============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 2 0.900 14.153 98.396 2.456 -99.200 -91.000 TYR 6 0.840 1.046 94.916 -1.302 -99.200 -91.000 HIS 33 0.900 10.420 77.006 -10.871 -99.200 -91.000 TYR 45 0.840 11.734 87.763 -3.378 -99.200 -91.000 TRP 54 1.040 -3.559 84.677 3.449 -99.200 -91.000 TRP6 54 1.020 -4.798 84.040 5.353 -99.200 -91.000 TYR 55 0.840 -4.978 76.419 2.341 -99.200 -91.000 TRP 70 1.040 -26.872 62.748 4.939 -99.200 -91.000 TRP6 70 1.020 -26.326 62.149 7.147 -99.200 -91.000 TRP 92 1.040 -13.494 81.480 -0.200 -99.200 -91.000 TRP6 92 1.020 -11.921 82.612 -1.503 -99.200 -91.000 HIS 93 0.900 -13.670 82.945 5.463 -99.200 -91.000 PHE 94 1.000 -13.985 78.031 10.090 -99.200 -91.000 TYR 107 0.840 -17.596 63.601 13.310 -99.200 -91.000 HIS 128 0.900 -3.211 54.292 13.787 -99.200 -91.000 TYR 129 0.840 -10.356 57.571 12.810 -99.200 -91.000 PHE 141 1.000 -13.532 55.460 6.404 -99.200 -91.000 TYR 163 0.840 4.223 76.358 0.155 -99.200 -91.000 HIS 177 0.900 11.023 82.237 -10.344 -99.200 -91.000 TYR 185 0.840 -3.601 61.828 2.158 -99.200 -91.000 PHE 199 1.000 -5.317 78.291 -4.160 -99.200 -91.000 PHE 213 1.000 1.908 86.038 4.562 -99.200 -91.000 HIS 216 0.900 10.075 90.796 5.276 -99.200 -91.000 PHE 220 1.000 18.499 79.506 5.435 -99.200 -91.000 PHE 242 1.000 20.346 75.800 1.131 -99.200 -91.000 PHE 245 1.000 21.300 81.378 0.942 -99.200 -91.000 TRP 259 1.040 30.440 71.054 -0.918 -99.200 -91.000 TRP6 259 1.020 32.269 70.561 0.496 -99.200 -91.000 PHE 261 1.000 27.772 68.264 1.468 -99.200 -91.000 PHE 262 1.000 18.387 67.581 -4.188 -99.200 -91.000 HIS 266 0.900 14.481 56.079 -7.479 -99.200 -91.000 PHE 267 1.000 21.849 61.457 -11.859 -99.200 -91.000 PHE 271 1.000 20.926 66.795 -9.689 -99.200 -91.000 TYR 273 0.840 14.256 74.187 -8.987 -99.200 -91.000 TRP 277 1.040 20.893 72.352 -8.530 -99.200 -91.000 TRP6 277 1.020 21.017 74.343 -7.270 -99.200 -91.000 TYR 280 0.840 23.184 78.563 -10.705 -99.200 -91.000 TRP 293 1.040 21.495 60.737 -6.501 -99.200 -91.000 TRP6 293 1.020 19.950 62.508 -6.722 -99.200 -91.000 TYR 302 0.840 18.470 58.779 3.787 -99.200 -91.000 TRP 315 1.040 38.762 71.202 10.747 -99.200 -91.000 TRP6 315 1.020 37.447 72.149 12.469 -99.200 -91.000 TRP 317 1.040 35.403 74.295 1.405 -99.200 -91.000 TRP6 317 1.020 33.788 75.187 -0.057 -99.200 -91.000 HIS 323 0.900 28.733 83.026 7.041 -99.200 -91.000 TYR 325 0.840 23.967 79.915 4.843 -99.200 -91.000 PHE 348 1.000 37.576 64.546 8.951 -99.200 -91.000 PHE 359 1.000 34.440 75.153 15.622 -99.200 -91.000 TYR 369 0.840 24.133 74.582 12.514 -99.200 -91.000 TYR 374 0.840 10.414 72.982 5.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ddiA1 ILE 226 HA -0.15 -0.03 0.18 -0.75 4.18 3.42 1ddiA1 ILE 226 HB -0.15 -0.02 0.09 -0.04 1.89 1.77 1ddiA1 ILE 226 HG12 -0.10 -0.01 0.06 -0.04 1.49 1.40 1ddiA1 ILE 226 HG13 -0.07 -0.01 0.04 -0.04 1.21 1.13 1ddiA1 ILE 226 HG23 -0.44 0.00 -0.00 -0.04 0.93 0.45 1ddiA1 ILE 226 HD13 -0.06 0.00 0.02 -0.04 0.88 0.80 1ddiA1 HIS 227 H -0.04 0.16 0.07 -0.55 8.41 8.05 1ddiA1 HIS 227 HA 0.01 0.29 1.05 -0.75 4.63 5.23 1ddiA1 HIS 227 HB2 -0.01 -0.01 0.12 -0.04 3.26 3.32 1ddiA1 HIS 227 HB3 0.03 0.01 0.16 -0.04 3.20 3.35 1ddiA1 HIS 227 HD2 0.02 0.03 -0.09 -0.04 6.97 6.89 1ddiA1 HIS 227 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.66 1ddiA1 THR 228 H 0.02 0.16 -0.06 -0.55 8.28 7.85 1ddiA1 THR 228 HA 0.04 -0.00 -0.13 -0.75 4.39 3.54 1ddiA1 THR 228 HB 0.01 0.02 -0.08 -0.04 4.32 4.24 1ddiA1 THR 228 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.16 1ddiA1 SER 229 H 0.04 -0.03 0.08 -0.55 8.46 8.02 1ddiA1 SER 229 HA 0.03 -0.04 0.47 -0.75 4.49 4.20 1ddiA1 SER 229 HB2 0.15 -0.04 -0.05 -0.04 3.95 3.98 1ddiA1 SER 229 HB3 0.14 0.13 -0.11 -0.04 3.93 4.05 1ddiA1 PRO 230 HA -0.14 0.02 0.38 -0.51 4.44 4.19 1ddiA1 PRO 230 HB2 -0.61 0.00 0.09 -0.04 2.28 1.72 1ddiA1 PRO 230 HB3 -0.23 -0.03 0.11 -0.04 2.02 1.83 1ddiA1 PRO 230 HG2 -0.89 0.05 0.03 -0.04 2.03 1.17 1ddiA1 PRO 230 HG3 -0.23 -0.00 0.08 -0.04 2.03 1.83 1ddiA1 PRO 230 HD2 -0.13 0.13 0.17 -0.04 3.68 3.80 1ddiA1 PRO 230 HD3 -0.08 0.03 0.21 -0.04 3.65 3.77 1ddiA1 TYR 231 H -0.11 0.02 0.09 -0.55 8.29 7.74 1ddiA1 TYR 231 HA 0.07 0.40 0.72 -0.75 4.56 5.00 1ddiA1 TYR 231 HB2 0.12 0.01 0.27 -0.04 3.06 3.41 1ddiA1 TYR 231 HB3 0.14 -0.18 0.13 -0.04 2.98 3.04 1ddiA1 TYR 231 HD2 0.08 0.11 -0.15 -0.04 7.15 7.15 1ddiA1 TYR 231 HE2 0.05 0.08 -0.03 -0.04 6.85 6.91 1ddiA1 SER 232 H 0.20 0.63 0.00 -0.55 8.46 8.75 1ddiA1 SER 232 HA 0.17 0.03 0.30 -0.75 4.49 4.24 1ddiA1 SER 232 HB2 0.02 -0.19 0.17 -0.04 3.95 3.91 1ddiA1 SER 232 HB3 0.08 0.27 -0.02 -0.04 3.93 4.21 1ddiA1 LYS 233 H -0.33 0.09 0.08 -0.55 8.42 7.70 1ddiA1 LYS 233 HA -1.27 0.01 0.37 -0.75 4.32 2.68 1ddiA1 LYS 233 HB2 -1.05 -0.02 0.06 -0.04 1.87 0.82 1ddiA1 LYS 233 HB3 -0.28 -0.03 0.11 -0.04 1.79 1.55 1ddiA1 LYS 233 HG2 0.01 0.00 -0.19 -0.04 1.46 1.25 1ddiA1 LYS 233 HG3 -0.21 0.01 -0.03 -0.04 1.46 1.18 1ddiA1 LYS 233 HD2 -0.22 0.01 -0.03 -0.04 1.69 1.41 1ddiA1 LYS 233 HD3 -0.21 -0.03 -0.04 -0.04 1.68 1.36 1ddiA1 LYS 233 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1ddiA1 LYS 233 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1ddiA1 ASP 234 H -0.04 -0.03 -0.12 -0.55 8.40 7.66 1ddiA1 ASP 234 HA -0.00 0.10 0.49 -0.75 4.63 4.46 1ddiA1 ASP 234 HB2 -0.00 0.00 0.03 -0.04 2.71 2.70 1ddiA1 ASP 234 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1ddiA1 ALA 235 H -0.07 0.05 0.07 -0.55 8.40 7.91 1ddiA1 ALA 235 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1ddiA1 ALA 235 HB3 0.02 -0.04 -0.05 -0.04 1.41 1.30 1ddiA1 PRO 236 HA 0.28 0.14 0.44 -0.51 4.44 4.79 1ddiA1 PRO 236 HB2 0.30 -0.10 -0.17 -0.04 2.28 2.26 1ddiA1 PRO 236 HB3 0.53 0.06 -0.15 -0.04 2.02 2.41 1ddiA1 PRO 236 HG2 0.00 -0.07 -0.11 -0.04 2.03 1.82 1ddiA1 PRO 236 HG3 -0.22 0.01 -0.07 -0.04 2.03 1.70 1ddiA1 PRO 236 HD2 -0.07 -0.08 0.06 -0.04 3.68 3.55 1ddiA1 PRO 236 HD3 -0.06 0.20 -0.34 -0.04 3.65 3.41 1ddiA1 LEU 237 H 0.09 0.53 0.33 -0.55 8.37 8.78 1ddiA1 LEU 237 HA -0.12 0.07 0.61 -0.75 4.35 4.16 1ddiA1 LEU 237 HB2 -1.00 0.05 0.08 -0.04 1.64 0.73 1ddiA1 LEU 237 HB3 -0.19 0.01 0.14 -0.04 1.64 1.56 1ddiA1 LEU 237 HG -0.13 0.01 -0.70 -0.04 1.64 0.78 1ddiA1 LEU 237 HD13 -0.31 -0.01 -0.02 -0.04 0.93 0.54 1ddiA1 LEU 237 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.56 1ddiA1 VAL 238 H 0.02 0.16 0.12 -0.55 8.24 7.99 1ddiA1 VAL 238 HA 0.06 0.09 0.62 -0.75 4.13 4.15 1ddiA1 VAL 238 HB 0.04 -0.03 0.20 -0.04 2.12 2.28 1ddiA1 VAL 238 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 1ddiA1 VAL 238 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 1ddiA1 ALA 239 H 0.04 0.88 0.29 -0.55 8.40 9.06 1ddiA1 ALA 239 HA -0.00 0.14 0.88 -0.75 4.34 4.61 1ddiA1 ALA 239 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1ddiA1 SER 240 H 0.01 0.50 0.28 -0.55 8.46 8.70 1ddiA1 SER 240 HA 0.01 0.29 0.95 -0.75 4.49 4.99 1ddiA1 SER 240 HB2 0.00 -0.10 0.02 -0.04 3.95 3.83 1ddiA1 SER 240 HB3 0.01 0.03 -0.45 -0.04 3.93 3.48 1ddiA1 LEU 241 H -0.02 0.74 0.36 -0.55 8.37 8.90 1ddiA1 LEU 241 HA -0.05 0.03 0.59 -0.75 4.35 4.16 1ddiA1 LEU 241 HB2 -0.07 0.03 0.00 -0.04 1.64 1.56 1ddiA1 LEU 241 HB3 -0.07 0.10 0.10 -0.04 1.64 1.73 1ddiA1 LEU 241 HG -0.08 -0.07 -0.41 -0.04 1.64 1.04 1ddiA1 LEU 241 HD13 -0.10 0.04 0.00 -0.04 0.93 0.82 1ddiA1 LEU 241 HD23 -0.13 0.03 -0.10 -0.04 0.89 0.64 1ddiA1 SER 242 H -0.05 0.82 0.53 -0.55 8.46 9.21 1ddiA1 SER 242 HA -0.03 0.12 0.93 -0.75 4.49 4.75 1ddiA1 SER 242 HB2 -0.01 -0.04 -0.03 -0.04 3.95 3.84 1ddiA1 SER 242 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.81 1ddiA1 VAL 243 H -0.09 0.33 0.33 -0.55 8.24 8.27 1ddiA1 VAL 243 HA -0.05 0.20 0.84 -0.75 4.13 4.37 1ddiA1 VAL 243 HB -0.12 -0.12 0.13 -0.04 2.12 1.97 1ddiA1 VAL 243 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 1ddiA1 VAL 243 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.71 1ddiA1 ASN 244 H -0.05 0.24 -0.01 -0.55 8.53 8.16 1ddiA1 ASN 244 HA -0.09 0.08 0.38 -0.75 4.76 4.37 1ddiA1 ASN 244 HB2 -0.10 0.10 0.03 -0.04 2.88 2.87 1ddiA1 ASN 244 HB3 -0.07 -0.03 0.07 -0.04 2.79 2.72 1ddiA1 ASN 244 HD21 -0.09 0.36 0.08 -0.04 7.03 7.34 1ddiA1 ASN 244 HD22 -0.09 0.01 -0.01 -0.04 7.74 7.61 1ddiA1 GLN 245 H -0.02 0.54 0.13 -0.55 8.47 8.58 1ddiA1 GLN 245 HA -0.02 0.18 1.07 -0.75 4.36 4.83 1ddiA1 GLN 245 HB2 0.01 -0.02 -0.05 -0.04 2.15 2.05 1ddiA1 GLN 245 HB3 0.08 -0.02 0.11 -0.04 2.02 2.15 1ddiA1 GLN 245 HG2 -0.04 -0.07 -0.09 -0.04 2.40 2.17 1ddiA1 GLN 245 HG3 -0.03 0.17 -0.56 -0.04 2.39 1.92 1ddiA1 GLN 245 HE21 -0.03 -0.04 0.06 -0.04 6.97 6.91 1ddiA1 GLN 245 HE22 -0.04 0.32 0.07 -0.04 7.69 7.99 1ddiA1 LYS 246 H -0.03 0.18 0.19 -0.55 8.42 8.21 1ddiA1 LYS 246 HA -0.03 0.14 0.36 -0.75 4.32 4.03 1ddiA1 LYS 246 HB2 -0.03 0.03 0.13 -0.04 1.87 1.96 1ddiA1 LYS 246 HB3 -0.03 0.01 0.20 -0.04 1.79 1.93 1ddiA1 LYS 246 HG2 -0.02 0.14 0.03 -0.04 1.46 1.56 1ddiA1 LYS 246 HG3 -0.02 -0.08 0.17 -0.04 1.46 1.49 1ddiA1 LYS 246 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1ddiA1 LYS 246 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1ddiA1 LYS 246 HE2 -0.00 -0.09 0.07 -0.04 2.99 2.93 1ddiA1 LYS 246 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1ddiA1 ILE 247 H -0.04 0.61 0.42 -0.55 8.25 8.68 1ddiA1 ILE 247 HA -0.10 0.11 0.72 -0.75 4.18 4.15 1ddiA1 ILE 247 HB -0.10 0.09 0.02 -0.04 1.89 1.87 1ddiA1 ILE 247 HG12 -0.44 -0.09 0.01 -0.04 1.49 0.92 1ddiA1 ILE 247 HG13 -0.19 -0.01 0.12 -0.04 1.21 1.08 1ddiA1 ILE 247 HG23 -0.32 -0.06 -0.13 -0.04 0.93 0.38 1ddiA1 ILE 247 HD13 -0.07 0.05 -0.30 -0.04 0.88 0.52 1ddiA1 THR 248 H -0.02 0.09 0.16 -0.55 8.28 7.96 1ddiA1 THR 248 HA 0.01 0.21 1.02 -0.75 4.39 4.88 1ddiA1 THR 248 HB 0.04 -0.00 0.16 -0.04 4.32 4.48 1ddiA1 THR 248 HG23 0.07 -0.06 0.01 -0.04 1.22 1.20 1ddiA1 GLY 249 H -0.00 0.66 0.33 -0.55 8.43 8.86 1ddiA1 GLY 249 HA2 -0.03 0.13 0.45 -0.51 4.01 4.04 1ddiA1 GLY 249 HA3 -0.03 0.02 0.40 -0.51 4.01 3.88 1ddiA1 ARG 250 H -0.03 0.14 0.16 -0.55 8.46 8.18 1ddiA1 ARG 250 HA -0.02 0.15 -0.01 -0.75 4.34 3.71 1ddiA1 ARG 250 HB2 -0.02 0.05 0.12 -0.04 1.90 2.00 1ddiA1 ARG 250 HB3 -0.02 0.01 0.14 -0.04 1.80 1.88 1ddiA1 ARG 250 HG2 -0.03 -0.09 0.07 -0.04 1.67 1.57 1ddiA1 ARG 250 HG3 -0.03 0.04 -0.22 -0.04 1.67 1.42 1ddiA1 ARG 250 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 1ddiA1 ARG 250 HD3 -0.03 0.00 0.03 -0.04 3.22 3.19 1ddiA1 ASN 251 H -0.03 -0.03 -0.38 -0.55 8.53 7.54 1ddiA1 ASN 251 HA -0.02 0.25 0.88 -0.75 4.76 5.11 1ddiA1 ASN 251 HB2 -0.06 -0.08 -0.17 -0.04 2.88 2.54 1ddiA1 ASN 251 HB3 -0.07 -0.02 0.06 -0.04 2.79 2.72 1ddiA1 ASN 251 HD21 -0.04 0.04 -0.07 -0.04 7.03 6.93 1ddiA1 ASN 251 HD22 -0.05 -0.04 -0.07 -0.04 7.74 7.54 1ddiA1 SER 252 H 0.01 0.55 -0.11 -0.55 8.46 8.36 1ddiA1 SER 252 HA 0.09 -0.06 0.65 -0.75 4.49 4.42 1ddiA1 SER 252 HB2 0.05 -0.02 0.09 -0.04 3.95 4.03 1ddiA1 SER 252 HB3 0.03 0.31 0.03 -0.04 3.93 4.26 1ddiA1 GLU 253 H 0.11 0.01 0.06 -0.55 8.60 8.23 1ddiA1 GLU 253 HA 0.05 0.22 0.68 -0.75 4.29 4.48 1ddiA1 GLU 253 HB2 0.07 -0.10 -0.08 -0.04 2.09 1.94 1ddiA1 GLU 253 HB3 0.06 0.04 0.06 -0.04 1.99 2.11 1ddiA1 GLU 253 HG2 0.12 -0.07 -0.00 -0.04 2.34 2.35 1ddiA1 GLU 253 HG3 0.08 -0.01 0.01 -0.04 2.34 2.37 1ddiA1 LYS 254 H 0.07 -0.06 -0.08 -0.55 8.42 7.80 1ddiA1 LYS 254 HA 0.05 0.34 1.07 -0.75 4.32 5.02 1ddiA1 LYS 254 HB2 0.07 -0.05 -0.10 -0.04 1.87 1.75 1ddiA1 LYS 254 HB3 0.06 0.04 0.03 -0.04 1.79 1.88 1ddiA1 LYS 254 HG2 0.07 0.07 0.00 -0.04 1.46 1.56 1ddiA1 LYS 254 HG3 0.08 -0.12 -0.05 -0.04 1.46 1.32 1ddiA1 LYS 254 HD2 0.12 -0.04 0.06 -0.04 1.69 1.79 1ddiA1 LYS 254 HD3 0.11 0.02 0.02 -0.04 1.68 1.78 1ddiA1 LYS 254 HE2 0.08 -0.03 0.09 -0.04 2.99 3.09 1ddiA1 LYS 254 HE3 0.11 -0.04 0.14 -0.04 2.99 3.15 1ddiA1 ASP 255 H 0.03 0.27 0.07 -0.55 8.40 8.23 1ddiA1 ASP 255 HA 0.01 0.18 0.81 -0.75 4.63 4.88 1ddiA1 ASP 255 HB2 0.01 0.08 -0.06 -0.04 2.71 2.69 1ddiA1 ASP 255 HB3 0.01 0.01 0.20 -0.04 2.70 2.87 1ddiA1 VAL 256 H 0.01 0.19 0.03 -0.55 8.24 7.92 1ddiA1 VAL 256 HA 0.02 0.29 0.94 -0.75 4.13 4.63 1ddiA1 VAL 256 HB 0.02 -0.03 -0.02 -0.04 2.12 2.05 1ddiA1 VAL 256 HG13 0.04 0.01 -0.30 -0.04 0.97 0.68 1ddiA1 VAL 256 HG23 0.08 -0.03 -0.15 -0.04 0.95 0.81 1ddiA1 ARG 257 H -0.02 0.63 0.19 -0.55 8.46 8.71 1ddiA1 ARG 257 HA -0.02 0.25 0.85 -0.75 4.34 4.66 1ddiA1 ARG 257 HB2 -0.08 -0.04 -0.06 -0.04 1.90 1.67 1ddiA1 ARG 257 HB3 -0.07 0.06 -0.33 -0.04 1.80 1.41 1ddiA1 ARG 257 HG2 -0.05 -0.03 -0.20 -0.04 1.67 1.34 1ddiA1 ARG 257 HG3 -0.07 0.12 -0.18 -0.04 1.67 1.50 1ddiA1 ARG 257 HD2 -0.04 -0.00 -0.39 -0.04 3.22 2.74 1ddiA1 ARG 257 HD3 -0.03 0.02 -0.43 -0.04 3.22 2.74 1ddiA1 HIS 258 H 0.05 0.75 0.23 -0.55 8.41 8.89 1ddiA1 HIS 258 HA 0.04 0.13 0.74 -0.75 4.63 4.79 1ddiA1 HIS 258 HB2 -0.04 -0.06 0.06 -0.04 3.26 3.19 1ddiA1 HIS 258 HB3 -0.04 0.03 0.20 -0.04 3.20 3.35 1ddiA1 HIS 258 HD2 -0.09 -0.05 -0.16 -0.04 6.97 6.63 1ddiA1 HIS 258 HE1 0.08 0.03 -0.13 -0.04 7.75 7.69 1ddiA1 ILE 259 H -0.32 0.73 0.38 -0.55 8.25 8.49 1ddiA1 ILE 259 HA -0.24 0.31 0.83 -0.75 4.18 4.33 1ddiA1 ILE 259 HB -0.22 -0.08 0.03 -0.04 1.89 1.57 1ddiA1 ILE 259 HG12 -0.16 -0.06 -0.44 -0.04 1.49 0.79 1ddiA1 ILE 259 HG13 -0.21 -0.04 -0.16 -0.04 1.21 0.76 1ddiA1 ILE 259 HG23 -0.16 0.02 -0.27 -0.04 0.93 0.49 1ddiA1 ILE 259 HD13 -0.14 0.02 -0.16 -0.04 0.88 0.56 1ddiA1 GLU 260 H -0.21 0.53 0.32 -0.55 8.60 8.69 1ddiA1 GLU 260 HA -0.21 0.29 1.03 -0.75 4.29 4.64 1ddiA1 GLU 260 HB2 -0.17 -0.12 0.09 -0.04 2.09 1.85 1ddiA1 GLU 260 HB3 -0.18 0.04 -0.08 -0.04 1.99 1.74 1ddiA1 GLU 260 HG2 -1.51 0.06 -0.32 -0.04 2.34 0.53 1ddiA1 GLU 260 HG3 -0.52 -0.08 -0.38 -0.04 2.34 1.31 1ddiA1 ILE 261 H 0.02 0.76 0.33 -0.55 8.25 8.81 1ddiA1 ILE 261 HA -0.03 0.20 0.98 -0.75 4.18 4.58 1ddiA1 ILE 261 HB -0.03 0.04 0.09 -0.04 1.89 1.94 1ddiA1 ILE 261 HG12 -0.04 0.04 -0.20 -0.04 1.49 1.26 1ddiA1 ILE 261 HG13 -0.08 -0.09 -0.47 -0.04 1.21 0.53 1ddiA1 ILE 261 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1ddiA1 ILE 261 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.60 1ddiA1 ASP 262 H 0.00 0.65 0.34 -0.55 8.40 8.85 1ddiA1 ASP 262 HA 0.04 0.13 0.99 -0.75 4.63 5.04 1ddiA1 ASP 262 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 1ddiA1 ASP 262 HB3 0.01 0.04 0.18 -0.04 2.70 2.89 1ddiA1 LEU 263 H 0.04 0.75 0.33 -0.55 8.37 8.93 1ddiA1 LEU 263 HA -0.00 0.13 0.47 -0.75 4.35 4.19 1ddiA1 LEU 263 HB2 0.05 0.09 -0.12 -0.04 1.64 1.61 1ddiA1 LEU 263 HB3 0.03 -0.07 0.02 -0.04 1.64 1.58 1ddiA1 LEU 263 HG 0.06 -0.04 -0.39 -0.04 1.64 1.23 1ddiA1 LEU 263 HD13 0.16 0.03 -0.31 -0.04 0.93 0.76 1ddiA1 LEU 263 HD23 0.00 -0.00 -0.29 -0.04 0.89 0.55 1ddiA1 GLY 264 H 0.02 0.03 -0.15 -0.55 8.43 7.78 1ddiA1 GLY 264 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 1ddiA1 GLY 264 HA3 0.02 0.02 0.47 -0.51 4.01 4.01 1ddiA1 ASP 265 H 0.03 0.13 0.09 -0.55 8.40 8.10 1ddiA1 ASP 265 HA 0.03 0.09 0.43 -0.75 4.63 4.43 1ddiA1 ASP 265 HB2 0.04 -0.05 -0.03 -0.04 2.71 2.63 1ddiA1 ASP 265 HB3 0.06 0.07 -0.82 -0.04 2.70 1.97 1ddiA1 SER 266 H 0.04 0.44 -0.07 -0.55 8.46 8.31 1ddiA1 SER 266 HA 0.14 0.08 0.76 -0.75 4.49 4.72 1ddiA1 SER 266 HB2 -0.02 -0.00 -0.02 -0.04 3.95 3.86 1ddiA1 SER 266 HB3 -0.02 0.01 0.11 -0.04 3.93 3.98 1ddiA1 GLY 267 H 0.06 0.10 -0.30 -0.55 8.43 7.75 1ddiA1 GLY 267 HA2 0.06 0.02 0.13 -0.51 4.01 3.71 1ddiA1 GLY 267 HA3 0.10 0.09 0.28 -0.51 4.01 3.96 1ddiA1 LEU 268 H 0.08 -0.03 -0.36 -0.55 8.37 7.51 1ddiA1 LEU 268 HA 0.18 0.08 0.34 -0.75 4.35 4.19 1ddiA1 LEU 268 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.53 1ddiA1 LEU 268 HB3 0.06 -0.07 -0.04 -0.04 1.64 1.55 1ddiA1 LEU 268 HG 0.14 0.08 -0.20 -0.04 1.64 1.62 1ddiA1 LEU 268 HD13 0.17 -0.00 -0.01 -0.04 0.93 1.05 1ddiA1 LEU 268 HD23 0.00 -0.04 -0.22 -0.04 0.89 0.60 1ddiA1 ARG 269 H 0.15 0.20 0.23 -0.55 8.46 8.48 1ddiA1 ARG 269 HA -0.06 0.18 0.84 -0.75 4.34 4.55 1ddiA1 ARG 269 HB2 -0.00 -0.01 0.04 -0.04 1.90 1.88 1ddiA1 ARG 269 HB3 -0.10 -0.04 0.07 -0.04 1.80 1.69 1ddiA1 ARG 269 HG2 0.05 0.37 -0.13 -0.04 1.67 1.92 1ddiA1 ARG 269 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.54 1ddiA1 ARG 269 HD2 -0.06 0.05 -0.10 -0.04 3.22 3.06 1ddiA1 ARG 269 HD3 0.00 0.00 -0.18 -0.04 3.22 3.01 1ddiA1 TYR 270 H -0.44 0.35 0.22 -0.55 8.29 7.86 1ddiA1 TYR 270 HA 0.07 0.12 0.44 -0.75 4.56 4.44 1ddiA1 TYR 270 HB2 -0.03 -0.03 0.02 -0.04 3.06 2.98 1ddiA1 TYR 270 HB3 -0.03 0.10 -0.19 -0.04 2.98 2.82 1ddiA1 TYR 270 HD2 -0.00 0.03 -0.50 -0.04 7.15 6.64 1ddiA1 TYR 270 HE2 -0.02 0.14 -0.16 -0.04 6.85 6.76 1ddiA1 GLN 271 H 0.22 0.19 0.15 -0.55 8.47 8.49 1ddiA1 GLN 271 HA 0.03 0.16 0.88 -0.75 4.36 4.67 1ddiA1 GLN 271 HB2 0.13 -0.03 -0.01 -0.04 2.15 2.20 1ddiA1 GLN 271 HB3 0.08 0.13 0.04 -0.04 2.02 2.23 1ddiA1 GLN 271 HG2 -0.01 0.05 -0.06 -0.04 2.40 2.34 1ddiA1 GLN 271 HG3 0.04 -0.11 -0.24 -0.04 2.39 2.04 1ddiA1 GLN 271 HE21 0.05 0.02 -0.05 -0.04 6.97 6.95 1ddiA1 GLN 271 HE22 0.08 -0.06 -0.07 -0.04 7.69 7.60 1ddiA1 PRO 272 HA 0.24 0.02 0.50 -0.51 4.44 4.69 1ddiA1 PRO 272 HB2 0.28 0.05 0.01 -0.04 2.28 2.59 1ddiA1 PRO 272 HB3 0.33 -0.06 -0.05 -0.04 2.02 2.20 1ddiA1 PRO 272 HG2 0.06 0.08 0.05 -0.04 2.03 2.17 1ddiA1 PRO 272 HG3 0.12 -0.00 0.09 -0.04 2.03 2.19 1ddiA1 PRO 272 HD2 0.06 0.15 0.23 -0.04 3.68 4.07 1ddiA1 PRO 272 HD3 0.06 0.07 0.29 -0.04 3.65 4.04 1ddiA1 GLY 273 H 0.19 0.12 0.30 -0.55 8.43 8.49 1ddiA1 GLY 273 HA2 0.40 -0.13 0.42 -0.51 4.01 4.19 1ddiA1 GLY 273 HA3 0.46 0.65 1.01 -0.51 4.01 5.61 1ddiA1 ASP 274 H 0.14 0.57 0.04 -0.55 8.40 8.61 1ddiA1 ASP 274 HA 0.04 0.03 0.65 -0.75 4.63 4.59 1ddiA1 ASP 274 HB2 0.07 0.05 0.05 -0.04 2.71 2.84 1ddiA1 ASP 274 HB3 -0.06 0.05 0.02 -0.04 2.70 2.67 1ddiA1 ALA 275 H -0.10 0.61 0.34 -0.55 8.40 8.70 1ddiA1 ALA 275 HA -0.15 0.12 1.02 -0.75 4.34 4.57 1ddiA1 ALA 275 HB3 -0.17 -0.01 -0.12 -0.04 1.41 1.07 1ddiA1 LEU 276 H -0.17 0.67 0.26 -0.55 8.37 8.57 1ddiA1 LEU 276 HA -0.29 0.22 0.96 -0.75 4.35 4.49 1ddiA1 LEU 276 HB2 -0.22 -0.02 -0.03 -0.04 1.64 1.33 1ddiA1 LEU 276 HB3 -0.12 -0.03 0.08 -0.04 1.64 1.53 1ddiA1 LEU 276 HG -0.17 0.13 -0.25 -0.04 1.64 1.30 1ddiA1 LEU 276 HD13 -0.16 0.03 -0.10 -0.04 0.93 0.67 1ddiA1 LEU 276 HD23 -0.10 -0.02 -0.20 -0.04 0.89 0.53 1ddiA1 GLY 277 H -0.78 0.54 0.23 -0.55 8.43 7.88 1ddiA1 GLY 277 HA2 -0.52 0.19 0.73 -0.51 4.01 3.90 1ddiA1 GLY 277 HA3 -1.94 -0.02 0.23 -0.51 4.01 1.76 1ddiA1 VAL 278 H -0.19 0.64 0.24 -0.55 8.24 8.38 1ddiA1 VAL 278 HA 0.03 0.28 1.13 -0.75 4.13 4.82 1ddiA1 VAL 278 HB 0.17 -0.11 0.09 -0.04 2.12 2.24 1ddiA1 VAL 278 HG13 0.17 0.04 -0.17 -0.04 0.97 0.97 1ddiA1 VAL 278 HG23 0.03 -0.00 -0.30 -0.04 0.95 0.63 1ddiA1 TRP 279 H 0.35 0.58 0.23 -0.55 7.97 8.58 1ddiA1 TRP 279 HA 0.08 0.00 0.42 -0.75 4.62 4.36 1ddiA1 TRP 279 HB2 0.08 0.03 0.14 -0.04 3.23 3.44 1ddiA1 TRP 279 HB3 -0.03 0.03 0.11 -0.04 3.23 3.30 1ddiA1 TRP 279 HD1 0.25 0.03 -0.19 -0.04 7.22 7.26 1ddiA1 TRP 279 HE1 -0.02 0.32 0.05 -0.04 10.20 10.51 1ddiA1 TRP 279 HE3 -0.11 0.02 -0.06 -0.04 7.59 7.40 1ddiA1 TRP 279 HZ2 -0.08 0.01 -0.10 -0.04 7.44 7.22 1ddiA1 TRP 279 HZ3 -0.09 0.18 -0.09 -0.04 7.13 7.10 1ddiA1 TRP 279 HH2 -0.04 -0.01 0.01 -0.04 7.19 7.11 1ddiA1 TYR 280 H -0.10 0.32 0.19 -0.55 8.29 8.15 1ddiA1 TYR 280 HA -1.23 0.15 0.44 -0.75 4.56 3.17 1ddiA1 TYR 280 HB2 -0.60 0.01 0.13 -0.04 3.06 2.56 1ddiA1 TYR 280 HB3 -0.18 0.09 -0.09 -0.04 2.98 2.76 1ddiA1 TYR 280 HD2 -0.15 0.19 -0.28 -0.04 7.15 6.87 1ddiA1 TYR 280 HE2 -0.08 0.13 -0.08 -0.04 6.85 6.79 1ddiA1 GLN 281 H -1.58 0.19 0.15 -0.55 8.47 6.67 1ddiA1 GLN 281 HA -0.71 0.33 1.05 -0.75 4.36 4.28 1ddiA1 GLN 281 HB2 -0.44 -0.07 0.08 -0.04 2.15 1.68 1ddiA1 GLN 281 HB3 -0.61 0.11 -0.03 -0.04 2.02 1.44 1ddiA1 GLN 281 HG2 -2.35 0.03 -0.06 -0.04 2.40 -0.03 1ddiA1 GLN 281 HG3 -1.06 -0.03 -0.23 -0.04 2.39 1.03 1ddiA1 GLN 281 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.91 1ddiA1 GLN 281 HE22 -0.24 0.02 -0.08 -0.04 7.69 7.35 1ddiA1 ASN 282 H -0.28 0.77 0.32 -0.55 8.53 8.80 1ddiA1 ASN 282 HA 0.08 -0.03 0.63 -0.75 4.76 4.68 1ddiA1 ASN 282 HB2 -0.07 0.13 0.19 -0.04 2.88 3.09 1ddiA1 ASN 282 HB3 0.00 -0.10 0.01 -0.04 2.79 2.67 1ddiA1 ASN 282 HD21 0.03 0.15 0.18 -0.04 7.03 7.35 1ddiA1 ASN 282 HD22 -0.02 0.54 0.23 -0.04 7.74 8.45 1ddiA1 ASP 283 H 0.04 0.09 0.15 -0.55 8.40 8.13 1ddiA1 ASP 283 HA 0.02 0.17 0.55 -0.75 4.63 4.62 1ddiA1 ASP 283 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 1ddiA1 ASP 283 HB3 -0.00 -0.11 0.17 -0.04 2.70 2.72 1ddiA1 PRO 284 HA -0.01 0.08 0.26 -0.51 4.44 4.27 1ddiA1 PRO 284 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1ddiA1 PRO 284 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1ddiA1 PRO 284 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 1ddiA1 PRO 284 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 1ddiA1 PRO 284 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1ddiA1 PRO 284 HD3 -0.01 0.32 0.30 -0.04 3.65 4.22 1ddiA1 ALA 285 H -0.01 0.14 -0.22 -0.55 8.40 7.77 1ddiA1 ALA 285 HA -0.01 0.09 0.46 -0.75 4.34 4.13 1ddiA1 ALA 285 HB3 -0.02 0.03 0.03 -0.04 1.41 1.42 1ddiA1 LEU 286 H -0.02 0.14 -0.30 -0.55 8.37 7.65 1ddiA1 LEU 286 HA -0.04 0.08 0.55 -0.75 4.35 4.20 1ddiA1 LEU 286 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.62 1ddiA1 LEU 286 HB3 -0.01 0.11 0.03 -0.04 1.64 1.72 1ddiA1 LEU 286 HG -0.04 0.01 0.02 -0.04 1.64 1.60 1ddiA1 LEU 286 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 1ddiA1 LEU 286 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.80 1ddiA1 VAL 287 H -0.01 0.46 -0.14 -0.55 8.24 8.01 1ddiA1 VAL 287 HA -0.00 0.05 0.41 -0.75 4.13 3.83 1ddiA1 VAL 287 HB 0.01 0.08 0.07 -0.04 2.12 2.24 1ddiA1 VAL 287 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 1ddiA1 VAL 287 HG23 0.01 0.03 -0.20 -0.04 0.95 0.74 1ddiA1 LYS 288 H -0.00 0.52 -0.20 -0.55 8.42 8.18 1ddiA1 LYS 288 HA -0.00 -0.04 0.36 -0.75 4.32 3.88 1ddiA1 LYS 288 HB2 0.00 0.10 0.15 -0.04 1.87 2.08 1ddiA1 LYS 288 HB3 -0.01 0.09 0.15 -0.04 1.79 1.98 1ddiA1 LYS 288 HG2 -0.00 0.03 -0.15 -0.04 1.46 1.30 1ddiA1 LYS 288 HG3 0.01 -0.05 0.02 -0.04 1.46 1.39 1ddiA1 LYS 288 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1ddiA1 LYS 288 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1ddiA1 LYS 288 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ddiA1 LYS 288 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1ddiA1 GLU 289 H -0.03 0.52 -0.17 -0.55 8.60 8.38 1ddiA1 GLU 289 HA -0.04 0.00 0.42 -0.75 4.29 3.91 1ddiA1 GLU 289 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 1ddiA1 GLU 289 HB3 -0.05 0.07 0.20 -0.04 1.99 2.17 1ddiA1 GLU 289 HG2 -0.08 0.02 -0.06 -0.04 2.34 2.18 1ddiA1 GLU 289 HG3 -0.06 -0.01 0.06 -0.04 2.34 2.29 1ddiA1 LEU 290 H -0.05 0.41 -0.29 -0.55 8.37 7.90 1ddiA1 LEU 290 HA -0.11 0.02 0.08 -0.75 4.35 3.59 1ddiA1 LEU 290 HB2 -0.05 0.05 0.12 -0.04 1.64 1.71 1ddiA1 LEU 290 HB3 -0.04 0.05 0.10 -0.04 1.64 1.70 1ddiA1 LEU 290 HG -0.06 -0.08 -0.05 -0.04 1.64 1.41 1ddiA1 LEU 290 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.75 1ddiA1 LEU 290 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 1ddiA1 VAL 291 H -0.04 0.69 -0.07 -0.55 8.24 8.27 1ddiA1 VAL 291 HA -0.06 -0.02 0.29 -0.75 4.13 3.59 1ddiA1 VAL 291 HB -0.01 0.07 0.07 -0.04 2.12 2.20 1ddiA1 VAL 291 HG13 0.00 -0.04 -0.33 -0.04 0.97 0.56 1ddiA1 VAL 291 HG23 -0.00 -0.03 -0.15 -0.04 0.95 0.73 1ddiA1 GLU 292 H -0.05 0.67 -0.09 -0.55 8.60 8.57 1ddiA1 GLU 292 HA -0.03 0.02 0.44 -0.75 4.29 3.96 1ddiA1 GLU 292 HB2 -0.04 0.14 0.18 -0.04 2.09 2.33 1ddiA1 GLU 292 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.98 1ddiA1 GLU 292 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1ddiA1 GLU 292 HG3 -0.01 0.07 0.08 -0.04 2.34 2.44 1ddiA1 LEU 293 H -0.17 0.58 -0.03 -0.55 8.37 8.20 1ddiA1 LEU 293 HA -0.30 -0.02 0.16 -0.75 4.35 3.43 1ddiA1 LEU 293 HB2 -0.23 0.05 0.05 -0.04 1.64 1.46 1ddiA1 LEU 293 HB3 -0.26 0.00 -0.00 -0.04 1.64 1.34 1ddiA1 LEU 293 HG -0.12 0.07 0.05 -0.04 1.64 1.60 1ddiA1 LEU 293 HD13 -0.14 -0.05 -0.10 -0.04 0.93 0.61 1ddiA1 LEU 293 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.75 1ddiA1 LEU 294 H -0.33 0.37 -0.46 -0.55 8.37 7.41 1ddiA1 LEU 294 HA -0.85 0.13 0.62 -0.75 4.35 3.49 1ddiA1 LEU 294 HB2 -0.19 0.16 0.12 -0.04 1.64 1.69 1ddiA1 LEU 294 HB3 -0.13 -0.08 0.10 -0.04 1.64 1.50 1ddiA1 LEU 294 HG -0.07 -0.05 0.04 -0.04 1.64 1.52 1ddiA1 LEU 294 HD13 -0.16 0.02 -0.05 -0.04 0.93 0.70 1ddiA1 LEU 294 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.67 1ddiA1 TRP 295 H -0.55 0.66 -0.22 -0.55 7.97 7.32 1ddiA1 TRP 295 HA 0.01 -0.02 0.37 -0.75 4.62 4.22 1ddiA1 TRP 295 HB2 0.01 0.06 0.17 -0.04 3.23 3.43 1ddiA1 TRP 295 HB3 0.01 -0.12 0.18 -0.04 3.23 3.26 1ddiA1 TRP 295 HD1 0.01 -0.04 0.04 -0.04 7.22 7.20 1ddiA1 TRP 295 HE1 0.02 -0.06 -0.00 -0.04 10.20 10.11 1ddiA1 TRP 295 HE3 0.02 0.03 -0.10 -0.04 7.59 7.50 1ddiA1 TRP 295 HZ2 0.03 -0.03 0.01 -0.04 7.44 7.41 1ddiA1 TRP 295 HZ3 0.02 -0.15 -0.42 -0.04 7.13 6.54 1ddiA1 TRP 295 HH2 0.03 -0.10 -0.13 -0.04 7.19 6.94 1ddiA1 LEU 296 H -0.00 0.42 -0.12 -0.55 8.37 8.13 1ddiA1 LEU 296 HA 0.07 0.07 0.82 -0.75 4.35 4.56 1ddiA1 LEU 296 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 1ddiA1 LEU 296 HB3 0.02 0.02 0.19 -0.04 1.64 1.83 1ddiA1 LEU 296 HG 0.01 0.14 -0.30 -0.04 1.64 1.46 1ddiA1 LEU 296 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1ddiA1 LEU 296 HD23 0.06 0.00 0.06 -0.04 0.89 0.97 1ddiA1 LYS 297 H 0.04 0.07 0.14 -0.55 8.42 8.11 1ddiA1 LYS 297 HA 0.03 0.33 -0.02 -0.75 4.32 3.91 1ddiA1 GLY 298 H 0.03 0.10 0.04 -0.55 8.43 8.06 1ddiA1 GLY 298 HA2 0.04 -0.04 0.54 -0.51 4.01 4.04 1ddiA1 GLY 298 HA3 0.04 0.02 0.33 -0.51 4.01 3.89 1ddiA1 ASP 299 H 0.03 0.14 0.00 -0.55 8.40 8.03 1ddiA1 ASP 299 HA 0.02 0.03 0.39 -0.75 4.63 4.32 1ddiA1 GLU 300 H 0.02 0.68 0.01 -0.55 8.60 8.76 1ddiA1 GLU 300 HA 0.02 0.07 -0.18 -0.75 4.29 3.45 1ddiA1 GLU 300 HB2 0.02 -0.05 0.24 -0.04 2.09 2.26 1ddiA1 GLU 300 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 1ddiA1 GLU 300 HG2 0.03 -0.04 0.14 -0.04 2.34 2.43 1ddiA1 GLU 300 HG3 0.02 0.00 0.10 -0.04 2.34 2.42 1ddiA1 PRO 301 HA 0.01 0.14 0.39 -0.51 4.44 4.47 1ddiA1 PRO 301 HB2 0.00 0.00 -0.18 -0.04 2.28 2.06 1ddiA1 PRO 301 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 1ddiA1 PRO 301 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1ddiA1 PRO 301 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1ddiA1 PRO 301 HD2 0.01 0.02 0.16 -0.04 3.68 3.84 1ddiA1 PRO 301 HD3 0.01 0.22 0.00 -0.04 3.65 3.85 1ddiA1 VAL 302 H 0.01 0.49 0.40 -0.55 8.24 8.59 1ddiA1 VAL 302 HA 0.00 0.01 0.64 -0.75 4.13 4.03 1ddiA1 VAL 302 HB 0.01 0.02 -0.55 -0.04 2.12 1.57 1ddiA1 VAL 302 HG13 0.04 0.03 -0.26 -0.04 0.97 0.74 1ddiA1 VAL 302 HG23 -0.02 0.00 -0.22 -0.04 0.95 0.67 1ddiA1 THR 303 H 0.01 0.18 0.13 -0.55 8.28 8.05 1ddiA1 THR 303 HA -0.01 0.41 0.65 -0.75 4.39 4.69 1ddiA1 THR 303 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1ddiA1 THR 303 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.92 1ddiA1 VAL 304 H -0.03 0.81 0.24 -0.55 8.24 8.71 1ddiA1 VAL 304 HA 0.09 0.19 0.97 -0.75 4.13 4.63 1ddiA1 VAL 304 HB -0.21 -0.00 0.06 -0.04 2.12 1.92 1ddiA1 VAL 304 HG13 -0.18 0.02 -0.10 -0.04 0.97 0.66 1ddiA1 VAL 304 HG23 0.16 0.00 -0.22 -0.04 0.95 0.85 1ddiA1 GLU 305 H 0.04 0.20 0.07 -0.55 8.60 8.36 1ddiA1 GLU 305 HA 0.01 0.04 0.33 -0.75 4.29 3.92 1ddiA1 GLY 306 H 0.00 0.07 -0.26 -0.55 8.43 7.69 1ddiA1 GLY 306 HA2 -0.01 -0.03 0.26 -0.51 4.01 3.72 1ddiA1 GLY 306 HA3 -0.01 0.10 0.31 -0.51 4.01 3.90 1ddiA1 LYS 307 H -0.05 0.62 -0.42 -0.55 8.42 8.02 1ddiA1 LYS 307 HA -0.03 0.17 0.90 -0.75 4.32 4.60 1ddiA1 THR 308 H -0.03 0.19 0.17 -0.55 8.28 8.06 1ddiA1 THR 308 HA -0.02 0.24 0.74 -0.75 4.39 4.60 1ddiA1 THR 308 HB -0.02 -0.02 0.15 -0.04 4.32 4.39 1ddiA1 THR 308 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.96 1ddiA1 LEU 309 H -0.01 0.83 0.42 -0.55 8.37 9.07 1ddiA1 LEU 309 HA -0.02 0.20 0.93 -0.75 4.35 4.71 1ddiA1 LEU 309 HB2 -0.00 -0.02 -0.15 -0.04 1.64 1.43 1ddiA1 LEU 309 HB3 0.01 0.01 -0.12 -0.04 1.64 1.49 1ddiA1 LEU 309 HG -0.09 -0.02 -0.44 -0.04 1.64 1.04 1ddiA1 LEU 309 HD13 -0.21 -0.01 -0.17 -0.04 0.93 0.50 1ddiA1 LEU 309 HD23 -0.08 0.03 -0.09 -0.04 0.89 0.71 1ddiA1 PRO 310 HA 0.02 0.30 0.19 -0.51 4.44 4.45 1ddiA1 PRO 310 HB2 0.05 -0.22 -0.05 -0.04 2.28 2.01 1ddiA1 PRO 310 HB3 0.03 0.11 -0.01 -0.04 2.02 2.11 1ddiA1 PRO 310 HG2 0.04 -0.06 0.09 -0.04 2.03 2.06 1ddiA1 PRO 310 HG3 0.02 0.11 0.08 -0.04 2.03 2.19 1ddiA1 PRO 310 HD2 0.00 0.11 0.20 -0.04 3.68 3.96 1ddiA1 PRO 310 HD3 -0.00 0.22 0.19 -0.04 3.65 4.01 1ddiA1 LEU 311 H 0.03 0.52 0.07 -0.55 8.37 8.45 1ddiA1 LEU 311 HA 0.05 0.08 0.28 -0.75 4.35 4.01 1ddiA1 LEU 311 HB2 0.03 0.20 0.28 -0.04 1.64 2.10 1ddiA1 LEU 311 HB3 0.03 -0.05 0.13 -0.04 1.64 1.71 1ddiA1 LEU 311 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 1ddiA1 LEU 311 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 1ddiA1 LEU 311 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1ddiA1 ASN 312 H 0.06 -0.02 -0.13 -0.55 8.53 7.90 1ddiA1 ASN 312 HA 0.08 0.14 0.36 -0.75 4.76 4.59 1ddiA1 ASN 312 HB2 0.06 0.05 0.08 -0.04 2.88 3.03 1ddiA1 ASN 312 HB3 0.05 0.06 -0.04 -0.04 2.79 2.82 1ddiA1 ASN 312 HD21 0.07 0.02 0.01 -0.04 7.03 7.09 1ddiA1 ASN 312 HD22 0.10 0.11 -0.06 -0.04 7.74 7.85 1ddiA1 GLU 313 H 0.13 0.25 -0.40 -0.55 8.60 8.04 1ddiA1 GLU 313 HA 0.43 0.06 0.35 -0.75 4.29 4.38 1ddiA1 GLU 313 HB2 0.13 -0.05 0.03 -0.04 2.09 2.16 1ddiA1 GLU 313 HB3 0.10 0.18 0.10 -0.04 1.99 2.32 1ddiA1 GLU 313 HG2 0.09 0.03 -0.19 -0.04 2.34 2.23 1ddiA1 GLU 313 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.23 1ddiA1 ALA 314 H 0.17 0.44 -0.12 -0.55 8.40 8.34 1ddiA1 ALA 314 HA 0.41 0.03 0.25 -0.75 4.34 4.28 1ddiA1 ALA 314 HB3 0.23 0.04 -0.05 -0.04 1.41 1.59 1ddiA1 LEU 315 H 0.19 0.52 -0.28 -0.55 8.37 8.26 1ddiA1 LEU 315 HA 0.24 0.06 0.34 -0.75 4.35 4.24 1ddiA1 LEU 315 HB2 0.10 0.07 0.05 -0.04 1.64 1.82 1ddiA1 LEU 315 HB3 0.07 -0.06 -0.14 -0.04 1.64 1.47 1ddiA1 LEU 315 HG 0.04 -0.03 -0.07 -0.04 1.64 1.54 1ddiA1 LEU 315 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 1ddiA1 LEU 315 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 1ddiA1 GLN 316 H 0.17 0.40 -0.17 -0.55 8.47 8.33 1ddiA1 GLN 316 HA -0.09 0.01 0.62 -0.75 4.36 4.15 1ddiA1 GLN 316 HB2 -0.00 -0.00 0.09 -0.04 2.15 2.19 1ddiA1 GLN 316 HB3 0.02 0.00 0.12 -0.04 2.02 2.12 1ddiA1 GLN 316 HG2 -0.85 -0.04 -0.15 -0.04 2.40 1.32 1ddiA1 GLN 316 HG3 -0.26 0.19 0.04 -0.04 2.39 2.32 1ddiA1 GLN 316 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 1ddiA1 GLN 316 HE22 -0.41 0.01 -0.03 -0.04 7.69 7.22 1ddiA1 TRP 317 H 0.37 0.56 0.00 -0.55 7.97 8.35 1ddiA1 TRP 317 HA -0.26 0.14 0.88 -0.75 4.62 4.64 1ddiA1 TRP 317 HB2 -0.30 0.07 -0.00 -0.04 3.23 2.96 1ddiA1 TRP 317 HB3 -0.60 -0.02 -0.04 -0.04 3.23 2.53 1ddiA1 TRP 317 HD1 0.02 0.16 0.17 -0.04 7.22 7.53 1ddiA1 TRP 317 HE1 0.00 -0.05 -0.03 -0.04 10.20 10.08 1ddiA1 TRP 317 HE3 -0.25 0.04 -0.01 -0.04 7.59 7.32 1ddiA1 TRP 317 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.35 1ddiA1 TRP 317 HZ3 -0.10 0.00 -0.06 -0.04 7.13 6.93 1ddiA1 TRP 317 HH2 -0.00 -0.01 -0.04 -0.04 7.19 7.10 1ddiA1 HIS 318 H 0.23 0.56 0.07 -0.55 8.41 8.71 1ddiA1 HIS 318 HA -0.10 0.27 1.14 -0.75 4.63 5.18 1ddiA1 HIS 318 HB2 -0.01 0.05 0.12 -0.04 3.26 3.38 1ddiA1 HIS 318 HB3 -0.47 -0.06 0.13 -0.04 3.20 2.76 1ddiA1 HIS 318 HD2 -0.12 0.01 -0.01 -0.04 6.97 6.81 1ddiA1 HIS 318 HE1 -0.16 -0.03 -0.11 -0.04 7.75 7.40 1ddiA1 PHE 319 H 0.12 0.29 0.01 -0.55 8.34 8.20 1ddiA1 PHE 319 HA 0.08 0.14 1.13 -0.75 4.62 5.21 1ddiA1 PHE 319 HB2 0.06 -0.07 -0.10 -0.04 3.15 3.00 1ddiA1 PHE 319 HB3 0.05 0.09 -0.09 -0.04 3.06 3.07 1ddiA1 PHE 319 HD2 0.08 0.04 -0.50 -0.04 7.28 6.87 1ddiA1 PHE 319 HE2 0.05 -0.02 -0.12 -0.04 7.38 7.24 1ddiA1 PHE 319 HZ 0.03 -0.07 -0.03 -0.04 7.32 7.21 1ddiA1 GLU 320 H 0.18 0.85 0.09 -0.55 8.60 9.18 1ddiA1 GLU 320 HA 0.12 -0.05 0.59 -0.75 4.29 4.20 1ddiA1 GLU 320 HB2 0.10 0.20 -0.03 -0.04 2.09 2.33 1ddiA1 GLU 320 HB3 0.11 -0.02 0.19 -0.04 1.99 2.23 1ddiA1 GLU 320 HG2 0.08 -0.22 0.04 -0.04 2.34 2.21 1ddiA1 GLU 320 HG3 0.13 -0.06 0.11 -0.04 2.34 2.48 1ddiA1 LEU 321 H 0.10 0.06 0.24 -0.55 8.37 8.23 1ddiA1 LEU 321 HA 0.05 0.24 0.68 -0.75 4.35 4.57 1ddiA1 LEU 321 HB2 0.06 0.03 0.12 -0.04 1.64 1.81 1ddiA1 LEU 321 HB3 0.03 -0.07 0.00 -0.04 1.64 1.56 1ddiA1 LEU 321 HG 0.01 -0.05 -0.03 -0.04 1.64 1.54 1ddiA1 LEU 321 HD13 0.06 0.03 -0.16 -0.04 0.93 0.81 1ddiA1 LEU 321 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 1ddiA1 THR 322 H 0.08 0.01 0.17 -0.55 8.28 8.00 1ddiA1 THR 322 HA 0.04 0.22 0.57 -0.75 4.39 4.46 1ddiA1 THR 322 HB 0.04 0.06 0.27 -0.04 4.32 4.65 1ddiA1 THR 322 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.20 1ddiA1 VAL 323 H 0.05 0.18 -0.24 -0.55 8.24 7.68 1ddiA1 VAL 323 HA 0.02 0.22 0.95 -0.75 4.13 4.57 1ddiA1 VAL 323 HB 0.04 -0.02 0.09 -0.04 2.12 2.18 1ddiA1 VAL 323 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1ddiA1 VAL 323 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 1ddiA1 ASN 324 H 0.01 0.22 0.07 -0.55 8.53 8.28 1ddiA1 ASN 324 HA 0.02 0.14 0.85 -0.75 4.76 5.02 1ddiA1 ASN 324 HB2 0.01 -0.18 0.12 -0.04 2.88 2.79 1ddiA1 ASN 324 HB3 0.01 0.26 0.12 -0.04 2.79 3.14 1ddiA1 ASN 324 HD21 0.08 -0.07 -0.10 -0.04 7.03 6.91 1ddiA1 ASN 324 HD22 0.03 0.72 0.04 -0.04 7.74 8.49 1ddiA1 THR 325 H 0.04 0.18 0.18 -0.55 8.28 8.13 1ddiA1 THR 325 HA 0.03 0.28 0.66 -0.75 4.39 4.60 1ddiA1 THR 325 HB 0.03 -0.06 0.13 -0.04 4.32 4.37 1ddiA1 THR 325 HG23 0.03 0.07 -0.20 -0.04 1.22 1.07 1ddiA1 ALA 326 H 0.04 0.22 0.09 -0.55 8.40 8.21 1ddiA1 ALA 326 HA 0.07 0.19 0.18 -0.75 4.34 4.01 1ddiA1 ALA 326 HB3 0.04 0.02 0.00 -0.04 1.41 1.43 1ddiA1 ASN 327 H 0.04 0.08 -0.14 -0.55 8.53 7.96 1ddiA1 ASN 327 HA 0.04 0.08 0.38 -0.75 4.76 4.50 1ddiA1 ASN 327 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 1ddiA1 ASN 327 HB3 0.04 0.07 0.02 -0.04 2.79 2.87 1ddiA1 ASN 327 HD21 0.03 0.04 -0.02 -0.04 7.03 7.05 1ddiA1 ASN 327 HD22 0.04 0.05 -0.06 -0.04 7.74 7.73 1ddiA1 ILE 328 H 0.05 0.05 -0.30 -0.55 8.25 7.49 1ddiA1 ILE 328 HA 0.06 0.17 0.30 -0.75 4.18 3.96 1ddiA1 ILE 328 HB 0.05 -0.23 0.21 -0.04 1.89 1.88 1ddiA1 ILE 328 HG12 0.05 0.36 0.08 -0.04 1.49 1.94 1ddiA1 ILE 328 HG13 0.05 -0.11 -0.01 -0.04 1.21 1.10 1ddiA1 ILE 328 HG23 0.03 0.03 -0.07 -0.04 0.93 0.88 1ddiA1 ILE 328 HD13 0.05 -0.03 0.04 -0.04 0.88 0.90 1ddiA1 VAL 329 H 0.07 0.54 -0.03 -0.55 8.24 8.28 1ddiA1 VAL 329 HA 0.09 0.06 0.28 -0.75 4.13 3.81 1ddiA1 VAL 329 HB 0.07 0.06 0.14 -0.04 2.12 2.35 1ddiA1 VAL 329 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.77 1ddiA1 VAL 329 HG23 0.20 0.04 -0.05 -0.04 0.95 1.10 1ddiA1 GLU 330 H 0.05 0.51 -0.16 -0.55 8.60 8.45 1ddiA1 GLU 330 HA 0.02 0.01 0.12 -0.75 4.29 3.69 1ddiA1 GLU 330 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1ddiA1 GLU 330 HB3 0.03 0.06 0.16 -0.04 1.99 2.20 1ddiA1 GLU 330 HG2 0.02 0.06 -0.03 -0.04 2.34 2.34 1ddiA1 GLU 330 HG3 0.01 -0.07 0.08 -0.04 2.34 2.33 1ddiA1 ASN 331 H 0.05 0.63 -0.05 -0.55 8.53 8.62 1ddiA1 ASN 331 HA 0.03 -0.03 0.27 -0.75 4.76 4.28 1ddiA1 ASN 331 HB2 0.06 0.11 0.20 -0.04 2.88 3.22 1ddiA1 ASN 331 HB3 0.04 -0.01 0.06 -0.04 2.79 2.84 1ddiA1 ASN 331 HD21 0.03 -0.09 -0.00 -0.04 7.03 6.93 1ddiA1 ASN 331 HD22 0.04 0.05 -0.04 -0.04 7.74 7.75 1ddiA1 TYR 332 H 0.17 0.63 -0.16 -0.55 8.29 8.38 1ddiA1 TYR 332 HA 0.00 0.01 0.23 -0.75 4.56 4.04 1ddiA1 TYR 332 HB2 0.01 0.02 0.07 -0.04 3.06 3.11 1ddiA1 TYR 332 HB3 0.01 0.05 0.12 -0.04 2.98 3.12 1ddiA1 TYR 332 HD2 -0.00 -0.02 -0.16 -0.04 7.15 6.94 1ddiA1 TYR 332 HE2 -0.00 0.03 -0.12 -0.04 6.85 6.72 1ddiA1 ALA 333 H 0.12 0.84 -0.03 -0.55 8.40 8.79 1ddiA1 ALA 333 HA 0.01 -0.09 0.35 -0.75 4.34 3.85 1ddiA1 ALA 333 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 1ddiA1 THR 334 H -0.01 0.44 -0.30 -0.55 8.28 7.86 1ddiA1 THR 334 HA -0.02 0.03 0.37 -0.75 4.39 4.01 1ddiA1 THR 334 HB -0.01 0.07 0.16 -0.04 4.32 4.50 1ddiA1 THR 334 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 1ddiA1 LEU 335 H -0.05 0.68 0.12 -0.55 8.37 8.58 1ddiA1 LEU 335 HA -0.05 -0.01 0.53 -0.75 4.35 4.07 1ddiA1 LEU 335 HB2 -0.04 0.02 0.15 -0.04 1.64 1.73 1ddiA1 LEU 335 HB3 -0.14 0.06 0.14 -0.04 1.64 1.66 1ddiA1 LEU 335 HG -0.08 0.03 -0.15 -0.04 1.64 1.40 1ddiA1 LEU 335 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.89 1ddiA1 LEU 335 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 1ddiA1 THR 336 H -0.24 0.56 -0.19 -0.55 8.28 7.87 1ddiA1 THR 336 HA -0.12 0.13 0.48 -0.75 4.39 4.13 1ddiA1 THR 336 HB -0.17 -0.03 0.03 -0.04 4.32 4.11 1ddiA1 THR 336 HG23 -0.65 0.03 -0.08 -0.04 1.22 0.48 1ddiA1 ARG 337 H -0.08 0.23 -0.44 -0.55 8.46 7.61 1ddiA1 ARG 337 HA -0.03 0.09 0.32 -0.75 4.34 3.96 1ddiA1 ARG 337 HB2 -0.02 0.10 -0.21 -0.04 1.90 1.73 1ddiA1 ARG 337 HB3 -0.01 -0.10 0.22 -0.04 1.80 1.86 1ddiA1 ARG 337 HG2 -0.02 -0.09 0.05 -0.04 1.67 1.57 1ddiA1 ARG 337 HG3 -0.03 0.24 0.05 -0.04 1.67 1.88 1ddiA1 ARG 337 HD2 -0.01 -0.07 -0.02 -0.04 3.22 3.08 1ddiA1 ARG 337 HD3 -0.01 -0.07 0.00 -0.04 3.22 3.10 1ddiA1 SER 338 H -0.06 0.14 -0.19 -0.55 8.46 7.80 1ddiA1 SER 338 HA 0.02 0.15 0.22 -0.75 4.49 4.13 1ddiA1 SER 338 HB2 0.04 0.14 0.05 -0.04 3.95 4.13 1ddiA1 SER 338 HB3 0.02 -0.63 -0.05 -0.04 3.93 3.23 1ddiA1 GLU 339 H 0.03 0.19 0.24 -0.55 8.60 8.51 1ddiA1 GLU 339 HA 0.01 0.14 0.13 -0.75 4.29 3.81 1ddiA1 GLU 339 HB2 0.03 0.02 0.21 -0.04 2.09 2.31 1ddiA1 GLU 339 HB3 0.02 0.01 -0.06 -0.04 1.99 1.93 1ddiA1 GLU 339 HG2 0.01 -0.02 0.07 -0.04 2.34 2.36 1ddiA1 GLU 339 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 1ddiA1 THR 340 H 0.04 0.04 -0.09 -0.55 8.28 7.72 1ddiA1 THR 340 HA 0.01 0.09 0.67 -0.75 4.39 4.40 1ddiA1 THR 340 HB 0.05 -0.07 0.15 -0.04 4.32 4.41 1ddiA1 THR 340 HG23 0.08 0.03 -0.07 -0.04 1.22 1.22 1ddiA1 LEU 341 H 0.01 0.09 -0.22 -0.55 8.37 7.70 1ddiA1 LEU 341 HA -0.11 0.20 0.78 -0.75 4.35 4.47 1ddiA1 LEU 341 HB2 0.02 0.03 0.02 -0.04 1.64 1.66 1ddiA1 LEU 341 HB3 -0.09 -0.05 0.01 -0.04 1.64 1.47 1ddiA1 LEU 341 HG 0.03 -0.02 -0.18 -0.04 1.64 1.43 1ddiA1 LEU 341 HD13 0.15 0.02 -0.11 -0.04 0.93 0.95 1ddiA1 LEU 341 HD23 -0.46 0.02 -0.14 -0.04 0.89 0.27 1ddiA1 LEU 342 H -0.01 0.46 -0.19 -0.55 8.37 8.08 1ddiA1 LEU 342 HA -0.01 -0.06 0.19 -0.75 4.35 3.71 1ddiA1 LEU 342 HB2 -0.01 0.41 0.09 -0.04 1.64 2.09 1ddiA1 LEU 342 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1ddiA1 LEU 342 HG -0.01 -0.07 -0.03 -0.04 1.64 1.49 1ddiA1 LEU 342 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1ddiA1 LEU 342 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1ddiA1 PRO 343 HA -0.01 0.04 0.34 -0.51 4.44 4.30 1ddiA1 PRO 343 HB2 -0.01 0.01 -0.22 -0.04 2.28 2.02 1ddiA1 PRO 343 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 1ddiA1 PRO 343 HG2 -0.01 0.11 -0.03 -0.04 2.03 2.05 1ddiA1 PRO 343 HG3 -0.00 0.01 0.02 -0.04 2.03 2.01 1ddiA1 PRO 343 HD2 -0.02 0.03 -0.80 -0.04 3.68 2.85 1ddiA1 PRO 343 HD3 -0.01 0.20 -0.06 -0.04 3.65 3.74 1ddiA1 LEU 344 H -0.04 0.57 -0.44 -0.55 8.37 7.91 1ddiA1 LEU 344 HA -0.01 0.05 0.78 -0.75 4.35 4.41 1ddiA1 LEU 344 HB2 -0.07 0.10 -0.15 -0.04 1.64 1.48 1ddiA1 LEU 344 HB3 -0.02 -0.18 -0.10 -0.04 1.64 1.30 1ddiA1 LEU 344 HG -0.10 0.13 -0.02 -0.04 1.64 1.60 1ddiA1 LEU 344 HD13 -0.35 -0.02 -0.07 -0.04 0.93 0.45 1ddiA1 LEU 344 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.72 1ddiA1 VAL 345 H -0.01 0.48 -0.11 -0.55 8.24 8.05 1ddiA1 VAL 345 HA 0.00 -0.10 0.44 -0.75 4.13 3.72 1ddiA1 VAL 345 HB -0.00 0.17 0.11 -0.04 2.12 2.35 1ddiA1 VAL 345 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.81 1ddiA1 VAL 345 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1ddiA1 GLY 346 H 0.01 0.06 0.13 -0.55 8.43 8.08 1ddiA1 GLY 346 HA2 0.01 -0.04 0.30 -0.51 4.01 3.76 1ddiA1 GLY 346 HA3 0.00 0.12 0.34 -0.51 4.01 3.97 1ddiA1 ASP 347 H 0.01 0.50 -0.39 -0.55 8.40 7.97 1ddiA1 ASP 347 HA 0.01 0.19 1.03 -0.75 4.63 5.11 1ddiA1 ASP 347 HB2 0.00 0.18 -0.10 -0.04 2.71 2.76 1ddiA1 ASP 347 HB3 0.01 0.12 0.18 -0.04 2.70 2.96 1ddiA1 LYS 348 H 0.02 0.27 0.02 -0.55 8.42 8.17 1ddiA1 LYS 348 HA 0.03 0.05 0.26 -0.75 4.32 3.90 1ddiA1 LYS 348 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 1ddiA1 LYS 348 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1ddiA1 LYS 348 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.38 1ddiA1 LYS 348 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1ddiA1 LYS 348 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 1ddiA1 LYS 348 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 1ddiA1 LYS 348 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ddiA1 LYS 348 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1ddiA1 ALA 349 H 0.02 0.14 -0.08 -0.55 8.40 7.94 1ddiA1 ALA 349 HA 0.04 0.03 0.25 -0.75 4.34 3.91 1ddiA1 ALA 349 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1ddiA1 LYS 350 H 0.03 0.12 -0.25 -0.55 8.42 7.77 1ddiA1 LYS 350 HA 0.07 0.04 0.33 -0.75 4.32 4.01 1ddiA1 LYS 350 HB2 0.03 0.18 0.17 -0.04 1.87 2.21 1ddiA1 LYS 350 HB3 0.05 0.03 0.03 -0.04 1.79 1.86 1ddiA1 LYS 350 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 1ddiA1 LYS 350 HG3 0.00 -0.13 0.03 -0.04 1.46 1.33 1ddiA1 LYS 350 HD2 0.00 0.08 0.06 -0.04 1.69 1.79 1ddiA1 LYS 350 HD3 0.01 0.05 -0.00 -0.04 1.68 1.69 1ddiA1 LYS 350 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1ddiA1 LYS 350 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1ddiA1 LEU 351 H 0.06 0.56 -0.09 -0.55 8.37 8.35 1ddiA1 LEU 351 HA 0.10 0.06 0.39 -0.75 4.35 4.14 1ddiA1 LEU 351 HB2 0.05 0.04 0.14 -0.04 1.64 1.82 1ddiA1 LEU 351 HB3 0.06 -0.11 0.06 -0.04 1.64 1.60 1ddiA1 LEU 351 HG 0.02 0.32 0.03 -0.04 1.64 1.97 1ddiA1 LEU 351 HD13 0.02 -0.08 -0.12 -0.04 0.93 0.72 1ddiA1 LEU 351 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1ddiA1 GLN 352 H 0.07 0.70 0.01 -0.55 8.47 8.71 1ddiA1 GLN 352 HA 0.05 -0.09 0.39 -0.75 4.36 3.95 1ddiA1 GLN 352 HB2 0.06 0.13 0.14 -0.04 2.15 2.44 1ddiA1 GLN 352 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 1ddiA1 GLN 352 HG2 0.03 -0.10 0.06 -0.04 2.40 2.36 1ddiA1 GLN 352 HG3 0.04 0.06 0.08 -0.04 2.39 2.53 1ddiA1 GLN 352 HE21 0.02 0.02 -0.02 -0.04 6.97 6.94 1ddiA1 GLN 352 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.63 1ddiA1 HIS 353 H 0.17 0.52 -0.19 -0.55 8.41 8.37 1ddiA1 HIS 353 HA 0.01 -0.01 0.42 -0.75 4.63 4.29 1ddiA1 HIS 353 HB2 0.02 -0.03 0.11 -0.04 3.26 3.32 1ddiA1 HIS 353 HB3 0.05 0.14 0.17 -0.04 3.20 3.51 1ddiA1 HIS 353 HD2 -0.00 -0.04 0.00 -0.04 6.97 6.89 1ddiA1 HIS 353 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 1ddiA1 TYR 354 H 0.28 0.64 -0.09 -0.55 8.29 8.57 1ddiA1 TYR 354 HA 0.05 0.04 0.36 -0.75 4.56 4.26 1ddiA1 TYR 354 HB2 0.09 0.09 0.08 -0.04 3.06 3.28 1ddiA1 TYR 354 HB3 0.05 0.01 0.05 -0.04 2.98 3.05 1ddiA1 TYR 354 HD2 0.06 -0.02 -0.17 -0.04 7.15 6.98 1ddiA1 TYR 354 HE2 0.05 -0.00 -0.10 -0.04 6.85 6.76 1ddiA1 ALA 355 H 0.15 0.52 -0.18 -0.55 8.40 8.34 1ddiA1 ALA 355 HA 0.05 0.12 0.38 -0.75 4.34 4.14 1ddiA1 ALA 355 HB3 0.05 0.02 -0.29 -0.04 1.41 1.15 1ddiA1 ALA 356 H -0.07 0.50 -0.27 -0.55 8.40 8.00 1ddiA1 ALA 356 HA -0.09 -0.03 0.11 -0.75 4.34 3.58 1ddiA1 ALA 356 HB3 -0.11 -0.01 0.15 -0.04 1.41 1.39 1ddiA1 THR 357 H -0.21 0.23 -0.71 -0.55 8.28 7.03 1ddiA1 THR 357 HA -0.19 0.04 0.20 -0.75 4.39 3.69 1ddiA1 THR 357 HB -0.38 0.23 0.11 -0.04 4.32 4.24 1ddiA1 THR 357 HG23 -0.28 0.01 -0.09 -0.04 1.22 0.83 1ddiA1 THR 358 H -0.19 0.32 -0.13 -0.55 8.28 7.73 1ddiA1 THR 358 HA -0.07 0.14 0.95 -0.75 4.39 4.65 1ddiA1 THR 358 HB -0.49 -0.01 0.12 -0.04 4.32 3.90 1ddiA1 THR 358 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.97 1ddiA1 PRO 359 HA 0.01 0.09 0.33 -0.51 4.44 4.37 1ddiA1 PRO 359 HB2 -0.02 -0.21 -0.21 -0.04 2.28 1.80 1ddiA1 PRO 359 HB3 0.06 0.08 0.03 -0.04 2.02 2.15 1ddiA1 PRO 359 HG2 0.04 0.01 -0.02 -0.04 2.03 2.02 1ddiA1 PRO 359 HG3 0.27 0.09 -0.04 -0.04 2.03 2.31 1ddiA1 PRO 359 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 1ddiA1 PRO 359 HD3 0.07 0.28 -0.08 -0.04 3.65 3.88 1ddiA1 ILE 360 H -0.01 0.22 0.07 -0.55 8.25 7.98 1ddiA1 ILE 360 HA -0.07 0.08 0.20 -0.75 4.18 3.62 1ddiA1 ILE 360 HB -0.02 0.15 0.10 -0.04 1.89 2.08 1ddiA1 ILE 360 HG12 -0.03 -0.00 -0.00 -0.04 1.49 1.42 1ddiA1 ILE 360 HG13 -0.00 -0.10 -0.03 -0.04 1.21 1.04 1ddiA1 ILE 360 HG23 -0.08 0.02 -0.19 -0.04 0.93 0.63 1ddiA1 ILE 360 HD13 0.02 0.02 -0.10 -0.04 0.88 0.77 1ddiA1 VAL 361 H -0.06 0.12 -0.10 -0.55 8.24 7.65 1ddiA1 VAL 361 HA -0.11 0.09 0.37 -0.75 4.13 3.73 1ddiA1 VAL 361 HB -0.07 0.01 0.07 -0.04 2.12 2.08 1ddiA1 VAL 361 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.73 1ddiA1 VAL 361 HG23 -0.10 0.01 -0.10 -0.04 0.95 0.72 1ddiA1 ASP 362 H -0.14 0.11 -0.30 -0.55 8.40 7.52 1ddiA1 ASP 362 HA -0.42 0.06 0.60 -0.75 4.63 4.11 1ddiA1 ASP 362 HB2 -0.17 0.10 0.03 -0.04 2.71 2.64 1ddiA1 ASP 362 HB3 -0.67 0.01 0.01 -0.04 2.70 2.01 1ddiA1 MET 363 H -0.09 0.47 -0.24 -0.55 8.47 8.06 1ddiA1 MET 363 HA 0.27 -0.00 0.22 -0.75 4.52 4.26 1ddiA1 MET 363 HB2 0.15 0.03 -0.09 -0.04 2.15 2.19 1ddiA1 MET 363 HB3 -0.13 0.12 0.07 -0.04 2.03 2.05 1ddiA1 MET 363 HG2 -0.31 0.06 -0.21 -0.04 2.63 2.13 1ddiA1 MET 363 HG3 0.19 -0.04 -0.07 -0.04 2.56 2.60 1ddiA1 MET 363 HE3 -0.50 0.01 -0.12 -0.04 2.10 1.45 1ddiA1 VAL 364 H -0.19 0.44 -0.30 -0.55 8.24 7.64 1ddiA1 VAL 364 HA -0.10 0.10 -0.15 -0.75 4.13 3.22 1ddiA1 VAL 364 HB -0.04 0.05 -0.00 -0.04 2.12 2.09 1ddiA1 VAL 364 HG13 -0.29 0.02 -0.04 -0.04 0.97 0.61 1ddiA1 VAL 364 HG23 -0.16 0.01 -0.09 -0.04 0.95 0.66 1ddiA1 ARG 365 H -0.21 0.27 -0.19 -0.55 8.46 7.78 1ddiA1 ARG 365 HA -0.09 -0.01 0.11 -0.75 4.34 3.60 1ddiA1 ARG 365 HB2 -0.25 -0.04 0.08 -0.04 1.90 1.65 1ddiA1 ARG 365 HB3 -0.59 0.06 0.08 -0.04 1.80 1.31 1ddiA1 ARG 365 HG2 -0.02 0.03 -0.22 -0.04 1.67 1.42 1ddiA1 ARG 365 HG3 -0.06 -0.02 0.00 -0.04 1.67 1.55 1ddiA1 ARG 365 HD2 -0.19 -0.02 -0.05 -0.04 3.22 2.92 1ddiA1 ARG 365 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.10 1ddiA1 PHE 366 H -0.21 0.76 -0.07 -0.55 8.34 8.26 1ddiA1 PHE 366 HA 0.06 -0.03 0.56 -0.75 4.62 4.47 1ddiA1 PHE 366 HB2 0.13 0.08 -0.03 -0.04 3.15 3.29 1ddiA1 PHE 366 HB3 0.11 -0.10 0.03 -0.04 3.06 3.05 1ddiA1 PHE 366 HD2 0.06 -0.00 -0.14 -0.04 7.28 7.16 1ddiA1 PHE 366 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.24 1ddiA1 PHE 366 HZ 0.01 -0.08 -0.06 -0.04 7.32 7.15 1ddiA1 SER 367 H 0.15 0.47 -0.44 -0.55 8.46 8.09 1ddiA1 SER 367 HA 0.17 0.17 1.02 -0.75 4.49 5.10 1ddiA1 SER 367 HB2 0.32 -0.04 0.08 -0.04 3.95 4.27 1ddiA1 SER 367 HB3 0.16 -0.21 0.05 -0.04 3.93 3.89 1ddiA1 PRO 368 HA 0.11 0.07 0.58 -0.51 4.44 4.70 1ddiA1 PRO 368 HB2 0.48 -0.05 0.04 -0.04 2.28 2.70 1ddiA1 PRO 368 HB3 0.25 0.09 0.13 -0.04 2.02 2.45 1ddiA1 PRO 368 HG2 0.18 -0.07 0.09 -0.04 2.03 2.19 1ddiA1 PRO 368 HG3 0.19 0.00 0.07 -0.04 2.03 2.25 1ddiA1 PRO 368 HD2 0.15 0.04 0.05 -0.04 3.68 3.88 1ddiA1 PRO 368 HD3 0.16 0.38 -0.15 -0.04 3.65 4.00 1ddiA1 ALA 369 H 0.13 0.33 0.22 -0.55 8.40 8.53 1ddiA1 ALA 369 HA 0.23 -0.00 0.38 -0.75 4.34 4.19 1ddiA1 ALA 369 HB3 0.01 0.04 0.00 -0.04 1.41 1.42 1ddiA1 GLN 370 H 0.21 0.09 0.13 -0.55 8.47 8.36 1ddiA1 GLN 370 HA 0.36 0.18 0.70 -0.75 4.36 4.84 1ddiA1 GLN 370 HB2 0.13 -0.02 0.16 -0.04 2.15 2.38 1ddiA1 GLN 370 HB3 0.14 -0.04 -0.03 -0.04 2.02 2.06 1ddiA1 GLN 370 HG2 0.42 0.12 0.04 -0.04 2.40 2.94 1ddiA1 GLN 370 HG3 0.14 -0.02 0.03 -0.04 2.39 2.50 1ddiA1 GLN 370 HE21 0.05 -0.05 0.01 -0.04 6.97 6.94 1ddiA1 GLN 370 HE22 0.14 0.10 0.02 -0.04 7.69 7.92 1ddiA1 LEU 371 H 0.09 0.34 0.19 -0.55 8.37 8.44 1ddiA1 LEU 371 HA 0.02 0.05 0.56 -0.75 4.35 4.22 1ddiA1 LEU 371 HB2 0.03 0.12 -0.11 -0.04 1.64 1.63 1ddiA1 LEU 371 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1ddiA1 LEU 371 HG 0.01 -0.10 -0.16 -0.04 1.64 1.36 1ddiA1 LEU 371 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 1ddiA1 LEU 371 HD23 0.16 0.01 -0.11 -0.04 0.89 0.91 1ddiA1 ASP 372 H 0.02 0.14 0.07 -0.55 8.40 8.08 1ddiA1 ASP 372 HA 0.03 0.16 0.63 -0.75 4.63 4.69 1ddiA1 ALA 373 H 0.01 0.19 0.17 -0.55 8.40 8.22 1ddiA1 ALA 373 HA -0.01 0.11 0.19 -0.75 4.34 3.87 1ddiA1 ALA 373 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1ddiA1 GLU 374 H -0.01 0.07 -0.16 -0.55 8.60 7.95 1ddiA1 GLU 374 HA -0.04 0.09 0.18 -0.75 4.29 3.76 1ddiA1 ALA 375 H -0.01 0.11 -0.29 -0.55 8.40 7.66 1ddiA1 ALA 375 HA -0.02 0.09 0.41 -0.75 4.34 4.07 1ddiA1 ALA 375 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 1ddiA1 LEU 376 H -0.03 0.44 -0.28 -0.55 8.37 7.95 1ddiA1 LEU 376 HA -0.00 0.05 0.32 -0.75 4.35 3.96 1ddiA1 LEU 376 HB2 -0.02 0.08 -0.04 -0.04 1.64 1.61 1ddiA1 LEU 376 HB3 -0.06 0.11 0.07 -0.04 1.64 1.71 1ddiA1 LEU 376 HG -0.02 0.04 -0.08 -0.04 1.64 1.54 1ddiA1 LEU 376 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.71 1ddiA1 LEU 376 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1ddiA1 ILE 377 H -0.12 0.45 -0.12 -0.55 8.25 7.91 1ddiA1 ILE 377 HA -0.57 0.01 0.31 -0.75 4.18 3.17 1ddiA1 ILE 377 HB -0.16 0.06 0.15 -0.04 1.89 1.91 1ddiA1 ILE 377 HG12 -0.70 0.01 -0.09 -0.04 1.49 0.67 1ddiA1 ILE 377 HG13 -0.21 -0.03 -0.11 -0.04 1.21 0.82 1ddiA1 ILE 377 HG23 -0.23 -0.01 -0.02 -0.04 0.93 0.62 1ddiA1 ILE 377 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 1ddiA1 ASN 378 H -0.10 0.35 -0.36 -0.55 8.53 7.87 1ddiA1 ASN 378 HA -0.04 -0.03 0.08 -0.75 4.76 4.02 1ddiA1 ASN 378 HB2 -0.03 0.07 0.15 -0.04 2.88 3.03 1ddiA1 ASN 378 HB3 -0.02 0.14 0.10 -0.04 2.79 2.96 1ddiA1 ASN 378 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1ddiA1 ASN 378 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1ddiA1 LEU 379 H -0.05 0.34 -0.36 -0.55 8.37 7.75 1ddiA1 LEU 379 HA 0.02 -0.04 0.67 -0.75 4.35 4.25 1ddiA1 LEU 379 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 1ddiA1 LEU 379 HB3 0.00 0.18 0.02 -0.04 1.64 1.80 1ddiA1 LEU 379 HG 0.06 -0.11 -0.03 -0.04 1.64 1.52 1ddiA1 LEU 379 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1ddiA1 LEU 379 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.95 1ddiA1 LEU 380 H -0.11 0.39 -0.19 -0.55 8.37 7.91 1ddiA1 LEU 380 HA 0.06 -0.03 0.67 -0.75 4.35 4.29 1ddiA1 LEU 380 HB2 -0.24 0.13 0.12 -0.04 1.64 1.61 1ddiA1 LEU 380 HB3 0.15 -0.00 -0.04 -0.04 1.64 1.70 1ddiA1 LEU 380 HG 0.07 0.20 0.04 -0.04 1.64 1.92 1ddiA1 LEU 380 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1ddiA1 LEU 380 HD23 -0.06 -0.03 -0.17 -0.04 0.89 0.58 1ddiA1 ARG 381 H 0.14 0.05 0.19 -0.55 8.46 8.29 1ddiA1 ARG 381 HA 0.16 0.18 0.70 -0.75 4.34 4.63 1ddiA1 ARG 381 HB2 0.10 -0.10 0.20 -0.04 1.90 2.07 1ddiA1 ARG 381 HB3 0.08 0.07 0.14 -0.04 1.80 2.05 1ddiA1 ARG 381 HG2 0.08 0.07 0.02 -0.04 1.67 1.79 1ddiA1 ARG 381 HG3 0.08 0.02 -0.00 -0.04 1.67 1.72 1ddiA1 ARG 381 HD2 0.05 -0.00 0.00 -0.04 3.22 3.23 1ddiA1 ARG 381 HD3 0.05 -0.07 -0.01 -0.04 3.22 3.15 1ddiA1 PRO 382 HA -0.33 0.25 0.78 -0.51 4.44 4.63 1ddiA1 PRO 382 HB2 0.02 -0.01 -0.10 -0.04 2.28 2.14 1ddiA1 PRO 382 HB3 -0.07 0.07 0.11 -0.04 2.02 2.09 1ddiA1 PRO 382 HG2 0.05 -0.01 0.08 -0.04 2.03 2.12 1ddiA1 PRO 382 HG3 0.07 0.06 0.13 -0.04 2.03 2.24 1ddiA1 PRO 382 HD2 0.08 0.03 0.21 -0.04 3.68 3.96 1ddiA1 PRO 382 HD3 0.15 0.22 0.26 -0.04 3.65 4.24 1ddiA1 LEU 383 H -0.16 0.54 -0.17 -0.55 8.37 8.04 1ddiA1 LEU 383 HA 0.02 -0.06 0.44 -0.75 4.35 4.00 1ddiA1 LEU 383 HB2 -0.09 -0.03 -0.48 -0.04 1.64 0.99 1ddiA1 LEU 383 HB3 -0.10 -0.01 -0.50 -0.04 1.64 0.98 1ddiA1 LEU 383 HG -0.10 0.24 -0.14 -0.04 1.64 1.61 1ddiA1 LEU 383 HD13 -0.14 -0.01 -0.29 -0.04 0.93 0.44 1ddiA1 LEU 383 HD23 -0.65 0.02 -0.19 -0.04 0.89 0.03 1ddiA1 THR 384 H 0.04 0.18 0.15 -0.55 8.28 8.10 1ddiA1 THR 384 HA -0.34 0.12 0.60 -0.75 4.39 4.02 1ddiA1 THR 384 HB -0.01 -0.01 -0.24 -0.04 4.32 4.02 1ddiA1 THR 384 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 1ddiA1 PRO 385 HA -0.27 0.22 0.28 -0.51 4.44 4.16 1ddiA1 PRO 385 HB2 -0.32 -0.04 -0.20 -0.04 2.28 1.68 1ddiA1 PRO 385 HB3 -1.54 0.04 -0.22 -0.04 2.02 0.26 1ddiA1 PRO 385 HG2 -0.24 -0.02 -0.04 -0.04 2.03 1.70 1ddiA1 PRO 385 HG3 -0.61 0.06 -0.04 -0.04 2.03 1.40 1ddiA1 PRO 385 HD2 -0.56 0.08 0.16 -0.04 3.68 3.32 1ddiA1 PRO 385 HD3 -2.38 0.19 0.09 -0.04 3.65 1.51 1ddiA1 ARG 386 H -0.11 0.44 0.27 -0.55 8.46 8.51 1ddiA1 ARG 386 HA -0.24 0.14 0.86 -0.75 4.34 4.34 1ddiA1 ARG 386 HB2 -0.08 0.03 0.13 -0.04 1.90 1.94 1ddiA1 ARG 386 HB3 -0.64 0.08 0.04 -0.04 1.80 1.24 1ddiA1 ARG 386 HG2 -0.21 -0.17 0.05 -0.04 1.67 1.31 1ddiA1 ARG 386 HG3 -0.23 0.01 0.09 -0.04 1.67 1.50 1ddiA1 ARG 386 HD2 -0.09 0.21 -0.39 -0.04 3.22 2.91 1ddiA1 ARG 386 HD3 -0.24 0.02 0.01 -0.04 3.22 2.96 1ddiA1 LEU 387 H -0.44 0.09 0.13 -0.55 8.37 7.61 1ddiA1 LEU 387 HA -0.35 0.34 0.80 -0.75 4.35 4.39 1ddiA1 LEU 387 HB2 -0.30 -0.05 0.11 -0.04 1.64 1.36 1ddiA1 LEU 387 HB3 -0.31 -0.01 -0.01 -0.04 1.64 1.26 1ddiA1 LEU 387 HG -0.20 -0.00 -0.14 -0.04 1.64 1.26 1ddiA1 LEU 387 HD13 -0.20 0.03 -0.25 -0.04 0.93 0.47 1ddiA1 LEU 387 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.69 1ddiA1 TYR 388 H -0.18 0.67 0.21 -0.55 8.29 8.44 1ddiA1 TYR 388 HA -0.26 0.07 0.36 -0.75 4.56 3.99 1ddiA1 TYR 388 HB2 -0.17 0.04 0.09 -0.04 3.06 2.98 1ddiA1 TYR 388 HB3 -0.14 -0.04 0.02 -0.04 2.98 2.78 1ddiA1 TYR 388 HD2 -0.15 0.05 -0.08 -0.04 7.15 6.93 1ddiA1 TYR 388 HE2 -0.12 -0.03 -0.05 -0.04 6.85 6.60 1ddiA1 SER 389 H -0.18 0.09 0.02 -0.55 8.46 7.84 1ddiA1 SER 389 HA -0.16 0.12 0.47 -0.75 4.49 4.16 1ddiA1 SER 389 HB2 -0.10 -0.08 0.07 -0.04 3.95 3.79 1ddiA1 SER 389 HB3 -0.19 0.11 -0.01 -0.04 3.93 3.80 1ddiA1 ILE 390 H -0.12 0.60 0.35 -0.55 8.25 8.53 1ddiA1 ILE 390 HA -0.12 0.14 0.49 -0.75 4.18 3.93 1ddiA1 ILE 390 HB -0.15 0.10 0.07 -0.04 1.89 1.87 1ddiA1 ILE 390 HG12 -0.34 0.01 -0.10 -0.04 1.49 1.01 1ddiA1 ILE 390 HG13 -0.21 -0.07 -0.08 -0.04 1.21 0.81 1ddiA1 ILE 390 HG23 -0.32 -0.02 -0.08 -0.04 0.93 0.47 1ddiA1 ILE 390 HD13 -0.49 0.00 -0.37 -0.04 0.88 -0.02 1ddiA1 ALA 391 H -0.03 0.81 0.19 -0.55 8.40 8.82 1ddiA1 ALA 391 HA 0.00 0.34 0.85 -0.75 4.34 4.78 1ddiA1 ALA 391 HB3 0.05 -0.05 -0.14 -0.04 1.41 1.23 1ddiA1 SER 392 H 0.00 0.23 -0.16 -0.55 8.46 7.99 1ddiA1 SER 392 HA -0.01 0.19 0.47 -0.75 4.49 4.39 1ddiA1 SER 392 HB2 -0.24 0.09 -0.07 -0.04 3.95 3.70 1ddiA1 SER 392 HB3 -0.28 0.05 -0.15 -0.04 3.93 3.51 1ddiA1 SER 393 H 0.01 0.23 0.12 -0.55 8.46 8.28 1ddiA1 SER 393 HA 0.12 0.19 0.86 -0.75 4.49 4.91 1ddiA1 SER 393 HB2 0.07 0.20 0.07 -0.04 3.95 4.24 1ddiA1 SER 393 HB3 0.03 -0.02 0.01 -0.04 3.93 3.90 1ddiA1 GLN 394 H -0.17 0.23 0.13 -0.55 8.47 8.11 1ddiA1 GLN 394 HA -0.07 0.21 0.53 -0.75 4.36 4.27 1ddiA1 GLN 394 HB2 -0.28 -0.04 0.14 -0.04 2.15 1.93 1ddiA1 GLN 394 HB3 -0.16 0.05 0.12 -0.04 2.02 1.99 1ddiA1 GLN 394 HG2 -0.19 0.22 0.09 -0.04 2.40 2.48 1ddiA1 GLN 394 HG3 -1.21 -0.10 0.07 -0.04 2.39 1.11 1ddiA1 GLN 394 HE21 -0.04 0.24 0.04 -0.04 6.97 7.17 1ddiA1 GLN 394 HE22 0.01 0.13 0.07 -0.04 7.69 7.85 1ddiA1 ALA 395 H -0.05 -0.02 -0.21 -0.55 8.40 7.58 1ddiA1 ALA 395 HA -0.03 0.08 0.44 -0.75 4.34 4.08 1ddiA1 ALA 395 HB3 -0.02 0.00 0.05 -0.04 1.41 1.41 1ddiA1 GLU 396 H -0.02 0.08 -0.34 -0.55 8.60 7.78 1ddiA1 GLU 396 HA -0.00 0.11 0.72 -0.75 4.29 4.37 1ddiA1 GLU 396 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 1ddiA1 GLU 396 HB3 -0.01 0.00 0.13 -0.04 1.99 2.07 1ddiA1 GLU 396 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 1ddiA1 GLU 396 HG3 -0.00 -0.06 -0.19 -0.04 2.34 2.05 1ddiA1 VAL 397 H -0.05 0.41 0.19 -0.55 8.24 8.25 1ddiA1 VAL 397 HA -0.02 0.04 0.51 -0.75 4.13 3.91 1ddiA1 VAL 397 HB -0.13 0.14 0.05 -0.04 2.12 2.13 1ddiA1 VAL 397 HG13 -0.12 -0.08 -0.26 -0.04 0.97 0.48 1ddiA1 VAL 397 HG23 -0.31 -0.03 -0.13 -0.04 0.95 0.44 1ddiA1 GLU 398 H 0.02 -0.02 -0.19 -0.55 8.60 7.87 1ddiA1 GLU 398 HA -0.02 0.40 1.14 -0.75 4.29 5.05 1ddiA1 GLU 398 HB2 0.01 -0.19 0.02 -0.04 2.09 1.89 1ddiA1 GLU 398 HB3 -0.00 -0.05 0.14 -0.04 1.99 2.04 1ddiA1 GLU 398 HG2 -0.01 0.08 -0.08 -0.04 2.34 2.28 1ddiA1 GLU 398 HG3 -0.01 0.14 -0.65 -0.04 2.34 1.78 1ddiA1 ASN 399 H 0.02 0.11 0.11 -0.55 8.53 8.22 1ddiA1 ASN 399 HA 0.03 0.21 0.23 -0.75 4.76 4.47 1ddiA1 ASN 399 HB2 0.03 0.13 0.15 -0.04 2.88 3.14 1ddiA1 ASN 399 HB3 0.02 0.03 0.09 -0.04 2.79 2.88 1ddiA1 ASN 399 HD21 0.02 -0.07 0.05 -0.04 7.03 7.00 1ddiA1 ASN 399 HD22 0.02 0.46 0.14 -0.04 7.74 8.32 1ddiA1 GLU 400 H 0.06 0.75 -0.47 -0.55 8.60 8.39 1ddiA1 GLU 400 HA 0.08 0.13 1.08 -0.75 4.29 4.82 1ddiA1 GLU 400 HB2 0.04 -0.07 -0.13 -0.04 2.09 1.89 1ddiA1 GLU 400 HB3 0.22 0.05 -0.04 -0.04 1.99 2.18 1ddiA1 GLU 400 HG2 0.09 0.04 -0.02 -0.04 2.34 2.41 1ddiA1 GLU 400 HG3 0.07 -0.20 -0.34 -0.04 2.34 1.83 1ddiA1 VAL 401 H 0.08 0.77 0.31 -0.55 8.24 8.85 1ddiA1 VAL 401 HA 0.02 0.33 1.11 -0.75 4.13 4.84 1ddiA1 VAL 401 HB -0.11 -0.02 -0.43 -0.04 2.12 1.52 1ddiA1 VAL 401 HG13 -0.55 0.00 -0.10 -0.04 0.97 0.29 1ddiA1 VAL 401 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 1ddiA1 HIS 402 H -0.03 0.13 0.02 -0.55 8.41 7.98 1ddiA1 HIS 402 HA -0.15 0.43 1.10 -0.75 4.63 5.26 1ddiA1 HIS 402 HB2 -0.01 -0.06 -0.27 -0.04 3.26 2.88 1ddiA1 HIS 402 HB3 -0.07 0.05 -0.10 -0.04 3.20 3.04 1ddiA1 HIS 402 HD2 -0.02 -0.00 -0.73 -0.04 6.97 6.17 1ddiA1 HIS 402 HE1 0.08 0.03 -0.12 -0.04 7.75 7.69 1ddiA1 VAL 403 H -0.17 0.52 0.36 -0.55 8.24 8.40 1ddiA1 VAL 403 HA -0.02 0.16 0.64 -0.75 4.13 4.15 1ddiA1 VAL 403 HB -0.12 -0.02 -0.37 -0.04 2.12 1.57 1ddiA1 VAL 403 HG13 -0.25 -0.01 -0.18 -0.04 0.97 0.50 1ddiA1 VAL 403 HG23 -0.06 0.04 -0.18 -0.04 0.95 0.71 1ddiA1 THR 404 H 0.04 0.26 0.06 -0.55 8.28 8.09 1ddiA1 THR 404 HA 0.09 0.29 1.02 -0.75 4.39 5.04 1ddiA1 THR 404 HB 0.17 0.01 0.23 -0.04 4.32 4.70 1ddiA1 THR 404 HG23 0.22 -0.02 -0.10 -0.04 1.22 1.28 1ddiA1 VAL 405 H -0.05 0.79 0.22 -0.55 8.24 8.65 1ddiA1 VAL 405 HA -0.02 0.14 0.92 -0.75 4.13 4.42 1ddiA1 VAL 405 HB -0.16 0.02 0.09 -0.04 2.12 2.02 1ddiA1 VAL 405 HG13 -0.18 0.01 -0.19 -0.04 0.97 0.57 1ddiA1 VAL 405 HG23 -0.55 0.01 -0.21 -0.04 0.95 0.16 1ddiA1 GLY 406 H 0.09 0.15 0.16 -0.55 8.43 8.28 1ddiA1 GLY 406 HA2 0.04 0.10 0.78 -0.51 4.01 4.42 1ddiA1 GLY 406 HA3 0.07 -0.06 0.37 -0.51 4.01 3.88 1ddiA1 VAL 407 H 0.02 0.81 0.34 -0.55 8.24 8.85 1ddiA1 VAL 407 HA 0.01 0.05 1.08 -0.75 4.13 4.52 1ddiA1 VAL 407 HB -0.02 -0.02 -0.11 -0.04 2.12 1.93 1ddiA1 VAL 407 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 1ddiA1 VAL 407 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 1ddiA1 VAL 408 H 0.03 0.06 0.18 -0.55 8.24 7.96 1ddiA1 VAL 408 HA 0.07 0.10 0.71 -0.75 4.13 4.25 1ddiA1 VAL 408 HB 0.06 -0.24 0.28 -0.04 2.12 2.18 1ddiA1 VAL 408 HG13 0.17 0.03 -0.12 -0.04 0.97 1.00 1ddiA1 VAL 408 HG23 0.04 0.03 0.11 -0.04 0.95 1.08 1ddiA1 ARG 409 H 0.10 0.26 0.17 -0.55 8.46 8.45 1ddiA1 ARG 409 HA -0.01 0.26 0.96 -0.75 4.34 4.80 1ddiA1 ARG 409 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 1ddiA1 ARG 409 HB3 -0.01 0.04 0.05 -0.04 1.80 1.84 1ddiA1 ARG 409 HG2 -0.02 0.08 -0.09 -0.04 1.67 1.59 1ddiA1 ARG 409 HG3 0.01 -0.04 -0.51 -0.04 1.67 1.09 1ddiA1 ARG 409 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1ddiA1 ARG 409 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 1ddiA1 TYR 410 H -0.24 0.67 0.37 -0.55 8.29 8.55 1ddiA1 TYR 410 HA -0.00 0.08 0.45 -0.75 4.56 4.33 1ddiA1 TYR 410 HB2 -0.01 -0.00 0.18 -0.04 3.06 3.19 1ddiA1 TYR 410 HB3 -0.01 0.11 0.07 -0.04 2.98 3.11 1ddiA1 TYR 410 HD2 -0.02 0.01 -0.37 -0.04 7.15 6.74 1ddiA1 TYR 410 HE2 -0.03 -0.02 -0.23 -0.04 6.85 6.53 1ddiA1 ASP 411 H 0.16 0.23 0.20 -0.55 8.40 8.44 1ddiA1 ASP 411 HA -0.11 0.27 0.82 -0.75 4.63 4.86 1ddiA1 ASP 411 HB2 -0.02 0.11 -0.35 -0.04 2.71 2.40 1ddiA1 ASP 411 HB3 -0.02 -0.01 -0.24 -0.04 2.70 2.39 1ddiA1 VAL 412 H -0.02 0.72 0.17 -0.55 8.24 8.56 1ddiA1 VAL 412 HA 0.09 0.19 0.86 -0.75 4.13 4.52 1ddiA1 VAL 412 HB 0.00 -0.02 0.14 -0.04 2.12 2.19 1ddiA1 VAL 412 HG13 0.15 0.01 0.00 -0.04 0.97 1.09 1ddiA1 VAL 412 HG23 0.13 0.01 -0.09 -0.04 0.95 0.96 1ddiA1 GLU 413 H 0.07 0.19 0.04 -0.55 8.60 8.35 1ddiA1 GLU 413 HA 0.06 0.04 0.34 -0.75 4.29 3.98 1ddiA1 GLU 413 HB2 0.08 0.13 -0.32 -0.04 2.09 1.94 1ddiA1 GLU 413 HB3 0.08 0.03 0.16 -0.04 1.99 2.22 1ddiA1 GLU 413 HG2 0.10 0.01 0.04 -0.04 2.34 2.45 1ddiA1 GLU 413 HG3 0.21 -0.06 -0.12 -0.04 2.34 2.32 1ddiA1 GLY 414 H 0.02 0.03 -0.38 -0.55 8.43 7.56 1ddiA1 GLY 414 HA2 0.01 -0.04 0.24 -0.51 4.01 3.70 1ddiA1 GLY 414 HA3 0.01 0.17 0.46 -0.51 4.01 4.13 1ddiA1 ARG 415 H -0.01 0.76 -0.32 -0.55 8.46 8.34 1ddiA1 ARG 415 HA -0.04 0.09 0.84 -0.75 4.34 4.47 1ddiA1 ARG 415 HB2 -0.05 -0.01 0.16 -0.04 1.90 1.95 1ddiA1 ARG 415 HB3 -0.06 0.00 0.08 -0.04 1.80 1.77 1ddiA1 ARG 415 HG2 -0.03 -0.01 -0.00 -0.04 1.67 1.59 1ddiA1 ARG 415 HG3 -0.01 0.11 -0.06 -0.04 1.67 1.67 1ddiA1 ARG 415 HD2 -0.06 -0.04 -0.01 -0.04 3.22 3.06 1ddiA1 ARG 415 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.14 1ddiA1 ALA 416 H -0.05 0.18 0.08 -0.55 8.40 8.06 1ddiA1 ALA 416 HA -0.11 0.14 0.80 -0.75 4.34 4.42 1ddiA1 ALA 416 HB3 -0.07 0.00 0.07 -0.04 1.41 1.37 1ddiA1 ARG 417 H -0.32 0.71 0.40 -0.55 8.46 8.70 1ddiA1 ARG 417 HA -0.25 0.12 0.80 -0.75 4.34 4.26 1ddiA1 ARG 417 HB2 -1.51 -0.02 -0.18 -0.04 1.90 0.15 1ddiA1 ARG 417 HB3 -0.64 -0.01 -0.07 -0.04 1.80 1.04 1ddiA1 ARG 417 HG2 -0.22 0.12 -0.41 -0.04 1.67 1.11 1ddiA1 ARG 417 HG3 -0.16 -0.01 -0.17 -0.04 1.67 1.28 1ddiA1 ARG 417 HD2 -0.13 -0.07 -0.04 -0.04 3.22 2.94 1ddiA1 ARG 417 HD3 -0.16 0.16 -0.04 -0.04 3.22 3.13 1ddiA1 ALA 418 H -0.16 0.22 0.15 -0.55 8.40 8.06 1ddiA1 ALA 418 HA -0.07 0.13 0.48 -0.75 4.34 4.12 1ddiA1 ALA 418 HB3 -0.06 0.02 0.00 -0.04 1.41 1.33 1ddiA1 GLY 419 H 0.03 0.39 0.25 -0.55 8.43 8.55 1ddiA1 GLY 419 HA2 0.02 0.12 0.61 -0.51 4.01 4.25 1ddiA1 GLY 419 HA3 -0.00 -0.05 0.40 -0.51 4.01 3.85 1ddiA1 GLY 420 H -0.09 0.15 0.20 -0.55 8.43 8.15 1ddiA1 GLY 420 HA2 -0.00 0.12 0.29 -0.51 4.01 3.91 1ddiA1 GLY 420 HA3 -0.14 0.08 0.28 -0.51 4.01 3.72 1ddiA1 ALA 421 H -0.60 0.10 0.03 -0.55 8.40 7.38 1ddiA1 ALA 421 HA -0.39 0.19 0.46 -0.75 4.34 3.84 1ddiA1 ALA 421 HB3 -0.32 0.05 0.02 -0.04 1.41 1.12 1ddiA1 SER 422 H -0.07 0.01 -0.17 -0.55 8.46 7.68 1ddiA1 SER 422 HA -0.08 0.15 0.40 -0.75 4.49 4.21 1ddiA1 SER 422 HB2 -0.02 0.08 0.01 -0.04 3.95 3.98 1ddiA1 SER 422 HB3 0.06 0.03 0.11 -0.04 3.93 4.09 1ddiA1 SER 423 H -0.02 0.30 -0.35 -0.55 8.46 7.84 1ddiA1 SER 423 HA -0.03 0.07 0.29 -0.75 4.49 4.07 1ddiA1 SER 423 HB2 -0.02 -0.01 -0.01 -0.04 3.95 3.87 1ddiA1 SER 423 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.90 1ddiA1 PHE 424 H 0.13 0.31 -0.24 -0.55 8.34 7.98 1ddiA1 PHE 424 HA -0.03 -0.03 0.48 -0.75 4.62 4.28 1ddiA1 PHE 424 HB2 0.07 0.13 0.20 -0.04 3.15 3.51 1ddiA1 PHE 424 HB3 0.00 0.05 0.22 -0.04 3.06 3.29 1ddiA1 PHE 424 HD2 -0.01 0.01 0.00 -0.04 7.28 7.24 1ddiA1 PHE 424 HE2 -0.03 -0.05 0.03 -0.04 7.38 7.28 1ddiA1 PHE 424 HZ -0.01 0.00 0.03 -0.04 7.32 7.30 1ddiA1 LEU 425 H 0.04 0.37 -0.27 -0.55 8.37 7.96 1ddiA1 LEU 425 HA -0.27 0.16 0.30 -0.75 4.35 3.79 1ddiA1 LEU 425 HB2 -0.13 0.01 0.11 -0.04 1.64 1.58 1ddiA1 LEU 425 HB3 -0.16 -0.05 -0.01 -0.04 1.64 1.38 1ddiA1 LEU 425 HG 0.11 0.08 0.02 -0.04 1.64 1.81 1ddiA1 LEU 425 HD13 -0.30 -0.04 -0.10 -0.04 0.93 0.45 1ddiA1 LEU 425 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 1ddiA1 ALA 426 H -0.08 0.22 -0.29 -0.55 8.40 7.71 1ddiA1 ALA 426 HA -0.10 0.02 -0.11 -0.75 4.34 3.40 1ddiA1 ALA 426 HB3 -0.06 -0.05 -0.01 -0.04 1.41 1.24 1ddiA1 ASP 427 H -0.10 0.45 -0.26 -0.55 8.40 7.94 1ddiA1 ASP 427 HA -0.08 0.26 1.19 -0.75 4.63 5.26 1ddiA1 ASP 427 HB2 -0.05 0.05 -0.14 -0.04 2.71 2.53 1ddiA1 ASP 427 HB3 -0.05 -0.09 -0.03 -0.04 2.70 2.49 1ddiA1 ARG 428 H -0.20 0.48 -0.07 -0.55 8.46 8.11 1ddiA1 ARG 428 HA -0.09 0.16 0.88 -0.75 4.34 4.53 1ddiA1 ARG 428 HB2 -0.09 0.10 0.02 -0.04 1.90 1.88 1ddiA1 ARG 428 HB3 -0.03 -0.19 0.14 -0.04 1.80 1.68 1ddiA1 ARG 428 HG2 -0.03 0.03 -0.16 -0.04 1.67 1.48 1ddiA1 ARG 428 HG3 -0.02 0.07 -0.18 -0.04 1.67 1.49 1ddiA1 ARG 428 HD2 0.04 -0.03 0.01 -0.04 3.22 3.19 1ddiA1 ARG 428 HD3 0.02 -0.10 -0.04 -0.04 3.22 3.06 1ddiA1 VAL 429 H -0.10 0.02 0.01 -0.55 8.24 7.63 1ddiA1 VAL 429 HA -0.16 -0.12 0.48 -0.75 4.13 3.58 1ddiA1 GLU 430 H -0.42 0.21 0.11 -0.55 8.60 7.95 1ddiA1 GLU 430 HA -0.14 -0.34 0.39 -0.75 4.29 3.44 1ddiA1 GLU 431 H -0.08 -0.10 0.03 -0.55 8.60 7.91 1ddiA1 GLU 431 HA -0.06 0.08 0.35 -0.75 4.29 3.90 1ddiA1 GLU 432 H -0.04 -0.05 -0.08 -0.55 8.60 7.88 1ddiA1 GLU 432 HA -0.04 0.34 0.45 -0.75 4.29 4.29 1ddiA1 GLU 432 HB2 -0.03 -0.06 0.15 -0.04 2.09 2.10 1ddiA1 GLU 432 HB3 -0.02 -0.06 0.18 -0.04 1.99 2.05 1ddiA1 GLU 432 HG2 -0.02 0.06 0.19 -0.04 2.34 2.53 1ddiA1 GLU 432 HG3 -0.03 0.08 0.04 -0.04 2.34 2.39 1ddiA1 GLY 433 H -0.02 0.02 0.12 -0.55 8.43 8.01 1ddiA1 GLY 433 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.85 1ddiA1 GLY 433 HA3 -0.03 0.39 0.01 -0.51 4.01 3.86 1ddiA1 GLU 434 H 0.03 0.06 0.14 -0.55 8.60 8.28 1ddiA1 GLU 434 HA 0.04 0.19 -0.00 -0.75 4.29 3.76 1ddiA1 GLU 434 HB2 0.09 -0.09 0.13 -0.04 2.09 2.18 1ddiA1 GLU 434 HB3 0.12 0.00 -0.18 -0.04 1.99 1.89 1ddiA1 GLU 434 HG2 0.06 0.10 -0.05 -0.04 2.34 2.41 1ddiA1 GLU 434 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.26 1ddiA1 VAL 435 H 0.07 0.75 0.26 -0.55 8.24 8.77 1ddiA1 VAL 435 HA 0.23 0.13 0.76 -0.75 4.13 4.51 1ddiA1 VAL 435 HB 0.07 -0.10 -0.13 -0.04 2.12 1.91 1ddiA1 VAL 435 HG13 0.19 0.02 -0.16 -0.04 0.97 0.98 1ddiA1 VAL 435 HG23 0.02 0.04 -0.31 -0.04 0.95 0.66 1ddiA1 ARG 436 H 0.23 0.17 0.10 -0.55 8.46 8.40 1ddiA1 ARG 436 HA 0.15 0.39 0.73 -0.75 4.34 4.85 1ddiA1 ARG 436 HB2 0.26 -0.06 0.13 -0.04 1.90 2.18 1ddiA1 ARG 436 HB3 0.24 0.04 -0.09 -0.04 1.80 1.95 1ddiA1 ARG 436 HG2 0.07 0.09 -0.17 -0.04 1.67 1.62 1ddiA1 ARG 436 HG3 0.13 -0.09 -0.15 -0.04 1.67 1.52 1ddiA1 ARG 436 HD2 0.16 -0.02 -0.07 -0.04 3.22 3.25 1ddiA1 ARG 436 HD3 -0.06 0.02 -0.06 -0.04 3.22 3.08 1ddiA1 VAL 437 H 0.17 0.49 0.34 -0.55 8.24 8.69 1ddiA1 VAL 437 HA 0.10 0.38 0.79 -0.75 4.13 4.65 1ddiA1 VAL 437 HB 0.07 0.07 -0.02 -0.04 2.12 2.20 1ddiA1 VAL 437 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 1ddiA1 VAL 437 HG23 0.03 -0.00 -0.34 -0.04 0.95 0.60 1ddiA1 PHE 438 H -0.34 0.55 0.38 -0.55 8.34 8.38 1ddiA1 PHE 438 HA 0.08 0.14 0.54 -0.75 4.62 4.62 1ddiA1 PHE 438 HB2 0.13 -0.02 -0.11 -0.04 3.15 3.11 1ddiA1 PHE 438 HB3 0.18 0.23 -0.33 -0.04 3.06 3.09 1ddiA1 PHE 438 HD2 0.15 0.11 -0.37 -0.04 7.28 7.13 1ddiA1 PHE 438 HE2 -0.22 0.01 -0.20 -0.04 7.38 6.93 1ddiA1 PHE 438 HZ -0.20 0.02 -0.13 -0.04 7.32 6.97 1ddiA1 ILE 439 H 0.23 0.27 0.12 -0.55 8.25 8.32 1ddiA1 ILE 439 HA -0.18 0.20 1.03 -0.75 4.18 4.48 1ddiA1 ILE 439 HB -0.15 0.04 0.07 -0.04 1.89 1.81 1ddiA1 ILE 439 HG12 0.07 -0.11 -0.13 -0.04 1.49 1.29 1ddiA1 ILE 439 HG13 0.11 0.29 -0.05 -0.04 1.21 1.52 1ddiA1 ILE 439 HG23 -0.39 -0.01 -0.26 -0.04 0.93 0.22 1ddiA1 ILE 439 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 1ddiA1 GLU 440 H -0.19 0.83 0.22 -0.55 8.60 8.90 1ddiA1 GLU 440 HA 0.09 0.12 0.65 -0.75 4.29 4.41 1ddiA1 GLU 440 HB2 -0.04 -0.05 -0.10 -0.04 2.09 1.86 1ddiA1 GLU 440 HB3 -0.10 -0.08 0.13 -0.04 1.99 1.89 1ddiA1 GLU 440 HG2 -0.02 -0.06 -0.05 -0.04 2.34 2.17 1ddiA1 GLU 440 HG3 0.03 0.14 -0.12 -0.04 2.34 2.34 1ddiA1 HIS 441 H 0.09 0.20 0.18 -0.55 8.41 8.33 1ddiA1 HIS 441 HA 0.08 0.02 0.49 -0.75 4.63 4.47 1ddiA1 HIS 441 HB2 0.08 -0.00 0.09 -0.04 3.26 3.38 1ddiA1 HIS 441 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.20 1ddiA1 HIS 441 HD2 0.08 -0.06 -0.00 -0.04 6.97 6.95 1ddiA1 HIS 441 HE1 0.13 0.10 0.06 -0.04 7.75 7.99 1ddiA1 ASN 442 H 0.16 0.21 0.07 -0.55 8.53 8.42 1ddiA1 ASN 442 HA 0.12 0.09 0.74 -0.75 4.76 4.96 1ddiA1 ASN 442 HB2 0.05 0.02 -0.10 -0.04 2.88 2.82 1ddiA1 ASN 442 HB3 0.13 0.23 0.11 -0.04 2.79 3.22 1ddiA1 ASN 442 HD21 0.06 0.04 -0.03 -0.04 7.03 7.06 1ddiA1 ASN 442 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 1ddiA1 ASP 443 H 0.12 0.18 -0.02 -0.55 8.40 8.14 1ddiA1 ASP 443 HA 0.13 0.16 0.46 -0.75 4.63 4.63 1ddiA1 ASP 443 HB2 0.08 -0.01 0.03 -0.04 2.71 2.77 1ddiA1 ASP 443 HB3 0.08 0.06 0.08 -0.04 2.70 2.88 1ddiA1 ASN 444 H 0.14 0.02 -0.39 -0.55 8.53 7.75 1ddiA1 ASN 444 HA 0.12 0.25 0.84 -0.75 4.76 5.21 1ddiA1 ASN 444 HB2 0.12 -0.02 0.03 -0.04 2.88 2.98 1ddiA1 ASN 444 HB3 0.10 0.03 0.20 -0.04 2.79 3.08 1ddiA1 ASN 444 HD21 0.06 0.00 -0.03 -0.04 7.03 7.02 1ddiA1 ASN 444 HD22 0.07 0.00 0.01 -0.04 7.74 7.78 1ddiA1 PHE 445 H 0.26 0.33 -0.57 -0.55 8.34 7.82 1ddiA1 PHE 445 HA 0.29 0.07 0.26 -0.75 4.62 4.48 1ddiA1 PHE 445 HB2 0.12 -0.00 -0.13 -0.04 3.15 3.10 1ddiA1 PHE 445 HB3 0.14 0.08 0.22 -0.04 3.06 3.46 1ddiA1 PHE 445 HD2 0.17 0.02 -0.17 -0.04 7.28 7.26 1ddiA1 PHE 445 HE2 -0.18 -0.02 -0.23 -0.04 7.38 6.92 1ddiA1 PHE 445 HZ 0.17 -0.06 -0.28 -0.04 7.32 7.11 1ddiA1 ARG 446 H 0.20 0.30 -0.03 -0.55 8.46 8.38 1ddiA1 ARG 446 HA 0.13 0.23 0.97 -0.75 4.34 4.92 1ddiA1 ARG 446 HB2 0.10 0.01 -0.09 -0.04 1.90 1.89 1ddiA1 ARG 446 HB3 0.03 0.12 -0.11 -0.04 1.80 1.79 1ddiA1 ARG 446 HG2 0.15 -0.16 -0.35 -0.04 1.67 1.27 1ddiA1 ARG 446 HG3 0.09 -0.02 -0.05 -0.04 1.67 1.65 1ddiA1 ARG 446 HD2 0.08 -0.05 0.01 -0.04 3.22 3.22 1ddiA1 ARG 446 HD3 0.18 0.33 0.05 -0.04 3.22 3.74 1ddiA1 LEU 447 H -0.36 0.06 0.05 -0.55 8.37 7.58 1ddiA1 LEU 447 HA -0.50 0.06 0.26 -0.75 4.35 3.41 1ddiA1 LEU 447 HB2 -0.32 -0.10 -0.01 -0.04 1.64 1.17 1ddiA1 LEU 447 HB3 -0.30 0.23 -0.10 -0.04 1.64 1.43 1ddiA1 LEU 447 HG -1.80 -0.11 -0.06 -0.04 1.64 -0.36 1ddiA1 LEU 447 HD13 -0.25 -0.01 -0.03 -0.04 0.93 0.60 1ddiA1 LEU 447 HD23 -0.49 0.02 -0.06 -0.04 0.89 0.31 1ddiA1 PRO 448 HA -0.14 0.02 0.44 -0.51 4.44 4.25 1ddiA1 PRO 448 HB2 -0.19 0.16 0.06 -0.04 2.28 2.27 1ddiA1 PRO 448 HB3 -0.38 0.02 0.17 -0.04 2.02 1.79 1ddiA1 PRO 448 HG2 -0.24 0.16 0.01 -0.04 2.03 1.91 1ddiA1 PRO 448 HG3 -0.90 0.04 0.11 -0.04 2.03 1.23 1ddiA1 PRO 448 HD2 -0.20 0.06 0.10 -0.04 3.68 3.60 1ddiA1 PRO 448 HD3 -0.12 0.04 0.17 -0.04 3.65 3.70 1ddiA1 ALA 449 H -0.02 -0.00 0.20 -0.55 8.40 8.03 1ddiA1 ALA 449 HA -0.04 0.03 0.49 -0.75 4.34 4.07 1ddiA1 ALA 449 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1ddiA1 ASN 450 H -0.04 0.08 0.05 -0.55 8.53 8.08 1ddiA1 ASN 450 HA -0.03 -0.08 0.28 -0.75 4.76 4.18 1ddiA1 PRO 451 HA -0.05 0.18 0.08 -0.51 4.44 4.13 1ddiA1 PRO 451 HB2 -0.03 0.06 0.09 -0.04 2.28 2.36 1ddiA1 PRO 451 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1ddiA1 PRO 451 HG2 -0.02 0.06 0.08 -0.04 2.03 2.10 1ddiA1 PRO 451 HG3 -0.03 0.05 0.10 -0.04 2.03 2.12 1ddiA1 PRO 451 HD2 -0.03 0.12 0.18 -0.04 3.68 3.91 1ddiA1 PRO 451 HD3 -0.03 -0.16 0.28 -0.04 3.65 3.70 1ddiA1 GLU 452 H -0.05 0.04 -0.46 -0.55 8.60 7.58 1ddiA1 GLU 452 HA -0.05 0.14 0.85 -0.75 4.29 4.48 1ddiA1 GLU 452 HB2 -0.04 -0.03 -0.02 -0.04 2.09 1.96 1ddiA1 GLU 452 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 1ddiA1 GLU 452 HG2 -0.04 0.07 -0.07 -0.04 2.34 2.26 1ddiA1 GLU 452 HG3 -0.03 -0.08 -0.16 -0.04 2.34 2.03 1ddiA1 THR 453 H -0.06 0.26 -0.01 -0.55 8.28 7.92 1ddiA1 THR 453 HA -0.05 0.14 0.61 -0.75 4.39 4.34 1ddiA1 THR 453 HB -0.14 0.05 0.16 -0.04 4.32 4.36 1ddiA1 THR 453 HG23 -0.03 0.05 0.02 -0.04 1.22 1.22 1ddiA1 PRO 454 HA -0.02 0.18 0.58 -0.51 4.44 4.67 1ddiA1 PRO 454 HB2 0.13 -0.07 0.01 -0.04 2.28 2.31 1ddiA1 PRO 454 HB3 -0.56 -0.06 0.12 -0.04 2.02 1.48 1ddiA1 PRO 454 HG2 -0.16 0.09 0.00 -0.04 2.03 1.91 1ddiA1 PRO 454 HG3 -0.31 0.00 0.14 -0.04 2.03 1.83 1ddiA1 PRO 454 HD2 0.01 0.13 -0.09 -0.04 3.68 3.69 1ddiA1 PRO 454 HD3 -0.08 0.18 0.31 -0.04 3.65 4.03 1ddiA1 VAL 455 H 0.30 0.68 0.29 -0.55 8.24 8.96 1ddiA1 VAL 455 HA 0.34 0.22 0.44 -0.75 4.13 4.38 1ddiA1 VAL 455 HB 0.47 0.03 0.16 -0.04 2.12 2.74 1ddiA1 VAL 455 HG13 0.07 0.06 -0.10 -0.04 0.97 0.96 1ddiA1 VAL 455 HG23 0.23 -0.06 -0.20 -0.04 0.95 0.89 1ddiA1 ILE 456 H 0.32 0.93 0.26 -0.55 8.25 9.21 1ddiA1 ILE 456 HA 0.16 0.17 1.09 -0.75 4.18 4.85 1ddiA1 ILE 456 HB 0.06 0.09 0.08 -0.04 1.89 2.07 1ddiA1 ILE 456 HG12 -0.16 -0.05 -0.14 -0.04 1.49 1.10 1ddiA1 ILE 456 HG13 0.45 -0.00 -0.41 -0.04 1.21 1.21 1ddiA1 ILE 456 HG23 -0.31 -0.04 -0.21 -0.04 0.93 0.33 1ddiA1 ILE 456 HD13 0.09 0.00 -0.18 -0.04 0.88 0.75 1ddiA1 MET 457 H -0.06 0.68 0.33 -0.55 8.47 8.87 1ddiA1 MET 457 HA -0.42 0.19 0.93 -0.75 4.52 4.47 1ddiA1 MET 457 HB2 -0.31 0.08 0.12 -0.04 2.15 1.99 1ddiA1 MET 457 HB3 -1.51 -0.07 -0.09 -0.04 2.03 0.31 1ddiA1 MET 457 HG2 -0.48 0.02 -0.22 -0.04 2.63 1.91 1ddiA1 MET 457 HG3 0.01 0.00 -0.47 -0.04 2.56 2.06 1ddiA1 MET 457 HE3 0.08 0.03 -0.23 -0.04 2.10 1.93 1ddiA1 ILE 458 H -0.19 0.81 0.30 -0.55 8.25 8.61 1ddiA1 ILE 458 HA -0.02 0.13 1.07 -0.75 4.18 4.61 1ddiA1 ILE 458 HB -0.00 0.05 0.28 -0.04 1.89 2.18 1ddiA1 ILE 458 HG12 -0.44 -0.05 -0.15 -0.04 1.49 0.81 1ddiA1 ILE 458 HG13 -0.20 0.02 -0.33 -0.04 1.21 0.66 1ddiA1 ILE 458 HG23 -0.09 -0.05 -0.08 -0.04 0.93 0.68 1ddiA1 ILE 458 HD13 -0.22 -0.00 -0.15 -0.04 0.88 0.47 1ddiA1 GLY 459 H 0.15 0.53 0.19 -0.55 8.43 8.76 1ddiA1 GLY 459 HA2 0.26 0.35 0.83 -0.51 4.01 4.93 1ddiA1 GLY 459 HA3 0.55 0.13 0.07 -0.51 4.01 4.25 1ddiA1 PRO 460 HA -0.41 -0.09 0.57 -0.51 4.44 4.00 1ddiA1 PRO 460 HB2 -0.13 -0.01 -0.04 -0.04 2.28 2.06 1ddiA1 PRO 460 HB3 -0.25 -0.07 0.11 -0.04 2.02 1.76 1ddiA1 PRO 460 HG2 -0.06 -0.06 0.06 -0.04 2.03 1.93 1ddiA1 PRO 460 HG3 -0.08 -0.05 0.02 -0.04 2.03 1.88 1ddiA1 PRO 460 HD2 0.03 0.29 0.13 -0.04 3.68 4.10 1ddiA1 PRO 460 HD3 0.01 0.11 -0.08 -0.04 3.65 3.65 1ddiA1 GLY 461 H -0.38 0.49 0.44 -0.55 8.43 8.43 1ddiA1 GLY 461 HA2 0.17 0.06 0.52 -0.51 4.01 4.25 1ddiA1 GLY 461 HA3 0.07 -0.05 0.45 -0.51 4.01 3.97 1ddiA1 THR 462 H 0.15 0.09 0.27 -0.55 8.28 8.25 1ddiA1 THR 462 HA 0.22 0.10 0.22 -0.75 4.39 4.18 1ddiA1 THR 462 HB 0.16 0.15 0.21 -0.04 4.32 4.81 1ddiA1 THR 462 HG23 0.13 -0.06 0.02 -0.04 1.22 1.27 1ddiA1 GLY 463 H 0.14 0.27 -0.21 -0.55 8.43 8.08 1ddiA1 GLY 463 HA2 0.10 -0.03 0.31 -0.51 4.01 3.89 1ddiA1 GLY 463 HA3 0.09 0.21 0.16 -0.51 4.01 3.96 1ddiA1 ILE 464 H 0.29 0.25 -0.56 -0.55 8.25 7.69 1ddiA1 ILE 464 HA 0.35 0.06 0.41 -0.75 4.18 4.24 1ddiA1 ILE 464 HB 0.49 0.13 0.09 -0.04 1.89 2.56 1ddiA1 ILE 464 HG12 0.33 -0.08 0.01 -0.04 1.49 1.71 1ddiA1 ILE 464 HG13 0.13 0.02 0.01 -0.04 1.21 1.33 1ddiA1 ILE 464 HG23 0.40 -0.04 -0.21 -0.04 0.93 1.05 1ddiA1 ILE 464 HD13 0.17 -0.03 -0.08 -0.04 0.88 0.90 1ddiA1 ALA 465 H 0.13 0.40 -0.22 -0.55 8.40 8.15 1ddiA1 ALA 465 HA 0.12 -0.03 0.42 -0.75 4.34 4.09 1ddiA1 ALA 465 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 1ddiA1 PRO 466 HA -0.13 0.29 0.44 -0.51 4.44 4.53 1ddiA1 PRO 466 HB2 -0.47 0.05 -0.07 -0.04 2.28 1.75 1ddiA1 PRO 466 HB3 -0.32 0.03 0.09 -0.04 2.02 1.78 1ddiA1 PRO 466 HG2 -1.51 0.07 -0.09 -0.04 2.03 0.46 1ddiA1 PRO 466 HG3 -0.68 0.04 -0.00 -0.04 2.03 1.35 1ddiA1 PRO 466 HD2 -0.33 0.23 -0.31 -0.04 3.68 3.24 1ddiA1 PRO 466 HD3 -0.24 0.04 0.00 -0.04 3.65 3.41 1ddiA1 PHE 467 H -0.33 0.30 -0.60 -0.55 8.34 7.16 1ddiA1 PHE 467 HA -0.20 0.05 0.26 -0.75 4.62 3.97 1ddiA1 PHE 467 HB2 0.05 0.11 0.00 -0.04 3.15 3.28 1ddiA1 PHE 467 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.97 1ddiA1 PHE 467 HD2 -0.32 0.01 -0.19 -0.04 7.28 6.73 1ddiA1 PHE 467 HE2 -0.05 0.05 -0.39 -0.04 7.38 6.96 1ddiA1 PHE 467 HZ 0.31 -0.04 -0.48 -0.04 7.32 7.07 1ddiA1 ARG 468 H 0.26 0.43 -0.12 -0.55 8.46 8.47 1ddiA1 ARG 468 HA 0.25 0.04 0.70 -0.75 4.34 4.58 1ddiA1 ARG 468 HB2 0.04 -0.07 0.05 -0.04 1.90 1.88 1ddiA1 ARG 468 HB3 -0.01 0.18 0.18 -0.04 1.80 2.11 1ddiA1 ARG 468 HG2 -0.11 0.31 -0.13 -0.04 1.67 1.70 1ddiA1 ARG 468 HG3 -0.22 -0.10 0.00 -0.04 1.67 1.31 1ddiA1 ARG 468 HD2 -1.17 -0.08 -0.04 -0.04 3.22 1.88 1ddiA1 ARG 468 HD3 -0.70 0.00 -0.02 -0.04 3.22 2.47 1ddiA1 ALA 469 H 0.07 0.39 -0.25 -0.55 8.40 8.06 1ddiA1 ALA 469 HA 0.10 -0.15 -0.16 -0.75 4.34 3.38 1ddiA1 ALA 469 HB3 0.14 0.05 0.05 -0.04 1.41 1.60 1ddiA1 PHE 470 H 0.32 0.30 -0.40 -0.55 8.34 8.01 1ddiA1 PHE 470 HA 0.04 -0.00 -0.10 -0.75 4.62 3.81 1ddiA1 PHE 470 HB2 0.20 0.03 0.09 -0.04 3.15 3.43 1ddiA1 PHE 470 HB3 0.05 0.04 -0.11 -0.04 3.06 3.00 1ddiA1 PHE 470 HD2 -0.03 -0.06 -0.15 -0.04 7.28 7.00 1ddiA1 PHE 470 HE2 -0.86 0.06 -0.35 -0.04 7.38 6.18 1ddiA1 PHE 470 HZ -0.53 -0.00 -0.47 -0.04 7.32 6.28 1ddiA1 MET 471 H 0.21 0.43 -0.21 -0.55 8.47 8.36 1ddiA1 MET 471 HA -0.04 0.10 0.43 -0.75 4.52 4.25 1ddiA1 MET 471 HB2 -0.09 0.10 0.11 -0.04 2.15 2.23 1ddiA1 MET 471 HB3 -0.95 -0.05 -0.03 -0.04 2.03 0.96 1ddiA1 MET 471 HG2 0.34 0.16 -0.01 -0.04 2.63 3.08 1ddiA1 MET 471 HG3 0.17 -0.07 -0.09 -0.04 2.56 2.53 1ddiA1 MET 471 HE3 -0.00 0.03 -0.25 -0.04 2.10 1.84 1ddiA1 GLN 472 H 0.04 0.56 -0.18 -0.55 8.47 8.35 1ddiA1 GLN 472 HA 0.10 0.03 0.41 -0.75 4.36 4.15 1ddiA1 GLN 472 HB2 0.05 0.10 0.10 -0.04 2.15 2.36 1ddiA1 GLN 472 HB3 0.04 -0.10 0.04 -0.04 2.02 1.96 1ddiA1 GLN 472 HG2 0.11 -0.01 0.00 -0.04 2.40 2.46 1ddiA1 GLN 472 HG3 0.05 0.20 -0.01 -0.04 2.39 2.59 1ddiA1 GLN 472 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.86 1ddiA1 GLN 472 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.59 1ddiA1 GLN 473 H 0.06 0.41 -0.36 -0.55 8.47 8.03 1ddiA1 GLN 473 HA 0.01 -0.05 0.35 -0.75 4.36 3.92 1ddiA1 GLN 473 HB2 0.04 -0.05 0.07 -0.04 2.15 2.17 1ddiA1 GLN 473 HB3 0.00 0.21 0.12 -0.04 2.02 2.31 1ddiA1 GLN 473 HG2 -0.05 0.00 -0.03 -0.04 2.40 2.28 1ddiA1 GLN 473 HG3 -0.04 0.05 -0.22 -0.04 2.39 2.14 1ddiA1 GLN 473 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.89 1ddiA1 GLN 473 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 1ddiA1 ARG 474 H 0.01 0.74 0.06 -0.55 8.46 8.71 1ddiA1 ARG 474 HA -0.02 -0.00 0.35 -0.75 4.34 3.92 1ddiA1 ARG 474 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 1ddiA1 ARG 474 HB3 0.00 0.11 0.04 -0.04 1.80 1.91 1ddiA1 ARG 474 HG2 -0.05 -0.07 -0.03 -0.04 1.67 1.48 1ddiA1 ARG 474 HG3 -0.06 0.02 0.01 -0.04 1.67 1.61 1ddiA1 ARG 474 HD2 0.00 -0.07 -0.10 -0.04 3.22 3.02 1ddiA1 ARG 474 HD3 0.00 0.12 -0.10 -0.04 3.22 3.21 1ddiA1 ALA 475 H 0.01 0.51 -0.35 -0.55 8.40 8.03 1ddiA1 ALA 475 HA 0.05 0.15 0.24 -0.75 4.34 4.02 1ddiA1 ALA 475 HB3 0.14 -0.02 0.07 -0.04 1.41 1.55 1ddiA1 ALA 476 H 0.04 0.51 -0.06 -0.55 8.40 8.35 1ddiA1 ALA 476 HA 0.02 0.00 0.34 -0.75 4.34 3.95 1ddiA1 ALA 476 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 1ddiA1 ASP 477 H 0.00 0.56 -0.29 -0.55 8.40 8.13 1ddiA1 ASP 477 HA -0.00 0.05 0.61 -0.75 4.63 4.53 1ddiA1 ASP 477 HB2 -0.01 0.03 0.03 -0.04 2.71 2.71 1ddiA1 ASP 477 HB3 -0.01 -0.07 0.10 -0.04 2.70 2.68 1ddiA1 GLU 478 H 0.01 0.48 -0.52 -0.55 8.60 8.02 1ddiA1 GLU 478 HA 0.02 0.08 0.35 -0.75 4.29 3.98 1ddiA1 GLU 478 HB2 0.00 0.07 0.19 -0.04 2.09 2.31 1ddiA1 GLU 478 HB3 0.01 -0.07 0.17 -0.04 1.99 2.05 1ddiA1 GLU 478 HG2 0.00 0.02 -0.40 -0.04 2.34 1.92 1ddiA1 GLU 478 HG3 0.00 -0.10 -0.08 -0.04 2.34 2.11 1ddiA1 ALA 479 H -0.00 0.23 -0.20 -0.55 8.40 7.88 1ddiA1 ALA 479 HA -0.02 -0.01 0.47 -0.75 4.34 4.03 1ddiA1 ALA 479 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1ddiA1 PRO 480 HA -0.01 0.17 0.74 -0.51 4.44 4.83 1ddiA1 PRO 480 HB2 -0.03 -0.06 0.08 -0.04 2.28 2.23 1ddiA1 PRO 480 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 1ddiA1 PRO 480 HG2 -0.03 -0.06 0.01 -0.04 2.03 1.91 1ddiA1 PRO 480 HG3 -0.02 -0.01 0.08 -0.04 2.03 2.04 1ddiA1 PRO 480 HD2 -0.03 0.23 0.03 -0.04 3.68 3.87 1ddiA1 PRO 480 HD3 -0.02 0.07 0.24 -0.04 3.65 3.91 1ddiA1 GLY 481 H -0.03 0.73 0.19 -0.55 8.43 8.77 1ddiA1 GLY 481 HA2 -0.07 -0.01 0.22 -0.51 4.01 3.64 1ddiA1 GLY 481 HA3 -0.04 0.10 -0.04 -0.51 4.01 3.52 1ddiA1 LYS 482 H -0.15 0.06 0.06 -0.55 8.42 7.83 1ddiA1 LYS 482 HA 0.03 0.13 0.43 -0.75 4.32 4.16 1ddiA1 ASN 483 H 0.25 0.15 0.33 -0.55 8.53 8.71 1ddiA1 ASN 483 HA 0.37 0.24 0.90 -0.75 4.76 5.52 1ddiA1 ASN 483 HB2 0.17 -0.01 0.22 -0.04 2.88 3.22 1ddiA1 ASN 483 HB3 0.19 -0.11 -0.03 -0.04 2.79 2.80 1ddiA1 ASN 483 HD21 0.05 -0.01 -0.12 -0.04 7.03 6.92 1ddiA1 ASN 483 HD22 0.09 0.36 0.03 -0.04 7.74 8.18 1ddiA1 TRP 484 H 0.42 0.86 0.34 -0.55 7.97 9.04 1ddiA1 TRP 484 HA -0.06 0.29 1.14 -0.75 4.62 5.23 1ddiA1 TRP 484 HB2 -0.61 0.01 -0.20 -0.04 3.23 2.38 1ddiA1 TRP 484 HB3 -0.19 -0.05 0.15 -0.04 3.23 3.10 1ddiA1 TRP 484 HD1 -0.41 0.13 -0.41 -0.04 7.22 6.49 1ddiA1 TRP 484 HE1 -0.80 -0.06 -0.32 -0.04 10.20 8.99 1ddiA1 TRP 484 HE3 -2.28 0.06 -0.18 -0.04 7.59 5.15 1ddiA1 TRP 484 HZ2 -0.18 -0.02 -0.11 -0.04 7.44 7.09 1ddiA1 TRP 484 HZ3 -1.05 0.07 -0.42 -0.04 7.13 5.69 1ddiA1 TRP 484 HH2 -0.23 -0.04 -0.08 -0.04 7.19 6.79 1ddiA1 LEU 485 H 0.18 0.60 0.33 -0.55 8.37 8.93 1ddiA1 LEU 485 HA -0.09 0.27 1.04 -0.75 4.35 4.82 1ddiA1 LEU 485 HB2 -0.19 0.03 -0.04 -0.04 1.64 1.40 1ddiA1 LEU 485 HB3 -0.16 -0.02 0.17 -0.04 1.64 1.59 1ddiA1 LEU 485 HG -0.20 -0.08 -0.47 -0.04 1.64 0.85 1ddiA1 LEU 485 HD13 -0.19 0.04 -0.08 -0.04 0.93 0.66 1ddiA1 LEU 485 HD23 -1.23 -0.01 -0.12 -0.04 0.89 -0.51 1ddiA1 PHE 486 H 0.05 0.86 0.39 -0.55 8.34 9.09 1ddiA1 PHE 486 HA -0.12 0.22 0.97 -0.75 4.62 4.94 1ddiA1 PHE 486 HB2 -0.23 0.02 0.21 -0.04 3.15 3.11 1ddiA1 PHE 486 HB3 -0.19 -0.14 0.02 -0.04 3.06 2.70 1ddiA1 PHE 486 HD2 -0.41 0.00 -0.18 -0.04 7.28 6.65 1ddiA1 PHE 486 HE2 -1.28 0.05 -0.37 -0.04 7.38 5.75 1ddiA1 PHE 486 HZ -0.81 0.05 -0.16 -0.04 7.32 6.35 1ddiA1 PHE 487 H -0.09 0.73 0.33 -0.55 8.34 8.76 1ddiA1 PHE 487 HA -0.10 0.14 0.74 -0.75 4.62 4.65 1ddiA1 PHE 487 HB2 -0.22 0.10 -0.16 -0.04 3.15 2.83 1ddiA1 PHE 487 HB3 -0.28 0.01 -0.04 -0.04 3.06 2.70 1ddiA1 PHE 487 HD2 -0.21 0.16 -0.07 -0.04 7.28 7.12 1ddiA1 PHE 487 HE2 0.26 0.12 0.04 -0.04 7.38 7.76 1ddiA1 PHE 487 HZ 0.23 -0.01 0.17 -0.04 7.32 7.67 1ddiA1 GLY 488 H -1.82 0.25 0.30 -0.55 8.43 6.61 1ddiA1 GLY 488 HA2 -1.05 0.17 0.83 -0.51 4.01 3.45 1ddiA1 GLY 488 HA3 -0.57 -0.06 0.38 -0.51 4.01 3.25 1ddiA1 ASN 489 H -0.39 0.80 0.48 -0.55 8.53 8.88 1ddiA1 ASN 489 HA -0.05 0.03 0.52 -0.75 4.76 4.51 1ddiA1 ASN 489 HB2 0.10 0.01 -0.45 -0.04 2.88 2.51 1ddiA1 ASN 489 HB3 0.39 -0.09 0.06 -0.04 2.79 3.10 1ddiA1 ASN 489 HD21 0.30 -0.09 0.16 -0.04 7.03 7.36 1ddiA1 ASN 489 HD22 0.52 0.49 0.25 -0.04 7.74 8.96 1ddiA1 PRO 490 HA -0.07 -0.03 0.60 -0.51 4.44 4.43 1ddiA1 PRO 490 HB2 -0.15 -0.01 0.14 -0.04 2.28 2.22 1ddiA1 PRO 490 HB3 -0.20 0.12 0.09 -0.04 2.02 1.99 1ddiA1 PRO 490 HG2 0.04 0.07 0.11 -0.04 2.03 2.22 1ddiA1 PRO 490 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1ddiA1 PRO 490 HD2 0.13 0.13 0.26 -0.04 3.68 4.16 1ddiA1 PRO 490 HD3 0.06 0.13 0.27 -0.04 3.65 4.07 1ddiA1 HIS 491 H 0.13 0.14 0.00 -0.55 8.41 8.14 1ddiA1 HIS 491 HA 0.06 0.34 1.22 -0.75 4.63 5.50 1ddiA1 HIS 491 HB2 -0.01 -0.10 0.08 -0.04 3.26 3.20 1ddiA1 HIS 491 HB3 -0.06 -0.02 -0.09 -0.04 3.20 2.99 1ddiA1 HIS 491 HD2 0.04 -0.05 -0.01 -0.04 6.97 6.90 1ddiA1 HIS 491 HE1 0.03 0.32 -0.04 -0.04 7.75 8.02 1ddiA1 PHE 492 H -0.44 0.28 0.06 -0.55 8.34 7.69 1ddiA1 PHE 492 HA -2.76 0.06 0.20 -0.75 4.62 1.36 1ddiA1 PHE 492 HB2 -1.35 0.04 0.09 -0.04 3.15 1.89 1ddiA1 PHE 492 HB3 -0.50 0.01 0.08 -0.04 3.06 2.61 1ddiA1 PHE 492 HD2 -0.44 -0.03 -0.08 -0.04 7.28 6.69 1ddiA1 PHE 492 HE2 0.21 0.03 -0.06 -0.04 7.38 7.53 1ddiA1 PHE 492 HZ 0.16 0.05 -0.05 -0.04 7.32 7.44 1ddiA1 THR 493 H -0.15 0.05 -0.39 -0.55 8.28 7.25 1ddiA1 THR 493 HA -0.33 0.14 0.31 -0.75 4.39 3.75 1ddiA1 THR 493 HB -0.05 -0.15 0.07 -0.04 4.32 4.15 1ddiA1 THR 493 HG23 -0.08 0.00 -0.14 -0.04 1.22 0.96 1ddiA1 GLU 494 H -0.08 0.22 -0.25 -0.55 8.60 7.94 1ddiA1 GLU 494 HA -0.05 0.28 1.24 -0.75 4.29 5.01 1ddiA1 GLU 494 HB2 0.11 -0.06 -0.07 -0.04 2.09 2.04 1ddiA1 GLU 494 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.95 1ddiA1 GLU 494 HG2 -0.04 -0.13 -0.29 -0.04 2.34 1.83 1ddiA1 GLU 494 HG3 -0.04 0.19 -0.26 -0.04 2.34 2.19 1ddiA1 ASP 495 H 0.02 0.59 0.11 -0.55 8.40 8.58 1ddiA1 ASP 495 HA 0.18 0.23 0.82 -0.75 4.63 5.11 1ddiA1 ASP 495 HB2 0.32 -0.06 0.07 -0.04 2.71 3.00 1ddiA1 ASP 495 HB3 0.29 0.01 0.22 -0.04 2.70 3.18 1ddiA1 PHE 496 H 0.16 0.22 -0.22 -0.55 8.34 7.94 1ddiA1 PHE 496 HA 0.67 0.08 0.51 -0.75 4.62 5.13 1ddiA1 PHE 496 HB2 -0.24 0.09 0.10 -0.04 3.15 3.06 1ddiA1 PHE 496 HB3 -0.10 -0.00 0.15 -0.04 3.06 3.07 1ddiA1 PHE 496 HD2 0.01 0.07 -0.15 -0.04 7.28 7.17 1ddiA1 PHE 496 HE2 0.29 0.05 -0.12 -0.04 7.38 7.56 1ddiA1 PHE 496 HZ 0.33 0.06 -0.12 -0.04 7.32 7.55 1ddiA1 LEU 497 H 0.37 0.34 -0.00 -0.55 8.37 8.53 1ddiA1 LEU 497 HA -0.04 0.09 0.39 -0.75 4.35 4.04 1ddiA1 LEU 497 HB2 0.14 0.03 0.02 -0.04 1.64 1.79 1ddiA1 LEU 497 HB3 -0.17 0.02 -0.06 -0.04 1.64 1.38 1ddiA1 LEU 497 HG 0.39 0.09 0.06 -0.04 1.64 2.14 1ddiA1 LEU 497 HD13 0.27 0.01 -0.12 -0.04 0.93 1.04 1ddiA1 LEU 497 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.76 1ddiA1 TYR 498 H -0.17 0.22 0.25 -0.55 8.29 8.04 1ddiA1 TYR 498 HA -0.18 0.03 0.30 -0.75 4.56 3.96 1ddiA1 TYR 498 HB2 -0.07 0.20 -0.07 -0.04 3.06 3.08 1ddiA1 TYR 498 HB3 -0.45 -0.05 0.13 -0.04 2.98 2.57 1ddiA1 TYR 498 HD2 -0.00 0.03 -0.15 -0.04 7.15 6.98 1ddiA1 TYR 498 HE2 -0.16 -0.00 -0.10 -0.04 6.85 6.55 1ddiA1 GLN 499 H -0.15 0.33 -0.17 -0.55 8.47 7.94 1ddiA1 GLN 499 HA -0.64 0.05 0.14 -0.75 4.36 3.16 1ddiA1 GLN 499 HB2 -0.66 0.17 0.08 -0.04 2.15 1.70 1ddiA1 GLN 499 HB3 -0.33 -0.04 0.09 -0.04 2.02 1.70 1ddiA1 GLN 499 HG2 -0.38 -0.01 -0.26 -0.04 2.40 1.70 1ddiA1 GLN 499 HG3 -1.52 -0.02 -0.02 -0.04 2.39 0.80 1ddiA1 GLN 499 HE21 -0.09 0.01 -0.05 -0.04 6.97 6.80 1ddiA1 GLN 499 HE22 0.10 0.00 -0.06 -0.04 7.69 7.69 1ddiA1 VAL 500 H -0.20 0.08 -0.19 -0.55 8.24 7.39 1ddiA1 VAL 500 HA -0.14 0.12 0.35 -0.75 4.13 3.70 1ddiA1 VAL 500 HB -0.11 0.05 0.12 -0.04 2.12 2.13 1ddiA1 VAL 500 HG13 -0.11 0.00 -0.00 -0.04 0.97 0.82 1ddiA1 VAL 500 HG23 -0.14 0.01 -0.06 -0.04 0.95 0.71 1ddiA1 GLU 501 H -0.30 0.19 -0.21 -0.55 8.60 7.73 1ddiA1 GLU 501 HA -0.41 0.07 0.40 -0.75 4.29 3.59 1ddiA1 GLU 501 HB2 -0.79 0.12 0.07 -0.04 2.09 1.44 1ddiA1 GLU 501 HB3 -0.62 0.03 -0.02 -0.04 1.99 1.34 1ddiA1 GLU 501 HG2 -0.30 0.02 -0.03 -0.04 2.34 1.99 1ddiA1 GLU 501 HG3 -0.25 -0.12 0.03 -0.04 2.34 1.95 1ddiA1 TRP 502 H -0.42 0.44 -0.14 -0.55 7.97 7.31 1ddiA1 TRP 502 HA 0.26 0.04 0.31 -0.75 4.62 4.48 1ddiA1 TRP 502 HB2 0.08 0.03 0.01 -0.04 3.23 3.30 1ddiA1 TRP 502 HB3 0.21 -0.01 -0.00 -0.04 3.23 3.39 1ddiA1 TRP 502 HD1 -0.05 -0.08 -0.32 -0.04 7.22 6.73 1ddiA1 TRP 502 HE1 0.09 0.29 -0.04 -0.04 10.20 10.50 1ddiA1 TRP 502 HE3 0.25 -0.00 -0.09 -0.04 7.59 7.71 1ddiA1 TRP 502 HZ2 0.11 -0.03 -0.13 -0.04 7.44 7.36 1ddiA1 TRP 502 HZ3 0.01 0.07 -0.14 -0.04 7.13 7.03 1ddiA1 TRP 502 HH2 0.10 0.01 -0.50 -0.04 7.19 6.75 1ddiA1 GLN 503 H 0.02 0.50 -0.20 -0.55 8.47 8.24 1ddiA1 GLN 503 HA 0.13 0.03 0.33 -0.75 4.36 4.10 1ddiA1 GLN 503 HB2 -0.04 0.12 0.14 -0.04 2.15 2.34 1ddiA1 GLN 503 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 1ddiA1 GLN 503 HG2 0.09 -0.02 -0.01 -0.04 2.40 2.42 1ddiA1 GLN 503 HG3 0.01 0.13 0.03 -0.04 2.39 2.52 1ddiA1 GLN 503 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.78 1ddiA1 GLN 503 HE22 -0.06 0.06 0.01 -0.04 7.69 7.65 1ddiA1 ARG 504 H -0.12 0.50 -0.05 -0.55 8.46 8.23 1ddiA1 ARG 504 HA -0.04 0.02 0.38 -0.75 4.34 3.94 1ddiA1 ARG 504 HB2 -0.32 0.05 0.10 -0.04 1.90 1.69 1ddiA1 ARG 504 HB3 -0.13 -0.02 0.11 -0.04 1.80 1.72 1ddiA1 ARG 504 HG2 -0.11 -0.04 0.06 -0.04 1.67 1.53 1ddiA1 ARG 504 HG3 -0.21 0.01 0.03 -0.04 1.67 1.46 1ddiA1 ARG 504 HD2 -0.11 -0.05 -0.02 -0.04 3.22 3.00 1ddiA1 ARG 504 HD3 -0.15 0.01 -0.01 -0.04 3.22 3.03 1ddiA1 TYR 505 H -0.04 0.61 -0.17 -0.55 8.29 8.14 1ddiA1 TYR 505 HA 0.05 0.03 0.18 -0.75 4.56 4.07 1ddiA1 TYR 505 HB2 0.24 0.07 0.10 -0.04 3.06 3.43 1ddiA1 TYR 505 HB3 0.19 -0.10 -0.06 -0.04 2.98 2.98 1ddiA1 TYR 505 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.91 1ddiA1 TYR 505 HE2 -0.27 -0.01 -0.12 -0.04 6.85 6.41 1ddiA1 VAL 506 H 0.22 0.56 -0.14 -0.55 8.24 8.34 1ddiA1 VAL 506 HA 0.16 0.29 0.57 -0.75 4.13 4.39 1ddiA1 VAL 506 HB 0.14 0.04 0.17 -0.04 2.12 2.43 1ddiA1 VAL 506 HG13 0.09 -0.00 -0.11 -0.04 0.97 0.90 1ddiA1 VAL 506 HG23 0.21 0.02 -0.06 -0.04 0.95 1.08 1ddiA1 LYS 507 H 0.08 0.61 -0.03 -0.55 8.42 8.52 1ddiA1 LYS 507 HA 0.05 0.00 0.43 -0.75 4.32 4.04 1ddiA1 LYS 507 HB2 0.03 -0.04 0.12 -0.04 1.87 1.95 1ddiA1 LYS 507 HB3 0.02 0.06 0.17 -0.04 1.79 2.00 1ddiA1 LYS 507 HG2 0.01 0.02 -0.12 -0.04 1.46 1.34 1ddiA1 LYS 507 HG3 0.02 -0.03 0.07 -0.04 1.46 1.47 1ddiA1 LYS 507 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1ddiA1 LYS 507 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1ddiA1 LYS 507 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1ddiA1 LYS 507 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1ddiA1 GLU 508 H 0.07 0.56 -0.10 -0.55 8.60 8.59 1ddiA1 GLU 508 HA 0.04 0.05 0.52 -0.75 4.29 4.15 1ddiA1 GLU 508 HB2 0.11 -0.03 -0.01 -0.04 2.09 2.11 1ddiA1 GLU 508 HB3 0.05 -0.01 0.12 -0.04 1.99 2.12 1ddiA1 GLU 508 HG2 0.00 0.29 0.06 -0.04 2.34 2.65 1ddiA1 GLU 508 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.22 1ddiA1 GLY 509 H 0.08 0.40 -0.56 -0.55 8.43 7.81 1ddiA1 GLY 509 HA2 0.06 0.02 0.20 -0.51 4.01 3.78 1ddiA1 GLY 509 HA3 0.05 0.04 0.42 -0.51 4.01 4.01 1ddiA1 VAL 510 H 0.15 0.34 -0.08 -0.55 8.24 8.11 1ddiA1 VAL 510 HA 0.08 0.36 0.56 -0.75 4.13 4.37 1ddiA1 VAL 510 HB 0.07 0.15 -0.03 -0.04 2.12 2.26 1ddiA1 VAL 510 HG13 0.17 -0.00 -0.09 -0.04 0.97 1.01 1ddiA1 VAL 510 HG23 -0.02 -0.05 -0.13 -0.04 0.95 0.71 1ddiA1 LEU 511 H 0.20 0.36 -0.17 -0.55 8.37 8.22 1ddiA1 LEU 511 HA 0.16 0.07 0.45 -0.75 4.35 4.28 1ddiA1 LEU 511 HB2 0.31 -0.07 -0.10 -0.04 1.64 1.74 1ddiA1 LEU 511 HB3 0.28 -0.03 -0.15 -0.04 1.64 1.70 1ddiA1 LEU 511 HG 0.15 0.05 -0.32 -0.04 1.64 1.47 1ddiA1 LEU 511 HD13 0.14 0.00 -0.10 -0.04 0.93 0.93 1ddiA1 LEU 511 HD23 0.31 -0.03 -0.08 -0.04 0.89 1.04 1ddiA1 THR 512 H 0.16 0.34 0.39 -0.55 8.28 8.62 1ddiA1 THR 512 HA 0.07 0.12 0.40 -0.75 4.39 4.22 1ddiA1 THR 512 HB 0.32 -0.03 0.11 -0.04 4.32 4.69 1ddiA1 THR 512 HG23 0.10 -0.01 -0.02 -0.04 1.22 1.24 1ddiA1 ARG 513 H -0.01 0.51 0.31 -0.55 8.46 8.71 1ddiA1 ARG 513 HA -0.22 0.20 0.87 -0.75 4.34 4.44 1ddiA1 ARG 513 HB2 -1.58 -0.06 -0.03 -0.04 1.90 0.19 1ddiA1 ARG 513 HB3 -1.26 -0.04 -0.08 -0.04 1.80 0.38 1ddiA1 ARG 513 HG2 -0.46 0.09 -0.07 -0.04 1.67 1.18 1ddiA1 ARG 513 HG3 -0.32 -0.02 -0.43 -0.04 1.67 0.86 1ddiA1 ARG 513 HD2 -0.60 0.03 -0.10 -0.04 3.22 2.51 1ddiA1 ARG 513 HD3 -2.75 -0.03 -0.13 -0.04 3.22 0.26 1ddiA1 ILE 514 H -0.11 0.31 0.13 -0.55 8.25 8.03 1ddiA1 ILE 514 HA 0.01 0.24 0.93 -0.75 4.18 4.61 1ddiA1 ILE 514 HB 0.07 0.07 -0.20 -0.04 1.89 1.79 1ddiA1 ILE 514 HG12 0.03 -0.08 -0.23 -0.04 1.49 1.16 1ddiA1 ILE 514 HG13 -0.08 0.09 0.05 -0.04 1.21 1.23 1ddiA1 ILE 514 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.94 1ddiA1 ILE 514 HD13 0.18 -0.02 -0.12 -0.04 0.88 0.89 1ddiA1 ASP 515 H -0.28 0.75 0.42 -0.55 8.40 8.74 1ddiA1 ASP 515 HA -0.11 0.20 0.90 -0.75 4.63 4.87 1ddiA1 ASP 515 HB2 -0.96 -0.03 0.05 -0.04 2.71 1.72 1ddiA1 ASP 515 HB3 -0.18 -0.05 -0.10 -0.04 2.70 2.33 1ddiA1 LEU 516 H -0.13 0.25 0.12 -0.55 8.37 8.07 1ddiA1 LEU 516 HA -0.43 0.32 0.95 -0.75 4.35 4.43 1ddiA1 LEU 516 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 1ddiA1 LEU 516 HB3 -0.48 -0.05 -0.11 -0.04 1.64 0.95 1ddiA1 LEU 516 HG -0.02 -0.04 -0.48 -0.04 1.64 1.05 1ddiA1 LEU 516 HD13 0.31 0.01 -0.11 -0.04 0.93 1.10 1ddiA1 LEU 516 HD23 -0.20 0.02 -0.20 -0.04 0.89 0.47 1ddiA1 ALA 517 H -0.76 0.62 0.39 -0.55 8.40 8.10 1ddiA1 ALA 517 HA -0.39 0.23 0.92 -0.75 4.34 4.34 1ddiA1 ALA 517 HB3 -0.29 -0.00 -0.32 -0.04 1.41 0.75 1ddiA1 TRP 518 H -0.18 0.26 0.04 -0.55 7.97 7.54 1ddiA1 TRP 518 HA -0.12 0.42 0.99 -0.75 4.62 5.15 1ddiA1 TRP 518 HB2 -0.03 0.05 0.20 -0.04 3.23 3.41 1ddiA1 TRP 518 HB3 0.00 -0.03 0.01 -0.04 3.23 3.16 1ddiA1 TRP 518 HD1 -0.05 0.11 -0.05 -0.04 7.22 7.19 1ddiA1 TRP 518 HE1 0.00 0.11 -0.11 -0.04 10.20 10.16 1ddiA1 TRP 518 HE3 -0.00 0.07 -0.62 -0.04 7.59 6.99 1ddiA1 TRP 518 HZ2 -0.59 0.10 -0.13 -0.04 7.44 6.77 1ddiA1 TRP 518 HZ3 0.20 0.02 -0.53 -0.04 7.13 6.79 1ddiA1 TRP 518 HH2 -0.14 0.02 -0.18 -0.04 7.19 6.84 1ddiA1 SER 519 H -0.09 0.36 0.33 -0.55 8.46 8.51 1ddiA1 SER 519 HA -0.33 -0.15 0.32 -0.75 4.49 3.58 1ddiA1 SER 519 HB2 -0.29 -0.01 0.02 -0.04 3.95 3.62 1ddiA1 SER 519 HB3 -0.63 0.05 0.08 -0.04 3.93 3.39 1ddiA1 ARG 520 H -0.10 0.49 0.08 -0.55 8.46 8.38 1ddiA1 ARG 520 HA -0.03 0.24 0.93 -0.75 4.34 4.73 1ddiA1 ARG 520 HB2 -0.61 -0.08 -0.01 -0.04 1.90 1.17 1ddiA1 ARG 520 HB3 -0.02 0.03 0.17 -0.04 1.80 1.94 1ddiA1 ARG 520 HG2 -0.04 0.18 -0.12 -0.04 1.67 1.64 1ddiA1 ARG 520 HG3 -0.11 -0.15 -0.10 -0.04 1.67 1.27 1ddiA1 ARG 520 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1ddiA1 ARG 520 HD3 0.02 0.06 0.02 -0.04 3.22 3.28 1ddiA1 ASP 521 H 0.07 0.36 -0.12 -0.55 8.40 8.16 1ddiA1 ASP 521 HA 0.22 0.15 0.54 -0.75 4.63 4.79 1ddiA1 ASP 521 HB2 0.17 0.10 0.08 -0.04 2.71 3.02 1ddiA1 ASP 521 HB3 0.09 0.06 -0.00 -0.04 2.70 2.80 1ddiA1 GLN 522 H 0.04 0.15 -0.51 -0.55 8.47 7.60 1ddiA1 GLN 522 HA 0.04 0.14 0.32 -0.75 4.36 4.10 1ddiA1 GLN 522 HB2 0.02 -0.03 0.29 -0.04 2.15 2.39 1ddiA1 GLN 522 HB3 0.02 0.03 0.21 -0.04 2.02 2.25 1ddiA1 GLN 522 HG2 0.06 -0.15 -0.69 -0.04 2.40 1.57 1ddiA1 GLN 522 HG3 0.04 0.01 -0.02 -0.04 2.39 2.38 1ddiA1 GLN 522 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1ddiA1 GLN 522 HE22 0.03 0.13 -0.01 -0.04 7.69 7.80 1ddiA1 LYS 523 H 0.03 0.13 -0.11 -0.55 8.42 7.91 1ddiA1 LYS 523 HA 0.02 0.02 0.31 -0.75 4.32 3.91 1ddiA1 GLU 524 H 0.00 0.19 0.15 -0.55 8.60 8.40 1ddiA1 GLU 524 HA 0.00 0.02 0.85 -0.75 4.29 4.41 1ddiA1 LYS 525 H -0.00 0.09 0.14 -0.55 8.42 8.09 1ddiA1 LYS 525 HA -0.14 0.27 0.64 -0.75 4.32 4.34 1ddiA1 LYS 525 HB2 0.07 -0.03 0.17 -0.04 1.87 2.04 1ddiA1 LYS 525 HB3 0.03 -0.08 0.05 -0.04 1.79 1.74 1ddiA1 LYS 525 HG2 -0.01 0.13 0.08 -0.04 1.46 1.62 1ddiA1 LYS 525 HG3 0.02 0.07 0.07 -0.04 1.46 1.57 1ddiA1 LYS 525 HD2 0.10 -0.01 0.04 -0.04 1.69 1.78 1ddiA1 LYS 525 HD3 0.23 -0.07 0.01 -0.04 1.68 1.81 1ddiA1 LYS 525 HE2 0.05 0.04 0.03 -0.04 2.99 3.06 1ddiA1 LYS 525 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 1ddiA1 VAL 526 H -0.37 0.19 0.11 -0.55 8.24 7.63 1ddiA1 VAL 526 HA -0.14 0.22 0.75 -0.75 4.13 4.22 1ddiA1 VAL 526 HB -0.19 -0.12 -0.12 -0.04 2.12 1.65 1ddiA1 VAL 526 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.80 1ddiA1 VAL 526 HG23 -0.06 0.08 -0.13 -0.04 0.95 0.79 1ddiA1 TYR 527 H -0.02 0.20 0.08 -0.55 8.29 8.00 1ddiA1 TYR 527 HA -0.15 0.23 0.75 -0.75 4.56 4.64 1ddiA1 TYR 527 HB2 -0.08 -0.01 -0.05 -0.04 3.06 2.89 1ddiA1 TYR 527 HB3 -0.11 -0.08 0.07 -0.04 2.98 2.82 1ddiA1 TYR 527 HD2 -0.08 -0.01 -0.12 -0.04 7.15 6.89 1ddiA1 TYR 527 HE2 -0.05 0.03 -0.09 -0.04 6.85 6.70 1ddiA1 VAL 528 H 0.00 0.19 0.06 -0.55 8.24 7.94 1ddiA1 VAL 528 HA -0.04 0.12 0.21 -0.75 4.13 3.67 1ddiA1 VAL 528 HB -0.07 0.10 -0.09 -0.04 2.12 2.03 1ddiA1 VAL 528 HG13 -0.12 0.04 -0.25 -0.04 0.97 0.59 1ddiA1 VAL 528 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1ddiA1 GLN 529 H -0.02 0.05 -0.33 -0.55 8.47 7.62 1ddiA1 GLN 529 HA -0.12 0.12 0.34 -0.75 4.36 3.95 1ddiA1 GLN 529 HB2 -0.06 0.09 0.01 -0.04 2.15 2.15 1ddiA1 GLN 529 HB3 -0.08 0.03 -0.21 -0.04 2.02 1.72 1ddiA1 GLN 529 HG2 0.00 -0.03 -0.13 -0.04 2.40 2.20 1ddiA1 GLN 529 HG3 -0.05 0.10 -0.10 -0.04 2.39 2.31 1ddiA1 GLN 529 HE21 -0.34 -0.03 -0.09 -0.04 6.97 6.47 1ddiA1 GLN 529 HE22 -0.10 0.10 -0.09 -0.04 7.69 7.56 1ddiA1 ASP 530 H 0.01 0.18 -0.29 -0.55 8.40 7.76 1ddiA1 ASP 530 HA -0.01 0.10 0.45 -0.75 4.63 4.41 1ddiA1 ASP 530 HB2 -0.01 0.06 0.15 -0.04 2.71 2.86 1ddiA1 ASP 530 HB3 -0.00 0.07 0.07 -0.04 2.70 2.80 1ddiA1 LYS 531 H -0.00 0.26 -0.24 -0.55 8.42 7.89 1ddiA1 LYS 531 HA 0.06 0.05 0.25 -0.75 4.32 3.93 1ddiA1 LYS 531 HB2 0.19 0.09 0.02 -0.04 1.87 2.14 1ddiA1 LYS 531 HB3 0.21 0.01 -0.09 -0.04 1.79 1.88 1ddiA1 LYS 531 HG2 -0.04 -0.05 -0.14 -0.04 1.46 1.19 1ddiA1 LYS 531 HG3 -0.07 -0.04 -0.37 -0.04 1.46 0.93 1ddiA1 LYS 531 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 1ddiA1 LYS 531 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 1ddiA1 LYS 531 HE2 -0.05 -0.07 -0.04 -0.04 2.99 2.79 1ddiA1 LYS 531 HE3 -0.09 0.34 0.01 -0.04 2.99 3.20 1ddiA1 LEU 532 H -0.13 0.46 -0.14 -0.55 8.37 8.02 1ddiA1 LEU 532 HA -0.44 0.05 0.32 -0.75 4.35 3.53 1ddiA1 LEU 532 HB2 -0.22 0.05 0.08 -0.04 1.64 1.51 1ddiA1 LEU 532 HB3 -0.32 0.02 -0.12 -0.04 1.64 1.18 1ddiA1 LEU 532 HG -0.56 0.09 -0.09 -0.04 1.64 1.05 1ddiA1 LEU 532 HD13 -0.30 -0.02 -0.10 -0.04 0.93 0.47 1ddiA1 LEU 532 HD23 -1.55 0.01 -0.13 -0.04 0.89 -0.82 1ddiA1 ARG 533 H -0.06 0.54 -0.19 -0.55 8.46 8.20 1ddiA1 ARG 533 HA 0.01 0.02 0.26 -0.75 4.34 3.88 1ddiA1 ARG 533 HB2 -0.00 0.11 0.20 -0.04 1.90 2.16 1ddiA1 ARG 533 HB3 0.03 -0.02 -0.05 -0.04 1.80 1.71 1ddiA1 ARG 533 HG2 0.00 -0.02 0.03 -0.04 1.67 1.65 1ddiA1 ARG 533 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.67 1ddiA1 ARG 533 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1ddiA1 ARG 533 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1ddiA1 GLU 534 H 0.03 0.52 -0.15 -0.55 8.60 8.45 1ddiA1 GLU 534 HA 0.06 0.02 0.46 -0.75 4.29 4.08 1ddiA1 GLU 534 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 1ddiA1 GLU 534 HB3 0.06 0.06 0.10 -0.04 1.99 2.17 1ddiA1 GLU 534 HG2 0.05 0.02 -0.14 -0.04 2.34 2.23 1ddiA1 GLU 534 HG3 0.04 -0.03 0.06 -0.04 2.34 2.38 1ddiA1 GLN 535 H 0.05 0.49 -0.39 -0.55 8.47 8.07 1ddiA1 GLN 535 HA 0.08 0.09 0.80 -0.75 4.36 4.57 1ddiA1 GLN 535 HB2 0.22 0.09 0.06 -0.04 2.15 2.47 1ddiA1 GLN 535 HB3 0.47 -0.10 0.12 -0.04 2.02 2.47 1ddiA1 GLN 535 HG2 0.16 -0.02 -0.24 -0.04 2.40 2.27 1ddiA1 GLN 535 HG3 0.33 -0.06 -0.08 -0.04 2.39 2.54 1ddiA1 GLN 535 HE21 0.03 0.02 -0.02 -0.04 6.97 6.95 1ddiA1 GLN 535 HE22 0.08 -0.04 -0.04 -0.04 7.69 7.64 1ddiA1 GLY 536 H -0.04 0.44 -0.32 -0.55 8.43 7.97 1ddiA1 GLY 536 HA2 -0.11 0.02 0.30 -0.51 4.01 3.72 1ddiA1 GLY 536 HA3 -0.16 0.10 0.29 -0.51 4.01 3.72 1ddiA1 ALA 537 H -0.97 0.16 -0.16 -0.55 8.40 6.89 1ddiA1 ALA 537 HA -0.73 0.10 0.56 -0.75 4.34 3.52 1ddiA1 ALA 537 HB3 -0.27 0.01 0.02 -0.04 1.41 1.14 1ddiA1 GLU 538 H -0.03 0.15 -0.19 -0.55 8.60 7.98 1ddiA1 GLU 538 HA 0.16 0.10 0.65 -0.75 4.29 4.45 1ddiA1 LEU 539 H 0.06 0.61 -0.13 -0.55 8.37 8.35 1ddiA1 LEU 539 HA 0.02 0.01 0.26 -0.75 4.35 3.88 1ddiA1 LEU 539 HB2 -0.10 0.12 0.10 -0.04 1.64 1.72 1ddiA1 LEU 539 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.58 1ddiA1 LEU 539 HG -0.32 -0.02 -0.08 -0.04 1.64 1.18 1ddiA1 LEU 539 HD13 -1.02 -0.01 -0.11 -0.04 0.93 -0.25 1ddiA1 LEU 539 HD23 -0.37 -0.02 -0.16 -0.04 0.89 0.29 1ddiA1 TRP 540 H 0.17 0.56 -0.21 -0.55 7.97 7.94 1ddiA1 TRP 540 HA 0.03 -0.03 0.05 -0.75 4.62 3.92 1ddiA1 TRP 540 HB2 0.03 -0.02 -0.01 -0.04 3.23 3.19 1ddiA1 TRP 540 HB3 -0.01 0.10 0.14 -0.04 3.23 3.42 1ddiA1 TRP 540 HD1 0.07 -0.00 -0.11 -0.04 7.22 7.14 1ddiA1 TRP 540 HE1 0.02 -0.02 -0.04 -0.04 10.20 10.12 1ddiA1 TRP 540 HE3 -0.08 -0.04 -0.12 -0.04 7.59 7.30 1ddiA1 TRP 540 HZ2 -0.08 -0.01 0.01 -0.04 7.44 7.32 1ddiA1 TRP 540 HZ3 -0.78 -0.03 -0.05 -0.04 7.13 6.23 1ddiA1 TRP 540 HH2 -0.80 -0.01 -0.02 -0.04 7.19 6.32 1ddiA1 ARG 541 H 0.20 0.41 -0.24 -0.55 8.46 8.28 1ddiA1 ARG 541 HA -0.07 0.00 0.33 -0.75 4.34 3.85 1ddiA1 ARG 541 HB2 0.15 -0.02 0.11 -0.04 1.90 2.10 1ddiA1 ARG 541 HB3 0.26 0.10 0.18 -0.04 1.80 2.30 1ddiA1 ARG 541 HG2 0.11 0.03 -0.15 -0.04 1.67 1.62 1ddiA1 ARG 541 HG3 0.04 -0.03 0.03 -0.04 1.67 1.68 1ddiA1 ARG 541 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.20 1ddiA1 ARG 541 HD3 0.09 -0.03 0.00 -0.04 3.22 3.25 1ddiA1 TRP 542 H 0.50 0.57 -0.17 -0.55 7.97 8.32 1ddiA1 TRP 542 HA 0.03 0.03 0.25 -0.75 4.62 4.17 1ddiA1 TRP 542 HB2 0.20 0.07 0.08 -0.04 3.23 3.54 1ddiA1 TRP 542 HB3 0.15 -0.04 -0.13 -0.04 3.23 3.17 1ddiA1 TRP 542 HD1 0.12 0.06 -0.01 -0.04 7.22 7.35 1ddiA1 TRP 542 HE1 -0.10 -0.04 -0.06 -0.04 10.20 9.96 1ddiA1 TRP 542 HE3 0.27 0.01 -0.24 -0.04 7.59 7.59 1ddiA1 TRP 542 HZ2 -0.23 0.01 -0.10 -0.04 7.44 7.08 1ddiA1 TRP 542 HZ3 0.25 0.12 -0.33 -0.04 7.13 7.13 1ddiA1 TRP 542 HH2 0.02 -0.04 -0.22 -0.04 7.19 6.90 1ddiA1 ILE 543 H 0.12 0.66 -0.04 -0.55 8.25 8.45 1ddiA1 ILE 543 HA 0.04 0.07 0.47 -0.75 4.18 4.01 1ddiA1 ILE 543 HB -0.25 0.09 0.10 -0.04 1.89 1.79 1ddiA1 ILE 543 HG12 0.07 0.03 -0.06 -0.04 1.49 1.49 1ddiA1 ILE 543 HG13 0.08 0.16 -0.03 -0.04 1.21 1.38 1ddiA1 ILE 543 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 1ddiA1 ILE 543 HD13 0.16 -0.04 -0.14 -0.04 0.88 0.81 1ddiA1 ASN 544 H -0.45 0.60 -0.13 -0.55 8.53 8.00 1ddiA1 ASN 544 HA -0.24 -0.02 0.28 -0.75 4.76 4.02 1ddiA1 ASN 544 HB2 -0.43 0.16 0.16 -0.04 2.88 2.73 1ddiA1 ASN 544 HB3 -0.19 -0.06 -0.00 -0.04 2.79 2.50 1ddiA1 ASN 544 HD21 -1.57 -0.09 -0.02 -0.04 7.03 5.32 1ddiA1 ASN 544 HD22 -1.83 0.19 0.06 -0.04 7.74 6.12 1ddiA1 ASP 545 H -0.08 0.41 -0.26 -0.55 8.40 7.92 1ddiA1 ASP 545 HA -0.08 0.05 0.89 -0.75 4.63 4.74 1ddiA1 ASP 545 HB2 -0.15 0.08 0.19 -0.04 2.71 2.79 1ddiA1 ASP 545 HB3 -0.14 -0.06 0.27 -0.04 2.70 2.73 1ddiA1 GLY 546 H -0.05 0.45 -0.25 -0.55 8.43 8.05 1ddiA1 GLY 546 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 1ddiA1 GLY 546 HA3 0.01 -0.01 0.55 -0.51 4.01 4.05 1ddiA1 ALA 547 H 0.07 0.33 0.05 -0.55 8.40 8.31 1ddiA1 ALA 547 HA 0.17 0.17 0.05 -0.75 4.34 3.98 1ddiA1 ALA 547 HB3 0.29 -0.06 -0.28 -0.04 1.41 1.32 1ddiA1 HIS 548 H 0.30 0.61 0.29 -0.55 8.41 9.06 1ddiA1 HIS 548 HA -0.06 0.24 1.01 -0.75 4.63 5.07 1ddiA1 HIS 548 HB2 0.19 -0.07 0.12 -0.04 3.26 3.46 1ddiA1 HIS 548 HB3 -0.43 -0.04 -0.00 -0.04 3.20 2.68 1ddiA1 HIS 548 HD2 0.03 0.02 0.05 -0.04 6.97 7.03 1ddiA1 HIS 548 HE1 -0.00 -0.06 0.06 -0.04 7.75 7.71 1ddiA1 ILE 549 H -0.19 0.75 0.26 -0.55 8.25 8.52 1ddiA1 ILE 549 HA 0.02 0.19 1.06 -0.75 4.18 4.69 1ddiA1 ILE 549 HB 0.09 0.06 0.20 -0.04 1.89 2.21 1ddiA1 ILE 549 HG12 -0.03 -0.08 -0.15 -0.04 1.49 1.20 1ddiA1 ILE 549 HG13 0.03 0.09 -0.38 -0.04 1.21 0.90 1ddiA1 ILE 549 HG23 0.04 -0.05 -0.17 -0.04 0.93 0.70 1ddiA1 ILE 549 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 1ddiA1 TYR 550 H 0.14 0.80 0.40 -0.55 8.29 9.07 1ddiA1 TYR 550 HA 0.08 0.35 1.15 -0.75 4.56 5.38 1ddiA1 TYR 550 HB2 -0.04 -0.06 0.11 -0.04 3.06 3.03 1ddiA1 TYR 550 HB3 0.33 -0.05 -0.12 -0.04 2.98 3.10 1ddiA1 TYR 550 HD2 -0.34 0.05 -0.18 -0.04 7.15 6.64 1ddiA1 TYR 550 HE2 0.02 0.01 -0.15 -0.04 6.85 6.69 1ddiA1 VAL 551 H 0.34 0.65 0.37 -0.55 8.24 9.04 1ddiA1 VAL 551 HA 0.24 0.29 1.07 -0.75 4.13 4.98 1ddiA1 VAL 551 HB 0.05 -0.01 0.09 -0.04 2.12 2.21 1ddiA1 VAL 551 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 1ddiA1 VAL 551 HG23 0.13 -0.00 -0.23 -0.04 0.95 0.81 1ddiA1 CYS 552 H 0.26 0.66 0.38 -0.55 8.50 9.26 1ddiA1 CYS 552 HA -0.02 0.22 1.12 -0.75 4.58 5.15 1ddiA1 CYS 552 HB2 -0.21 -0.02 -0.09 -0.04 2.97 2.61 1ddiA1 CYS 552 HB3 -0.05 0.16 0.20 -0.04 2.97 3.24 1ddiA1 GLY 553 H -0.27 0.48 0.38 -0.55 8.43 8.47 1ddiA1 GLY 553 HA2 -0.27 0.01 0.37 -0.51 4.01 3.60 1ddiA1 GLY 553 HA3 -0.14 0.18 1.01 -0.51 4.01 4.54 1ddiA1 ASP 554 H -0.21 0.14 0.20 -0.55 8.40 7.98 1ddiA1 ASP 554 HA -0.34 0.21 0.31 -0.75 4.63 4.05 1ddiA1 ASP 554 HB2 -0.11 0.11 0.19 -0.04 2.71 2.85 1ddiA1 ASP 554 HB3 -0.13 -0.01 0.25 -0.04 2.70 2.77 1ddiA1 ALA 555 H -0.20 0.53 0.26 -0.55 8.40 8.44 1ddiA1 ALA 555 HA -0.11 0.10 0.48 -0.75 4.34 4.05 1ddiA1 ALA 555 HB3 -0.08 0.03 -0.07 -0.04 1.41 1.25 1ddiA1 ASN 556 H -0.09 0.03 -0.10 -0.55 8.53 7.82 1ddiA1 ASN 556 HA -0.05 0.17 0.30 -0.75 4.76 4.43 1ddiA1 ASN 556 HB2 -0.06 -0.08 0.13 -0.04 2.88 2.82 1ddiA1 ASN 556 HB3 -0.06 0.04 -0.07 -0.04 2.79 2.66 1ddiA1 ASN 556 HD21 -0.03 0.07 0.02 -0.04 7.03 7.05 1ddiA1 ASN 556 HD22 -0.04 -0.07 0.05 -0.04 7.74 7.64 1ddiA1 ARG 557 H -0.09 -0.14 -0.11 -0.55 8.46 7.56 1ddiA1 ARG 557 HA -0.08 0.25 0.82 -0.75 4.34 4.57 1ddiA1 MET 558 H -0.11 -0.03 0.04 -0.55 8.47 7.83 1ddiA1 MET 558 HA -0.13 0.01 0.13 -0.75 4.52 3.78 1ddiA1 MET 558 HB2 -0.12 -0.05 0.13 -0.04 2.15 2.07 1ddiA1 MET 558 HB3 -0.11 0.18 0.22 -0.04 2.03 2.28 1ddiA1 MET 558 HG2 -0.09 -0.10 -0.01 -0.04 2.63 2.39 1ddiA1 MET 558 HG3 -0.08 -0.00 0.02 -0.04 2.56 2.45 1ddiA1 MET 558 HE3 -0.08 0.05 -0.30 -0.04 2.10 1.72 1ddiA1 ALA 559 H -0.09 0.45 0.01 -0.55 8.40 8.22 1ddiA1 ALA 559 HA -0.04 0.04 0.18 -0.75 4.34 3.77 1ddiA1 ALA 559 HB3 -0.05 0.06 -0.01 -0.04 1.41 1.36 1ddiA1 LYS 560 H -0.05 0.15 -0.45 -0.55 8.42 7.52 1ddiA1 LYS 560 HA -0.02 0.05 0.47 -0.75 4.32 4.07 1ddiA1 ASP 561 H -0.07 0.75 0.00 -0.55 8.40 8.53 1ddiA1 ASP 561 HA -0.06 0.06 0.37 -0.75 4.63 4.25 1ddiA1 ASP 561 HB2 -0.11 -0.02 -0.01 -0.04 2.71 2.52 1ddiA1 ASP 561 HB3 -0.09 -0.08 -0.00 -0.04 2.70 2.49 1ddiA1 VAL 562 H -0.06 0.65 -0.16 -0.55 8.24 8.13 1ddiA1 VAL 562 HA -0.09 -0.05 0.53 -0.75 4.13 3.77 1ddiA1 VAL 562 HB -0.03 0.13 0.03 -0.04 2.12 2.21 1ddiA1 VAL 562 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.67 1ddiA1 VAL 562 HG23 -0.09 -0.03 -0.10 -0.04 0.95 0.69 1ddiA1 GLU 563 H -0.00 0.58 -0.11 -0.55 8.60 8.51 1ddiA1 GLU 563 HA 0.02 0.07 0.41 -0.75 4.29 4.03 1ddiA1 GLU 563 HB2 0.08 0.09 0.11 -0.04 2.09 2.33 1ddiA1 GLU 563 HB3 0.01 0.05 0.18 -0.04 1.99 2.19 1ddiA1 GLU 563 HG2 0.01 -0.04 -0.15 -0.04 2.34 2.13 1ddiA1 GLU 563 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1ddiA1 GLN 564 H -0.03 0.54 -0.08 -0.55 8.47 8.35 1ddiA1 GLN 564 HA -0.04 0.00 0.31 -0.75 4.36 3.88 1ddiA1 ALA 565 H -0.06 0.43 -0.26 -0.55 8.40 7.97 1ddiA1 ALA 565 HA -0.05 0.01 0.45 -0.75 4.34 3.99 1ddiA1 ALA 565 HB3 -0.09 0.01 0.09 -0.04 1.41 1.38 1ddiA1 LEU 566 H -0.08 0.55 -0.26 -0.55 8.37 8.03 1ddiA1 LEU 566 HA -0.09 0.02 0.43 -0.75 4.35 3.95 1ddiA1 LEU 566 HB2 -0.13 0.11 0.13 -0.04 1.64 1.71 1ddiA1 LEU 566 HB3 -0.14 -0.01 -0.02 -0.04 1.64 1.43 1ddiA1 LEU 566 HG -0.13 0.17 0.00 -0.04 1.64 1.64 1ddiA1 LEU 566 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1ddiA1 LEU 566 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.55 1ddiA1 LEU 567 H -0.06 0.63 -0.08 -0.55 8.37 8.31 1ddiA1 LEU 567 HA -0.05 0.03 0.35 -0.75 4.35 3.93 1ddiA1 LEU 567 HB2 -0.04 0.13 0.17 -0.04 1.64 1.86 1ddiA1 LEU 567 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.44 1ddiA1 LEU 567 HG -0.05 0.10 -0.06 -0.04 1.64 1.59 1ddiA1 LEU 567 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1ddiA1 LEU 567 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 1ddiA1 GLU 568 H -0.05 0.66 -0.15 -0.55 8.60 8.51 1ddiA1 GLU 568 HA -0.08 -0.05 0.37 -0.75 4.29 3.77 1ddiA1 GLU 568 HB2 -0.04 0.14 0.14 -0.04 2.09 2.29 1ddiA1 GLU 568 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 1ddiA1 GLU 568 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.19 1ddiA1 GLU 568 HG3 -0.05 0.07 0.02 -0.04 2.34 2.34 1ddiA1 VAL 569 H -0.03 0.43 -0.27 -0.55 8.24 7.82 1ddiA1 VAL 569 HA 0.17 -0.01 0.43 -0.75 4.13 3.97 1ddiA1 VAL 569 HB 0.00 0.09 0.15 -0.04 2.12 2.32 1ddiA1 VAL 569 HG13 0.12 -0.02 -0.08 -0.04 0.97 0.95 1ddiA1 VAL 569 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 1ddiA1 ILE 570 H -0.04 0.56 -0.16 -0.55 8.25 8.05 1ddiA1 ILE 570 HA -0.31 0.04 0.26 -0.75 4.18 3.42 1ddiA1 ILE 570 HB -0.08 -0.01 0.10 -0.04 1.89 1.85 1ddiA1 ILE 570 HG12 0.21 0.01 -0.05 -0.04 1.49 1.62 1ddiA1 ILE 570 HG13 0.08 0.00 0.01 -0.04 1.21 1.26 1ddiA1 ILE 570 HG23 -0.32 0.00 -0.12 -0.04 0.93 0.45 1ddiA1 ILE 570 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.78 1ddiA1 ALA 571 H -0.16 0.53 -0.22 -0.55 8.40 8.00 1ddiA1 ALA 571 HA -0.22 -0.06 0.22 -0.75 4.34 3.53 1ddiA1 ALA 571 HB3 -0.13 -0.03 0.08 -0.04 1.41 1.28 1ddiA1 GLU 572 H -0.23 0.45 -0.05 -0.55 8.60 8.22 1ddiA1 GLU 572 HA -0.33 -0.08 0.35 -0.75 4.29 3.48 1ddiA1 PHE 573 H -0.25 0.61 0.05 -0.55 8.34 8.20 1ddiA1 PHE 573 HA -0.29 0.09 0.83 -0.75 4.62 4.50 1ddiA1 PHE 573 HB2 -0.24 0.05 0.00 -0.04 3.15 2.92 1ddiA1 PHE 573 HB3 -0.15 -0.05 0.09 -0.04 3.06 2.92 1ddiA1 PHE 573 HD2 -0.05 0.12 0.02 -0.04 7.28 7.33 1ddiA1 PHE 573 HE2 -0.02 0.03 0.00 -0.04 7.38 7.35 1ddiA1 PHE 573 HZ -0.01 0.03 0.00 -0.04 7.32 7.31 1ddiA1 GLY 574 H -0.97 0.37 -0.16 -0.55 8.43 7.13 1ddiA1 GLY 574 HA2 -1.32 0.04 0.63 -0.51 4.01 2.86 1ddiA1 GLY 574 HA3 -1.44 -0.01 0.26 -0.51 4.01 2.32 1ddiA1 GLY 575 H -0.21 0.14 0.01 -0.55 8.43 7.82 1ddiA1 GLY 575 HA2 -0.22 0.36 0.96 -0.51 4.01 4.60 1ddiA1 GLY 575 HA3 -0.13 -0.08 0.36 -0.51 4.01 3.65 1ddiA1 MET 576 H -0.18 0.12 0.13 -0.55 8.47 7.99 1ddiA1 MET 576 HA -0.08 0.03 -0.18 -0.75 4.52 3.53 1ddiA1 ASP 577 H -0.14 0.16 0.11 -0.55 8.40 7.98 1ddiA1 ASP 577 HA -0.09 0.03 0.36 -0.75 4.63 4.18 1ddiA1 THR 578 H -0.05 0.15 0.16 -0.55 8.28 8.00 1ddiA1 THR 578 HA -0.04 0.03 0.29 -0.75 4.39 3.91 1ddiA1 GLU 579 H -0.02 0.18 0.08 -0.55 8.60 8.30 1ddiA1 GLU 579 HA -0.00 0.09 0.46 -0.75 4.29 4.08 1ddiA1 ALA 580 H -0.01 0.30 -0.10 -0.55 8.40 8.04 1ddiA1 ALA 580 HA 0.04 0.10 0.57 -0.75 4.34 4.29 1ddiA1 ALA 580 HB3 0.01 0.06 0.07 -0.04 1.41 1.50 1ddiA1 ALA 581 H -0.02 0.33 -0.33 -0.55 8.40 7.83 1ddiA1 ALA 581 HA -0.01 0.11 0.24 -0.75 4.34 3.93 1ddiA1 ALA 581 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.25 1ddiA1 ASP 582 H 0.01 0.39 -0.21 -0.55 8.40 8.05 1ddiA1 ASP 582 HA 0.02 -0.01 0.35 -0.75 4.63 4.23 1ddiA1 ASP 582 HB2 0.00 0.18 0.19 -0.04 2.71 3.04 1ddiA1 ASP 582 HB3 0.01 0.20 0.21 -0.04 2.70 3.08 1ddiA1 GLU 583 H 0.05 0.48 -0.19 -0.55 8.60 8.39 1ddiA1 GLU 583 HA 0.03 -0.01 0.26 -0.75 4.29 3.81 1ddiA1 GLU 583 HB2 0.06 0.07 0.14 -0.04 2.09 2.32 1ddiA1 GLU 583 HB3 0.04 -0.00 -0.03 -0.04 1.99 1.96 1ddiA1 GLU 583 HG2 0.02 -0.03 0.03 -0.04 2.34 2.31 1ddiA1 GLU 583 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 1ddiA1 PHE 584 H 0.20 0.46 -0.48 -0.55 8.34 7.97 1ddiA1 PHE 584 HA 0.03 0.03 0.49 -0.75 4.62 4.41 1ddiA1 PHE 584 HB2 0.06 0.07 0.10 -0.04 3.15 3.34 1ddiA1 PHE 584 HB3 0.05 0.09 0.17 -0.04 3.06 3.32 1ddiA1 PHE 584 HD2 0.10 -0.02 -0.14 -0.04 7.28 7.18 1ddiA1 PHE 584 HE2 0.12 0.00 -0.07 -0.04 7.38 7.40 1ddiA1 PHE 584 HZ -0.09 0.05 -0.08 -0.04 7.32 7.16 1ddiA1 LEU 585 H 0.13 0.48 -0.07 -0.55 8.37 8.37 1ddiA1 LEU 585 HA -0.02 0.07 0.32 -0.75 4.35 3.97 1ddiA1 LEU 585 HB2 -0.02 0.02 0.04 -0.04 1.64 1.63 1ddiA1 LEU 585 HB3 -0.03 0.02 0.11 -0.04 1.64 1.70 1ddiA1 LEU 585 HG -0.32 -0.01 -0.08 -0.04 1.64 1.19 1ddiA1 LEU 585 HD13 -0.76 0.01 -0.04 -0.04 0.93 0.10 1ddiA1 LEU 585 HD23 -0.23 -0.03 -0.07 -0.04 0.89 0.52 1ddiA1 SER 586 H 0.02 0.54 -0.12 -0.55 8.46 8.35 1ddiA1 SER 586 HA 0.04 -0.04 0.34 -0.75 4.49 4.08 1ddiA1 SER 586 HB2 0.01 0.09 0.11 -0.04 3.95 4.12 1ddiA1 SER 586 HB3 0.01 -0.07 0.07 -0.04 3.93 3.91 1ddiA1 GLU 587 H -0.07 0.58 -0.24 -0.55 8.60 8.33 1ddiA1 GLU 587 HA -0.07 -0.03 0.52 -0.75 4.29 3.96 1ddiA1 GLU 587 HB2 -0.24 0.11 0.11 -0.04 2.09 2.03 1ddiA1 GLU 587 HB3 -0.19 -0.01 -0.07 -0.04 1.99 1.68 1ddiA1 GLU 587 HG2 -0.05 0.05 0.03 -0.04 2.34 2.33 1ddiA1 GLU 587 HG3 -0.07 -0.06 -0.01 -0.04 2.34 2.15 1ddiA1 LEU 588 H -0.16 0.35 -0.29 -0.55 8.37 7.72 1ddiA1 LEU 588 HA -0.16 0.05 0.59 -0.75 4.35 4.08 1ddiA1 LEU 588 HB2 -0.13 0.09 0.20 -0.04 1.64 1.76 1ddiA1 LEU 588 HB3 -0.04 -0.08 -0.06 -0.04 1.64 1.42 1ddiA1 LEU 588 HG -0.08 0.05 -0.06 -0.04 1.64 1.51 1ddiA1 LEU 588 HD13 -0.25 0.01 -0.02 -0.04 0.93 0.64 1ddiA1 LEU 588 HD23 0.09 -0.04 -0.10 -0.04 0.89 0.81 1ddiA1 ARG 589 H 0.02 0.44 -0.04 -0.55 8.46 8.33 1ddiA1 ARG 589 HA 0.06 -0.06 0.49 -0.75 4.34 4.08 1ddiA1 ARG 589 HB2 0.26 -0.04 0.14 -0.04 1.90 2.21 1ddiA1 ARG 589 HB3 0.08 0.04 0.27 -0.04 1.80 2.15 1ddiA1 ARG 589 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 1ddiA1 ARG 589 HG3 0.02 0.06 0.09 -0.04 1.67 1.80 1ddiA1 ARG 589 HD2 0.03 -0.02 0.02 -0.04 3.22 3.20 1ddiA1 ARG 589 HD3 0.12 -0.02 0.02 -0.04 3.22 3.30 1ddiA1 VAL 590 H -0.00 0.52 0.18 -0.55 8.24 8.39 1ddiA1 VAL 590 HA -0.01 -0.06 0.40 -0.75 4.13 3.72 1ddiA1 VAL 590 HB -0.03 0.11 0.18 -0.04 2.12 2.33 1ddiA1 VAL 590 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 1ddiA1 VAL 590 HG23 -0.00 -0.01 0.11 -0.04 0.95 1.01 1ddiA1 GLU 591 H -0.02 0.01 0.13 -0.55 8.60 8.18 1ddiA1 GLU 591 HA -0.04 -0.13 0.36 -0.75 4.29 3.72 1ddiA1 ARG 592 H -0.05 0.90 -0.43 -0.55 8.46 8.32 1ddiA1 ARG 592 HA -0.04 -0.02 0.32 -0.75 4.34 3.84 1ddiA1 ARG 593 H -0.13 0.89 0.07 -0.55 8.46 8.74 1ddiA1 ARG 593 HA -0.61 0.14 0.90 -0.75 4.34 4.02 1ddiA1 ARG 593 HB2 -0.22 0.06 0.08 -0.04 1.90 1.77 1ddiA1 ARG 593 HB3 -0.28 0.01 0.25 -0.04 1.80 1.74 1ddiA1 ARG 593 HG2 -1.30 -0.00 -0.00 -0.04 1.67 0.33 1ddiA1 ARG 593 HG3 -0.52 0.15 -0.22 -0.04 1.67 1.04 1ddiA1 ARG 593 HD2 -0.14 -0.06 -0.01 -0.04 3.22 2.97 1ddiA1 ARG 593 HD3 -0.18 -0.03 -0.01 -0.04 3.22 2.95 1ddiA1 TYR 594 H -0.03 0.20 -0.21 -0.55 8.29 7.70 1ddiA1 TYR 594 HA -0.17 0.27 0.82 -0.75 4.56 4.73 1ddiA1 TYR 594 HB2 -0.08 0.06 -0.18 -0.04 3.06 2.82 1ddiA1 TYR 594 HB3 -0.07 -0.04 -0.07 -0.04 2.98 2.76 1ddiA1 TYR 594 HD2 -0.04 0.06 -0.03 -0.04 7.15 7.10 1ddiA1 TYR 594 HE2 -0.01 -0.06 -0.13 -0.04 6.85 6.60 1ddiA1 GLN 595 H -0.25 0.68 0.22 -0.55 8.47 8.57 1ddiA1 GLN 595 HA -0.08 0.11 0.90 -0.75 4.36 4.53 1ddiA1 GLN 595 HB2 -0.22 0.01 0.03 -0.04 2.15 1.93 1ddiA1 GLN 595 HB3 0.06 0.09 0.10 -0.04 2.02 2.23 1ddiA1 GLN 595 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 1ddiA1 GLN 595 HG3 -0.09 -0.06 -0.47 -0.04 2.39 1.73 1ddiA1 GLN 595 HE21 0.10 0.03 -0.04 -0.04 6.97 7.02 1ddiA1 GLN 595 HE22 0.05 -0.06 -0.01 -0.04 7.69 7.63 1ddiA1 ARG 596 H 0.11 0.30 0.26 -0.55 8.46 8.59 1ddiA1 ARG 596 HA 0.30 0.27 1.10 -0.75 4.34 5.25 1ddiA1 ARG 596 HB2 -0.05 -0.02 0.02 -0.04 1.90 1.80 1ddiA1 ARG 596 HB3 -0.02 -0.10 -0.05 -0.04 1.80 1.59 1ddiA1 ARG 596 HG2 -0.26 0.10 -0.20 -0.04 1.67 1.26 1ddiA1 ARG 596 HG3 -0.52 0.04 -0.36 -0.04 1.67 0.80 1ddiA1 ARG 596 HD2 -0.08 -0.08 -0.10 -0.04 3.22 2.92 1ddiA1 ARG 596 HD3 -0.34 0.02 -0.13 -0.04 3.22 2.73 1ddiA1 ASP 597 H 0.04 0.66 0.18 -0.55 8.40 8.73 1ddiA1 ASP 597 HA -0.06 0.16 0.87 -0.75 4.63 4.85 1ddiA1 ASP 597 HB2 -0.77 0.10 -0.10 -0.04 2.71 1.90 1ddiA1 ASP 597 HB3 -0.59 -0.08 0.23 -0.04 2.70 2.22 1ddiA1 VAL 598 H -0.03 0.22 0.07 -0.55 8.24 7.95 1ddiA1 VAL 598 HA -0.32 0.20 0.96 -0.75 4.13 4.22 1ddiA1 VAL 598 HB -0.16 -0.11 -0.05 -0.04 2.12 1.77 1ddiA1 VAL 598 HG13 -0.07 -0.02 -0.34 -0.04 0.97 0.49 1ddiA1 VAL 598 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.83 1ddiA1 TYR 599 H -0.63 0.31 0.17 -0.55 8.29 7.58 1ddiA1 TYR 599 HA -0.06 0.25 0.54 -0.75 4.56 4.54 1ddiA1 TYR 599 HB2 -0.09 0.03 0.04 -0.04 3.06 2.99 1ddiA1 TYR 599 HB3 -0.10 0.19 -0.29 -0.04 2.98 2.74 1ddiA1 TYR 599 HD2 -0.10 0.05 -0.17 -0.04 7.15 6.90 1ddiA1 TYR 599 HE2 -0.08 0.04 0.02 -0.04 6.85 6.80