA1 GLU 275 HB3 0.03 0.13 -0.03 -0.04 1.99 2.07 3hkfA1 GLU 275 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.35 3hkfA1 GLU 275 HG3 0.01 -0.03 0.06 -0.04 2.34 2.35 3hkfA1 VAL 276 H 0.01 0.05 0.15 -0.55 8.24 7.90 3hkfA1 VAL 276 HA -0.04 0.14 0.63 -0.75 4.13 4.10 3hkfA1 VAL 276 HB -0.26 0.06 -0.00 -0.04 2.12 1.87 3hkfA1 VAL 276 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.96 3hkfA1 VAL 276 HG23 -0.37 -0.03 -0.22 -0.04 0.95 0.29 3hkfA1 GLN 277 H -0.16 0.62 0.34 -0.55 8.47 8.72 3hkfA1 GLN 277 HA -0.02 0.13 0.89 -0.75 4.36 4.61 3hkfA1 GLN 277 HB2 0.00 0.01 0.03 -0.04 2.15 2.16 3hkfA1 GLN 277 HB3 -0.04 -0.00 0.06 -0.04 2.02 2.00 3hkfA1 GLN 277 HG2 0.01 0.17 -0.22 -0.04 2.40 2.32 3hkfA1 GLN 277 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.25 3hkfA1 GLN 277 HE21 -0.06 -0.00 -0.16 -0.04 6.97 6.70 3hkfA1 GLN 277 HE22 -0.02 0.11 -0.60 -0.04 7.69 7.14 3hkfA1 PHE 278 H 0.21 0.14 0.12 -0.55 8.34 8.26 3hkfA1 PHE 278 HA -0.11 0.22 0.88 -0.75 4.62 4.86 3hkfA1 PHE 278 HB2 0.10 -0.01 -0.04 -0.04 3.15 3.16 3hkfA1 PHE 278 HB3 -0.12 -0.04 -0.10 -0.04 3.06 2.75 3hkfA1 PHE 278 HD2 -0.10 0.01 -0.14 -0.04 7.28 7.01 3hkfA1 PHE 278 HE2 0.01 0.01 -0.28 -0.04 7.38 7.08 3hkfA1 PHE 278 HZ 0.06 0.02 -0.28 -0.04 7.32 7.08 3hkfA1 SER 279 H -0.14 0.18 0.14 -0.55 8.46 8.10 3hkfA1 SER 279 HA 0.02 0.08 0.70 -0.75 4.49 4.53 3hkfA1 SER 279 HB2 0.02 0.07 -0.26 -0.04 3.95 3.74 3hkfA1 SER 279 HB3 0.05 -0.03 0.09 -0.04 3.93 4.00 3hkfA1 TRP 280 H -0.06 0.24 0.22 -0.55 7.97 7.82 3hkfA1 TRP 280 HA -0.17 0.49 1.27 -0.75 4.62 5.45 3hkfA1 TRP 280 HB2 -0.17 0.00 0.04 -0.04 3.23 3.06 3hkfA1 TRP 280 HB3 -0.04 0.00 0.01 -0.04 3.23 3.16 3hkfA1 TRP 280 HD1 -0.04 0.02 -0.19 -0.04 7.22 6.96 3hkfA1 TRP 280 HE1 -0.10 -0.01 -0.29 -0.04 10.20 9.76 3hkfA1 TRP 280 HE3 0.15 0.03 -0.16 -0.04 7.59 7.57 3hkfA1 TRP 280 HZ2 -0.13 0.10 -0.27 -0.04 7.44 7.09 3hkfA1 TRP 280 HZ3 0.10 0.00 -0.28 -0.04 7.13 6.91 3hkfA1 TRP 280 HH2 0.00 -0.06 -0.53 -0.04 7.19 6.56 3hkfA1 PHE 281 H 0.41 0.45 0.30 -0.55 8.34 8.95 3hkfA1 PHE 281 HA 0.07 0.16 0.50 -0.75 4.62 4.60 3hkfA1 PHE 281 HB2 0.04 -0.09 -0.18 -0.04 3.15 2.88 3hkfA1 PHE 281 HB3 0.03 -0.06 -0.59 -0.04 3.06 2.39 3hkfA1 PHE 281 HD2 0.04 -0.01 -0.20 -0.04 7.28 7.07 3hkfA1 PHE 281 HE2 -0.01 0.03 -0.19 -0.04 7.38 7.17 3hkfA1 PHE 281 HZ -0.00 0.03 -0.16 -0.04 7.32 7.15 3hkfA1 VAL 282 H 0.10 0.67 0.02 -0.55 8.24 8.48 3hkfA1 VAL 282 HA -0.17 0.31 1.02 -0.75 4.13 4.53 3hkfA1 VAL 282 HB -0.01 0.05 0.20 -0.04 2.12 2.32 3hkfA1 VAL 282 HG13 -0.29 0.00 -0.07 -0.04 0.97 0.58 3hkfA1 VAL 282 HG23 0.14 -0.01 -0.12 -0.04 0.95 0.92 3hkfA1 ASP 283 H -0.12 0.57 0.20 -0.55 8.40 8.50 3hkfA1 ASP 283 HA -0.07 0.01 0.37 -0.75 4.63 4.18 3hkfA1 ASP 283 HB2 -0.07 0.23 -0.03 -0.04 2.71 2.81 3hkfA1 ASP 283 HB3 -0.04 0.01 0.27 -0.04 2.70 2.90 3hkfA1 ASP 284 H 0.01 0.08 -0.16 -0.55 8.40 7.79 3hkfA1 ASP 284 HA -0.03 -0.01 0.13 -0.75 4.63 3.97 3hkfA1 ASP 284 HB2 -0.02 0.16 -0.17 -0.04 2.71 2.63 3hkfA1 ASP 284 HB3 -0.05 0.00 0.14 -0.04 2.70 2.75 3hkfA1 VAL 285 H 0.09 0.24 -0.87 -0.55 8.24 7.14 3hkfA1 VAL 285 HA 0.14 0.16 0.99 -0.75 4.13 4.67 3hkfA1 VAL 285 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 3hkfA1 VAL 285 HG13 0.03 0.11 0.02 -0.04 0.97 1.09 3hkfA1 VAL 285 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.87 3hkfA1 GLU 286 H 0.29 0.15 0.05 -0.55 8.60 8.54 3hkfA1 GLU 286 HA -0.21 0.18 0.68 -0.75 4.29 4.18 3hkfA1 GLU 286 HB2 0.09 -0.02 0.09 -0.04 2.09 2.21 3hkfA1 GLU 286 HB3 0.09 -0.06 0.10 -0.04 1.99 2.08 3hkfA1 GLU 286 HG2 -0.63 -0.06 -0.25 -0.04 2.34 1.35 3hkfA1 GLU 286 HG3 -0.52 0.24 0.22 -0.04 2.34 2.24 3hkfA1 VAL 287 H -0.32 0.53 0.27 -0.55 8.24 8.17 3hkfA1 VAL 287 HA -0.24 0.19 0.92 -0.75 4.13 4.25 3hkfA1 VAL 287 HB -0.08 -0.06 0.06 -0.04 2.12 1.99 3hkfA1 VAL 287 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.86 3hkfA1 VAL 287 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.63 3hkfA1 HIS 288 H -0.05 0.17 0.12 -0.55 8.41 8.10 3hkfA1 HIS 288 HA 0.01 0.23 1.05 -0.75 4.63 5.17 3hkfA1 HIS 288 HB2 0.00 0.01 0.12 -0.04 3.26 3.35 3hkfA1 HIS 288 HB3 0.01 0.04 0.18 -0.04 3.20 3.40 3hkfA1 HIS 288 HD2 0.01 0.03 -0.05 -0.04 6.97 6.92 3hkfA1 HIS 288 HE1 0.02 0.04 -0.14 -0.04 7.75 7.63 3hkfA1 THR 289 H -0.08 0.09 -0.10 -0.55 8.28 7.64 3hkfA1 THR 289 HA -0.01 0.26 0.88 -0.75 4.39 4.77 3hkfA1 THR 289 HB -0.06 0.04 0.18 -0.04 4.32 4.44 3hkfA1 THR 289 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.08 3hkfA1 ALA 290 H -0.09 0.02 -0.21 -0.55 8.40 7.57 3hkfA1 ALA 290 HA -0.28 0.27 0.79 -0.75 4.34 4.37 3hkfA1 ALA 290 HB3 -0.36 -0.03 -0.11 -0.04 1.41 0.87 3hkfA1 GLN 291 H -0.12 0.60 0.33 -0.55 8.47 8.73 3hkfA1 GLN 291 HA -0.00 0.14 0.84 -0.75 4.36 4.59 3hkfA1 GLN 291 HB2 -0.03 -0.01 -0.02 -0.04 2.15 2.05 3hkfA1 GLN 291 HB3 -0.03 0.06 -0.02 -0.04 2.02 1.98 3hkfA1 GLN 291 HG2 -0.11 0.18 0.26 -0.04 2.40 2.70 3hkfA1 GLN 291 HG3 -0.07 -0.11 0.11 -0.04 2.39 2.29 3hkfA1 GLN 291 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 3hkfA1 GLN 291 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 3hkfA1 THR 292 H 0.04 0.22 0.13 -0.55 8.28 8.12 3hkfA1 THR 292 HA -0.06 0.11 1.30 -0.75 4.39 4.99 3hkfA1 THR 292 HB -0.00 0.04 0.01 -0.04 4.32 4.33 3hkfA1 THR 292 HG23 0.16 -0.03 -0.08 -0.04 1.22 1.24 3hkfA1 GLN 293 H -0.01 0.51 0.31 -0.55 8.47 8.74 3hkfA1 GLN 293 HA 0.02 0.05 0.40 -0.75 4.36 4.08 3hkfA1 GLN 293 HB2 0.04 -0.14 0.07 -0.04 2.15 2.08 3hkfA1 GLN 293 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 3hkfA1 GLN 293 HG2 -0.01 0.07 0.04 -0.04 2.40 2.47 3hkfA1 GLN 293 HG3 0.01 -0.07 -0.00 -0.04 2.39 2.29 3hkfA1 GLN 293 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 3hkfA1 GLN 293 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 3hkfA1 PRO 294 HA 0.05 0.10 0.48 -0.51 4.44 4.56 3hkfA1 PRO 294 HB2 0.04 -0.11 0.19 -0.04 2.28 2.36 3hkfA1 PRO 294 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 3hkfA1 PRO 294 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 3hkfA1 PRO 294 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 3hkfA1 PRO 294 HD2 0.03 0.05 0.20 -0.04 3.68 3.91 3hkfA1 PRO 294 HD3 0.02 0.14 0.22 -0.04 3.65 3.99 3hkfA1 ARG 295 H 0.07 0.05 -0.04 -0.55 8.46 7.98 3hkfA1 ARG 295 HA 0.12 0.09 0.40 -0.75 4.34 4.20 3hkfA1 ARG 295 HB2 0.05 0.32 0.52 -0.04 1.90 2.74 3hkfA1 ARG 295 HB3 0.02 -0.08 -0.10 -0.04 1.80 1.60 3hkfA1 ARG 295 HG2 0.12 -0.08 -0.41 -0.04 1.67 1.26 3hkfA1 ARG 295 HG3 0.12 0.04 -0.06 -0.04 1.67 1.72 3hkfA1 ARG 295 HD2 -0.09 0.00 -0.11 -0.04 3.22 2.99 3hkfA1 ARG 295 HD3 -0.16 0.01 -0.06 -0.04 3.22 2.97 3hkfA1 GLU 296 H 0.17 0.36 0.22 -0.55 8.60 8.81 3hkfA1 GLU 296 HA 0.18 0.19 1.08 -0.75 4.29 4.98 3hkfA1 GLU 296 HB2 0.01 0.12 -0.10 -0.04 2.09 2.08 3hkfA1 GLU 296 HB3 0.05 0.01 -0.06 -0.04 1.99 1.95 3hkfA1 GLU 296 HG2 0.08 -0.06 0.05 -0.04 2.34 2.37 3hkfA1 GLU 296 HG3 0.08 -0.04 0.08 -0.04 2.34 2.42 3hkfA1 GLU 297 H 0.00 0.14 0.16 -0.55 8.60 8.36 3hkfA1 GLU 297 HA -1.33 0.19 0.47 -0.75 4.29 2.86 3hkfA1 GLU 297 HB2 -0.63 -0.02 0.10 -0.04 2.09 1.51 3hkfA1 GLU 297 HB3 -0.27 -0.07 0.18 -0.04 1.99 1.79 3hkfA1 GLU 297 HG2 -0.37 0.12 -0.14 -0.04 2.34 1.91 3hkfA1 GLU 297 HG3 -0.75 0.18 -0.07 -0.04 2.34 1.65 3hkfA1 GLN 298 H -0.31 0.68 0.26 -0.55 8.47 8.54 3hkfA1 GLN 298 HA -0.17 0.19 0.67 -0.75 4.36 4.30 3hkfA1 GLN 298 HB2 0.10 -0.26 0.17 -0.04 2.15 2.11 3hkfA1 GLN 298 HB3 0.03 0.06 0.01 -0.04 2.02 2.08 3hkfA1 GLN 298 HG2 -0.08 0.27 -0.29 -0.04 2.40 2.27 3hkfA1 GLN 298 HG3 -0.02 -0.19 -0.21 -0.04 2.39 1.93 3hkfA1 GLN 298 HE21 0.07 -0.07 0.04 -0.04 6.97 6.98 3hkfA1 GLN 298 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.63 3hkfA1 PHE 299 H 0.32 0.13 0.12 -0.55 8.34 8.35 3hkfA1 PHE 299 HA -0.06 0.18 0.51 -0.75 4.62 4.50 3hkfA1 PHE 299 HB2 -0.04 -0.02 0.10 -0.04 3.15 3.15 3hkfA1 PHE 299 HB3 -0.04 0.04 0.08 -0.04 3.06 3.11 3hkfA1 PHE 299 HD2 -0.04 -0.03 0.06 -0.04 7.28 7.23 3hkfA1 PHE 299 HE2 -0.04 0.01 -0.00 -0.04 7.38 7.31 3hkfA1 PHE 299 HZ -0.04 0.01 -0.01 -0.04 7.32 7.25 3hkfA1 ASN 300 H 0.06 0.03 -0.21 -0.55 8.53 7.86 3hkfA1 ASN 300 HA 0.03 0.27 0.83 -0.75 4.76 5.13 3hkfA1 ASN 300 HB2 0.03 0.06 0.20 -0.04 2.88 3.12 3hkfA1 ASN 300 HB3 0.04 0.03 0.03 -0.04 2.79 2.86 3hkfA1 ASN 300 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 3hkfA1 ASN 300 HD22 0.06 0.02 -0.00 -0.04 7.74 7.78 3hkfA1 SER 301 H -0.09 0.32 -0.55 -0.55 8.46 7.60 3hkfA1 SER 301 HA -0.17 0.09 0.29 -0.75 4.49 3.94 3hkfA1 SER 301 HB2 -0.04 -0.03 0.10 -0.04 3.95 3.94 3hkfA1 SER 301 HB3 -0.03 -0.03 -0.20 -0.04 3.93 3.63 3hkfA1 THR 302 H -0.05 -0.01 -0.83 -0.55 8.28 6.84 3hkfA1 THR 302 HA 0.13 0.14 0.65 -0.75 4.39 4.56 3hkfA1 THR 302 HB 0.14 0.28 0.11 -0.04 4.32 4.81 3hkfA1 THR 302 HG23 0.05 0.06 -0.01 -0.04 1.22 1.28 3hkfA1 PHE 303 H 0.34 0.41 0.22 -0.55 8.34 8.77 3hkfA1 PHE 303 HA 0.03 0.22 1.10 -0.75 4.62 5.21 3hkfA1 PHE 303 HB2 0.04 0.01 -0.15 -0.04 3.15 3.01 3hkfA1 PHE 303 HB3 0.04 -0.02 -0.06 -0.04 3.06 2.98 3hkfA1 PHE 303 HD2 0.02 -0.06 -0.44 -0.04 7.28 6.76 3hkfA1 PHE 303 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 3hkfA1 PHE 303 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 3hkfA1 ARG 304 H 0.25 0.41 0.27 -0.55 8.46 8.84 3hkfA1 ARG 304 HA 0.17 0.40 0.86 -0.75 4.34 5.01 3hkfA1 ARG 304 HB2 0.13 -0.00 -0.10 -0.04 1.90 1.88 3hkfA1 ARG 304 HB3 0.11 -0.07 -0.14 -0.04 1.80 1.66 3hkfA1 ARG 304 HG2 0.10 0.07 0.03 -0.04 1.67 1.83 3hkfA1 ARG 304 HG3 0.10 -0.03 -0.32 -0.04 1.67 1.37 3hkfA1 ARG 304 HD2 0.06 -0.03 -0.10 -0.04 3.22 3.11 3hkfA1 ARG 304 HD3 0.05 0.02 -0.10 -0.04 3.22 3.14 3hkfA1 SER 305 H 0.20 0.31 0.12 -0.55 8.46 8.54 3hkfA1 SER 305 HA 0.17 0.14 0.82 -0.75 4.49 4.87 3hkfA1 SER 305 HB2 0.19 0.02 -0.08 -0.04 3.95 4.05 3hkfA1 SER 305 HB3 0.33 -0.08 0.10 -0.04 3.93 4.25 3hkfA1 VAL 306 H 0.10 0.20 0.09 -0.55 8.24 8.08 3hkfA1 VAL 306 HA 0.05 0.37 1.14 -0.75 4.13 4.93 3hkfA1 VAL 306 HB 0.02 -0.07 0.07 -0.04 2.12 2.10 3hkfA1 VAL 306 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 3hkfA1 VAL 306 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.76 3hkfA1 SER 307 H -0.14 0.68 0.36 -0.55 8.46 8.82 3hkfA1 SER 307 HA -0.16 0.19 1.00 -0.75 4.49 4.76 3hkfA1 SER 307 HB2 -1.38 0.03 -0.14 -0.04 3.95 2.42 3hkfA1 SER 307 HB3 -0.96 -0.02 0.05 -0.04 3.93 2.96 3hkfA1 GLU 308 H -0.07 0.73 0.32 -0.55 8.60 9.03 3hkfA1 GLU 308 HA -0.08 0.37 1.20 -0.75 4.29 5.03 3hkfA1 GLU 308 HB2 -0.11 0.00 0.11 -0.04 2.09 2.05 3hkfA1 GLU 308 HB3 -0.14 0.02 -0.08 -0.04 1.99 1.75 3hkfA1 GLU 308 HG2 -0.03 0.05 -0.23 -0.04 2.34 2.08 3hkfA1 GLU 308 HG3 -0.04 -0.08 -0.26 -0.04 2.34 1.92 3hkfA1 LEU 309 H -0.55 0.80 0.23 -0.55 8.37 8.31 3hkfA1 LEU 309 HA -0.64 0.17 0.88 -0.75 4.35 4.00 3hkfA1 LEU 309 HB2 -2.71 -0.04 -0.09 -0.04 1.64 -1.24 3hkfA1 LEU 309 HB3 -1.35 -0.04 0.12 -0.04 1.64 0.33 3hkfA1 LEU 309 HG -0.40 0.14 -0.44 -0.04 1.64 0.90 3hkfA1 LEU 309 HD13 -0.49 0.00 -0.15 -0.04 0.93 0.26 3hkfA1 LEU 309 HD23 -0.08 -0.03 -0.13 -0.04 0.89 0.61 3hkfA1 PRO 310 HA -0.21 0.19 0.59 -0.51 4.44 4.50 3hkfA1 PRO 310 HB2 -0.11 0.03 -0.02 -0.04 2.28 2.14 3hkfA1 PRO 310 HB3 -0.13 0.01 0.04 -0.04 2.02 1.90 3hkfA1 PRO 310 HG2 -0.13 -0.03 0.10 -0.04 2.03 1.92 3hkfA1 PRO 310 HG3 -0.11 0.05 0.09 -0.04 2.03 2.01 3hkfA1 PRO 310 HD2 -0.27 0.11 0.20 -0.04 3.68 3.68 3hkfA1 PRO 310 HD3 -0.21 0.13 0.00 -0.04 3.65 3.53 3hkfA1 ILE 311 H -0.19 0.73 0.29 -0.55 8.25 8.53 3hkfA1 ILE 311 HA -0.02 0.14 0.80 -0.75 4.18 4.35 3hkfA1 ILE 311 HB 0.08 -0.09 0.02 -0.04 1.89 1.85 3hkfA1 ILE 311 HG12 -0.28 0.08 -0.33 -0.04 1.49 0.92 3hkfA1 ILE 311 HG13 -0.15 0.00 -0.54 -0.04 1.21 0.47 3hkfA1 ILE 311 HG23 -0.35 0.07 -0.28 -0.04 0.93 0.32 3hkfA1 ILE 311 HD13 -0.29 -0.02 -0.21 -0.04 0.88 0.31 3hkfA1 MET 312 H 0.10 0.10 0.11 -0.55 8.47 8.23 3hkfA1 MET 312 HA 0.14 0.22 0.72 -0.75 4.52 4.84 3hkfA1 MET 312 HB2 0.12 -0.02 0.15 -0.04 2.15 2.35 3hkfA1 MET 312 HB3 0.13 -0.12 0.00 -0.04 2.03 2.01 3hkfA1 MET 312 HG2 0.09 0.09 0.04 -0.04 2.63 2.81 3hkfA1 MET 312 HG3 0.06 0.03 -0.01 -0.04 2.56 2.61 3hkfA1 MET 312 HE3 0.05 0.00 0.01 -0.04 2.10 2.12 3hkfA1 HIS 313 H 0.63 0.27 0.17 -0.55 8.41 8.94 3hkfA1 HIS 313 HA 0.05 0.08 0.36 -0.75 4.63 4.36 3hkfA1 HIS 313 HB2 0.03 -0.14 0.14 -0.04 3.26 3.25 3hkfA1 HIS 313 HB3 0.03 0.27 0.10 -0.04 3.20 3.55 3hkfA1 HIS 313 HD2 -0.02 0.07 -0.33 -0.04 6.97 6.64 3hkfA1 HIS 313 HE1 -0.02 0.02 0.15 -0.04 7.75 7.85 3hkfA1 GLN 314 H 0.18 0.09 -0.14 -0.55 8.47 8.05 3hkfA1 GLN 314 HA 0.12 0.10 0.36 -0.75 4.36 4.18 3hkfA1 GLN 314 HB2 0.09 -0.04 0.04 -0.04 2.15 2.20 3hkfA1 GLN 314 HB3 0.07 0.05 -0.00 -0.04 2.02 2.10 3hkfA1 GLN 314 HG2 0.05 0.04 0.02 -0.04 2.40 2.47 3hkfA1 GLN 314 HG3 0.08 0.05 0.02 -0.04 2.39 2.50 3hkfA1 GLN 314 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 3hkfA1 GLN 314 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 3hkfA1 ASP 315 H 0.16 0.12 -0.26 -0.55 8.40 7.87 3hkfA1 ASP 315 HA 0.11 0.03 0.30 -0.75 4.63 4.31 3hkfA1 ASP 315 HB2 0.32 0.11 0.08 -0.04 2.71 3.18 3hkfA1 ASP 315 HB3 0.27 0.00 -0.00 -0.04 2.70 2.92 3hkfA1 TRP 316 H 0.34 0.40 -0.28 -0.55 7.97 7.89 3hkfA1 TRP 316 HA 0.24 0.07 0.50 -0.75 4.62 4.67 3hkfA1 TRP 316 HB2 -0.06 -0.03 0.01 -0.04 3.23 3.10 3hkfA1 TRP 316 HB3 -0.02 0.15 0.12 -0.04 3.23 3.43 3hkfA1 TRP 316 HD1 -0.05 0.05 -0.19 -0.04 7.22 6.99 3hkfA1 TRP 316 HE1 -0.05 -0.02 -0.02 -0.04 10.20 10.06 3hkfA1 TRP 316 HE3 -0.21 0.02 -0.07 -0.04 7.59 7.29 3hkfA1 TRP 316 HZ2 -0.01 -0.00 -0.08 -0.04 7.44 7.30 3hkfA1 TRP 316 HZ3 -0.00 0.06 -0.19 -0.04 7.13 6.96 3hkfA1 TRP 316 HH2 0.03 0.01 -0.20 -0.04 7.19 6.99 3hkfA1 LEU 317 H 0.22 0.39 0.01 -0.55 8.37 8.44 3hkfA1 LEU 317 HA -0.01 0.05 0.49 -0.75 4.35 4.12 3hkfA1 LEU 317 HB2 0.10 0.01 0.13 -0.04 1.64 1.84 3hkfA1 LEU 317 HB3 0.05 -0.00 0.06 -0.04 1.64 1.70 3hkfA1 LEU 317 HG 0.21 0.02 0.02 -0.04 1.64 1.85 3hkfA1 LEU 317 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 3hkfA1 LEU 317 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 3hkfA1 ASN 318 H 0.04 0.62 -0.17 -0.55 8.53 8.47 3hkfA1 ASN 318 HA -0.01 0.10 0.56 -0.75 4.76 4.66 3hkfA1 ASN 318 HB2 0.02 -0.00 -0.00 -0.04 2.88 2.85 3hkfA1 ASN 318 HB3 -0.00 -0.05 0.11 -0.04 2.79 2.81 3hkfA1 ASN 318 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 3hkfA1 ASN 318 HD22 0.04 -0.06 -0.13 -0.04 7.74 7.55 3hkfA1 GLY 319 H -0.15 0.33 -0.63 -0.55 8.43 7.43 3hkfA1 GLY 319 HA2 -0.26 0.03 0.28 -0.51 4.01 3.55 3hkfA1 GLY 319 HA3 -0.12 0.03 0.32 -0.51 4.01 3.73 3hkfA1 LYS 320 H -0.07 0.34 -0.06 -0.55 8.42 8.07 3hkfA1 LYS 320 HA -0.15 0.01 0.42 -0.75 4.32 3.84 3hkfA1 LYS 320 HB2 -0.09 0.14 0.07 -0.04 1.87 1.95 3hkfA1 LYS 320 HB3 -0.45 -0.04 -0.05 -0.04 1.79 1.21 3hkfA1 LYS 320 HG2 -0.11 -0.01 0.01 -0.04 1.46 1.32 3hkfA1 LYS 320 HG3 -0.05 0.05 -0.03 -0.04 1.46 1.39 3hkfA1 LYS 320 HD2 0.03 -0.11 0.03 -0.04 1.69 1.60 3hkfA1 LYS 320 HD3 -0.09 -0.02 -0.03 -0.04 1.68 1.51 3hkfA1 LYS 320 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 3hkfA1 LYS 320 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 3hkfA1 GLU 321 H -0.23 0.03 0.22 -0.55 8.60 8.07 3hkfA1 GLU 321 HA -0.07 0.28 0.87 -0.75 4.29 4.61 3hkfA1 GLU 321 HB2 -0.07 0.12 0.03 -0.04 2.09 2.13 3hkfA1 GLU 321 HB3 -0.09 -0.14 0.17 -0.04 1.99 1.88 3hkfA1 GLU 321 HG2 0.01 -0.08 -0.34 -0.04 2.34 1.88 3hkfA1 GLU 321 HG3 0.02 0.05 -0.07 -0.04 2.34 2.30 3hkfA1 PHE 322 H 0.28 0.65 0.34 -0.55 8.34 9.06 3hkfA1 PHE 322 HA 0.23 0.23 1.11 -0.75 4.62 5.44 3hkfA1 PHE 322 HB2 0.32 0.06 0.14 -0.04 3.15 3.62 3hkfA1 PHE 322 HB3 0.39 -0.02 -0.02 -0.04 3.06 3.37 3hkfA1 PHE 322 HD2 0.19 0.09 -0.05 -0.04 7.28 7.47 3hkfA1 PHE 322 HE2 0.12 0.03 -0.15 -0.04 7.38 7.33 3hkfA1 PHE 322 HZ 0.15 -0.09 -0.24 -0.04 7.32 7.09 3hkfA1 LYS 323 H 0.38 0.50 0.32 -0.55 8.42 9.07 3hkfA1 LYS 323 HA 0.14 0.41 1.07 -0.75 4.32 5.18 3hkfA1 LYS 323 HB2 0.10 -0.08 -0.09 -0.04 1.87 1.77 3hkfA1 LYS 323 HB3 0.40 -0.09 0.07 -0.04 1.79 2.14 3hkfA1 LYS 323 HG2 0.06 0.05 -0.31 -0.04 1.46 1.22 3hkfA1 LYS 323 HG3 -0.01 0.03 -0.14 -0.04 1.46 1.30 3hkfA1 LYS 323 HD2 -0.67 -0.02 -0.17 -0.04 1.69 0.78 3hkfA1 LYS 323 HD3 -0.24 0.03 -0.14 -0.04 1.68 1.29 3hkfA1 LYS 323 HE2 -0.08 -0.11 -0.11 -0.04 2.99 2.66 3hkfA1 LYS 323 HE3 -0.26 0.02 -0.09 -0.04 2.99 2.61 3hkfA1 CYS 324 H -0.05 0.71 0.37 -0.55 8.50 8.97 3hkfA1 CYS 324 HA -0.69 0.24 1.00 -0.75 4.58 4.38 3hkfA1 CYS 324 HB2 -1.14 -0.01 -0.10 -0.04 2.97 1.67 3hkfA1 CYS 324 HB3 -0.31 -0.02 0.13 -0.04 2.97 2.73 3hkfA1 ARG 325 H -0.11 0.91 0.33 -0.55 8.46 9.04 3hkfA1 ARG 325 HA -0.07 0.27 1.07 -0.75 4.34 4.86 3hkfA1 ARG 325 HB2 0.18 -0.06 -0.10 -0.04 1.90 1.88 3hkfA1 ARG 325 HB3 0.28 -0.03 0.10 -0.04 1.80 2.11 3hkfA1 ARG 325 HG2 -0.00 0.01 -0.35 -0.04 1.67 1.29 3hkfA1 ARG 325 HG3 -0.03 0.05 -0.18 -0.04 1.67 1.47 3hkfA1 ARG 325 HD2 0.24 -0.04 -0.11 -0.04 3.22 3.27 3hkfA1 ARG 325 HD3 0.06 -0.01 -0.13 -0.04 3.22 3.10 3hkfA1 VAL 326 H -0.19 0.64 0.25 -0.55 8.24 8.40 3hkfA1 VAL 326 HA -0.27 0.39 1.17 -0.75 4.13 4.67 3hkfA1 VAL 326 HB -0.37 -0.03 0.04 -0.04 2.12 1.72 3hkfA1 VAL 326 HG13 -0.60 0.03 -0.19 -0.04 0.97 0.17 3hkfA1 VAL 326 HG23 -0.29 -0.04 -0.23 -0.04 0.95 0.35 3hkfA1 ASN 327 H -0.22 0.51 0.34 -0.55 8.53 8.61 3hkfA1 ASN 327 HA -0.19 0.16 0.72 -0.75 4.76 4.70 3hkfA1 ASN 327 HB2 -0.07 -0.01 -0.19 -0.04 2.88 2.57 3hkfA1 ASN 327 HB3 -0.05 -0.01 -0.04 -0.04 2.79 2.65 3hkfA1 ASN 327 HD21 0.02 0.10 -0.03 -0.04 7.03 7.08 3hkfA1 ASN 327 HD22 0.00 -0.06 -0.08 -0.04 7.74 7.55 3hkfA1 SER 328 H 0.08 0.50 0.19 -0.55 8.46 8.69 3hkfA1 SER 328 HA 0.03 0.08 0.29 -0.75 4.49 4.14 3hkfA1 SER 328 HB2 0.07 0.21 0.21 -0.04 3.95 4.39 3hkfA1 SER 328 HB3 0.26 -0.07 -0.19 -0.04 3.93 3.88 3hkfA1 ALA 329 H 0.03 0.19 0.12 -0.55 8.40 8.19 3hkfA1 ALA 329 HA 0.02 0.16 0.52 -0.75 4.34 4.28 3hkfA1 ALA 329 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 3hkfA1 ALA 330 H -0.04 0.09 -0.04 -0.55 8.40 7.86 3hkfA1 ALA 330 HA -0.15 0.07 0.32 -0.75 4.34 3.82 3hkfA1 ALA 330 HB3 -0.29 0.01 0.09 -0.04 1.41 1.18 3hkfA1 PHE 331 H 0.06 0.28 -1.17 -0.55 8.34 6.95 3hkfA1 PHE 331 HA -0.02 0.19 0.89 -0.75 4.62 4.93 3hkfA1 PHE 331 HB2 -0.04 -0.12 -0.08 -0.04 3.15 2.86 3hkfA1 PHE 331 HB3 -0.04 0.24 -0.06 -0.04 3.06 3.17 3hkfA1 PHE 331 HD2 -0.04 -0.08 -0.18 -0.04 7.28 6.95 3hkfA1 PHE 331 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 3hkfA1 PHE 331 HZ -0.01 0.10 -0.08 -0.04 7.32 7.29 3hkfA1 PRO 332 HA 0.03 0.03 0.43 -0.51 4.44 4.42 3hkfA1 PRO 332 HB2 0.04 -0.05 0.15 -0.04 2.28 2.37 3hkfA1 PRO 332 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3hkfA1 PRO 332 HG2 0.02 0.01 0.09 -0.04 2.03 2.12 3hkfA1 PRO 332 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 3hkfA1 PRO 332 HD2 0.13 0.11 0.21 -0.04 3.68 4.09 3hkfA1 PRO 332 HD3 -0.00 0.22 0.16 -0.04 3.65 3.99 3hkfA1 ALA 333 H 0.07 0.14 0.00 -0.55 8.40 8.06 3hkfA1 ALA 333 HA 0.02 0.18 0.78 -0.75 4.34 4.56 3hkfA1 ALA 333 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 3hkfA1 PRO 334 HA -0.14 0.16 0.69 -0.51 4.44 4.64 3hkfA1 PRO 334 HB2 -0.09 0.06 -0.19 -0.04 2.28 2.02 3hkfA1 PRO 334 HB3 -0.06 -0.05 -0.08 -0.04 2.02 1.80 3hkfA1 PRO 334 HG2 -0.05 -0.00 -0.02 -0.04 2.03 1.91 3hkfA1 PRO 334 HG3 -0.03 0.00 -0.03 -0.04 2.03 1.94 3hkfA1 PRO 334 HD2 -0.02 0.04 0.18 -0.04 3.68 3.85 3hkfA1 PRO 334 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 3hkfA1 ILE 335 H -0.29 0.52 0.36 -0.55 8.25 8.29 3hkfA1 ILE 335 HA -0.12 0.10 0.78 -0.75 4.18 4.18 3hkfA1 ILE 335 HB -0.34 -0.01 0.16 -0.04 1.89 1.66 3hkfA1 ILE 335 HG12 -0.11 -0.00 0.03 -0.04 1.49 1.37 3hkfA1 ILE 335 HG13 -0.30 0.06 0.02 -0.04 1.21 0.96 3hkfA1 ILE 335 HG23 -0.15 -0.03 -0.10 -0.04 0.93 0.61 3hkfA1 ILE 335 HD13 -0.18 -0.01 0.07 -0.04 0.88 0.71 3hkfA1 GLU 336 H -0.10 0.20 0.20 -0.55 8.60 8.36 3hkfA1 GLU 336 HA -0.09 0.32 1.14 -0.75 4.29 4.90 3hkfA1 GLU 336 HB2 -0.08 0.01 -0.09 -0.04 2.09 1.89 3hkfA1 GLU 336 HB3 -0.08 -0.02 0.09 -0.04 1.99 1.95 3hkfA1 GLU 336 HG2 -0.07 -0.04 -0.27 -0.04 2.34 1.92 3hkfA1 GLU 336 HG3 -0.06 0.04 -0.15 -0.04 2.34 2.12 3hkfA1 LYS 337 H -0.08 0.72 0.38 -0.55 8.42 8.88 3hkfA1 LYS 337 HA -0.06 0.18 1.02 -0.75 4.32 4.70 3hkfA1 LYS 337 HB2 -0.09 -0.02 0.02 -0.04 1.87 1.74 3hkfA1 LYS 337 HB3 -0.06 0.01 -0.09 -0.04 1.79 1.61 3hkfA1 LYS 337 HG2 -0.12 -0.05 -0.44 -0.04 1.46 0.81 3hkfA1 LYS 337 HG3 -0.11 -0.04 -0.37 -0.04 1.46 0.90 3hkfA1 LYS 337 HD2 -0.12 -0.04 0.03 -0.04 1.69 1.52 3hkfA1 LYS 337 HD3 -0.10 0.06 0.16 -0.04 1.68 1.76 3hkfA1 LYS 337 HE2 -0.16 -0.07 -0.01 -0.04 2.99 2.71 3hkfA1 LYS 337 HE3 -0.26 0.47 0.09 -0.04 2.99 3.24 3hkfA1 THR 338 H -0.01 0.24 0.22 -0.55 8.28 8.18 3hkfA1 THR 338 HA 0.09 0.37 1.18 -0.75 4.39 5.28 3hkfA1 THR 338 HB 0.02 -0.00 0.02 -0.04 4.32 4.31 3hkfA1 THR 338 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.11 3hkfA1 ILE 339 H 0.20 0.53 0.35 -0.55 8.25 8.78 3hkfA1 ILE 339 HA 0.13 0.12 0.56 -0.75 4.18 4.23 3hkfA1 ILE 339 HB 0.15 0.06 -0.27 -0.04 1.89 1.80 3hkfA1 ILE 339 HG12 0.53 -0.04 -0.15 -0.04 1.49 1.79 3hkfA1 ILE 339 HG13 0.21 -0.00 0.14 -0.04 1.21 1.51 3hkfA1 ILE 339 HG23 0.39 0.01 -0.25 -0.04 0.93 1.04 3hkfA1 ILE 339 HD13 0.15 -0.01 -0.12 -0.04 0.88 0.86 3hkfA1 SER 340 H 0.10 0.36 0.18 -0.55 8.46 8.54 3hkfA1 SER 340 HA -0.37 0.05 0.52 -0.75 4.49 3.93 3hkfA1 SER 340 HB2 -0.22 0.25 0.02 -0.04 3.95 3.95 3hkfA1 SER 340 HB3 -0.01 -0.09 -0.05 -0.04 3.93 3.73 3hkfA1 LYS 341 H -1.60 0.19 0.15 -0.55 8.42 6.60 3hkfA1 LYS 341 HA -0.25 -0.09 0.41 -0.75 4.32 3.64 3hkfA1 LYS 341 HB2 -1.41 0.00 0.16 -0.04 1.87 0.57 3hkfA1 LYS 341 HB3 -0.61 0.03 0.14 -0.04 1.79 1.31 3hkfA1 LYS 341 HG2 -0.16 0.29 -0.15 -0.04 1.46 1.40 3hkfA1 LYS 341 HG3 -0.08 -0.16 0.11 -0.04 1.46 1.28 3hkfA1 LYS 341 HD2 -0.15 -0.11 0.05 -0.04 1.69 1.44 3hkfA1 LYS 341 HD3 -0.20 0.09 0.08 -0.04 1.68 1.62 3hkfA1 LYS 341 HE2 -0.02 0.07 0.07 -0.04 2.99 3.08 3hkfA1 LYS 341 HE3 -0.02 -0.10 0.08 -0.04 2.99 2.91 3hkfA1 THR 342 H -0.06 -0.01 0.22 -0.55 8.28 7.88 3hkfA1 THR 342 HA -0.01 0.07 0.57 -0.75 4.39 4.27 3hkfA1 THR 342 HB -0.19 -0.10 0.16 -0.04 4.32 4.14 3hkfA1 THR 342 HG23 0.08 0.04 -0.04 -0.04 1.22 1.25 3hkfA1 LYS 343 H 0.06 0.09 0.18 -0.55 8.42 8.19 3hkfA1 LYS 343 HA 0.07 0.20 0.70 -0.75 4.32 4.53 3hkfA1 LYS 343 HB2 0.05 -0.05 0.06 -0.04 1.87 1.90 3hkfA1 LYS 343 HB3 0.04 -0.01 0.01 -0.04 1.79 1.78 3hkfA1 LYS 343 HG2 -0.01 0.00 0.07 -0.04 1.46 1.48 3hkfA1 LYS 343 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 3hkfA1 LYS 343 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.53 3hkfA1 LYS 343 HD3 -0.07 0.05 -0.26 -0.04 1.68 1.36 3hkfA1 LYS 343 HE2 -0.06 -0.08 -0.00 -0.04 2.99 2.80 3hkfA1 LYS 343 HE3 -0.12 0.02 0.04 -0.04 2.99 2.88 3hkfA1 GLY 344 H 0.15 0.26 0.16 -0.55 8.43 8.46 3hkfA1 GLY 344 HA2 0.07 -0.04 0.30 -0.51 4.01 3.82 3hkfA1 GLY 344 HA3 0.15 0.16 0.51 -0.51 4.01 4.32 3hkfA1 ARG 345 H -0.03 0.07 0.09 -0.55 8.46 8.04 3hkfA1 ARG 345 HA 0.09 0.09 0.50 -0.75 4.34 4.26 3hkfA1 ARG 345 HB2 0.01 -0.08 0.12 -0.04 1.90 1.92 3hkfA1 ARG 345 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.81 3hkfA1 ARG 345 HG2 0.07 0.38 -0.11 -0.04 1.67 1.97 3hkfA1 ARG 345 HG3 0.05 -0.05 0.07 -0.04 1.67 1.70 3hkfA1 ARG 345 HD2 0.01 -0.08 0.02 -0.04 3.22 3.14 3hkfA1 ARG 345 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3hkfA1 PRO 346 HA 0.41 0.20 0.42 -0.51 4.44 4.95 3hkfA1 PRO 346 HB2 0.15 -0.04 0.01 -0.04 2.28 2.36 3hkfA1 PRO 346 HB3 0.16 0.00 0.10 -0.04 2.02 2.25 3hkfA1 PRO 346 HG2 0.09 -0.01 0.08 -0.04 2.03 2.15 3hkfA1 PRO 346 HG3 0.13 0.07 0.09 -0.04 2.03 2.28 3hkfA1 PRO 346 HD2 0.10 0.00 0.23 -0.04 3.68 3.98 3hkfA1 PRO 346 HD3 0.12 0.25 0.32 -0.04 3.65 4.31 3hkfA1 LYS 347 H 0.40 0.74 0.40 -0.55 8.42 9.41 3hkfA1 LYS 347 HA 0.15 0.08 0.83 -0.75 4.32 4.63 3hkfA1 LYS 347 HB2 0.30 -0.13 -0.02 -0.04 1.87 1.97 3hkfA1 LYS 347 HB3 0.15 0.13 0.05 -0.04 1.79 2.08 3hkfA1 LYS 347 HG2 0.08 -0.00 -0.14 -0.04 1.46 1.35 3hkfA1 LYS 347 HG3 0.14 0.18 -0.37 -0.04 1.46 1.37 3hkfA1 LYS 347 HD2 0.11 -0.04 -0.23 -0.04 1.69 1.49 3hkfA1 LYS 347 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.56 3hkfA1 LYS 347 HE2 -0.07 -0.05 -0.07 -0.04 2.99 2.75 3hkfA1 LYS 347 HE3 -0.25 0.07 -0.11 -0.04 2.99 2.67 3hkfA1 ALA 348 H 0.12 0.11 0.12 -0.55 8.40 8.20 3hkfA1 ALA 348 HA 0.14 -0.02 0.44 -0.75 4.34 4.15 3hkfA1 ALA 348 HB3 0.08 0.08 -0.01 -0.04 1.41 1.51 3hkfA1 PRO 349 HA 0.11 0.32 0.49 -0.51 4.44 4.84 3hkfA1 PRO 349 HB2 -0.08 -0.01 -0.22 -0.04 2.28 1.92 3hkfA1 PRO 349 HB3 -0.05 -0.01 -0.13 -0.04 2.02 1.78 3hkfA1 PRO 349 HG2 -0.15 -0.01 -0.10 -0.04 2.03 1.74 3hkfA1 PRO 349 HG3 -0.41 0.02 -0.13 -0.04 2.03 1.47 3hkfA1 PRO 349 HD2 -0.01 -0.01 0.05 -0.04 3.68 3.66 3hkfA1 PRO 349 HD3 -0.50 0.19 0.08 -0.04 3.65 3.37 3hkfA1 GLN 350 H 0.02 0.73 0.28 -0.55 8.47 8.96 3hkfA1 GLN 350 HA -0.20 0.09 0.63 -0.75 4.36 4.13 3hkfA1 GLN 350 HB2 0.02 -0.03 0.14 -0.04 2.15 2.25 3hkfA1 GLN 350 HB3 -0.42 -0.01 -0.03 -0.04 2.02 1.51 3hkfA1 GLN 350 HG2 0.13 -0.05 -0.03 -0.04 2.40 2.41 3hkfA1 GLN 350 HG3 -0.02 -0.00 -0.01 -0.04 2.39 2.32 3hkfA1 GLN 350 HE21 0.05 0.10 -0.04 -0.04 6.97 7.04 3hkfA1 GLN 350 HE22 0.07 -0.10 -0.06 -0.04 7.69 7.55 3hkfA1 VAL 351 H -0.34 0.20 0.07 -0.55 8.24 7.62 3hkfA1 VAL 351 HA -0.25 0.22 0.97 -0.75 4.13 4.32 3hkfA1 VAL 351 HB -0.21 -0.01 0.02 -0.04 2.12 1.88 3hkfA1 VAL 351 HG13 -0.18 -0.00 -0.28 -0.04 0.97 0.47 3hkfA1 VAL 351 HG23 -0.18 0.02 -0.29 -0.04 0.95 0.46 3hkfA1 TYR 352 H -0.06 0.50 0.23 -0.55 8.29 8.41 3hkfA1 TYR 352 HA -0.00 0.18 0.95 -0.75 4.56 4.93 3hkfA1 TYR 352 HB2 -0.00 -0.03 0.02 -0.04 3.06 3.00 3hkfA1 TYR 352 HB3 0.02 0.03 0.11 -0.04 2.98 3.09 3hkfA1 TYR 352 HD2 -0.01 0.08 -0.01 -0.04 7.15 7.17 3hkfA1 TYR 352 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 3hkfA1 THR 353 H 0.17 0.21 0.21 -0.55 8.28 8.32 3hkfA1 THR 353 HA 0.17 0.28 1.13 -0.75 4.39 5.22 3hkfA1 THR 353 HB 0.24 0.01 -0.03 -0.04 4.32 4.49 3hkfA1 THR 353 HG23 0.05 -0.01 -0.28 -0.04 1.22 0.94 3hkfA1 ILE 354 H 0.16 0.69 0.34 -0.55 8.25 8.89 3hkfA1 ILE 354 HA 0.07 0.22 1.00 -0.75 4.18 4.71 3hkfA1 ILE 354 HB 0.10 -0.06 0.03 -0.04 1.89 1.92 3hkfA1 ILE 354 HG12 0.06 -0.06 -0.07 -0.04 1.49 1.38 3hkfA1 ILE 354 HG13 0.05 0.05 0.07 -0.04 1.21 1.34 3hkfA1 ILE 354 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.68 3hkfA1 ILE 354 HD13 0.08 0.09 -0.44 -0.04 0.88 0.57 3hkfA1 PRO 355 HA -0.66 0.06 0.53 -0.51 4.44 3.86 3hkfA1 PRO 355 HB2 0.22 0.07 0.03 -0.04 2.28 2.55 3hkfA1 PRO 355 HB3 0.39 -0.01 0.07 -0.04 2.02 2.44 3hkfA1 PRO 355 HG2 0.07 0.06 0.01 -0.04 2.03 2.12 3hkfA1 PRO 355 HG3 0.19 0.03 0.06 -0.04 2.03 2.27 3hkfA1 PRO 355 HD2 0.06 0.09 0.25 -0.04 3.68 4.04 3hkfA1 PRO 355 HD3 0.13 0.16 0.07 -0.04 3.65 3.96 3hkfA1 PRO 356 HA -0.26 0.19 0.43 -0.51 4.44 4.29 3hkfA1 PRO 356 HB2 -0.28 -0.00 0.00 -0.04 2.28 1.95 3hkfA1 PRO 356 HB3 -0.26 -0.04 0.05 -0.04 2.02 1.73 3hkfA1 PRO 356 HG2 -0.98 0.00 -0.01 -0.04 2.03 1.00 3hkfA1 PRO 356 HG3 -0.63 0.03 -0.08 -0.04 2.03 1.31 3hkfA1 PRO 356 HD2 -1.78 0.08 0.11 -0.04 3.68 2.04 3hkfA1 PRO 356 HD3 -1.63 0.10 0.14 -0.04 3.65 2.22 3hkfA1 PRO 357 HA -0.03 0.12 0.51 -0.51 4.44 4.53 3hkfA1 PRO 357 HB2 -0.04 -0.12 0.03 -0.04 2.28 2.11 3hkfA1 PRO 357 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 3hkfA1 PRO 357 HG2 -0.05 0.04 0.06 -0.04 2.03 2.03 3hkfA1 PRO 357 HG3 -0.05 0.12 0.06 -0.04 2.03 2.13 3hkfA1 PRO 357 HD2 -0.09 -0.01 0.20 -0.04 3.68 3.73 3hkfA1 PRO 357 HD3 -0.13 0.26 0.21 -0.04 3.65 3.95 3hkfA1 LYS 358 H 0.00 0.17 0.19 -0.55 8.42 8.23 3hkfA1 LYS 358 HA 0.03 0.12 0.38 -0.75 4.32 4.10 3hkfA1 LYS 358 HB2 0.02 0.04 0.19 -0.04 1.87 2.08 3hkfA1 LYS 358 HB3 0.01 -0.04 0.12 -0.04 1.79 1.83 3hkfA1 LYS 358 HG2 0.02 0.00 -0.06 -0.04 1.46 1.39 3hkfA1 LYS 358 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 3hkfA1 LYS 358 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 3hkfA1 LYS 358 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3hkfA1 LYS 358 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 3hkfA1 LYS 358 HE3 0.02 0.01 0.01 -0.04 2.99 3.00 3hkfA1 GLU 359 H -0.01 0.06 -0.24 -0.55 8.60 7.87 3hkfA1 GLU 359 HA 0.00 0.12 0.39 -0.75 4.29 4.05 3hkfA1 GLU 359 HB2 -0.01 -0.00 -0.01 -0.04 2.09 2.02 3hkfA1 GLU 359 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 3hkfA1 GLU 359 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 3hkfA1 GLU 359 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.31 3hkfA1 GLN 360 H -0.02 0.58 -0.36 -0.55 8.47 8.12 3hkfA1 GLN 360 HA -0.03 0.19 0.81 -0.75 4.36 4.58 3hkfA1 GLN 360 HB2 -0.05 -0.03 0.03 -0.04 2.15 2.05 3hkfA1 GLN 360 HB3 -0.07 0.09 0.07 -0.04 2.02 2.06 3hkfA1 GLN 360 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.25 3hkfA1 GLN 360 HG3 -0.05 0.02 0.09 -0.04 2.39 2.41 3hkfA1 GLN 360 HE21 -0.11 -0.01 -0.11 -0.04 6.97 6.70 3hkfA1 GLN 360 HE22 -0.07 0.17 0.06 -0.04 7.69 7.80 3hkfA1 MET 361 H -0.00 0.37 -0.09 -0.55 8.47 8.20 3hkfA1 MET 361 HA 0.02 -0.00 0.30 -0.75 4.52 4.09 3hkfA1 MET 361 HB2 0.04 0.12 0.08 -0.04 2.15 2.35 3hkfA1 MET 361 HB3 0.08 -0.03 0.06 -0.04 2.03 2.10 3hkfA1 MET 361 HG2 0.02 0.12 -0.04 -0.04 2.63 2.69 3hkfA1 MET 361 HG3 0.08 -0.01 0.02 -0.04 2.56 2.61 3hkfA1 MET 361 HE3 0.18 -0.02 0.01 -0.04 2.10 2.24 3hkfA1 ALA 362 H 0.01 0.08 -0.81 -0.55 8.40 7.13 3hkfA1 ALA 362 HA 0.02 0.05 0.38 -0.75 4.34 4.03 3hkfA1 ALA 362 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 3hkfA1 LYS 363 H -0.00 0.66 -0.31 -0.55 8.42 8.20 3hkfA1 LYS 363 HA -0.00 0.17 0.85 -0.75 4.32 4.58 3hkfA1 LYS 363 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 3hkfA1 LYS 363 HB3 -0.02 0.08 0.00 -0.04 1.79 1.81 3hkfA1 LYS 363 HG2 -0.02 -0.31 0.03 -0.04 1.46 1.12 3hkfA1 LYS 363 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 3hkfA1 LYS 363 HD2 -0.03 0.21 0.03 -0.04 1.69 1.86 3hkfA1 LYS 363 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.55 3hkfA1 LYS 363 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 3hkfA1 LYS 363 HE3 -0.03 0.01 0.01 -0.04 2.99 2.95 3hkfA1 ASP 364 H -0.01 0.18 0.05 -0.55 8.40 8.07 3hkfA1 ASP 364 HA 0.01 0.13 0.82 -0.75 4.63 4.84 3hkfA1 ASP 364 HB2 -0.00 0.01 0.19 -0.04 2.71 2.87 3hkfA1 ASP 364 HB3 0.00 -0.03 0.21 -0.04 2.70 2.84 3hkfA1 LYS 365 H -0.02 0.29 -0.50 -0.55 8.42 7.65 3hkfA1 LYS 365 HA -0.03 -0.10 0.37 -0.75 4.32 3.81 3hkfA1 LYS 365 HB2 -0.03 0.28 0.42 -0.04 1.87 2.50 3hkfA1 LYS 365 HB3 -0.04 -0.05 -0.05 -0.04 1.79 1.62 3hkfA1 LYS 365 HG2 -0.07 0.09 -0.25 -0.04 1.46 1.19 3hkfA1 LYS 365 HG3 -0.05 -0.05 -0.03 -0.04 1.46 1.29 3hkfA1 LYS 365 HD2 -0.05 -0.00 -0.06 -0.04 1.69 1.53 3hkfA1 LYS 365 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 3hkfA1 LYS 365 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.85 3hkfA1 LYS 365 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 3hkfA1 VAL 366 H -0.07 0.51 0.21 -0.55 8.24 8.33 3hkfA1 VAL 366 HA -0.11 0.26 0.98 -0.75 4.13 4.51 3hkfA1 VAL 366 HB -0.08 -0.02 -0.02 -0.04 2.12 1.97 3hkfA1 VAL 366 HG13 -0.30 0.04 -0.15 -0.04 0.97 0.52 3hkfA1 VAL 366 HG23 -0.17 -0.03 0.00 -0.04 0.95 0.70 3hkfA1 SER 367 H -0.24 0.19 0.14 -0.55 8.46 8.01 3hkfA1 SER 367 HA -0.29 0.25 1.03 -0.75 4.49 4.73 3hkfA1 SER 367 HB2 -0.15 -0.05 -0.02 -0.04 3.95 3.69 3hkfA1 SER 367 HB3 -0.17 0.06 -0.17 -0.04 3.93 3.62 3hkfA1 LEU 368 H -0.47 0.82 0.35 -0.55 8.37 8.52 3hkfA1 LEU 368 HA -0.38 0.19 0.78 -0.75 4.35 4.19 3hkfA1 LEU 368 HB2 -0.86 -0.07 -0.00 -0.04 1.64 0.67 3hkfA1 LEU 368 HB3 -0.26 0.03 0.02 -0.04 1.64 1.39 3hkfA1 LEU 368 HG -0.75 -0.03 -0.09 -0.04 1.64 0.73 3hkfA1 LEU 368 HD13 -0.71 -0.00 -0.11 -0.04 0.93 0.07 3hkfA1 LEU 368 HD23 -0.33 -0.00 -0.12 -0.04 0.89 0.40 3hkfA1 THR 369 H -0.00 0.70 0.35 -0.55 8.28 8.78 3hkfA1 THR 369 HA 0.18 0.36 1.25 -0.75 4.39 5.43 3hkfA1 THR 369 HB 0.09 -0.01 0.06 -0.04 4.32 4.43 3hkfA1 THR 369 HG23 0.28 -0.03 -0.29 -0.04 1.22 1.14 3hkfA1 CYS 370 H 0.45 0.61 0.35 -0.55 8.50 9.36 3hkfA1 CYS 370 HA 0.16 0.27 1.06 -0.75 4.58 5.33 3hkfA1 CYS 370 HB2 -0.00 -0.02 -0.04 -0.04 2.97 2.86 3hkfA1 CYS 370 HB3 0.10 -0.08 0.12 -0.04 2.97 3.07 3hkfA1 MET 371 H 0.09 0.66 0.18 -0.55 8.47 8.86 3hkfA1 MET 371 HA -0.27 0.19 1.03 -0.75 4.52 4.71 3hkfA1 MET 371 HB2 -0.01 -0.03 -0.11 -0.04 2.15 1.97 3hkfA1 MET 371 HB3 0.12 -0.02 0.08 -0.04 2.03 2.16 3hkfA1 MET 371 HG2 -0.02 -0.00 -0.26 -0.04 2.63 2.30 3hkfA1 MET 371 HG3 -0.66 0.01 -0.11 -0.04 2.56 1.76 3hkfA1 MET 371 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 3hkfA1 ILE 372 H -0.06 0.74 0.34 -0.55 8.25 8.71 3hkfA1 ILE 372 HA -0.02 0.41 1.05 -0.75 4.18 4.87 3hkfA1 ILE 372 HB 0.10 -0.02 0.09 -0.04 1.89 2.01 3hkfA1 ILE 372 HG12 -0.15 0.01 -0.20 -0.04 1.49 1.11 3hkfA1 ILE 372 HG13 -0.11 0.01 -0.26 -0.04 1.21 0.81 3hkfA1 ILE 372 HG23 -0.03 0.00 -0.28 -0.04 0.93 0.58 3hkfA1 ILE 372 HD13 -0.06 -0.03 -0.33 -0.04 0.88 0.41 3hkfA1 THR 373 H 0.07 0.60 0.39 -0.55 8.28 8.80 3hkfA1 THR 373 HA 0.18 0.25 1.31 -0.75 4.39 5.39 3hkfA1 THR 373 HB 0.07 -0.07 0.09 -0.04 4.32 4.37 3hkfA1 THR 373 HG23 0.08 0.05 -0.22 -0.04 1.22 1.09 3hkfA1 ASP 374 H 0.06 0.11 0.16 -0.55 8.40 8.19 3hkfA1 ASP 374 HA 0.04 -0.06 0.33 -0.75 4.63 4.19 3hkfA1 ASP 374 HB2 0.08 0.12 -0.12 -0.04 2.71 2.74 3hkfA1 ASP 374 HB3 0.07 0.04 0.18 -0.04 2.70 2.95 3hkfA1 PHE 375 H -0.12 0.28 -0.18 -0.55 8.34 7.76 3hkfA1 PHE 375 HA 0.02 0.31 0.45 -0.75 4.62 4.64 3hkfA1 PHE 375 HB2 -0.71 0.07 -0.04 -0.04 3.15 2.43 3hkfA1 PHE 375 HB3 -0.27 -0.07 -0.20 -0.04 3.06 2.48 3hkfA1 PHE 375 HD2 -0.05 0.12 -0.41 -0.04 7.28 6.90 3hkfA1 PHE 375 HE2 -0.04 0.03 -0.23 -0.04 7.38 7.10 3hkfA1 PHE 375 HZ 0.00 0.01 -0.28 -0.04 7.32 7.00 3hkfA1 PHE 376 H 0.45 0.51 0.20 -0.55 8.34 8.95 3hkfA1 PHE 376 HA 0.28 -0.05 0.38 -0.75 4.62 4.47 3hkfA1 PHE 376 HB2 0.17 0.04 -0.29 -0.04 3.15 3.03 3hkfA1 PHE 376 HB3 0.17 0.00 -0.03 -0.04 3.06 3.16 3hkfA1 PHE 376 HD2 0.20 0.12 -0.26 -0.04 7.28 7.30 3hkfA1 PHE 376 HE2 0.14 -0.01 -0.27 -0.04 7.38 7.20 3hkfA1 PHE 376 HZ 0.10 0.09 -0.19 -0.04 7.32 7.28 3hkfA1 PRO 377 HA -1.38 0.14 0.27 -0.51 4.44 2.96 3hkfA1 PRO 377 HB2 -0.30 -0.14 0.16 -0.04 2.28 1.95 3hkfA1 PRO 377 HB3 -0.52 0.23 0.07 -0.04 2.02 1.76 3hkfA1 PRO 377 HG2 -0.07 -0.09 -0.02 -0.04 2.03 1.81 3hkfA1 PRO 377 HG3 -0.07 0.10 0.12 -0.04 2.03 2.14 3hkfA1 PRO 377 HD2 0.00 0.06 0.41 -0.04 3.68 4.11 3hkfA1 PRO 377 HD3 0.05 0.20 0.18 -0.04 3.65 4.04 3hkfA1 GLU 378 H -0.51 0.14 0.08 -0.55 8.60 7.76 3hkfA1 GLU 378 HA -0.06 0.14 0.22 -0.75 4.29 3.83 3hkfA1 GLU 378 HB2 -0.22 0.02 -0.03 -0.04 2.09 1.81 3hkfA1 GLU 378 HB3 -0.81 0.02 0.02 -0.04 1.99 1.18 3hkfA1 GLU 378 HG2 -0.40 0.05 0.00 -0.04 2.34 1.95 3hkfA1 GLU 378 HG3 -1.47 0.02 0.02 -0.04 2.34 0.87 3hkfA1 ASP 379 H -0.02 0.01 -0.39 -0.55 8.40 7.45 3hkfA1 ASP 379 HA -0.00 0.06 0.49 -0.75 4.63 4.42 3hkfA1 ASP 379 HB2 0.00 -0.00 0.10 -0.04 2.71 2.76 3hkfA1 ASP 379 HB3 -0.02 0.00 0.01 -0.04 2.70 2.65 3hkfA1 ILE 380 H -0.03 0.25 0.31 -0.55 8.25 8.23 3hkfA1 ILE 380 HA -0.04 0.23 0.70 -0.75 4.18 4.31 3hkfA1 ILE 380 HB -0.36 0.09 -0.44 -0.04 1.89 1.13 3hkfA1 ILE 380 HG12 -0.23 -0.05 -0.20 -0.04 1.49 0.97 3hkfA1 ILE 380 HG13 -0.15 0.24 0.06 -0.04 1.21 1.31 3hkfA1 ILE 380 HG23 -0.18 -0.00 -0.18 -0.04 0.93 0.52 3hkfA1 ILE 380 HD13 -0.88 -0.02 -0.21 -0.04 0.88 -0.27 3hkfA1 THR 381 H -0.08 0.52 0.28 -0.55 8.28 8.45 3hkfA1 THR 381 HA -0.03 0.19 0.98 -0.75 4.39 4.77 3hkfA1 THR 381 HB -0.04 0.00 0.10 -0.04 4.32 4.35 3hkfA1 THR 381 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.04 3hkfA1 VAL 382 H -0.02 0.26 0.13 -0.55 8.24 8.06 3hkfA1 VAL 382 HA -0.17 0.33 0.98 -0.75 4.13 4.51 3hkfA1 VAL 382 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 3hkfA1 VAL 382 HG13 -0.23 -0.00 -0.25 -0.04 0.97 0.44 3hkfA1 VAL 382 HG23 -0.11 -0.00 -0.28 -0.04 0.95 0.52 3hkfA1 GLU 383 H -0.27 0.68 0.28 -0.55 8.60 8.74 3hkfA1 GLU 383 HA -0.63 0.13 0.74 -0.75 4.29 3.78 3hkfA1 GLU 383 HB2 0.00 0.04 0.04 -0.04 2.09 2.13 3hkfA1 GLU 383 HB3 0.04 0.03 -0.02 -0.04 1.99 2.00 3hkfA1 GLU 383 HG2 -0.06 0.01 -0.18 -0.04 2.34 2.06 3hkfA1 GLU 383 HG3 -0.05 -0.02 -0.11 -0.04 2.34 2.12 3hkfA1 TRP 384 H -0.15 0.21 0.16 -0.55 7.97 7.65 3hkfA1 TRP 384 HA -0.04 0.38 1.19 -0.75 4.62 5.39 3hkfA1 TRP 384 HB2 0.00 -0.03 -0.02 -0.04 3.23 3.14 3hkfA1 TRP 384 HB3 0.13 0.01 -0.13 -0.04 3.23 3.20 3hkfA1 TRP 384 HD1 -0.73 -0.02 -0.31 -0.04 7.22 6.12 3hkfA1 TRP 384 HE1 -0.06 -0.05 -0.37 -0.04 10.20 9.67 3hkfA1 TRP 384 HE3 0.20 -0.00 -0.24 -0.04 7.59 7.51 3hkfA1 TRP 384 HZ2 0.00 -0.01 -0.25 -0.04 7.44 7.14 3hkfA1 TRP 384 HZ3 0.15 -0.00 -0.34 -0.04 7.13 6.90 3hkfA1 TRP 384 HH2 0.02 0.02 -0.39 -0.04 7.19 6.80 3hkfA1 GLN 385 H 0.29 0.60 0.26 -0.55 8.47 9.07 3hkfA1 GLN 385 HA 0.25 0.30 0.86 -0.75 4.36 5.02 3hkfA1 GLN 385 HB2 0.09 -0.06 -0.08 -0.04 2.15 2.07 3hkfA1 GLN 385 HB3 0.10 0.02 -0.43 -0.04 2.02 1.67 3hkfA1 GLN 385 HG2 0.10 0.04 -0.42 -0.04 2.40 2.08 3hkfA1 GLN 385 HG3 0.09 -0.08 -0.74 -0.04 2.39 1.62 3hkfA1 GLN 385 HE21 0.04 -0.02 -0.16 -0.04 6.97 6.79 3hkfA1 GLN 385 HE22 0.04 0.05 -0.22 -0.04 7.69 7.52 3hkfA1 TRP 386 H 0.39 0.53 0.04 -0.55 7.97 8.37 3hkfA1 TRP 386 HA -0.18 0.14 0.61 -0.75 4.62 4.44 3hkfA1 TRP 386 HB2 0.12 -0.02 0.08 -0.04 3.23 3.37 3hkfA1 TRP 386 HB3 0.04 0.04 0.22 -0.04 3.23 3.48 3hkfA1 TRP 386 HD1 -0.28 0.05 -0.08 -0.04 7.22 6.86 3hkfA1 TRP 386 HE1 0.04 -0.03 -0.02 -0.04 10.20 10.15 3hkfA1 TRP 386 HE3 0.01 -0.00 0.06 -0.04 7.59 7.61 3hkfA1 TRP 386 HZ2 0.02 -0.02 0.02 -0.04 7.44 7.42 3hkfA1 TRP 386 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 3hkfA1 TRP 386 HH2 0.01 0.00 0.01 -0.04 7.19 7.17 3hkfA1 ASN 387 H -0.38 1.23 0.31 -0.55 8.53 9.14 3hkfA1 ASN 387 HA -0.32 -0.06 0.41 -0.75 4.76 4.03 3hkfA1 ASN 387 HB2 -0.43 0.17 0.28 -0.04 2.88 2.86 3hkfA1 ASN 387 HB3 -0.33 -0.00 0.12 -0.04 2.79 2.54 3hkfA1 ASN 387 HD21 -0.66 -0.04 0.14 -0.04 7.03 6.42 3hkfA1 ASN 387 HD22 -0.45 0.02 0.16 -0.04 7.74 7.43 3hkfA1 GLY 388 H -0.05 0.18 0.35 -0.55 8.43 8.36 3hkfA1 GLY 388 HA2 0.01 0.14 0.51 -0.51 4.01 4.16 3hkfA1 GLY 388 HA3 -0.02 -0.03 0.24 -0.51 4.01 3.70 3hkfA1 GLN 389 H 0.12 0.43 0.24 -0.55 8.47 8.71 3hkfA1 GLN 389 HA 0.10 0.18 0.86 -0.75 4.36 4.75 3hkfA1 GLN 389 HB2 0.15 -0.08 0.08 -0.04 2.15 2.26 3hkfA1 GLN 389 HB3 0.32 0.05 0.19 -0.04 2.02 2.54 3hkfA1 GLN 389 HG2 0.17 -0.05 0.05 -0.04 2.40 2.52 3hkfA1 GLN 389 HG3 0.13 0.10 0.11 -0.04 2.39 2.69 3hkfA1 GLN 389 HE21 0.06 -0.02 0.02 -0.04 6.97 6.99 3hkfA1 GLN 389 HE22 0.11 -0.02 0.02 -0.04 7.69 7.76 3hkfA1 PRO 390 HA 0.16 0.16 0.46 -0.51 4.44 4.72 3hkfA1 PRO 390 HB2 0.10 -0.03 0.00 -0.04 2.28 2.31 3hkfA1 PRO 390 HB3 0.12 0.03 0.09 -0.04 2.02 2.21 3hkfA1 PRO 390 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 3hkfA1 PRO 390 HG3 0.08 0.07 0.06 -0.04 2.03 2.19 3hkfA1 PRO 390 HD2 0.09 0.07 0.22 -0.04 3.68 4.02 3hkfA1 PRO 390 HD3 0.08 0.21 0.19 -0.04 3.65 4.09 3hkfA1 ALA 391 H 0.25 0.32 0.19 -0.55 8.40 8.61 3hkfA1 ALA 391 HA 0.15 0.05 0.64 -0.75 4.34 4.42 3hkfA1 ALA 391 HB3 0.34 0.02 -0.07 -0.04 1.41 1.65 3hkfA1 GLU 392 H 0.06 0.16 0.13 -0.55 8.60 8.40 3hkfA1 GLU 392 HA -0.03 0.24 0.93 -0.75 4.29 4.68 3hkfA1 GLU 392 HB2 -0.06 0.04 0.17 -0.04 2.09 2.21 3hkfA1 GLU 392 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 3hkfA1 GLU 392 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 3hkfA1 GLU 392 HG3 -0.05 0.03 -0.20 -0.04 2.34 2.08 3hkfA1 ASN 393 H 0.05 0.02 -0.07 -0.55 8.53 7.99 3hkfA1 ASN 393 HA -0.07 0.19 0.73 -0.75 4.76 4.86 3hkfA1 ASN 393 HB2 -0.05 -0.04 0.11 -0.04 2.88 2.86 3hkfA1 ASN 393 HB3 -0.02 0.05 0.24 -0.04 2.79 3.01 3hkfA1 ASN 393 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.90 3hkfA1 ASN 393 HD22 -0.06 0.03 0.04 -0.04 7.74 7.71 3hkfA1 TYR 394 H -0.25 0.49 -0.22 -0.55 8.29 7.76 3hkfA1 TYR 394 HA -0.09 0.26 0.79 -0.75 4.56 4.77 3hkfA1 TYR 394 HB2 0.01 0.01 -0.14 -0.04 3.06 2.90 3hkfA1 TYR 394 HB3 -0.06 -0.05 -0.28 -0.04 2.98 2.56 3hkfA1 TYR 394 HD2 0.19 -0.02 -0.41 -0.04 7.15 6.88 3hkfA1 TYR 394 HE2 0.13 0.07 0.09 -0.04 6.85 7.10 3hkfA1 LYS 395 H 0.20 0.50 0.27 -0.55 8.42 8.84 3hkfA1 LYS 395 HA 0.08 0.17 0.92 -0.75 4.32 4.73 3hkfA1 LYS 395 HB2 0.06 -0.04 0.10 -0.04 1.87 1.94 3hkfA1 LYS 395 HB3 0.05 0.05 -0.01 -0.04 1.79 1.84 3hkfA1 LYS 395 HG2 -0.03 -0.05 -0.50 -0.04 1.46 0.84 3hkfA1 LYS 395 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.30 3hkfA1 LYS 395 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.69 3hkfA1 LYS 395 HD3 -0.07 0.16 0.17 -0.04 1.68 1.89 3hkfA1 LYS 395 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 3hkfA1 LYS 395 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.85 3hkfA1 ASN 396 H 0.17 0.20 0.18 -0.55 8.53 8.54 3hkfA1 ASN 396 HA 0.22 0.21 1.12 -0.75 4.76 5.55 3hkfA1 ASN 396 HB2 0.15 -0.04 0.12 -0.04 2.88 3.07 3hkfA1 ASN 396 HB3 0.14 0.14 0.03 -0.04 2.79 3.06 3hkfA1 ASN 396 HD21 0.24 0.47 0.12 -0.04 7.03 7.82 3hkfA1 ASN 396 HD22 0.20 -0.05 0.07 -0.04 7.74 7.93 3hkfA1 THR 397 H 0.18 0.52 0.34 -0.55 8.28 8.78 3hkfA1 THR 397 HA 0.08 0.06 0.67 -0.75 4.39 4.45 3hkfA1 THR 397 HB 0.09 0.05 0.12 -0.04 4.32 4.53 3hkfA1 THR 397 HG23 0.12 0.01 0.03 -0.04 1.22 1.35 3hkfA1 GLN 398 H 0.05 0.05 0.17 -0.55 8.47 8.19 3hkfA1 GLN 398 HA 0.06 0.09 0.52 -0.75 4.36 4.28 3hkfA1 GLN 398 HB2 0.03 -0.08 0.14 -0.04 2.15 2.21 3hkfA1 GLN 398 HB3 0.04 0.12 0.02 -0.04 2.02 2.16 3hkfA1 GLN 398 HG2 0.04 -0.04 0.10 -0.04 2.40 2.45 3hkfA1 GLN 398 HG3 0.04 -0.02 0.07 -0.04 2.39 2.44 3hkfA1 GLN 398 HE21 0.03 -0.01 0.02 -0.04 6.97 6.98 3hkfA1 GLN 398 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.67 3hkfA1 PRO 399 HA 0.03 0.28 0.53 -0.51 4.44 4.76 3hkfA1 PRO 399 HB2 0.02 -0.07 0.04 -0.04 2.28 2.24 3hkfA1 PRO 399 HB3 0.20 0.01 0.03 -0.04 2.02 2.22 3hkfA1 PRO 399 HG2 0.09 0.14 0.13 -0.04 2.03 2.36 3hkfA1 PRO 399 HG3 0.19 0.03 0.07 -0.04 2.03 2.28 3hkfA1 PRO 399 HD2 0.05 0.04 0.22 -0.04 3.68 3.95 3hkfA1 PRO 399 HD3 0.07 0.12 0.29 -0.04 3.65 4.08 3hkfA1 ILE 400 H -0.38 0.45 0.41 -0.55 8.25 8.18 3hkfA1 ILE 400 HA -0.07 0.20 0.99 -0.75 4.18 4.54 3hkfA1 ILE 400 HB -1.43 -0.09 0.01 -0.04 1.89 0.34 3hkfA1 ILE 400 HG12 -0.33 0.19 -0.16 -0.04 1.49 1.15 3hkfA1 ILE 400 HG13 -0.33 -0.08 -0.05 -0.04 1.21 0.71 3hkfA1 ILE 400 HG23 -0.06 0.03 -0.09 -0.04 0.93 0.77 3hkfA1 ILE 400 HD13 -0.05 0.00 -0.03 -0.04 0.88 0.77 3hkfA1 MET 401 H -0.13 0.14 0.14 -0.55 8.47 8.08 3hkfA1 MET 401 HA -0.72 0.25 0.79 -0.75 4.52 4.08 3hkfA1 MET 401 HB2 -0.66 -0.04 0.05 -0.04 2.15 1.46 3hkfA1 MET 401 HB3 -0.20 -0.08 0.16 -0.04 2.03 1.87 3hkfA1 MET 401 HG2 -0.20 0.28 -0.20 -0.04 2.63 2.47 3hkfA1 MET 401 HG3 -0.51 0.17 -0.13 -0.04 2.56 2.04 3hkfA1 MET 401 HE3 -0.07 0.02 -0.01 -0.04 2.10 1.99 3hkfA1 ASP 402 H -0.10 0.42 0.12 -0.55 8.40 8.30 3hkfA1 ASP 402 HA 0.13 0.11 0.50 -0.75 4.63 4.61 3hkfA1 ASP 402 HB2 0.05 0.03 -0.06 -0.04 2.71 2.69 3hkfA1 ASP 402 HB3 0.03 -0.18 0.05 -0.04 2.70 2.56 3hkfA1 THR 403 H 0.02 0.10 0.12 -0.55 8.28 7.98 3hkfA1 THR 403 HA -0.01 0.14 0.37 -0.75 4.39 4.14 3hkfA1 THR 403 HB -0.01 0.05 -0.03 -0.04 4.32 4.29 3hkfA1 THR 403 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 3hkfA1 ASP 404 H -0.01 0.01 -0.17 -0.55 8.40 7.68 3hkfA1 ASP 404 HA -0.02 0.14 0.38 -0.75 4.63 4.38 3hkfA1 ASP 404 HB2 -0.02 0.07 0.13 -0.04 2.71 2.86 3hkfA1 ASP 404 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.70 3hkfA1 GLY 405 H -0.06 0.42 -0.60 -0.55 8.43 7.65 3hkfA1 GLY 405 HA2 -0.06 0.03 0.29 -0.51 4.01 3.76 3hkfA1 GLY 405 HA3 -0.05 0.15 0.67 -0.51 4.01 4.26 3hkfA1 SER 406 H -0.03 -0.10 -0.45 -0.55 8.46 7.34 3hkfA1 SER 406 HA 0.25 0.27 0.54 -0.75 4.49 4.80 3hkfA1 SER 406 HB2 0.08 0.10 -0.15 -0.04 3.95 3.93 3hkfA1 SER 406 HB3 0.05 0.04 -0.10 -0.04 3.93 3.87 3hkfA1 TYR 407 H -0.10 0.56 0.22 -0.55 8.29 8.42 3hkfA1 TYR 407 HA -0.17 0.23 1.09 -0.75 4.56 4.95 3hkfA1 TYR 407 HB2 -1.14 0.02 -0.16 -0.04 3.06 1.75 3hkfA1 TYR 407 HB3 -0.50 -0.01 -0.02 -0.04 2.98 2.40 3hkfA1 TYR 407 HD2 -0.08 0.05 -0.40 -0.04 7.15 6.68 3hkfA1 TYR 407 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 3hkfA1 PHE 408 H -0.23 0.51 0.41 -0.55 8.34 8.47 3hkfA1 PHE 408 HA -0.02 0.34 1.01 -0.75 4.62 5.20 3hkfA1 PHE 408 HB2 -0.00 0.07 0.10 -0.04 3.15 3.28 3hkfA1 PHE 408 HB3 -0.02 -0.14 -0.09 -0.04 3.06 2.77 3hkfA1 PHE 408 HD2 0.13 -0.02 -0.24 -0.04 7.28 7.11 3hkfA1 PHE 408 HE2 0.19 -0.00 -0.16 -0.04 7.38 7.36 3hkfA1 PHE 408 HZ 0.09 0.00 -0.09 -0.04 7.32 7.29 3hkfA1 VAL 409 H 0.33 0.66 0.38 -0.55 8.24 9.06 3hkfA1 VAL 409 HA 0.23 0.13 0.59 -0.75 4.13 4.32 3hkfA1 VAL 409 HB 0.25 -0.06 -0.07 -0.04 2.12 2.20 3hkfA1 VAL 409 HG13 0.15 0.04 -0.14 -0.04 0.97 0.98 3hkfA1 VAL 409 HG23 0.31 0.01 -0.25 -0.04 0.95 0.98 3hkfA1 TYR 410 H 0.39 0.21 0.21 -0.55 8.29 8.55 3hkfA1 TYR 410 HA 0.19 0.35 1.13 -0.75 4.56 5.47 3hkfA1 TYR 410 HB2 0.16 -0.05 0.08 -0.04 3.06 3.22 3hkfA1 TYR 410 HB3 0.14 0.03 -0.04 -0.04 2.98 3.08 3hkfA1 TYR 410 HD2 0.27 -0.02 -0.17 -0.04 7.15 7.19 3hkfA1 TYR 410 HE2 0.01 -0.00 -0.12 -0.04 6.85 6.69 3hkfA1 SER 411 H 0.29 0.57 0.36 -0.55 8.46 9.14 3hkfA1 SER 411 HA 0.28 0.30 1.13 -0.75 4.49 5.46 3hkfA1 SER 411 HB2 0.19 0.01 -0.11 -0.04 3.95 4.00 3hkfA1 SER 411 HB3 0.43 -0.08 0.07 -0.04 3.93 4.31 3hkfA1 LYS 412 H 0.20 0.73 0.31 -0.55 8.42 9.10 3hkfA1 LYS 412 HA 0.01 0.33 1.15 -0.75 4.32 5.05 3hkfA1 LYS 412 HB2 0.06 -0.03 -0.09 -0.04 1.87 1.77 3hkfA1 LYS 412 HB3 0.03 -0.04 0.14 -0.04 1.79 1.87 3hkfA1 LYS 412 HG2 -0.10 -0.03 -0.32 -0.04 1.46 0.97 3hkfA1 LYS 412 HG3 -0.07 0.08 -0.15 -0.04 1.46 1.28 3hkfA1 LYS 412 HD2 -0.05 -0.00 -0.13 -0.04 1.69 1.47 3hkfA1 LYS 412 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 3hkfA1 LYS 412 HE2 -0.07 0.00 -0.15 -0.04 2.99 2.73 3hkfA1 LYS 412 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.80 3hkfA1 LEU 413 H -0.52 0.79 0.28 -0.55 8.37 8.38 3hkfA1 LEU 413 HA -0.36 0.20 1.06 -0.75 4.35 4.50 3hkfA1 LEU 413 HB2 -2.39 -0.04 -0.09 -0.04 1.64 -0.92 3hkfA1 LEU 413 HB3 -1.67 -0.04 0.07 -0.04 1.64 -0.05 3hkfA1 LEU 413 HG -0.49 0.00 -0.38 -0.04 1.64 0.73 3hkfA1 LEU 413 HD13 -0.11 0.02 0.02 -0.04 0.93 0.82 3hkfA1 LEU 413 HD23 -0.15 -0.03 -0.17 -0.04 0.89 0.51 3hkfA1 ASN 414 H -0.18 0.42 0.26 -0.55 8.53 8.49 3hkfA1 ASN 414 HA -0.21 0.23 0.94 -0.75 4.76 4.97 3hkfA1 ASN 414 HB2 -0.10 0.00 0.09 -0.04 2.88 2.83 3hkfA1 ASN 414 HB3 -0.10 -0.03 -0.01 -0.04 2.79 2.61 3hkfA1 ASN 414 HD21 -0.06 -0.01 -0.11 -0.04 7.03 6.80 3hkfA1 ASN 414 HD22 -0.07 0.00 -0.08 -0.04 7.74 7.55 3hkfA1 VAL 415 H -0.16 0.62 0.17 -0.55 8.24 8.32 3hkfA1 VAL 415 HA -0.07 0.09 0.70 -0.75 4.13 4.09 3hkfA1 VAL 415 HB 0.01 0.04 -0.09 -0.04 2.12 2.04 3hkfA1 VAL 415 HG13 -0.37 0.00 -0.37 -0.04 0.97 0.20 3hkfA1 VAL 415 HG23 -0.23 -0.02 -0.10 -0.04 0.95 0.56 3hkfA1 GLN 416 H -0.03 0.15 0.07 -0.55 8.47 8.10 3hkfA1 GLN 416 HA -0.02 -0.04 0.38 -0.75 4.36 3.93 3hkfA1 GLN 416 HB2 -0.01 0.07 0.02 -0.04 2.15 2.20 3hkfA1 GLN 416 HB3 -0.02 0.01 0.13 -0.04 2.02 2.09 3hkfA1 GLN 416 HG2 -0.01 -0.02 0.08 -0.04 2.40 2.41 3hkfA1 GLN 416 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.34 3hkfA1 GLN 416 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 3hkfA1 GLN 416 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.63 3hkfA1 LYS 417 H 0.00 -0.04 0.06 -0.55 8.42 7.89 3hkfA1 LYS 417 HA 0.05 0.05 0.28 -0.75 4.32 3.95 3hkfA1 LYS 417 HB2 0.03 -0.08 0.15 -0.04 1.87 1.92 3hkfA1 LYS 417 HB3 0.04 0.02 0.00 -0.04 1.79 1.81 3hkfA1 LYS 417 HG2 0.04 0.08 0.11 -0.04 1.46 1.64 3hkfA1 LYS 417 HG3 0.06 -0.30 0.18 -0.04 1.46 1.37 3hkfA1 LYS 417 HD2 0.07 -0.11 0.06 -0.04 1.69 1.66 3hkfA1 LYS 417 HD3 0.05 0.38 0.14 -0.04 1.68 2.21 3hkfA1 LYS 417 HE2 0.08 -0.00 0.03 -0.04 2.99 3.06 3hkfA1 LYS 417 HE3 0.12 -0.01 -0.06 -0.04 2.99 3.00 3hkfA1 SER 418 H 0.07 0.08 0.11 -0.55 8.46 8.17 3hkfA1 SER 418 HA 0.09 0.00 0.37 -0.75 4.49 4.19 3hkfA1 SER 418 HB2 0.12 -0.25 0.14 -0.04 3.95 3.92 3hkfA1 SER 418 HB3 0.09 0.07 0.11 -0.04 3.93 4.15 3hkfA1 ASN 419 H 0.18 0.07 0.11 -0.55 8.53 8.35 3hkfA1 ASN 419 HA 0.27 -0.01 0.33 -0.75 4.76 4.59 3hkfA1 ASN 419 HB2 0.37 -0.05 0.02 -0.04 2.88 3.18 3hkfA1 ASN 419 HB3 0.72 -0.01 -0.04 -0.04 2.79 3.41 3hkfA1 ASN 419 HD21 0.14 -0.03 0.02 -0.04 7.03 7.11 3hkfA1 ASN 419 HD22 0.49 -0.01 -0.01 -0.04 7.74 8.17 3hkfA1 TRP 420 H 0.38 0.18 -0.20 -0.55 7.97 7.79 3hkfA1 TRP 420 HA 0.15 0.00 0.22 -0.75 4.62 4.24 3hkfA1 TRP 420 HB2 -0.06 -0.01 -0.00 -0.04 3.23 3.12 3hkfA1 TRP 420 HB3 0.02 0.00 0.01 -0.04 3.23 3.22 3hkfA1 TRP 420 HD1 0.01 -0.00 -0.02 -0.04 7.22 7.16 3hkfA1 TRP 420 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 3hkfA1 TRP 420 HE3 0.01 0.05 -0.08 -0.04 7.59 7.53 3hkfA1 TRP 420 HZ2 0.04 0.04 -0.00 -0.04 7.44 7.48 3hkfA1 TRP 420 HZ3 0.16 -0.00 -0.37 -0.04 7.13 6.88 3hkfA1 TRP 420 HH2 0.08 0.02 -0.02 -0.04 7.19 7.23 3hkfA1 GLU 421 H -0.04 0.13 -0.01 -0.55 8.60 8.13 3hkfA1 GLU 421 HA -0.80 -0.00 0.49 -0.75 4.29 3.23 3hkfA1 GLU 421 HB2 -0.19 -0.03 0.10 -0.04 2.09 1.93 3hkfA1 GLU 421 HB3 -0.09 0.00 0.06 -0.04 1.99 1.92 3hkfA1 GLU 421 HG2 -0.08 -0.02 0.00 -0.04 2.34 2.20 3hkfA1 GLU 421 HG3 -0.16 0.01 -0.05 -0.04 2.34 2.10 3hkfA1 ALA 422 H -0.02 0.21 -0.21 -0.55 8.40 7.84 3hkfA1 ALA 422 HA -0.05 0.13 0.89 -0.75 4.34 4.55 3hkfA1 ALA 422 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.38 3hkfA1 GLY 423 H -0.03 0.27 -0.00 -0.55 8.43 8.12 3hkfA1 GLY 423 HA2 0.03 -0.08 0.29 -0.51 4.01 3.75 3hkfA1 GLY 423 HA3 0.13 0.06 0.53 -0.51 4.01 4.22 3hkfA1 ASN 424 H 0.04 0.03 0.11 -0.55 8.53 8.17 3hkfA1 ASN 424 HA -0.32 0.03 0.41 -0.75 4.76 4.12 3hkfA1 ASN 424 HB2 -1.03 0.02 -0.02 -0.04 2.88 1.81 3hkfA1 ASN 424 HB3 -1.19 -0.03 0.09 -0.04 2.79 1.62 3hkfA1 ASN 424 HD21 -0.18 0.01 0.02 -0.04 7.03 6.83 3hkfA1 ASN 424 HD22 -0.69 0.01 0.02 -0.04 7.74 7.04 3hkfA1 THR 425 H -0.41 0.02 0.21 -0.55 8.28 7.55 3hkfA1 THR 425 HA -0.09 0.29 0.69 -0.75 4.39 4.53 3hkfA1 THR 425 HB -0.14 -0.00 0.05 -0.04 4.32 4.18 3hkfA1 THR 425 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 3hkfA1 PHE 426 H 0.30 0.70 0.38 -0.55 8.34 9.17 3hkfA1 PHE 426 HA 0.29 0.27 1.04 -0.75 4.62 5.47 3hkfA1 PHE 426 HB2 0.41 -0.00 0.12 -0.04 3.15 3.64 3hkfA1 PHE 426 HB3 0.49 -0.03 -0.06 -0.04 3.06 3.42 3hkfA1 PHE 426 HD2 0.36 0.06 -0.09 -0.04 7.28 7.57 3hkfA1 PHE 426 HE2 0.39 0.03 -0.19 -0.04 7.38 7.57 3hkfA1 PHE 426 HZ 0.44 -0.09 -0.13 -0.04 7.32 7.50 3hkfA1 THR 427 H 0.35 0.54 0.29 -0.55 8.28 8.92 3hkfA1 THR 427 HA 0.09 0.28 1.27 -0.75 4.39 5.28 3hkfA1 THR 427 HB 0.05 -0.04 0.00 -0.04 4.32 4.29 3hkfA1 THR 427 HG23 -0.05 -0.01 -0.33 -0.04 1.22 0.79 3hkfA1 CYS 428 H -0.25 0.92 0.36 -0.55 8.50 8.98 3hkfA1 CYS 428 HA -1.16 0.20 0.89 -0.75 4.58 3.75 3hkfA1 CYS 428 HB2 -1.28 -0.04 -0.04 -0.04 2.97 1.57 3hkfA1 CYS 428 HB3 -0.44 -0.01 0.15 -0.04 2.97 2.63 3hkfA1 SER 429 H -0.37 0.58 0.21 -0.55 8.46 8.33 3hkfA1 SER 429 HA -0.24 0.30 0.91 -0.75 4.49 4.70 3hkfA1 SER 429 HB2 0.00 -0.03 -0.10 -0.04 3.95 3.79 3hkfA1 SER 429 HB3 -0.08 -0.03 0.01 -0.04 3.93 3.80 3hkfA1 VAL 430 H -0.35 0.59 0.35 -0.55 8.24 8.28 3hkfA1 VAL 430 HA -0.16 0.35 1.22 -0.75 4.13 4.78 3hkfA1 VAL 430 HB -0.22 -0.03 0.01 -0.04 2.12 1.84 3hkfA1 VAL 430 HG13 -0.19 -0.01 -0.27 -0.04 0.97 0.46 3hkfA1 VAL 430 HG23 -0.24 -0.01 -0.26 -0.04 0.95 0.40 3hkfA1 LEU 431 H -0.06 0.59 0.34 -0.55 8.37 8.69 3hkfA1 LEU 431 HA 0.06 0.36 1.17 -0.75 4.35 5.19 3hkfA1 LEU 431 HB2 -0.01 -0.16 0.11 -0.04 1.64 1.54 3hkfA1 LEU 431 HB3 0.01 0.08 -0.00 -0.04 1.64 1.70 3hkfA1 LEU 431 HG 0.21 0.10 -0.08 -0.04 1.64 1.83 3hkfA1 LEU 431 HD13 0.09 -0.06 -0.33 -0.04 0.93 0.59 3hkfA1 LEU 431 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 3hkfA1 HIS 432 H 0.07 0.63 0.17 -0.55 8.41 8.73 3hkfA1 HIS 432 HA -0.10 0.16 0.71 -0.75 4.63 4.64 3hkfA1 HIS 432 HB2 -0.20 0.05 -0.30 -0.04 3.26 2.77 3hkfA1 HIS 432 HB3 -0.07 -0.07 -0.07 -0.04 3.20 2.95 3hkfA1 HIS 432 HD2 -0.27 0.12 0.09 -0.04 6.97 6.86 3hkfA1 HIS 432 HE1 0.16 0.32 -0.10 -0.04 7.75 8.09 3hkfA1 GLU 433 H -0.64 0.25 0.15 -0.55 8.60 7.80 3hkfA1 GLU 433 HA -0.47 0.08 0.40 -0.75 4.29 3.55 3hkfA1 GLU 433 HB2 -0.25 -0.01 0.12 -0.04 2.09 1.91 3hkfA1 GLU 433 HB3 -0.28 0.04 0.12 -0.04 1.99 1.83 3hkfA1 GLU 433 HG2 0.02 0.03 -0.07 -0.04 2.34 2.27 3hkfA1 GLU 433 HG3 -0.09 -0.02 0.09 -0.04 2.34 2.27 3hkfA1 GLY 434 H 0.26 0.04 -0.40 -0.55 8.43 7.79 3hkfA1 GLY 434 HA2 0.18 0.14 0.45 -0.51 4.01 4.27 3hkfA1 GLY 434 HA3 0.32 0.07 -0.05 -0.51 4.01 3.83 3hkfA1 LEU 435 H 0.21 0.35 -0.28 -0.55 8.37 8.11 3hkfA1 LEU 435 HA 0.11 0.11 0.60 -0.75 4.35 4.42 3hkfA1 LEU 435 HB2 0.12 -0.08 -0.23 -0.04 1.64 1.41 3hkfA1 LEU 435 HB3 0.07 0.14 -0.04 -0.04 1.64 1.77 3hkfA1 LEU 435 HG 0.08 -0.08 -0.14 -0.04 1.64 1.47 3hkfA1 LEU 435 HD13 -0.04 0.02 -0.43 -0.04 0.93 0.44 3hkfA1 LEU 435 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 3hkfA1 HIS 436 H 0.16 0.13 0.17 -0.55 8.41 8.33 3hkfA1 HIS 436 HA -0.00 0.07 0.54 -0.75 4.63 4.48 3hkfA1 HIS 436 HB2 0.01 0.03 0.16 -0.04 3.26 3.42 3hkfA1 HIS 436 HB3 0.00 0.03 0.17 -0.04 3.20 3.36 3hkfA1 HIS 436 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.91 3hkfA1 HIS 436 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.72 3hkfA1 ASN 437 H -0.42 0.14 0.18 -0.55 8.53 7.89 3hkfA1 ASN 437 HA -0.28 0.00 0.35 -0.75 4.76 4.08 3hkfA1 ASN 437 HB2 -0.08 0.26 -0.09 -0.04 2.88 2.93 3hkfA1 ASN 437 HB3 -0.08 -0.02 0.18 -0.04 2.79 2.83 3hkfA1 ASN 437 HD21 -0.14 -0.03 -0.03 -0.04 7.03 6.79 3hkfA1 ASN 437 HD22 -0.05 0.07 -0.09 -0.04 7.74 7.63 3hkfA1 HIS 438 H 0.01 0.43 -1.01 -0.55 8.41 7.30 3hkfA1 HIS 438 HA 0.03 0.18 0.27 -0.75 4.63 4.36 3hkfA1 HIS 438 HB2 0.00 0.18 -0.34 -0.04 3.26 3.07 3hkfA1 HIS 438 HB3 0.01 -0.11 0.08 -0.04 3.20 3.14 3hkfA1 HIS 438 HD2 0.02 0.23 0.03 -0.04 6.97 7.20 3hkfA1 HIS 438 HE1 0.01 -0.05 0.00 -0.04 7.75 7.67 3hkfA1 HIS 439 H 0.11 0.37 -0.60 -0.55 8.41 7.74 3hkfA1 HIS 439 HA -0.00 0.24 0.93 -0.75 4.63 5.05 3hkfA1 HIS 439 HB2 0.00 0.03 -0.17 -0.04 3.26 3.09 3hkfA1 HIS 439 HB3 -0.01 0.04 -0.09 -0.04 3.20 3.10 3hkfA1 HIS 439 HD2 -0.04 -0.02 -0.21 -0.04 6.97 6.65 3hkfA1 HIS 439 HE1 -0.04 -0.06 -0.20 -0.04 7.75 7.42 3hkfA1 THR 440 H -0.89 0.47 0.34 -0.55 8.28 7.66 3hkfA1 THR 440 HA -0.21 0.08 0.55 -0.75 4.39 4.06 3hkfA1 THR 440 HB -0.11 0.07 -0.20 -0.04 4.32 4.04 3hkfA1 THR 440 HG23 -0.20 0.00 -0.20 -0.04 1.22 0.78 3hkfA1 GLU 441 H -0.14 0.24 0.20 -0.55 8.60 8.37 3hkfA1 GLU 441 HA -0.21 0.39 1.01 -0.75 4.29 4.74 3hkfA1 GLU 441 HB2 -0.03 -0.02 -0.02 -0.04 2.09 1.98 3hkfA1 GLU 441 HB3 -0.05 -0.01 -0.11 -0.04 1.99 1.78 3hkfA1 GLU 441 HG2 -0.07 0.06 -0.21 -0.04 2.34 2.09 3hkfA1 GLU 441 HG3 -0.07 -0.11 -0.54 -0.04 2.34 1.59 3hkfA1 LYS 442 H -0.14 0.42 0.23 -0.55 8.42 8.37 3hkfA1 LYS 442 HA -0.03 0.13 0.75 -0.75 4.32 4.41 3hkfA1 LYS 442 HB2 -0.11 -0.05 0.01 -0.04 1.87 1.68 3hkfA1 LYS 442 HB3 -0.01 0.02 0.01 -0.04 1.79 1.76 3hkfA1 LYS 442 HG2 -0.14 -0.08 -0.46 -0.04 1.46 0.74 3hkfA1 LYS 442 HG3 -0.12 0.08 -0.23 -0.04 1.46 1.15 3hkfA1 LYS 442 HD2 -0.03 -0.04 0.08 -0.04 1.69 1.66 3hkfA1 LYS 442 HD3 -0.06 0.26 0.13 -0.04 1.68 1.97 3hkfA1 LYS 442 HE2 -0.11 -0.08 -0.05 -0.04 2.99 2.71 3hkfA1 LYS 442 HE3 -0.14 0.25 0.09 -0.04 2.99 3.16 3hkfA1 SER 443 H 0.04 0.20 0.17 -0.55 8.46 8.33 3hkfA1 SER 443 HA 0.14 0.29 1.32 -0.75 4.49 5.48 3hkfA1 SER 443 HB2 0.06 -0.05 0.01 -0.04 3.95 3.92 3hkfA1 SER 443 HB3 0.10 0.05 -0.01 -0.04 3.93 4.03 3hkfA1 LEU 444 H 0.35 0.92 0.46 -0.55 8.37 9.56 3hkfA1 LEU 444 HA 0.28 0.19 0.94 -0.75 4.35 5.01 3hkfA1 LEU 444 HB2 0.55 -0.02 0.00 -0.04 1.64 2.13 3hkfA1 LEU 444 HB3 0.83 0.01 -0.10 -0.04 1.64 2.34 3hkfA1 LEU 444 HG 0.30 -0.03 -0.28 -0.04 1.64 1.59 3hkfA1 LEU 444 HD13 0.12 -0.04 -0.30 -0.04 0.93 0.67 3hkfA1 LEU 444 HD23 0.31 0.04 -0.08 -0.04 0.89 1.11 3hkfA1 SER 445 H 0.21 0.44 0.07 -0.55 8.46 8.64 3hkfA1 SER 445 HA -0.26 0.25 0.25 -0.75 4.49 3.97 3hkfA1 SER 445 HB2 0.01 -0.12 -0.26 -0.04 3.95 3.54 3hkfA1 SER 445 HB3 -0.13 0.04 0.06 -0.04 3.93 3.86