============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 10 0.840 -30.266 8.288 5.228 -99.200 -91.000 TRP 14 1.040 -41.690 12.512 12.215 -99.200 -91.000 TRP6 14 1.020 -41.755 13.916 14.111 -99.200 -91.000 TYR 16 0.840 -40.906 7.176 9.159 -99.200 -91.000 PHE 21 1.000 -53.410 3.169 9.167 -99.200 -91.000 TYR 35 0.840 -82.004 23.377 1.321 -99.200 -91.000 TYR 40 0.840 -75.144 15.145 2.992 -99.200 -91.000 TYR 43 0.840 -66.555 12.235 -1.909 -99.200 -91.000 HIS 56 0.900 -66.010 10.837 7.727 -99.200 -91.000 TYR 58 0.840 -64.129 18.993 0.364 -99.200 -91.000 HIS 60 0.900 -69.014 14.598 7.988 -99.200 -91.000 PHE 61 1.000 -63.016 13.060 3.470 -99.200 -91.000 TRP 63 1.040 -64.691 18.953 12.388 -99.200 -91.000 TRP6 63 1.020 -63.582 17.108 13.356 -99.200 -91.000 TYR 65 0.840 -56.693 21.976 5.740 -99.200 -91.000 PHE 72 1.000 -51.044 16.241 14.994 -99.200 -91.000 PHE 90 1.000 -75.512 16.887 -6.309 -99.200 -91.000 PHE 94 1.000 -67.398 18.771 -7.600 -99.200 -91.000 TRP 105 1.040 -55.638 16.036 2.377 -99.200 -91.000 TRP6 105 1.020 -56.727 15.470 4.394 -99.200 -91.000 HIS 112 0.900 -46.245 12.722 9.377 -99.200 -91.000 PHE 121 1.000 -55.799 9.717 9.493 -99.200 -91.000 PHE 124 1.000 -62.422 11.978 8.807 -99.200 -91.000 PHE 127 1.000 -68.082 7.636 12.042 -99.200 -91.000 TRP 133 1.040 -69.363 12.519 13.153 -99.200 -91.000 TRP6 133 1.020 -67.131 12.947 12.515 -99.200 -91.000 PHE 151 1.000 -42.904 22.147 18.248 -99.200 -91.000 PHE 176 1.000 -34.670 20.501 -0.418 -99.200 -91.000 HIS 194 0.900 -44.965 19.041 -24.378 -99.200 -91.000 TRP 195 1.040 -52.641 19.361 -20.544 -99.200 -91.000 TRP6 195 1.020 -52.814 18.133 -18.544 -99.200 -91.000 TYR 206 0.840 -48.933 15.212 -35.643 -99.200 -91.000 PHE 220 1.000 -52.831 12.497 -56.743 -99.200 -91.000 TYR 225 0.840 -52.763 6.865 -66.166 -99.200 -91.000 TYR 242 0.840 -49.443 11.715 -40.606 -99.200 -91.000 HIS 258 0.900 -53.929 13.916 -13.854 -99.200 -91.000 PHE 259 1.000 -51.668 9.454 -13.705 -99.200 -91.000 HIS 265 0.900 -50.532 21.947 -9.699 -99.200 -91.000 TYR 267 0.840 -43.595 16.128 -2.930 -99.200 -91.000 PHE 270 1.000 -46.734 17.581 0.797 -99.200 -91.000 PHE 274 1.000 -41.583 23.530 4.559 -99.200 -91.000 HIS 281 0.900 -39.630 24.964 14.258 -99.200 -91.000 TYR 317 0.840 -33.153 16.148 18.783 -99.200 -91.000 HIS 325 0.900 -43.361 11.642 6.811 -99.200 -91.000 PHE 326 1.000 -40.448 17.923 1.347 -99.200 -91.000 HIS 327 0.900 -35.050 16.429 2.509 -99.200 -91.000 TYR 332 0.840 -42.714 5.184 -3.051 -99.200 -91.000 TYR 334 0.840 -40.846 15.192 -7.303 -99.200 -91.000 TYR 341 0.840 -43.779 12.709 -18.895 -99.200 -91.000 PHE 348 1.000 -47.963 10.039 -27.915 -99.200 -91.000 TYR 349 0.840 -42.871 10.016 -28.421 -99.200 -91.000 PHE 363 1.000 -48.099 4.211 -50.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dyuA1 GLU 230 HA 0.01 -0.11 0.22 -0.75 4.29 3.66 3dyuA1 GLU 230 HB2 0.01 0.05 0.08 -0.04 2.09 2.18 3dyuA1 GLU 230 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 3dyuA1 GLU 230 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 3dyuA1 GLU 230 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.33 3dyuA1 LYS 231 H 0.01 0.04 0.11 -0.55 8.42 8.03 3dyuA1 LYS 231 HA 0.02 0.13 0.63 -0.75 4.32 4.35 3dyuA1 LYS 231 HB2 0.01 0.00 0.21 -0.04 1.87 2.05 3dyuA1 LYS 231 HB3 0.02 -0.01 0.03 -0.04 1.79 1.78 3dyuA1 LYS 231 HG2 0.02 0.02 -0.00 -0.04 1.46 1.45 3dyuA1 LYS 231 HG3 0.01 -0.03 0.06 -0.04 1.46 1.47 3dyuA1 LYS 231 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 3dyuA1 LYS 231 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3dyuA1 LYS 231 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 3dyuA1 LYS 231 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 3dyuA1 ILE 232 H 0.04 0.31 0.15 -0.55 8.25 8.20 3dyuA1 ILE 232 HA -0.02 0.14 0.73 -0.75 4.18 4.29 3dyuA1 ILE 232 HB 0.05 0.20 -0.01 -0.04 1.89 2.08 3dyuA1 ILE 232 HG12 0.00 -0.01 -0.71 -0.04 1.49 0.74 3dyuA1 ILE 232 HG13 0.00 -0.06 -0.17 -0.04 1.21 0.95 3dyuA1 ILE 232 HG23 -0.03 -0.04 -0.08 -0.04 0.93 0.73 3dyuA1 ILE 232 HD13 -0.12 0.03 0.05 -0.04 0.88 0.80 3dyuA1 PRO 233 HA 0.09 0.18 0.92 -0.51 4.44 5.13 3dyuA1 PRO 233 HB2 0.06 0.01 0.01 -0.04 2.28 2.32 3dyuA1 PRO 233 HB3 0.05 0.00 0.08 -0.04 2.02 2.11 3dyuA1 PRO 233 HG2 0.09 -0.03 0.07 -0.04 2.03 2.12 3dyuA1 PRO 233 HG3 0.05 0.02 0.03 -0.04 2.03 2.08 3dyuA1 PRO 233 HD2 0.04 0.16 0.12 -0.04 3.68 3.96 3dyuA1 PRO 233 HD3 0.04 0.06 -0.19 -0.04 3.65 3.52 3dyuA1 ILE 234 H 0.05 0.57 0.25 -0.55 8.25 8.58 3dyuA1 ILE 234 HA 0.11 0.26 0.90 -0.75 4.18 4.70 3dyuA1 ILE 234 HB -0.04 -0.12 -0.01 -0.04 1.89 1.68 3dyuA1 ILE 234 HG12 -0.07 0.07 -0.22 -0.04 1.49 1.23 3dyuA1 ILE 234 HG13 0.32 -0.04 -0.58 -0.04 1.21 0.86 3dyuA1 ILE 234 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.70 3dyuA1 ILE 234 HD13 0.17 -0.01 -0.44 -0.04 0.88 0.55 3dyuA1 ILE 235 H 0.05 0.50 0.22 -0.55 8.25 8.46 3dyuA1 ILE 235 HA -0.00 0.14 0.94 -0.75 4.18 4.50 3dyuA1 ILE 235 HB 0.03 -0.02 0.17 -0.04 1.89 2.02 3dyuA1 ILE 235 HG12 0.07 0.12 -0.08 -0.04 1.49 1.55 3dyuA1 ILE 235 HG13 0.04 0.09 -0.44 -0.04 1.21 0.86 3dyuA1 ILE 235 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.81 3dyuA1 ILE 235 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 3dyuA1 VAL 236 H 0.02 0.16 0.17 -0.55 8.24 8.04 3dyuA1 VAL 236 HA 0.06 0.15 0.64 -0.75 4.13 4.23 3dyuA1 VAL 236 HB 0.04 -0.00 0.00 -0.04 2.12 2.12 3dyuA1 VAL 236 HG13 0.07 0.00 0.02 -0.04 0.97 1.02 3dyuA1 VAL 236 HG23 0.09 0.03 -0.11 -0.04 0.95 0.92 3dyuA1 GLY 237 H 0.05 0.16 -0.02 -0.55 8.43 8.07 3dyuA1 GLY 237 HA2 0.02 0.12 0.48 -0.51 4.01 4.12 3dyuA1 GLY 237 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 3dyuA1 ASP 238 H 0.01 0.18 0.16 -0.55 8.40 8.21 3dyuA1 ASP 238 HA 0.07 0.11 0.51 -0.75 4.63 4.58 3dyuA1 ASP 238 HB2 0.16 -0.00 0.12 -0.04 2.71 2.95 3dyuA1 ASP 238 HB3 0.14 0.03 0.07 -0.04 2.70 2.90 3dyuA1 TYR 239 H 0.20 0.08 -0.02 -0.55 8.29 7.99 3dyuA1 TYR 239 HA -0.02 0.08 0.48 -0.75 4.56 4.35 3dyuA1 TYR 239 HB2 -0.01 0.06 0.01 -0.04 3.06 3.07 3dyuA1 TYR 239 HB3 -0.02 0.04 0.09 -0.04 2.98 3.05 3dyuA1 TYR 239 HD2 -0.02 -0.07 -0.11 -0.04 7.15 6.91 3dyuA1 TYR 239 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 3dyuA1 GLY 240 H 0.10 -0.06 -0.97 -0.55 8.43 6.95 3dyuA1 GLY 240 HA2 0.05 0.01 0.24 -0.51 4.01 3.80 3dyuA1 GLY 240 HA3 0.03 0.21 0.78 -0.51 4.01 4.52 3dyuA1 PRO 241 HA 0.05 0.32 0.58 -0.51 4.44 4.88 3dyuA1 PRO 241 HB2 0.02 0.12 -0.08 -0.04 2.28 2.30 3dyuA1 PRO 241 HB3 0.30 -0.02 0.01 -0.04 2.02 2.27 3dyuA1 PRO 241 HG2 -0.06 0.04 -0.06 -0.04 2.03 1.91 3dyuA1 PRO 241 HG3 -0.12 -0.03 -0.02 -0.04 2.03 1.82 3dyuA1 PRO 241 HD2 -0.01 0.11 0.21 -0.04 3.68 3.94 3dyuA1 PRO 241 HD3 0.04 0.06 0.13 -0.04 3.65 3.84 3dyuA1 MET 242 H -0.04 0.57 0.35 -0.55 8.47 8.80 3dyuA1 MET 242 HA -0.19 0.08 0.55 -0.75 4.52 4.21 3dyuA1 MET 242 HB2 0.19 -0.02 0.08 -0.04 2.15 2.36 3dyuA1 MET 242 HB3 0.04 0.07 -0.16 -0.04 2.03 1.95 3dyuA1 MET 242 HG2 0.04 -0.01 -0.21 -0.04 2.63 2.40 3dyuA1 MET 242 HG3 0.11 0.13 -0.20 -0.04 2.56 2.56 3dyuA1 MET 242 HE3 0.06 0.05 -0.00 -0.04 2.10 2.16 3dyuA1 TRP 243 H 0.01 0.11 0.13 -0.55 7.97 7.68 3dyuA1 TRP 243 HA -0.01 0.21 0.60 -0.75 4.62 4.66 3dyuA1 TRP 243 HB2 -0.54 -0.04 -0.05 -0.04 3.23 2.56 3dyuA1 TRP 243 HB3 -0.26 0.04 0.05 -0.04 3.23 3.03 3dyuA1 TRP 243 HD1 -0.34 -0.04 0.04 -0.04 7.22 6.84 3dyuA1 TRP 243 HE1 -0.02 -0.01 -0.16 -0.04 10.20 9.98 3dyuA1 TRP 243 HE3 -0.02 0.19 -0.04 -0.04 7.59 7.68 3dyuA1 TRP 243 HZ2 0.05 0.09 -0.03 -0.04 7.44 7.51 3dyuA1 TRP 243 HZ3 0.05 -0.00 -0.19 -0.04 7.13 6.95 3dyuA1 TRP 243 HH2 0.08 -0.05 0.00 -0.04 7.19 7.18 3dyuA1 VAL 244 H 0.19 0.28 0.12 -0.55 8.24 8.28 3dyuA1 VAL 244 HA 0.18 0.10 0.74 -0.75 4.13 4.40 3dyuA1 VAL 244 HB 0.07 0.04 0.16 -0.04 2.12 2.36 3dyuA1 VAL 244 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.80 3dyuA1 VAL 244 HG23 0.10 0.01 -0.10 -0.04 0.95 0.91 3dyuA1 TYR 245 H 0.46 0.15 0.04 -0.55 8.29 8.39 3dyuA1 TYR 245 HA 0.03 0.14 0.60 -0.75 4.56 4.58 3dyuA1 TYR 245 HB2 0.03 -0.07 0.10 -0.04 3.06 3.08 3dyuA1 TYR 245 HB3 0.02 0.10 0.02 -0.04 2.98 3.07 3dyuA1 TYR 245 HD2 0.05 0.06 0.00 -0.04 7.15 7.23 3dyuA1 TYR 245 HE2 0.16 0.01 0.04 -0.04 6.85 7.02 3dyuA1 PRO 246 HA 0.07 0.01 0.38 -0.51 4.44 4.39 3dyuA1 PRO 246 HB2 0.09 -0.07 -0.09 -0.04 2.28 2.17 3dyuA1 PRO 246 HB3 0.06 0.09 0.09 -0.04 2.02 2.21 3dyuA1 PRO 246 HG2 0.09 -0.04 -0.16 -0.04 2.03 1.87 3dyuA1 PRO 246 HG3 0.08 0.11 -0.02 -0.04 2.03 2.16 3dyuA1 PRO 246 HD2 0.06 0.06 0.18 -0.04 3.68 3.93 3dyuA1 PRO 246 HD3 -0.03 0.24 0.25 -0.04 3.65 4.07 3dyuA1 THR 247 H 0.06 0.08 0.15 -0.55 8.28 8.02 3dyuA1 THR 247 HA 0.05 0.16 0.62 -0.75 4.39 4.47 3dyuA1 THR 247 HB 0.04 0.03 0.10 -0.04 4.32 4.45 3dyuA1 THR 247 HG23 0.04 -0.00 0.01 -0.04 1.22 1.22 3dyuA1 SER 248 H 0.06 0.04 -0.05 -0.55 8.46 7.97 3dyuA1 SER 248 HA 0.06 0.14 0.74 -0.75 4.49 4.68 3dyuA1 SER 248 HB2 0.05 0.06 0.09 -0.04 3.95 4.12 3dyuA1 SER 248 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 3dyuA1 THR 249 H 0.07 0.24 -0.13 -0.55 8.28 7.91 3dyuA1 THR 249 HA 0.11 0.11 0.29 -0.75 4.39 4.14 3dyuA1 THR 249 HB 0.05 -0.07 -0.06 -0.04 4.32 4.20 3dyuA1 THR 249 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.14 3dyuA1 PHE 250 H -0.02 0.32 0.12 -0.55 8.34 8.21 3dyuA1 PHE 250 HA 0.04 -0.00 0.54 -0.75 4.62 4.44 3dyuA1 PHE 250 HB2 0.04 -0.18 0.12 -0.04 3.15 3.10 3dyuA1 PHE 250 HB3 0.04 0.16 -0.33 -0.04 3.06 2.89 3dyuA1 PHE 250 HD2 0.06 0.06 -0.05 -0.04 7.28 7.30 3dyuA1 PHE 250 HE2 0.11 0.00 -0.07 -0.04 7.38 7.38 3dyuA1 PHE 250 HZ 0.25 0.11 0.01 -0.04 7.32 7.65 3dyuA1 ASP 251 H 0.15 0.06 0.10 -0.55 8.40 8.17 3dyuA1 ASP 251 HA -0.12 0.27 0.84 -0.75 4.63 4.86 3dyuA1 ASP 251 HB2 -0.00 0.03 -0.05 -0.04 2.71 2.65 3dyuA1 ASP 251 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.69 3dyuA1 CYS 252 H 0.08 0.29 0.12 -0.55 8.50 8.44 3dyuA1 CYS 252 HA 0.16 0.09 0.62 -0.75 4.58 4.69 3dyuA1 CYS 252 HB2 0.27 0.07 -0.20 -0.04 2.97 3.06 3dyuA1 CYS 252 HB3 0.20 -0.01 -0.18 -0.04 2.97 2.94 3dyuA1 VAL 253 H 0.12 0.57 0.17 -0.55 8.24 8.55 3dyuA1 VAL 253 HA 0.10 0.14 0.81 -0.75 4.13 4.43 3dyuA1 VAL 253 HB 0.08 0.03 0.12 -0.04 2.12 2.31 3dyuA1 VAL 253 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.91 3dyuA1 VAL 253 HG23 0.07 0.00 -0.06 -0.04 0.95 0.92 3dyuA1 VAL 254 H 0.10 0.21 0.13 -0.55 8.24 8.13 3dyuA1 VAL 254 HA 0.17 0.44 0.91 -0.75 4.13 4.90 3dyuA1 VAL 254 HB 0.09 -0.03 0.11 -0.04 2.12 2.25 3dyuA1 VAL 254 HG13 0.09 -0.03 -0.20 -0.04 0.97 0.80 3dyuA1 VAL 254 HG23 0.22 0.01 -0.33 -0.04 0.95 0.81 3dyuA1 ALA 255 H 0.14 0.50 0.27 -0.55 8.40 8.77 3dyuA1 ALA 255 HA 0.14 0.11 0.54 -0.75 4.34 4.38 3dyuA1 ALA 255 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 3dyuA1 ASP 256 H 0.07 0.12 0.14 -0.55 8.40 8.19 3dyuA1 ASP 256 HA 0.04 0.04 0.35 -0.75 4.63 4.31 3dyuA1 ASP 256 HB2 0.05 0.05 -0.30 -0.04 2.71 2.47 3dyuA1 ASP 256 HB3 0.02 0.00 0.20 -0.04 2.70 2.88 3dyuA1 PRO 257 HA -0.16 0.11 0.45 -0.51 4.44 4.32 3dyuA1 PRO 257 HB2 -0.03 0.06 0.10 -0.04 2.28 2.37 3dyuA1 PRO 257 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 3dyuA1 PRO 257 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 3dyuA1 PRO 257 HG3 0.05 0.01 0.05 -0.04 2.03 2.09 3dyuA1 PRO 257 HD2 0.05 0.03 0.17 -0.04 3.68 3.89 3dyuA1 PRO 257 HD3 0.09 0.08 0.06 -0.04 3.65 3.84 3dyuA1 ARG 258 H -0.09 0.43 0.50 -0.55 8.46 8.75 3dyuA1 ARG 258 HA -0.04 0.06 0.51 -0.75 4.34 4.11 3dyuA1 ARG 258 HB2 -0.05 -0.03 0.03 -0.04 1.90 1.81 3dyuA1 ARG 258 HB3 -0.05 -0.14 0.12 -0.04 1.80 1.69 3dyuA1 ARG 258 HG2 -0.01 0.33 0.15 -0.04 1.67 2.10 3dyuA1 ARG 258 HG3 -0.02 -0.07 -0.03 -0.04 1.67 1.51 3dyuA1 ARG 258 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.11 3dyuA1 ARG 258 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 3dyuA1 LYS 259 H -0.07 0.23 0.10 -0.55 8.42 8.13 3dyuA1 LYS 259 HA -0.11 0.12 0.76 -0.75 4.32 4.34 3dyuA1 LYS 259 HB2 -0.07 0.08 -0.10 -0.04 1.87 1.74 3dyuA1 LYS 259 HB3 -0.08 -0.05 0.10 -0.04 1.79 1.72 3dyuA1 LYS 259 HG2 -0.12 -0.06 -0.05 -0.04 1.46 1.20 3dyuA1 LYS 259 HG3 -0.12 0.03 -0.28 -0.04 1.46 1.04 3dyuA1 LYS 259 HD2 -0.10 -0.06 -0.08 -0.04 1.69 1.41 3dyuA1 LYS 259 HD3 -0.07 0.05 -0.05 -0.04 1.68 1.57 3dyuA1 LYS 259 HE2 0.03 0.06 -0.04 -0.04 2.99 3.00 3dyuA1 LYS 259 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 3dyuA1 GLY 260 H -0.36 0.36 0.09 -0.55 8.43 7.98 3dyuA1 GLY 260 HA2 -0.13 0.17 0.82 -0.51 4.01 4.36 3dyuA1 GLY 260 HA3 -0.28 -0.00 0.27 -0.51 4.01 3.49 3dyuA1 SER 261 H -0.04 0.25 0.17 -0.55 8.46 8.30 3dyuA1 SER 261 HA -0.07 0.12 0.84 -0.75 4.49 4.63 3dyuA1 SER 261 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 3dyuA1 SER 261 HB3 0.02 -0.08 -0.03 -0.04 3.93 3.80 3dyuA1 LYS 262 H 0.18 0.17 -0.02 -0.55 8.42 8.20 3dyuA1 LYS 262 HA 0.13 0.18 0.75 -0.75 4.32 4.63 3dyuA1 LYS 262 HB2 0.29 0.02 -0.11 -0.04 1.87 2.04 3dyuA1 LYS 262 HB3 0.22 0.00 0.18 -0.04 1.79 2.15 3dyuA1 LYS 262 HG2 0.09 0.01 -0.05 -0.04 1.46 1.48 3dyuA1 LYS 262 HG3 0.09 0.04 0.06 -0.04 1.46 1.61 3dyuA1 LYS 262 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 3dyuA1 LYS 262 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3dyuA1 LYS 262 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3dyuA1 LYS 262 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 3dyuA1 MET 263 H 0.08 0.19 -0.03 -0.55 8.47 8.17 3dyuA1 MET 263 HA 0.07 -0.02 0.29 -0.75 4.52 4.11 3dyuA1 MET 263 HB2 0.08 0.04 -0.09 -0.04 2.15 2.13 3dyuA1 MET 263 HB3 0.06 0.05 0.22 -0.04 2.03 2.31 3dyuA1 MET 263 HG2 0.05 -0.03 0.06 -0.04 2.63 2.67 3dyuA1 MET 263 HG3 0.04 0.04 0.03 -0.04 2.56 2.63 3dyuA1 MET 263 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 3dyuA1 TYR 264 H 0.21 0.08 -0.07 -0.55 8.29 7.96 3dyuA1 TYR 264 HA 0.04 0.18 0.57 -0.75 4.56 4.58 3dyuA1 TYR 264 HB2 0.06 0.12 0.13 -0.04 3.06 3.33 3dyuA1 TYR 264 HB3 0.07 -0.08 0.01 -0.04 2.98 2.95 3dyuA1 TYR 264 HD2 0.05 -0.03 -0.07 -0.04 7.15 7.07 3dyuA1 TYR 264 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 3dyuA1 GLY 265 H 0.07 0.01 -0.17 -0.55 8.43 7.80 3dyuA1 GLY 265 HA2 -0.03 0.05 0.22 -0.51 4.01 3.75 3dyuA1 GLY 265 HA3 -0.12 0.22 0.82 -0.51 4.01 4.42 3dyuA1 LEU 266 H -0.06 0.29 -0.01 -0.55 8.37 8.04 3dyuA1 LEU 266 HA 0.02 0.17 0.83 -0.75 4.35 4.61 3dyuA1 LEU 266 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 3dyuA1 LEU 266 HB3 0.01 0.03 0.20 -0.04 1.64 1.84 3dyuA1 LEU 266 HG 0.05 -0.01 0.07 -0.04 1.64 1.71 3dyuA1 LEU 266 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 3dyuA1 LEU 266 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 3dyuA1 LYS 267 H 0.15 0.14 -0.53 -0.55 8.42 7.63 3dyuA1 LYS 267 HA 0.26 0.20 0.57 -0.75 4.32 4.60 3dyuA1 LYS 267 HB2 0.80 0.10 -0.25 -0.04 1.87 2.48 3dyuA1 LYS 267 HB3 0.66 -0.10 -0.07 -0.04 1.79 2.25 3dyuA1 LYS 267 HG2 0.11 -0.06 0.14 -0.04 1.46 1.60 3dyuA1 LYS 267 HG3 0.12 0.04 0.02 -0.04 1.46 1.59 3dyuA1 LYS 267 HD2 -0.99 0.04 -0.01 -0.04 1.69 0.69 3dyuA1 LYS 267 HD3 -1.24 -0.01 0.03 -0.04 1.68 0.42 3dyuA1 LYS 267 HE2 -0.22 -0.04 0.02 -0.04 2.99 2.71 3dyuA1 LYS 267 HE3 -0.19 0.01 0.00 -0.04 2.99 2.77 3dyuA1 SER 268 H 0.15 0.17 -0.06 -0.55 8.46 8.17 3dyuA1 SER 268 HA 0.08 0.00 0.76 -0.75 4.49 4.59 3dyuA1 SER 268 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.95 3dyuA1 SER 268 HB3 -0.10 0.18 0.03 -0.04 3.93 4.01 3dyuA1 TYR 269 H 0.26 0.10 0.16 -0.55 8.29 8.26 3dyuA1 TYR 269 HA 0.09 0.04 0.42 -0.75 4.56 4.36 3dyuA1 TYR 269 HB2 0.06 -0.00 0.05 -0.04 3.06 3.13 3dyuA1 TYR 269 HB3 0.04 0.03 0.10 -0.04 2.98 3.11 3dyuA1 TYR 269 HD2 0.04 0.12 -0.08 -0.04 7.15 7.18 3dyuA1 TYR 269 HE2 0.02 -0.02 -0.17 -0.04 6.85 6.63 3dyuA1 ILE 270 H 0.15 0.06 0.21 -0.55 8.25 8.12 3dyuA1 ILE 270 HA 0.01 0.22 0.57 -0.75 4.18 4.23 3dyuA1 ILE 270 HB 0.09 -0.12 0.13 -0.04 1.89 1.95 3dyuA1 ILE 270 HG12 0.22 -0.01 0.11 -0.04 1.49 1.77 3dyuA1 ILE 270 HG13 0.17 -0.00 0.08 -0.04 1.21 1.41 3dyuA1 ILE 270 HG23 -0.40 0.04 -0.14 -0.04 0.93 0.39 3dyuA1 ILE 270 HD13 0.22 0.03 0.03 -0.04 0.88 1.12 3dyuA1 GLU 271 H -0.15 0.50 0.04 -0.55 8.60 8.44 3dyuA1 GLU 271 HA 0.11 0.07 0.74 -0.75 4.29 4.46 3dyuA1 GLU 271 HB2 0.04 -0.02 -0.27 -0.04 2.09 1.80 3dyuA1 GLU 271 HB3 -0.04 -0.04 -0.12 -0.04 1.99 1.75 3dyuA1 GLU 271 HG2 0.05 0.13 -0.17 -0.04 2.34 2.31 3dyuA1 GLU 271 HG3 0.13 -0.11 -0.28 -0.04 2.34 2.04 3dyuA1 TYR 272 H 0.40 0.77 0.26 -0.55 8.29 9.17 3dyuA1 TYR 272 HA 0.11 0.19 0.88 -0.75 4.56 5.00 3dyuA1 TYR 272 HB2 0.33 0.06 0.00 -0.04 3.06 3.42 3dyuA1 TYR 272 HB3 0.15 -0.00 0.01 -0.04 2.98 3.10 3dyuA1 TYR 272 HD2 0.18 0.12 -0.05 -0.04 7.15 7.36 3dyuA1 TYR 272 HE2 0.10 -0.05 -0.05 -0.04 6.85 6.81 3dyuA1 GLN 273 H 0.23 0.35 0.24 -0.55 8.47 8.74 3dyuA1 GLN 273 HA 0.11 0.31 1.30 -0.75 4.36 5.32 3dyuA1 GLN 273 HB2 0.05 -0.00 0.02 -0.04 2.15 2.17 3dyuA1 GLN 273 HB3 0.08 -0.01 0.18 -0.04 2.02 2.24 3dyuA1 GLN 273 HG2 0.04 -0.01 -0.29 -0.04 2.40 2.10 3dyuA1 GLN 273 HG3 0.00 0.04 -0.05 -0.04 2.39 2.33 3dyuA1 GLN 273 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.86 3dyuA1 GLN 273 HE22 0.05 -0.05 -0.13 -0.04 7.69 7.51 3dyuA1 LEU 274 H 0.11 0.57 0.22 -0.55 8.37 8.72 3dyuA1 LEU 274 HA 0.19 0.34 1.03 -0.75 4.35 5.14 3dyuA1 LEU 274 HB2 0.15 0.03 0.11 -0.04 1.64 1.89 3dyuA1 LEU 274 HB3 0.22 0.01 -0.08 -0.04 1.64 1.75 3dyuA1 LEU 274 HG 0.46 -0.00 -0.17 -0.04 1.64 1.88 3dyuA1 LEU 274 HD13 0.46 -0.08 -0.34 -0.04 0.93 0.94 3dyuA1 LEU 274 HD23 0.47 0.02 -0.15 -0.04 0.89 1.18 3dyuA1 THR 275 H 0.11 0.50 0.18 -0.55 8.28 8.52 3dyuA1 THR 275 HA 0.03 0.21 0.78 -0.75 4.39 4.65 3dyuA1 THR 275 HB 0.06 -0.10 0.15 -0.04 4.32 4.39 3dyuA1 THR 275 HG23 0.02 0.02 -0.11 -0.04 1.22 1.12 3dyuA1 PRO 276 HA 0.16 0.12 0.59 -0.51 4.44 4.81 3dyuA1 PRO 276 HB2 0.01 -0.17 -0.02 -0.04 2.28 2.06 3dyuA1 PRO 276 HB3 0.08 0.05 0.14 -0.04 2.02 2.25 3dyuA1 PRO 276 HG2 0.00 0.07 -0.00 -0.04 2.03 2.06 3dyuA1 PRO 276 HG3 0.09 0.05 -0.03 -0.04 2.03 2.09 3dyuA1 PRO 276 HD2 0.00 0.34 0.11 -0.04 3.68 4.08 3dyuA1 PRO 276 HD3 0.04 0.46 0.01 -0.04 3.65 4.11 3dyuA1 THR 277 H 0.20 0.33 0.30 -0.55 8.28 8.56 3dyuA1 THR 277 HA 0.07 0.19 0.79 -0.75 4.39 4.68 3dyuA1 THR 277 HB 0.18 -0.02 0.12 -0.04 4.32 4.56 3dyuA1 THR 277 HG23 0.08 0.02 -0.05 -0.04 1.22 1.22 3dyuA1 ASN 278 H 0.07 0.04 0.15 -0.55 8.53 8.24 3dyuA1 ASN 278 HA 0.00 0.14 0.35 -0.75 4.76 4.50 3dyuA1 ASN 278 HB2 -0.21 0.07 0.10 -0.04 2.88 2.79 3dyuA1 ASN 278 HB3 -0.34 0.03 0.13 -0.04 2.79 2.56 3dyuA1 ASN 278 HD21 -0.27 0.00 -0.03 -0.04 7.03 6.69 3dyuA1 ASN 278 HD22 -0.49 0.06 -0.01 -0.04 7.74 7.26 3dyuA1 THR 279 H -0.02 -0.12 -0.50 -0.55 8.28 7.09 3dyuA1 THR 279 HA -0.02 0.26 0.77 -0.75 4.39 4.64 3dyuA1 THR 279 HB -0.05 -0.05 -0.07 -0.04 4.32 4.12 3dyuA1 THR 279 HG23 -0.03 0.01 0.08 -0.04 1.22 1.24 3dyuA1 ASN 280 H 0.01 0.08 -0.26 -0.55 8.53 7.81 3dyuA1 ASN 280 HA 0.01 0.15 0.27 -0.75 4.76 4.43 3dyuA1 ASN 280 HB2 -0.01 0.21 -0.10 -0.04 2.88 2.94 3dyuA1 ASN 280 HB3 -0.00 -0.06 0.10 -0.04 2.79 2.79 3dyuA1 ASN 280 HD21 0.01 0.01 -0.13 -0.04 7.03 6.87 3dyuA1 ASN 280 HD22 -0.00 0.03 -0.20 -0.04 7.74 7.53 3dyuA1 ARG 281 H -0.03 -0.00 -0.81 -0.55 8.46 7.06 3dyuA1 ARG 281 HA -0.05 0.04 0.70 -0.75 4.34 4.28 3dyuA1 ARG 281 HB2 -0.06 -0.05 0.05 -0.04 1.90 1.80 3dyuA1 ARG 281 HB3 -0.08 0.04 0.01 -0.04 1.80 1.73 3dyuA1 ARG 281 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.55 3dyuA1 ARG 281 HG3 -0.03 0.26 -0.04 -0.04 1.67 1.81 3dyuA1 ARG 281 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 3dyuA1 ARG 281 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.07 3dyuA1 SER 282 H -0.06 0.08 0.17 -0.55 8.46 8.12 3dyuA1 SER 282 HA -0.04 0.24 0.60 -0.75 4.49 4.52 3dyuA1 SER 282 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 3dyuA1 SER 282 HB3 -0.06 -0.05 -0.02 -0.04 3.93 3.76 3dyuA1 VAL 283 H -0.07 0.30 0.23 -0.55 8.24 8.16 3dyuA1 VAL 283 HA -0.33 0.09 0.76 -0.75 4.13 3.89 3dyuA1 VAL 283 HB -0.18 -0.04 0.10 -0.04 2.12 1.96 3dyuA1 VAL 283 HG13 -0.74 0.08 0.20 -0.04 0.97 0.47 3dyuA1 VAL 283 HG23 -0.30 0.15 -0.20 -0.04 0.95 0.56 3dyuA1 ASN 284 H -0.35 0.20 0.25 -0.55 8.53 8.08 3dyuA1 ASN 284 HA -0.02 0.34 1.20 -0.75 4.76 5.53 3dyuA1 ASN 284 HB2 -0.11 -0.04 0.04 -0.04 2.88 2.72 3dyuA1 ASN 284 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.70 3dyuA1 ASN 284 HD21 -0.08 0.01 -0.07 -0.04 7.03 6.85 3dyuA1 ASN 284 HD22 -0.11 -0.01 -0.00 -0.04 7.74 7.59 3dyuA1 HIS 285 H 0.19 0.55 0.26 -0.55 8.41 8.86 3dyuA1 HIS 285 HA 0.09 0.04 0.64 -0.75 4.63 4.64 3dyuA1 HIS 285 HB2 0.06 -0.02 -0.15 -0.04 3.26 3.11 3dyuA1 HIS 285 HB3 -0.21 -0.01 -0.10 -0.04 3.20 2.83 3dyuA1 HIS 285 HD2 -0.46 -0.07 -0.18 -0.04 6.97 6.22 3dyuA1 HIS 285 HE1 -2.08 -0.08 0.05 -0.04 7.75 5.59 3dyuA1 ARG 286 H -0.06 0.13 0.16 -0.55 8.46 8.14 3dyuA1 ARG 286 HA 0.35 0.26 0.80 -0.75 4.34 4.99 3dyuA1 ARG 286 HB2 0.18 0.02 0.15 -0.04 1.90 2.20 3dyuA1 ARG 286 HB3 0.18 0.06 0.06 -0.04 1.80 2.06 3dyuA1 ARG 286 HG2 -1.11 0.01 0.11 -0.04 1.67 0.63 3dyuA1 ARG 286 HG3 -0.27 -0.25 -0.15 -0.04 1.67 0.96 3dyuA1 ARG 286 HD2 -0.56 0.06 -0.02 -0.04 3.22 2.66 3dyuA1 ARG 286 HD3 -0.52 0.04 -0.04 -0.04 3.22 2.66 3dyuA1 TYR 287 H 0.51 0.28 0.17 -0.55 8.29 8.70 3dyuA1 TYR 287 HA 0.39 0.13 0.34 -0.75 4.56 4.67 3dyuA1 TYR 287 HB2 0.22 0.06 0.12 -0.04 3.06 3.42 3dyuA1 TYR 287 HB3 0.16 -0.04 0.10 -0.04 2.98 3.16 3dyuA1 TYR 287 HD2 -0.07 -0.01 -0.18 -0.04 7.15 6.85 3dyuA1 TYR 287 HE2 -0.16 0.03 -0.06 -0.04 6.85 6.62 3dyuA1 LYS 288 H 0.24 0.11 -0.16 -0.55 8.42 8.05 3dyuA1 LYS 288 HA 0.23 0.08 0.37 -0.75 4.32 4.24 3dyuA1 LYS 288 HB2 0.12 0.03 0.08 -0.04 1.87 2.06 3dyuA1 LYS 288 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.72 3dyuA1 LYS 288 HG2 0.21 0.03 -0.25 -0.04 1.46 1.41 3dyuA1 LYS 288 HG3 0.16 0.02 0.04 -0.04 1.46 1.64 3dyuA1 LYS 288 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 3dyuA1 LYS 288 HD3 0.07 0.04 -0.03 -0.04 1.68 1.72 3dyuA1 LYS 288 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 3dyuA1 LYS 288 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 3dyuA1 HIS 289 H 0.16 0.38 -0.52 -0.55 8.41 7.88 3dyuA1 HIS 289 HA 0.31 0.08 0.50 -0.75 4.63 4.78 3dyuA1 HIS 289 HB2 0.06 0.18 0.08 -0.04 3.26 3.55 3dyuA1 HIS 289 HB3 0.09 0.09 0.00 -0.04 3.20 3.34 3dyuA1 HIS 289 HD2 0.18 0.01 -0.17 -0.04 6.97 6.94 3dyuA1 HIS 289 HE1 -0.14 0.04 0.01 -0.04 7.75 7.62 3dyuA1 PHE 290 H 0.22 0.38 -0.07 -0.55 8.34 8.32 3dyuA1 PHE 290 HA -0.14 0.11 0.49 -0.75 4.62 4.32 3dyuA1 PHE 290 HB2 -0.64 0.14 0.18 -0.04 3.15 2.79 3dyuA1 PHE 290 HB3 -0.63 0.02 -0.02 -0.04 3.06 2.38 3dyuA1 PHE 290 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 3dyuA1 PHE 290 HE2 0.33 0.07 -0.20 -0.04 7.38 7.54 3dyuA1 PHE 290 HZ 0.27 0.00 -0.18 -0.04 7.32 7.37 3dyuA1 ASP 291 H -0.10 0.40 -0.13 -0.55 8.40 8.03 3dyuA1 ASP 291 HA -0.04 0.06 0.35 -0.75 4.63 4.25 3dyuA1 ASP 291 HB2 0.02 -0.00 0.05 -0.04 2.71 2.73 3dyuA1 ASP 291 HB3 0.15 0.16 0.06 -0.04 2.70 3.03 3dyuA1 TRP 292 H 0.34 0.28 -0.40 -0.55 7.97 7.64 3dyuA1 TRP 292 HA 0.04 0.01 0.37 -0.75 4.62 4.29 3dyuA1 TRP 292 HB2 0.14 0.03 0.14 -0.04 3.23 3.50 3dyuA1 TRP 292 HB3 0.18 0.20 0.17 -0.04 3.23 3.74 3dyuA1 TRP 292 HD1 0.01 -0.03 0.00 -0.04 7.22 7.17 3dyuA1 TRP 292 HE1 -0.10 0.03 -0.01 -0.04 10.20 10.08 3dyuA1 TRP 292 HE3 0.21 0.12 -0.18 -0.04 7.59 7.70 3dyuA1 TRP 292 HZ2 -0.18 0.18 0.07 -0.04 7.44 7.48 3dyuA1 TRP 292 HZ3 0.21 0.06 -0.10 -0.04 7.13 7.26 3dyuA1 TRP 292 HH2 -0.10 -0.00 -0.10 -0.04 7.19 6.95 3dyuA1 LEU 293 H 0.28 0.53 -0.20 -0.55 8.37 8.44 3dyuA1 LEU 293 HA -0.13 -0.01 0.36 -0.75 4.35 3.81 3dyuA1 LEU 293 HB2 -0.61 0.06 0.12 -0.04 1.64 1.17 3dyuA1 LEU 293 HB3 -0.16 0.12 0.14 -0.04 1.64 1.70 3dyuA1 LEU 293 HG 0.12 -0.04 -0.20 -0.04 1.64 1.47 3dyuA1 LEU 293 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 3dyuA1 LEU 293 HD23 -0.55 0.00 -0.07 -0.04 0.89 0.23 3dyuA1 TYR 294 H 0.07 0.68 -0.22 -0.55 8.29 8.26 3dyuA1 TYR 294 HA 0.20 0.02 0.36 -0.75 4.56 4.39 3dyuA1 TYR 294 HB2 -0.25 0.00 0.05 -0.04 3.06 2.82 3dyuA1 TYR 294 HB3 -0.12 0.13 0.22 -0.04 2.98 3.17 3dyuA1 TYR 294 HD2 0.14 0.00 -0.02 -0.04 7.15 7.23 3dyuA1 TYR 294 HE2 0.07 0.06 -0.09 -0.04 6.85 6.84 3dyuA1 GLU 295 H -0.14 0.64 -0.02 -0.55 8.60 8.53 3dyuA1 GLU 295 HA -0.49 -0.02 0.36 -0.75 4.29 3.40 3dyuA1 GLU 295 HB2 -0.35 0.11 0.11 -0.04 2.09 1.92 3dyuA1 GLU 295 HB3 -0.25 -0.05 0.03 -0.04 1.99 1.68 3dyuA1 GLU 295 HG2 -0.12 -0.06 0.03 -0.04 2.34 2.16 3dyuA1 GLU 295 HG3 -0.04 0.23 0.11 -0.04 2.34 2.59 3dyuA1 ARG 296 H -0.51 0.49 -0.33 -0.55 8.46 7.56 3dyuA1 ARG 296 HA -0.39 0.02 0.38 -0.75 4.34 3.61 3dyuA1 ARG 296 HB2 -0.54 0.16 0.15 -0.04 1.90 1.63 3dyuA1 ARG 296 HB3 -0.35 -0.07 -0.05 -0.04 1.80 1.29 3dyuA1 ARG 296 HG2 -1.63 0.12 0.01 -0.04 1.67 0.12 3dyuA1 ARG 296 HG3 -1.43 -0.05 -0.06 -0.04 1.67 0.08 3dyuA1 ARG 296 HD2 -0.31 -0.05 -0.24 -0.04 3.22 2.57 3dyuA1 ARG 296 HD3 -0.35 0.01 -0.06 -0.04 3.22 2.79 3dyuA1 LEU 297 H -0.13 0.65 -0.01 -0.55 8.37 8.33 3dyuA1 LEU 297 HA 0.07 -0.05 0.38 -0.75 4.35 4.00 3dyuA1 LEU 297 HB2 0.08 0.15 0.14 -0.04 1.64 1.97 3dyuA1 LEU 297 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 3dyuA1 LEU 297 HG 0.07 0.06 0.03 -0.04 1.64 1.77 3dyuA1 LEU 297 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 3dyuA1 LEU 297 HD23 0.14 -0.03 -0.00 -0.04 0.89 0.96 3dyuA1 LEU 298 H -0.24 0.64 -0.23 -0.55 8.37 7.99 3dyuA1 LEU 298 HA -0.11 0.03 0.46 -0.75 4.35 3.97 3dyuA1 LEU 298 HB2 -0.59 0.09 0.05 -0.04 1.64 1.15 3dyuA1 LEU 298 HB3 -0.36 0.07 0.14 -0.04 1.64 1.44 3dyuA1 LEU 298 HG -0.16 -0.04 -0.10 -0.04 1.64 1.30 3dyuA1 LEU 298 HD13 -0.06 0.01 0.04 -0.04 0.93 0.87 3dyuA1 LEU 298 HD23 -0.30 -0.02 -0.04 -0.04 0.89 0.49 3dyuA1 VAL 299 H -0.23 0.76 0.01 -0.55 8.24 8.23 3dyuA1 VAL 299 HA -0.15 -0.05 0.42 -0.75 4.13 3.61 3dyuA1 VAL 299 HB -0.22 0.13 0.19 -0.04 2.12 2.17 3dyuA1 VAL 299 HG13 -0.15 -0.03 -0.06 -0.04 0.97 0.69 3dyuA1 VAL 299 HG23 -0.19 0.09 0.08 -0.04 0.95 0.89 3dyuA1 LYS 300 H -0.26 0.72 -0.06 -0.55 8.42 8.27 3dyuA1 LYS 300 HA -0.35 -0.02 0.55 -0.75 4.32 3.74 3dyuA1 LYS 300 HB2 -0.44 0.02 0.08 -0.04 1.87 1.49 3dyuA1 LYS 300 HB3 -0.89 -0.04 0.13 -0.04 1.79 0.95 3dyuA1 LYS 300 HG2 -1.37 0.02 -0.16 -0.04 1.46 -0.09 3dyuA1 LYS 300 HG3 -0.53 0.10 0.03 -0.04 1.46 1.01 3dyuA1 LYS 300 HD2 -0.44 -0.07 -0.01 -0.04 1.69 1.12 3dyuA1 LYS 300 HD3 -1.40 -0.02 -0.03 -0.04 1.68 0.20 3dyuA1 LYS 300 HE2 -0.25 0.00 -0.00 -0.04 2.99 2.70 3dyuA1 LYS 300 HE3 -0.14 -0.17 0.03 -0.04 2.99 2.66 3dyuA1 PHE 301 H -0.13 0.56 0.08 -0.55 8.34 8.29 3dyuA1 PHE 301 HA -0.20 0.22 0.95 -0.75 4.62 4.83 3dyuA1 PHE 301 HB2 -0.23 0.11 0.01 -0.04 3.15 3.00 3dyuA1 PHE 301 HB3 -0.25 -0.06 0.08 -0.04 3.06 2.80 3dyuA1 PHE 301 HD2 -0.22 0.10 0.01 -0.04 7.28 7.13 3dyuA1 PHE 301 HE2 -0.16 -0.01 -0.04 -0.04 7.38 7.14 3dyuA1 PHE 301 HZ -0.11 -0.08 -0.00 -0.04 7.32 7.08 3dyuA1 GLY 302 H -0.06 0.41 -0.07 -0.55 8.43 8.16 3dyuA1 GLY 302 HA2 -0.04 0.07 0.37 -0.51 4.01 3.90 3dyuA1 GLY 302 HA3 -0.06 0.20 0.39 -0.51 4.01 4.03 3dyuA1 SER 303 H -0.06 0.15 -0.66 -0.55 8.46 7.34 3dyuA1 SER 303 HA 0.05 0.09 0.55 -0.75 4.49 4.43 3dyuA1 SER 303 HB2 -0.03 0.20 -0.21 -0.04 3.95 3.88 3dyuA1 SER 303 HB3 0.20 -0.06 0.02 -0.04 3.93 4.05 3dyuA1 ALA 304 H -0.01 0.55 -0.13 -0.55 8.40 8.26 3dyuA1 ALA 304 HA 0.25 0.10 0.77 -0.75 4.34 4.71 3dyuA1 ALA 304 HB3 -0.11 -0.00 -0.10 -0.04 1.41 1.15 3dyuA1 ILE 305 H -0.02 0.41 0.06 -0.55 8.25 8.15 3dyuA1 ILE 305 HA 0.03 0.23 1.00 -0.75 4.18 4.68 3dyuA1 ILE 305 HB -0.24 -0.06 -0.02 -0.04 1.89 1.53 3dyuA1 ILE 305 HG12 -0.04 0.06 -0.10 -0.04 1.49 1.37 3dyuA1 ILE 305 HG13 -0.06 -0.08 -0.40 -0.04 1.21 0.63 3dyuA1 ILE 305 HG23 -0.47 0.05 -0.15 -0.04 0.93 0.32 3dyuA1 ILE 305 HD13 -0.73 -0.02 -0.08 -0.04 0.88 0.00 3dyuA1 PRO 306 HA -0.11 0.05 0.38 -0.51 4.44 4.25 3dyuA1 PRO 306 HB2 -0.15 -0.04 -0.02 -0.04 2.28 2.03 3dyuA1 PRO 306 HB3 -0.13 0.07 0.03 -0.04 2.02 1.95 3dyuA1 PRO 306 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.96 3dyuA1 PRO 306 HG3 -0.35 0.08 -0.07 -0.04 2.03 1.66 3dyuA1 PRO 306 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 3dyuA1 PRO 306 HD3 0.03 0.23 0.14 -0.04 3.65 4.01 3dyuA1 ILE 307 H 0.02 0.14 0.10 -0.55 8.25 7.96 3dyuA1 ILE 307 HA -0.05 0.24 0.91 -0.75 4.18 4.52 3dyuA1 ILE 307 HB 0.18 -0.07 0.07 -0.04 1.89 2.03 3dyuA1 ILE 307 HG12 -0.04 0.17 -0.20 -0.04 1.49 1.39 3dyuA1 ILE 307 HG13 -0.02 -0.09 -0.18 -0.04 1.21 0.88 3dyuA1 ILE 307 HG23 0.27 0.03 -0.15 -0.04 0.93 1.05 3dyuA1 ILE 307 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.53 3dyuA1 PRO 308 HA 0.36 -0.05 0.32 -0.51 4.44 4.57 3dyuA1 PRO 308 HB2 0.05 0.04 -0.07 -0.04 2.28 2.26 3dyuA1 PRO 308 HB3 0.23 -0.00 0.06 -0.04 2.02 2.27 3dyuA1 PRO 308 HG2 -0.59 0.01 0.03 -0.04 2.03 1.44 3dyuA1 PRO 308 HG3 -0.19 0.03 0.01 -0.04 2.03 1.84 3dyuA1 PRO 308 HD2 -0.15 0.16 0.18 -0.04 3.68 3.82 3dyuA1 PRO 308 HD3 -0.02 0.14 -0.08 -0.04 3.65 3.65 3dyuA1 SER 309 H 0.16 0.04 0.11 -0.55 8.46 8.22 3dyuA1 SER 309 HA -0.07 0.09 0.49 -0.75 4.49 4.25 3dyuA1 SER 309 HB2 0.00 -0.07 -0.00 -0.04 3.95 3.84 3dyuA1 SER 309 HB3 -0.05 0.05 -0.03 -0.04 3.93 3.86 3dyuA1 LEU 310 H -0.54 0.12 0.14 -0.55 8.37 7.54 3dyuA1 LEU 310 HA -0.55 0.14 0.59 -0.75 4.35 3.77 3dyuA1 LEU 310 HB2 -0.93 0.00 0.06 -0.04 1.64 0.73 3dyuA1 LEU 310 HB3 -0.36 0.02 -0.04 -0.04 1.64 1.22 3dyuA1 LEU 310 HG -0.45 0.00 -0.04 -0.04 1.64 1.11 3dyuA1 LEU 310 HD13 -1.69 0.02 -0.08 -0.04 0.93 -0.86 3dyuA1 LEU 310 HD23 -0.55 -0.04 -0.21 -0.04 0.89 0.05 3dyuA1 PRO 311 HA -0.10 -0.00 0.37 -0.51 4.44 4.19 3dyuA1 PRO 311 HB2 -0.12 0.02 0.01 -0.04 2.28 2.15 3dyuA1 PRO 311 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 3dyuA1 PRO 311 HG2 -0.05 0.02 0.03 -0.04 2.03 2.00 3dyuA1 PRO 311 HG3 -0.11 0.02 0.05 -0.04 2.03 1.95 3dyuA1 PRO 311 HD2 -0.23 0.05 0.14 -0.04 3.68 3.60 3dyuA1 PRO 311 HD3 -0.15 0.20 0.11 -0.04 3.65 3.77 3dyuA1 ASP 312 H -0.08 0.03 0.11 -0.55 8.40 7.90 3dyuA1 ASP 312 HA -0.05 0.12 0.31 -0.75 4.63 4.26 3dyuA1 ASP 312 HB2 -0.06 -0.02 0.09 -0.04 2.71 2.68 3dyuA1 ASP 312 HB3 -0.05 -0.06 -0.10 -0.04 2.70 2.45 3dyuA1 LYS 313 H -0.04 0.18 0.03 -0.55 8.42 8.03 3dyuA1 LYS 313 HA -0.11 0.12 0.76 -0.75 4.32 4.34 3dyuA1 LYS 313 HB2 -0.03 0.01 0.22 -0.04 1.87 2.02 3dyuA1 LYS 313 HB3 -0.05 -0.00 0.11 -0.04 1.79 1.80 3dyuA1 LYS 313 HG2 -0.07 0.13 -0.20 -0.04 1.46 1.28 3dyuA1 LYS 313 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.27 3dyuA1 LYS 313 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 3dyuA1 LYS 313 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 3dyuA1 LYS 313 HE2 0.18 0.01 -0.07 -0.04 2.99 3.07 3dyuA1 LYS 313 HE3 0.07 0.04 -0.06 -0.04 2.99 3.00 3dyuA1 GLN 314 H -0.01 0.21 -0.18 -0.55 8.47 7.94 3dyuA1 GLN 314 HA -0.03 0.14 0.30 -0.75 4.36 4.03 3dyuA1 GLN 314 HB2 0.15 0.04 -0.01 -0.04 2.15 2.28 3dyuA1 GLN 314 HB3 0.02 -0.22 0.11 -0.04 2.02 1.89 3dyuA1 GLN 314 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 3dyuA1 GLN 314 HG3 -0.00 0.05 -0.13 -0.04 2.39 2.27 3dyuA1 GLN 314 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 3dyuA1 GLN 314 HE22 -0.04 -0.00 -0.05 -0.04 7.69 7.56 3dyuA1 VAL 315 H -0.02 0.14 0.07 -0.55 8.24 7.88 3dyuA1 VAL 315 HA -0.05 0.15 0.24 -0.75 4.13 3.72 3dyuA1 VAL 315 HB -0.04 -0.04 0.08 -0.04 2.12 2.07 3dyuA1 VAL 315 HG13 -0.04 0.03 0.10 -0.04 0.97 1.02 3dyuA1 VAL 315 HG23 -0.02 0.01 0.07 -0.04 0.95 0.96 3dyuA1 THR 316 H -0.11 0.83 0.19 -0.55 8.28 8.64 3dyuA1 THR 316 HA -0.16 0.02 0.31 -0.75 4.39 3.80 3dyuA1 THR 316 HB -0.07 0.16 0.02 -0.04 4.32 4.39 3dyuA1 THR 316 HG23 -0.07 -0.01 0.15 -0.04 1.22 1.25 3dyuA1 GLY 317 H -0.35 0.06 -0.47 -0.55 8.43 7.12 3dyuA1 GLY 317 HA2 -0.19 0.26 0.87 -0.51 4.01 4.44 3dyuA1 GLY 317 HA3 -0.25 0.01 0.27 -0.51 4.01 3.53 3dyuA1 ARG 318 H -0.39 0.24 -0.43 -0.55 8.46 7.32 3dyuA1 ARG 318 HA -0.96 0.03 0.27 -0.75 4.34 2.93 3dyuA1 ARG 318 HB2 -0.39 -0.01 0.01 -0.04 1.90 1.48 3dyuA1 ARG 318 HB3 -0.60 0.07 -0.06 -0.04 1.80 1.16 3dyuA1 ARG 318 HG2 -0.63 -0.01 0.13 -0.04 1.67 1.12 3dyuA1 ARG 318 HG3 -0.32 -0.02 0.02 -0.04 1.67 1.31 3dyuA1 ARG 318 HD2 -1.60 0.07 -0.13 -0.04 3.22 1.52 3dyuA1 ARG 318 HD3 -0.36 -0.06 -0.07 -0.04 3.22 2.69 3dyuA1 PHE 319 H -0.12 0.03 -0.53 -0.55 8.34 7.17 3dyuA1 PHE 319 HA 0.04 0.33 1.22 -0.75 4.62 5.46 3dyuA1 PHE 319 HB2 -0.03 -0.04 -0.04 -0.04 3.15 3.00 3dyuA1 PHE 319 HB3 -0.00 0.01 0.20 -0.04 3.06 3.23 3dyuA1 PHE 319 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.20 3dyuA1 PHE 319 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 3dyuA1 PHE 319 HZ 0.01 0.71 0.04 -0.04 7.32 8.03 3dyuA1 GLU 320 H 0.15 0.14 0.05 -0.55 8.60 8.40 3dyuA1 GLU 320 HA 0.13 0.44 1.15 -0.75 4.29 5.26 3dyuA1 GLU 320 HB2 0.08 0.01 -0.12 -0.04 2.09 2.02 3dyuA1 GLU 320 HB3 0.08 -0.10 0.05 -0.04 1.99 1.98 3dyuA1 GLU 320 HG2 0.06 -0.27 0.23 -0.04 2.34 2.32 3dyuA1 GLU 320 HG3 0.06 0.17 0.09 -0.04 2.34 2.62 3dyuA1 GLU 321 H 0.07 0.20 0.15 -0.55 8.60 8.48 3dyuA1 GLU 321 HA 0.07 0.12 0.38 -0.75 4.29 4.10 3dyuA1 GLU 321 HB2 0.05 -0.07 0.21 -0.04 2.09 2.23 3dyuA1 GLU 321 HB3 0.05 0.07 0.03 -0.04 1.99 2.10 3dyuA1 GLU 321 HG2 0.04 0.05 0.07 -0.04 2.34 2.46 3dyuA1 GLU 321 HG3 0.04 0.01 0.12 -0.04 2.34 2.47 3dyuA1 GLU 322 H 0.07 0.12 -0.01 -0.55 8.60 8.22 3dyuA1 GLU 322 HA 0.05 0.08 0.39 -0.75 4.29 4.06 3dyuA1 GLU 322 HB2 0.06 0.06 -0.02 -0.04 2.09 2.15 3dyuA1 GLU 322 HB3 0.05 0.08 0.11 -0.04 1.99 2.18 3dyuA1 GLU 322 HG2 0.06 0.07 0.05 -0.04 2.34 2.48 3dyuA1 GLU 322 HG3 0.11 -0.23 -0.05 -0.04 2.34 2.13 3dyuA1 PHE 323 H 0.21 0.07 -0.17 -0.55 8.34 7.90 3dyuA1 PHE 323 HA -0.01 0.02 0.36 -0.75 4.62 4.24 3dyuA1 PHE 323 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.19 3dyuA1 PHE 323 HB3 0.01 -0.00 0.13 -0.04 3.06 3.15 3dyuA1 PHE 323 HD2 -0.03 -0.01 -0.10 -0.04 7.28 7.10 3dyuA1 PHE 323 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.15 3dyuA1 PHE 323 HZ -0.16 0.00 -0.09 -0.04 7.32 7.03 3dyuA1 ILE 324 H 0.20 0.47 -0.03 -0.55 8.25 8.34 3dyuA1 ILE 324 HA -0.16 -0.01 0.39 -0.75 4.18 3.65 3dyuA1 ILE 324 HB 0.11 0.12 0.06 -0.04 1.89 2.13 3dyuA1 ILE 324 HG12 0.24 -0.05 0.01 -0.04 1.49 1.66 3dyuA1 ILE 324 HG13 0.34 0.00 0.02 -0.04 1.21 1.53 3dyuA1 ILE 324 HG23 0.14 -0.01 -0.04 -0.04 0.93 0.98 3dyuA1 ILE 324 HD13 0.18 0.02 -0.07 -0.04 0.88 0.96 3dyuA1 LYS 325 H 0.02 0.47 -0.27 -0.55 8.42 8.10 3dyuA1 LYS 325 HA 0.03 0.03 0.43 -0.75 4.32 4.06 3dyuA1 LYS 325 HB2 0.03 0.16 0.11 -0.04 1.87 2.13 3dyuA1 LYS 325 HB3 0.01 0.03 0.22 -0.04 1.79 2.01 3dyuA1 LYS 325 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.35 3dyuA1 LYS 325 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 3dyuA1 LYS 325 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3dyuA1 LYS 325 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 3dyuA1 LYS 325 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 3dyuA1 LYS 325 HE3 0.04 0.01 -0.11 -0.04 2.99 2.88 3dyuA1 MET 326 H -0.04 0.55 0.13 -0.55 8.47 8.57 3dyuA1 MET 326 HA -0.01 0.04 0.42 -0.75 4.52 4.22 3dyuA1 MET 326 HB2 -0.01 0.02 0.14 -0.04 2.15 2.26 3dyuA1 MET 326 HB3 -0.08 0.04 0.08 -0.04 2.03 2.03 3dyuA1 MET 326 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.57 3dyuA1 MET 326 HG3 -0.03 -0.02 -0.04 -0.04 2.56 2.43 3dyuA1 MET 326 HE3 0.11 0.00 -0.00 -0.04 2.10 2.17 3dyuA1 ARG 327 H -0.25 0.57 -0.19 -0.55 8.46 8.03 3dyuA1 ARG 327 HA -0.22 0.02 0.49 -0.75 4.34 3.88 3dyuA1 ARG 327 HB2 -0.65 -0.04 0.07 -0.04 1.90 1.24 3dyuA1 ARG 327 HB3 -0.45 0.09 0.15 -0.04 1.80 1.56 3dyuA1 ARG 327 HG2 -0.29 0.03 -0.29 -0.04 1.67 1.09 3dyuA1 ARG 327 HG3 -0.25 -0.03 -0.05 -0.04 1.67 1.29 3dyuA1 ARG 327 HD2 -0.23 -0.01 -0.05 -0.04 3.22 2.89 3dyuA1 ARG 327 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.06 3dyuA1 MET 328 H -0.08 0.80 -0.02 -0.55 8.47 8.62 3dyuA1 MET 328 HA -0.23 -0.04 0.42 -0.75 4.52 3.91 3dyuA1 MET 328 HB2 0.18 0.02 0.17 -0.04 2.15 2.47 3dyuA1 MET 328 HB3 0.05 0.11 0.19 -0.04 2.03 2.34 3dyuA1 MET 328 HG2 0.06 0.05 -0.01 -0.04 2.63 2.69 3dyuA1 MET 328 HG3 0.11 -0.08 -0.02 -0.04 2.56 2.52 3dyuA1 MET 328 HE3 0.07 0.02 0.08 -0.04 2.10 2.23 3dyuA1 GLU 329 H -0.03 0.45 -0.32 -0.55 8.60 8.15 3dyuA1 GLU 329 HA 0.04 0.03 0.52 -0.75 4.29 4.13 3dyuA1 GLU 329 HB2 0.03 0.10 0.13 -0.04 2.09 2.31 3dyuA1 GLU 329 HB3 0.04 0.12 0.17 -0.04 1.99 2.27 3dyuA1 GLU 329 HG2 0.12 -0.04 0.02 -0.04 2.34 2.40 3dyuA1 GLU 329 HG3 0.10 -0.01 0.05 -0.04 2.34 2.44 3dyuA1 ARG 330 H -0.04 0.57 -0.03 -0.55 8.46 8.41 3dyuA1 ARG 330 HA 0.03 0.01 0.48 -0.75 4.34 4.11 3dyuA1 ARG 330 HB2 -0.09 0.11 0.24 -0.04 1.90 2.11 3dyuA1 ARG 330 HB3 -0.05 -0.02 0.07 -0.04 1.80 1.76 3dyuA1 ARG 330 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.64 3dyuA1 ARG 330 HG3 -0.01 0.04 0.10 -0.04 1.67 1.76 3dyuA1 ARG 330 HD2 -0.09 0.01 -0.05 -0.04 3.22 3.05 3dyuA1 ARG 330 HD3 -0.08 -0.05 0.02 -0.04 3.22 3.07 3dyuA1 LEU 331 H -0.12 0.46 -0.22 -0.55 8.37 7.94 3dyuA1 LEU 331 HA -0.10 0.06 0.51 -0.75 4.35 4.05 3dyuA1 LEU 331 HB2 -0.31 0.09 0.12 -0.04 1.64 1.49 3dyuA1 LEU 331 HB3 -0.46 -0.04 -0.06 -0.04 1.64 1.04 3dyuA1 LEU 331 HG -0.37 0.19 -0.02 -0.04 1.64 1.41 3dyuA1 LEU 331 HD13 -1.07 -0.03 -0.10 -0.04 0.93 -0.31 3dyuA1 LEU 331 HD23 -0.61 -0.01 -0.03 -0.04 0.89 0.19 3dyuA1 GLN 332 H -0.01 0.54 -0.15 -0.55 8.47 8.31 3dyuA1 GLN 332 HA 0.09 0.01 0.45 -0.75 4.36 4.16 3dyuA1 GLN 332 HB2 0.06 0.12 0.26 -0.04 2.15 2.55 3dyuA1 GLN 332 HB3 0.06 0.14 0.31 -0.04 2.02 2.49 3dyuA1 GLN 332 HG2 0.07 -0.02 0.06 -0.04 2.40 2.47 3dyuA1 GLN 332 HG3 0.07 -0.01 -0.21 -0.04 2.39 2.20 3dyuA1 GLN 332 HE21 0.10 0.36 0.27 -0.04 6.97 7.66 3dyuA1 GLN 332 HE22 0.09 -0.10 0.10 -0.04 7.69 7.74 3dyuA1 ALA 333 H 0.08 0.52 -0.07 -0.55 8.40 8.38 3dyuA1 ALA 333 HA 0.07 0.01 0.37 -0.75 4.34 4.04 3dyuA1 ALA 333 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 3dyuA1 TRP 334 H 0.24 0.32 -0.47 -0.55 7.97 7.51 3dyuA1 TRP 334 HA 0.01 0.02 0.42 -0.75 4.62 4.32 3dyuA1 TRP 334 HB2 -0.06 0.18 0.17 -0.04 3.23 3.48 3dyuA1 TRP 334 HB3 -0.05 0.05 0.14 -0.04 3.23 3.32 3dyuA1 TRP 334 HD1 -0.05 0.08 -0.18 -0.04 7.22 7.03 3dyuA1 TRP 334 HE1 -0.06 0.59 -0.36 -0.04 10.20 10.33 3dyuA1 TRP 334 HE3 0.10 0.04 -0.21 -0.04 7.59 7.47 3dyuA1 TRP 334 HZ2 0.15 0.04 -0.10 -0.04 7.44 7.49 3dyuA1 TRP 334 HZ3 0.14 -0.01 -0.11 -0.04 7.13 7.11 3dyuA1 TRP 334 HH2 0.03 -0.02 -0.18 -0.04 7.19 6.97 3dyuA1 MET 335 H 0.28 0.69 -0.05 -0.55 8.47 8.84 3dyuA1 MET 335 HA 0.15 0.01 0.38 -0.75 4.52 4.30 3dyuA1 MET 335 HB2 0.22 0.17 0.16 -0.04 2.15 2.67 3dyuA1 MET 335 HB3 0.23 -0.03 -0.14 -0.04 2.03 2.05 3dyuA1 MET 335 HG2 0.55 0.00 -0.03 -0.04 2.63 3.10 3dyuA1 MET 335 HG3 0.42 -0.03 -0.14 -0.04 2.56 2.77 3dyuA1 MET 335 HE3 0.90 -0.00 -0.10 -0.04 2.10 2.86 3dyuA1 THR 336 H 0.06 0.56 -0.14 -0.55 8.28 8.21 3dyuA1 THR 336 HA -0.02 -0.03 0.46 -0.75 4.39 4.05 3dyuA1 THR 336 HB 0.01 0.10 0.10 -0.04 4.32 4.49 3dyuA1 THR 336 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.11 3dyuA1 ARG 337 H -0.10 0.41 -0.35 -0.55 8.46 7.86 3dyuA1 ARG 337 HA -0.08 0.01 0.41 -0.75 4.34 3.93 3dyuA1 ARG 337 HB2 -0.30 0.25 0.22 -0.04 1.90 2.03 3dyuA1 ARG 337 HB3 -0.20 -0.03 -0.03 -0.04 1.80 1.50 3dyuA1 ARG 337 HG2 0.01 0.11 0.08 -0.04 1.67 1.83 3dyuA1 ARG 337 HG3 0.07 -0.06 0.03 -0.04 1.67 1.67 3dyuA1 ARG 337 HD2 0.13 -0.00 -0.00 -0.04 3.22 3.30 3dyuA1 ARG 337 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 3dyuA1 MET 338 H -0.42 0.38 -0.15 -0.55 8.47 7.73 3dyuA1 MET 338 HA -0.50 0.01 0.43 -0.75 4.52 3.70 3dyuA1 MET 338 HB2 -0.59 0.10 0.08 -0.04 2.15 1.70 3dyuA1 MET 338 HB3 -1.10 -0.07 -0.02 -0.04 2.03 0.80 3dyuA1 MET 338 HG2 -0.93 0.26 0.16 -0.04 2.63 2.08 3dyuA1 MET 338 HG3 -1.10 -0.06 -0.03 -0.04 2.56 1.32 3dyuA1 MET 338 HE3 -0.53 -0.01 -0.06 -0.04 2.10 1.46 3dyuA1 CYS 339 H -0.19 0.59 -0.05 -0.55 8.50 8.31 3dyuA1 CYS 339 HA -0.26 0.01 0.42 -0.75 4.58 3.99 3dyuA1 CYS 339 HB2 -0.14 -0.01 0.18 -0.04 2.97 2.96 3dyuA1 CYS 339 HB3 -0.46 0.24 0.14 -0.04 2.97 2.85 3dyuA1 ARG 340 H -0.17 0.45 -0.35 -0.55 8.46 7.83 3dyuA1 ARG 340 HA -0.14 0.03 0.50 -0.75 4.34 3.98 3dyuA1 ARG 340 HB2 -0.09 0.15 0.17 -0.04 1.90 2.10 3dyuA1 ARG 340 HB3 -0.05 -0.09 0.11 -0.04 1.80 1.73 3dyuA1 ARG 340 HG2 -0.11 0.05 0.04 -0.04 1.67 1.61 3dyuA1 ARG 340 HG3 -0.12 -0.09 0.02 -0.04 1.67 1.43 3dyuA1 ARG 340 HD2 -0.09 -0.03 0.04 -0.04 3.22 3.10 3dyuA1 ARG 340 HD3 -0.11 0.09 -0.03 -0.04 3.22 3.13 3dyuA1 HIS 341 H -0.17 0.40 -0.50 -0.55 8.41 7.60 3dyuA1 HIS 341 HA -0.18 0.19 0.78 -0.75 4.63 4.67 3dyuA1 HIS 341 HB2 -0.30 0.16 0.14 -0.04 3.26 3.23 3dyuA1 HIS 341 HB3 -0.47 -0.17 0.24 -0.04 3.20 2.76 3dyuA1 HIS 341 HD2 -0.22 0.05 0.01 -0.04 6.97 6.76 3dyuA1 HIS 341 HE1 -1.17 0.06 -0.01 -0.04 7.75 6.59 3dyuA1 PRO 342 HA -0.23 0.09 0.37 -0.51 4.44 4.17 3dyuA1 PRO 342 HB2 -0.49 0.09 -0.10 -0.04 2.28 1.74 3dyuA1 PRO 342 HB3 -0.72 0.00 0.07 -0.04 2.02 1.34 3dyuA1 PRO 342 HG2 -1.06 -0.06 0.06 -0.04 2.03 0.93 3dyuA1 PRO 342 HG3 -1.00 0.02 0.04 -0.04 2.03 1.05 3dyuA1 PRO 342 HD2 -1.67 0.04 0.30 -0.04 3.68 2.31 3dyuA1 PRO 342 HD3 -0.37 0.27 0.31 -0.04 3.65 3.83 3dyuA1 VAL 343 H -0.16 0.00 -0.30 -0.55 8.24 7.23 3dyuA1 VAL 343 HA -0.39 0.27 0.81 -0.75 4.13 4.08 3dyuA1 VAL 343 HB -0.82 -0.06 0.04 -0.04 2.12 1.24 3dyuA1 VAL 343 HG13 -0.69 0.01 -0.19 -0.04 0.97 0.07 3dyuA1 VAL 343 HG23 -1.38 0.01 -0.06 -0.04 0.95 -0.51 3dyuA1 ILE 344 H -0.47 0.03 -0.04 -0.55 8.25 7.22 3dyuA1 ILE 344 HA -0.71 0.04 0.43 -0.75 4.18 3.18 3dyuA1 ILE 344 HB -0.59 0.11 0.19 -0.04 1.89 1.55 3dyuA1 ILE 344 HG12 -1.16 -0.01 -0.02 -0.04 1.49 0.25 3dyuA1 ILE 344 HG13 -1.27 -0.06 0.04 -0.04 1.21 -0.12 3dyuA1 ILE 344 HG23 -0.64 -0.02 -0.12 -0.04 0.93 0.12 3dyuA1 ILE 344 HD13 -0.64 0.02 -0.03 -0.04 0.88 0.19 3dyuA1 SER 345 H -0.29 0.57 0.07 -0.55 8.46 8.27 3dyuA1 SER 345 HA -0.03 -0.09 0.25 -0.75 4.49 3.87 3dyuA1 SER 345 HB2 0.06 -0.12 0.07 -0.04 3.95 3.92 3dyuA1 SER 345 HB3 -0.21 0.21 0.20 -0.04 3.93 4.08 3dyuA1 GLU 346 H -0.03 0.22 -0.68 -0.55 8.60 7.56 3dyuA1 GLU 346 HA 0.17 0.17 0.96 -0.75 4.29 4.83 3dyuA1 GLU 346 HB2 0.05 -0.09 0.19 -0.04 2.09 2.20 3dyuA1 GLU 346 HB3 0.09 -0.04 -0.01 -0.04 1.99 2.00 3dyuA1 GLU 346 HG2 -0.06 0.31 0.10 -0.04 2.34 2.65 3dyuA1 GLU 346 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 3dyuA1 SER 347 H 0.16 0.38 -0.26 -0.55 8.46 8.19 3dyuA1 SER 347 HA 0.10 0.19 0.78 -0.75 4.49 4.81 3dyuA1 SER 347 HB2 0.31 -0.10 0.14 -0.04 3.95 4.25 3dyuA1 SER 347 HB3 0.09 0.24 0.13 -0.04 3.93 4.36 3dyuA1 GLU 348 H 0.10 0.19 0.15 -0.55 8.60 8.49 3dyuA1 GLU 348 HA 0.10 0.14 0.46 -0.75 4.29 4.23 3dyuA1 GLU 348 HB2 0.06 0.04 0.18 -0.04 2.09 2.32 3dyuA1 GLU 348 HB3 0.07 0.01 -0.05 -0.04 1.99 1.98 3dyuA1 GLU 348 HG2 0.06 -0.01 0.04 -0.04 2.34 2.38 3dyuA1 GLU 348 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 3dyuA1 VAL 349 H 0.12 0.14 -0.00 -0.55 8.24 7.95 3dyuA1 VAL 349 HA 0.20 0.06 0.31 -0.75 4.13 3.96 3dyuA1 VAL 349 HB 0.07 0.04 0.06 -0.04 2.12 2.25 3dyuA1 VAL 349 HG13 0.13 -0.02 0.01 -0.04 0.97 1.05 3dyuA1 VAL 349 HG23 0.13 0.01 -0.20 -0.04 0.95 0.85 3dyuA1 PHE 350 H 0.32 0.10 -0.28 -0.55 8.34 7.92 3dyuA1 PHE 350 HA 0.19 0.04 0.32 -0.75 4.62 4.41 3dyuA1 PHE 350 HB2 0.05 -0.05 -0.00 -0.04 3.15 3.11 3dyuA1 PHE 350 HB3 0.09 0.14 0.01 -0.04 3.06 3.25 3dyuA1 PHE 350 HD2 0.09 0.12 -0.05 -0.04 7.28 7.39 3dyuA1 PHE 350 HE2 0.15 0.00 -0.08 -0.04 7.38 7.41 3dyuA1 PHE 350 HZ 0.09 -0.02 -0.11 -0.04 7.32 7.25 3dyuA1 GLN 351 H 0.22 0.39 -0.26 -0.55 8.47 8.28 3dyuA1 GLN 351 HA -0.06 0.03 0.42 -0.75 4.36 4.00 3dyuA1 GLN 351 HB2 0.14 0.37 0.19 -0.04 2.15 2.81 3dyuA1 GLN 351 HB3 0.09 -0.05 0.17 -0.04 2.02 2.18 3dyuA1 GLN 351 HG2 0.03 -0.06 -0.04 -0.04 2.40 2.28 3dyuA1 GLN 351 HG3 -0.00 -0.09 0.06 -0.04 2.39 2.32 3dyuA1 GLN 351 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 3dyuA1 GLN 351 HE22 -0.11 -0.09 0.03 -0.04 7.69 7.48 3dyuA1 GLN 352 H 0.14 0.75 -0.00 -0.55 8.47 8.81 3dyuA1 GLN 352 HA 0.13 0.09 0.30 -0.75 4.36 4.13 3dyuA1 GLN 352 HB2 0.18 0.05 -0.00 -0.04 2.15 2.34 3dyuA1 GLN 352 HB3 0.15 -0.09 -0.02 -0.04 2.02 2.02 3dyuA1 GLN 352 HG2 0.09 -0.02 0.03 -0.04 2.40 2.46 3dyuA1 GLN 352 HG3 0.10 0.13 0.10 -0.04 2.39 2.68 3dyuA1 GLN 352 HE21 0.05 -0.04 -0.08 -0.04 6.97 6.86 3dyuA1 GLN 352 HE22 0.07 -0.03 -0.10 -0.04 7.69 7.59 3dyuA1 PHE 353 H 0.31 0.33 -0.70 -0.55 8.34 7.74 3dyuA1 PHE 353 HA 0.37 -0.10 0.30 -0.75 4.62 4.43 3dyuA1 PHE 353 HB2 0.28 0.04 0.08 -0.04 3.15 3.51 3dyuA1 PHE 353 HB3 -0.01 0.34 0.11 -0.04 3.06 3.46 3dyuA1 PHE 353 HD2 0.20 0.02 -0.11 -0.04 7.28 7.35 3dyuA1 PHE 353 HE2 -0.28 -0.04 -0.13 -0.04 7.38 6.89 3dyuA1 PHE 353 HZ -1.61 -0.14 -0.22 -0.04 7.32 5.31 3dyuA1 LEU 354 H 0.08 0.47 -0.36 -0.55 8.37 8.01 3dyuA1 LEU 354 HA -0.01 0.03 0.57 -0.75 4.35 4.19 3dyuA1 LEU 354 HB2 -0.04 0.09 0.26 -0.04 1.64 1.92 3dyuA1 LEU 354 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.55 3dyuA1 LEU 354 HG -0.21 0.12 -0.02 -0.04 1.64 1.49 3dyuA1 LEU 354 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 3dyuA1 LEU 354 HD23 0.14 -0.02 -0.11 -0.04 0.89 0.86 3dyuA1 ASN 355 H 0.01 0.26 0.09 -0.55 8.53 8.34 3dyuA1 ASN 355 HA -0.07 0.09 0.50 -0.75 4.76 4.52 3dyuA1 ASN 355 HB2 -0.02 -0.06 0.00 -0.04 2.88 2.76 3dyuA1 ASN 355 HB3 -0.04 -0.03 0.06 -0.04 2.79 2.74 3dyuA1 ASN 355 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.91 3dyuA1 ASN 355 HD22 0.05 -0.02 0.19 -0.04 7.74 7.92 3dyuA1 PHE 356 H -0.25 0.44 0.27 -0.55 8.34 8.25 3dyuA1 PHE 356 HA -0.00 -0.03 0.61 -0.75 4.62 4.45 3dyuA1 PHE 356 HB2 0.06 -0.19 -0.10 -0.04 3.15 2.89 3dyuA1 PHE 356 HB3 0.04 0.33 -0.34 -0.04 3.06 3.05 3dyuA1 PHE 356 HD2 -0.11 0.14 -0.34 -0.04 7.28 6.93 3dyuA1 PHE 356 HE2 -0.62 0.01 -0.02 -0.04 7.38 6.71 3dyuA1 PHE 356 HZ -0.80 -0.05 0.07 -0.04 7.32 6.50 3dyuA1 ARG 357 H 0.10 0.00 0.13 -0.55 8.46 8.14 3dyuA1 ARG 357 HA -0.20 0.31 0.97 -0.75 4.34 4.66 3dyuA1 ARG 357 HB2 -0.05 0.07 0.03 -0.04 1.90 1.91 3dyuA1 ARG 357 HB3 0.01 -0.13 0.18 -0.04 1.80 1.82 3dyuA1 ARG 357 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.58 3dyuA1 ARG 357 HG3 -0.03 -0.05 -0.22 -0.04 1.67 1.33 3dyuA1 ARG 357 HD2 -0.08 -0.00 0.03 -0.04 3.22 3.13 3dyuA1 ARG 357 HD3 -0.10 0.08 0.03 -0.04 3.22 3.19 3dyuA1 ASP 358 H 0.10 0.03 0.18 -0.55 8.40 8.17 3dyuA1 ASP 358 HA 0.06 0.19 0.51 -0.75 4.63 4.64 3dyuA1 ASP 358 HB2 0.09 -0.35 0.22 -0.04 2.71 2.64 3dyuA1 ASP 358 HB3 0.06 0.02 0.19 -0.04 2.70 2.93 3dyuA1 GLU 359 H 0.08 0.22 0.24 -0.55 8.60 8.59 3dyuA1 GLU 359 HA 0.17 0.21 0.50 -0.75 4.29 4.41 3dyuA1 GLU 359 HB2 0.06 0.06 0.17 -0.04 2.09 2.35 3dyuA1 GLU 359 HB3 0.06 -0.02 0.08 -0.04 1.99 2.08 3dyuA1 GLU 359 HG2 0.08 -0.02 0.08 -0.04 2.34 2.45 3dyuA1 GLU 359 HG3 0.08 0.04 0.14 -0.04 2.34 2.56 3dyuA1 LYS 360 H 0.09 -0.12 -0.36 -0.55 8.42 7.48 3dyuA1 LYS 360 HA 0.03 0.21 0.83 -0.75 4.32 4.64 3dyuA1 LYS 360 HB2 0.00 0.07 0.04 -0.04 1.87 1.94 3dyuA1 LYS 360 HB3 0.03 0.06 -0.02 -0.04 1.79 1.81 3dyuA1 LYS 360 HG2 0.04 -0.17 0.06 -0.04 1.46 1.36 3dyuA1 LYS 360 HG3 0.03 0.06 -0.20 -0.04 1.46 1.30 3dyuA1 LYS 360 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 3dyuA1 LYS 360 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 3dyuA1 LYS 360 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 3dyuA1 LYS 360 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 3dyuA1 GLU 361 H 0.11 -0.05 -0.12 -0.55 8.60 7.99 3dyuA1 GLU 361 HA 0.04 0.11 0.43 -0.75 4.29 4.12 3dyuA1 GLU 361 HB2 0.09 -0.05 0.20 -0.04 2.09 2.28 3dyuA1 GLU 361 HB3 0.20 0.12 0.14 -0.04 1.99 2.41 3dyuA1 GLU 361 HG2 0.14 0.14 -0.03 -0.04 2.34 2.55 3dyuA1 GLU 361 HG3 0.07 0.05 0.13 -0.04 2.34 2.54 3dyuA1 TRP 362 H 0.16 0.05 -0.70 -0.55 7.97 6.93 3dyuA1 TRP 362 HA -0.43 0.20 0.45 -0.75 4.62 4.08 3dyuA1 TRP 362 HB2 -1.34 0.15 -0.04 -0.04 3.23 1.96 3dyuA1 TRP 362 HB3 -0.36 -0.01 -0.10 -0.04 3.23 2.72 3dyuA1 TRP 362 HD1 -0.29 0.07 -0.01 -0.04 7.22 6.94 3dyuA1 TRP 362 HE1 -0.50 -0.04 -0.04 -0.04 10.20 9.57 3dyuA1 TRP 362 HE3 -0.73 0.08 -0.04 -0.04 7.59 6.85 3dyuA1 TRP 362 HZ2 -1.05 -0.07 -0.02 -0.04 7.44 6.26 3dyuA1 TRP 362 HZ3 -0.16 0.08 -0.06 -0.04 7.13 6.94 3dyuA1 TRP 362 HH2 -0.35 0.02 -0.02 -0.04 7.19 6.80 3dyuA1 LYS 363 H -0.11 0.13 -0.14 -0.55 8.42 7.74 3dyuA1 LYS 363 HA -0.72 0.05 0.32 -0.75 4.32 3.22 3dyuA1 LYS 363 HB2 -0.13 0.06 0.12 -0.04 1.87 1.89 3dyuA1 LYS 363 HB3 -0.20 0.02 0.02 -0.04 1.79 1.59 3dyuA1 LYS 363 HG2 -0.02 0.13 0.22 -0.04 1.46 1.75 3dyuA1 LYS 363 HG3 -0.06 -0.01 0.09 -0.04 1.46 1.44 3dyuA1 LYS 363 HD2 -0.24 0.00 0.03 -0.04 1.69 1.45 3dyuA1 LYS 363 HD3 -0.33 -0.02 0.00 -0.04 1.68 1.29 3dyuA1 LYS 363 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 3dyuA1 LYS 363 HE3 0.07 0.05 0.05 -0.04 2.99 3.12 3dyuA1 THR 364 H -0.14 0.36 -0.50 -0.55 8.28 7.45 3dyuA1 THR 364 HA -0.11 0.04 0.37 -0.75 4.39 3.93 3dyuA1 THR 364 HB -0.05 0.16 0.03 -0.04 4.32 4.41 3dyuA1 THR 364 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.03 3dyuA1 GLY 365 H -0.18 0.33 -0.21 -0.55 8.43 7.82 3dyuA1 GLY 365 HA2 -0.05 0.01 0.42 -0.51 4.01 3.87 3dyuA1 GLY 365 HA3 -0.10 0.14 0.29 -0.51 4.01 3.83 3dyuA1 LYS 366 H -0.77 0.69 -0.05 -0.55 8.42 7.73 3dyuA1 LYS 366 HA -0.38 0.02 0.34 -0.75 4.32 3.53 3dyuA1 LYS 366 HB2 -2.15 -0.01 0.02 -0.04 1.87 -0.31 3dyuA1 LYS 366 HB3 -1.14 0.04 0.05 -0.04 1.79 0.71 3dyuA1 LYS 366 HG2 -0.42 0.05 -0.28 -0.04 1.46 0.77 3dyuA1 LYS 366 HG3 -0.53 -0.02 -0.01 -0.04 1.46 0.86 3dyuA1 LYS 366 HD2 -0.83 -0.03 -0.05 -0.04 1.69 0.74 3dyuA1 LYS 366 HD3 -0.47 -0.02 -0.05 -0.04 1.68 1.10 3dyuA1 LYS 366 HE2 -2.70 0.02 -0.03 -0.04 2.99 0.25 3dyuA1 LYS 366 HE3 -1.61 0.00 -0.05 -0.04 2.99 1.30 3dyuA1 ARG 367 H -0.25 0.33 -0.65 -0.55 8.46 7.34 3dyuA1 ARG 367 HA -0.07 0.02 0.45 -0.75 4.34 3.99 3dyuA1 ARG 367 HB2 -0.15 0.14 0.13 -0.04 1.90 1.98 3dyuA1 ARG 367 HB3 -0.09 0.12 0.15 -0.04 1.80 1.93 3dyuA1 ARG 367 HG2 -0.05 -0.01 -0.08 -0.04 1.67 1.49 3dyuA1 ARG 367 HG3 -0.07 -0.04 -0.01 -0.04 1.67 1.51 3dyuA1 ARG 367 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.05 3dyuA1 ARG 367 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.09 3dyuA1 LYS 368 H -0.07 0.63 0.11 -0.55 8.42 8.53 3dyuA1 LYS 368 HA -0.02 -0.01 0.34 -0.75 4.32 3.87 3dyuA1 LYS 368 HB2 -0.03 0.02 0.12 -0.04 1.87 1.94 3dyuA1 LYS 368 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 3dyuA1 LYS 368 HG2 -0.00 -0.01 -0.16 -0.04 1.46 1.24 3dyuA1 LYS 368 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 3dyuA1 LYS 368 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 3dyuA1 LYS 368 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 3dyuA1 LYS 368 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 3dyuA1 LYS 368 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3dyuA1 ALA 369 H 0.04 0.78 -0.21 -0.55 8.40 8.47 3dyuA1 ALA 369 HA 0.02 -0.04 0.39 -0.75 4.34 3.95 3dyuA1 ALA 369 HB3 0.23 0.02 0.02 -0.04 1.41 1.64 3dyuA1 GLU 370 H 0.08 0.42 -0.20 -0.55 8.60 8.35 3dyuA1 GLU 370 HA -0.04 0.03 0.38 -0.75 4.29 3.91 3dyuA1 GLU 370 HB2 0.03 0.09 0.09 -0.04 2.09 2.25 3dyuA1 GLU 370 HB3 0.01 -0.08 0.11 -0.04 1.99 1.99 3dyuA1 GLU 370 HG2 0.13 -0.08 0.03 -0.04 2.34 2.38 3dyuA1 GLU 370 HG3 0.26 0.50 0.21 -0.04 2.34 3.27 3dyuA1 ARG 371 H -0.02 0.35 -0.58 -0.55 8.46 7.66 3dyuA1 ARG 371 HA -0.03 0.15 0.82 -0.75 4.34 4.52 3dyuA1 ARG 371 HB2 -0.02 0.10 0.03 -0.04 1.90 1.96 3dyuA1 ARG 371 HB3 -0.03 -0.09 0.10 -0.04 1.80 1.74 3dyuA1 ARG 371 HG2 -0.02 -0.08 -0.03 -0.04 1.67 1.50 3dyuA1 ARG 371 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.55 3dyuA1 ARG 371 HD2 -0.02 0.01 -0.19 -0.04 3.22 2.98 3dyuA1 ARG 371 HD3 -0.03 -0.02 -0.14 -0.04 3.22 3.00 3dyuA1 ASP 372 H -0.05 0.44 -0.15 -0.55 8.40 8.09 3dyuA1 ASP 372 HA -0.05 -0.04 0.49 -0.75 4.63 4.27 3dyuA1 ASP 372 HB2 -0.06 0.09 0.19 -0.04 2.71 2.89 3dyuA1 ASP 372 HB3 -0.11 0.06 0.16 -0.04 2.70 2.77 3dyuA1 GLU 373 H -0.05 0.16 0.24 -0.55 8.60 8.40 3dyuA1 GLU 373 HA -0.07 0.17 0.56 -0.75 4.29 4.21 3dyuA1 GLU 373 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.08 3dyuA1 GLU 373 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.99 3dyuA1 GLU 373 HG2 -0.04 0.01 -0.06 -0.04 2.34 2.21 3dyuA1 GLU 373 HG3 -0.04 0.24 0.05 -0.04 2.34 2.55 3dyuA1 LEU 374 H -0.08 0.05 -0.32 -0.55 8.37 7.47 3dyuA1 LEU 374 HA -0.06 0.10 0.51 -0.75 4.35 4.14 3dyuA1 LEU 374 HB2 -0.08 -0.06 0.10 -0.04 1.64 1.56 3dyuA1 LEU 374 HB3 -0.09 0.08 0.11 -0.04 1.64 1.70 3dyuA1 LEU 374 HG -0.04 -0.09 -0.02 -0.04 1.64 1.45 3dyuA1 LEU 374 HD13 -0.03 0.01 0.00 -0.04 0.93 0.88 3dyuA1 LEU 374 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.79 3dyuA1 ALA 375 H -0.10 0.45 -0.29 -0.55 8.40 7.92 3dyuA1 ALA 375 HA -0.23 0.35 0.85 -0.75 4.34 4.55 3dyuA1 ALA 375 HB3 -0.17 0.07 -0.08 -0.04 1.41 1.18 3dyuA1 GLY 376 H -0.14 0.62 0.28 -0.55 8.43 8.64 3dyuA1 GLY 376 HA2 -0.06 0.06 0.35 -0.51 4.01 3.85 3dyuA1 GLY 376 HA3 -0.05 -0.06 0.43 -0.51 4.01 3.82 3dyuA1 VAL 377 H 0.02 0.10 0.24 -0.55 8.24 8.05 3dyuA1 VAL 377 HA 0.22 0.10 0.42 -0.75 4.13 4.12 3dyuA1 VAL 377 HB 0.07 0.00 0.11 -0.04 2.12 2.26 3dyuA1 VAL 377 HG13 0.16 0.00 -0.02 -0.04 0.97 1.07 3dyuA1 VAL 377 HG23 0.08 -0.00 0.10 -0.04 0.95 1.09 3dyuA1 MET 378 H 0.01 0.21 -0.03 -0.55 8.47 8.11 3dyuA1 MET 378 HA 0.05 -0.03 0.33 -0.75 4.52 4.12 3dyuA1 MET 378 HB2 -0.04 0.35 0.17 -0.04 2.15 2.59 3dyuA1 MET 378 HB3 -0.02 -0.06 0.06 -0.04 2.03 1.98 3dyuA1 MET 378 HG2 -0.00 -0.07 0.12 -0.04 2.63 2.63 3dyuA1 MET 378 HG3 -0.01 0.05 0.09 -0.04 2.56 2.64 3dyuA1 MET 378 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06 3dyuA1 ILE 379 H -0.11 0.42 -0.80 -0.55 8.25 7.21 3dyuA1 ILE 379 HA -0.12 0.08 0.21 -0.75 4.18 3.60 3dyuA1 ILE 379 HB -0.24 0.23 0.03 -0.04 1.89 1.87 3dyuA1 ILE 379 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.31 3dyuA1 ILE 379 HG13 -0.10 -0.05 -0.16 -0.04 1.21 0.85 3dyuA1 ILE 379 HG23 -0.52 0.01 -0.13 -0.04 0.93 0.25 3dyuA1 ILE 379 HD13 -0.18 0.01 -0.00 -0.04 0.88 0.67 3dyuA1 PHE 380 H -0.04 0.47 -0.26 -0.55 8.34 7.96 3dyuA1 PHE 380 HA 0.08 0.06 0.32 -0.75 4.62 4.33 3dyuA1 PHE 380 HB2 0.02 0.05 0.03 -0.04 3.15 3.20 3dyuA1 PHE 380 HB3 0.04 -0.04 -0.02 -0.04 3.06 3.01 3dyuA1 PHE 380 HD2 0.06 0.15 0.06 -0.04 7.28 7.51 3dyuA1 PHE 380 HE2 0.12 -0.03 0.01 -0.04 7.38 7.44 3dyuA1 PHE 380 HZ 0.27 0.18 0.04 -0.04 7.32 7.77 3dyuA1 SER 381 H 0.10 0.44 -0.42 -0.55 8.46 8.04 3dyuA1 SER 381 HA 0.08 -0.00 0.41 -0.75 4.49 4.23 3dyuA1 SER 381 HB2 0.03 -0.09 0.11 -0.04 3.95 3.96 3dyuA1 SER 381 HB3 0.05 -0.11 0.13 -0.04 3.93 3.96 3dyuA1 THR 382 H 0.04 0.47 -0.45 -0.55 8.28 7.80 3dyuA1 THR 382 HA 0.03 0.11 0.77 -0.75 4.39 4.55 3dyuA1 THR 382 HB 0.01 0.12 0.17 -0.04 4.32 4.58 3dyuA1 THR 382 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.14 3dyuA1 MET 383 H 0.11 0.44 -0.26 -0.55 8.47 8.21 3dyuA1 MET 383 HA 0.11 0.44 1.02 -0.75 4.52 5.34 3dyuA1 MET 383 HB2 0.23 0.05 0.14 -0.04 2.15 2.53 3dyuA1 MET 383 HB3 0.24 -0.08 -0.03 -0.04 2.03 2.12 3dyuA1 MET 383 HG2 0.16 0.04 -0.09 -0.04 2.63 2.70 3dyuA1 MET 383 HG3 0.12 0.04 -0.09 -0.04 2.56 2.59 3dyuA1 MET 383 HE3 0.02 -0.00 -0.13 -0.04 2.10 1.95 3dyuA1 GLU 384 H 0.09 0.57 0.36 -0.55 8.60 9.08 3dyuA1 GLU 384 HA 0.02 0.25 1.04 -0.75 4.29 4.85 3dyuA1 GLU 384 HB2 0.04 0.07 -0.10 -0.04 2.09 2.06 3dyuA1 GLU 384 HB3 0.02 -0.12 0.13 -0.04 1.99 1.98 3dyuA1 GLU 384 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 3dyuA1 GLU 384 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.24 3dyuA1 PRO 385 HA -0.18 0.13 0.69 -0.51 4.44 4.57 3dyuA1 PRO 385 HB2 -0.33 0.06 0.17 -0.04 2.28 2.14 3dyuA1 PRO 385 HB3 -0.93 -0.01 0.01 -0.04 2.02 1.05 3dyuA1 PRO 385 HG2 -0.07 -0.02 0.06 -0.04 2.03 1.97 3dyuA1 PRO 385 HG3 -0.06 0.04 -0.05 -0.04 2.03 1.92 3dyuA1 PRO 385 HD2 -0.04 0.08 0.23 -0.04 3.68 3.91 3dyuA1 PRO 385 HD3 0.02 0.36 -0.13 -0.04 3.65 3.86 3dyuA1 GLU 386 H -0.10 0.92 0.41 -0.55 8.60 9.28 3dyuA1 GLU 386 HA -0.05 0.07 0.64 -0.75 4.29 4.19 3dyuA1 GLU 386 HB2 -0.02 0.09 0.32 -0.04 2.09 2.44 3dyuA1 GLU 386 HB3 -0.02 -0.09 0.27 -0.04 1.99 2.11 3dyuA1 GLU 386 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 3dyuA1 GLU 386 HG3 -0.01 0.08 -0.02 -0.04 2.34 2.34 3dyuA1 ALA 387 H -0.14 0.72 -0.25 -0.55 8.40 8.17 3dyuA1 ALA 387 HA -0.03 0.02 0.45 -0.75 4.34 4.02 3dyuA1 ALA 387 HB3 -0.10 0.01 -0.13 -0.04 1.41 1.14 3dyuA1 PRO 388 HA 0.01 0.09 0.45 -0.51 4.44 4.49 3dyuA1 PRO 388 HB2 0.04 -0.00 0.19 -0.04 2.28 2.46 3dyuA1 PRO 388 HB3 0.03 -0.00 0.13 -0.04 2.02 2.13 3dyuA1 PRO 388 HG2 0.10 0.06 -0.12 -0.04 2.03 2.03 3dyuA1 PRO 388 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 3dyuA1 PRO 388 HD2 0.07 0.10 0.14 -0.04 3.68 3.95 3dyuA1 PRO 388 HD3 0.03 0.11 0.15 -0.04 3.65 3.90 3dyuA1 ASP 389 H 0.04 0.06 0.17 -0.55 8.40 8.13 3dyuA1 ASP 389 HA 0.11 0.22 0.76 -0.75 4.63 4.96 3dyuA1 ASP 389 HB2 0.03 -0.06 0.09 -0.04 2.71 2.74 3dyuA1 ASP 389 HB3 0.04 -0.00 -0.03 -0.04 2.70 2.67 3dyuA1 LEU 390 H 0.07 0.24 0.14 -0.55 8.37 8.28 3dyuA1 LEU 390 HA 0.01 0.16 0.77 -0.75 4.35 4.53 3dyuA1 LEU 390 HB2 -0.04 -0.00 0.04 -0.04 1.64 1.60 3dyuA1 LEU 390 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 3dyuA1 LEU 390 HG 0.08 0.06 -0.16 -0.04 1.64 1.58 3dyuA1 LEU 390 HD13 -0.52 0.01 -0.06 -0.04 0.93 0.32 3dyuA1 LEU 390 HD23 0.01 0.03 -0.19 -0.04 0.89 0.70 3dyuA1 ASP 391 H -0.00 0.09 0.11 -0.55 8.40 8.05 3dyuA1 ASP 391 HA -0.00 0.07 0.36 -0.75 4.63 4.30 3dyuA1 ASP 391 HB2 -0.01 -0.07 0.12 -0.04 2.71 2.71 3dyuA1 ASP 391 HB3 -0.00 0.10 0.10 -0.04 2.70 2.86 3dyuA1 LEU 392 H -0.01 0.17 0.16 -0.55 8.37 8.15 3dyuA1 LEU 392 HA -0.02 0.14 0.39 -0.75 4.35 4.11 3dyuA1 LEU 392 HB2 -0.01 0.06 0.13 -0.04 1.64 1.78 3dyuA1 LEU 392 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 3dyuA1 LEU 392 HG -0.01 -0.06 -0.07 -0.04 1.64 1.46 3dyuA1 LEU 392 HD13 -0.02 0.06 0.12 -0.04 0.93 1.05 3dyuA1 LEU 392 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.75 3dyuA1 VAL 393 H -0.01 0.07 -0.16 -0.55 8.24 7.60 3dyuA1 VAL 393 HA -0.01 0.09 0.39 -0.75 4.13 3.85 3dyuA1 VAL 393 HB -0.01 -0.08 0.09 -0.04 2.12 2.08 3dyuA1 VAL 393 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 3dyuA1 VAL 393 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 3dyuA1 GLU 394 H -0.02 0.07 -0.14 -0.55 8.60 7.97 3dyuA1 GLU 394 HA -0.02 0.04 0.34 -0.75 4.29 3.89 3dyuA1 GLU 394 HB2 -0.02 -0.11 0.11 -0.04 2.09 2.03 3dyuA1 GLU 394 HB3 -0.04 0.11 -0.07 -0.04 1.99 1.95 3dyuA1 GLU 394 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 3dyuA1 GLU 394 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 3dyuA1 ILE 395 H -0.03 0.29 -0.59 -0.55 8.25 7.38 3dyuA1 ILE 395 HA -0.04 0.04 0.42 -0.75 4.18 3.85 3dyuA1 ILE 395 HB -0.02 0.11 0.20 -0.04 1.89 2.14 3dyuA1 ILE 395 HG12 -0.05 -0.04 -0.10 -0.04 1.49 1.25 3dyuA1 ILE 395 HG13 -0.03 0.40 -0.09 -0.04 1.21 1.45 3dyuA1 ILE 395 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 3dyuA1 ILE 395 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.63 3dyuA1 GLU 396 H -0.01 0.60 0.16 -0.55 8.60 8.80 3dyuA1 GLU 396 HA 0.01 0.01 0.42 -0.75 4.29 3.97 3dyuA1 GLU 396 HB2 -0.00 0.01 0.13 -0.04 2.09 2.18 3dyuA1 GLU 396 HB3 -0.00 0.10 0.18 -0.04 1.99 2.22 3dyuA1 GLU 396 HG2 0.00 0.00 -0.16 -0.04 2.34 2.14 3dyuA1 GLU 396 HG3 0.01 -0.06 0.06 -0.04 2.34 2.30 3dyuA1 GLN 397 H -0.01 0.44 -0.38 -0.55 8.47 7.98 3dyuA1 GLN 397 HA -0.00 0.01 0.48 -0.75 4.36 4.09 3dyuA1 GLN 397 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 3dyuA1 GLN 397 HB3 -0.02 0.17 0.10 -0.04 2.02 2.24 3dyuA1 GLN 397 HG2 -0.02 0.04 -0.16 -0.04 2.40 2.23 3dyuA1 GLN 397 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 3dyuA1 GLN 397 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3dyuA1 GLN 397 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.62 3dyuA1 LYS 398 H -0.02 0.48 -0.01 -0.55 8.42 8.31 3dyuA1 LYS 398 HA -0.02 0.02 0.50 -0.75 4.32 4.06 3dyuA1 LYS 398 HB2 -0.03 0.14 0.22 -0.04 1.87 2.16 3dyuA1 LYS 398 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 3dyuA1 LYS 398 HG2 -0.05 0.04 0.12 -0.04 1.46 1.53 3dyuA1 LYS 398 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 3dyuA1 LYS 398 HD2 -0.05 0.00 0.08 -0.04 1.69 1.68 3dyuA1 LYS 398 HD3 -0.03 -0.04 0.06 -0.04 1.68 1.63 3dyuA1 LYS 398 HE2 -0.07 0.02 0.02 -0.04 2.99 2.91 3dyuA1 LYS 398 HE3 -0.04 0.03 0.03 -0.04 2.99 2.96 3dyuA1 CYS 399 H 0.00 0.37 -0.38 -0.55 8.50 7.94 3dyuA1 CYS 399 HA 0.02 0.04 0.45 -0.75 4.58 4.33 3dyuA1 CYS 399 HB2 0.04 0.05 0.08 -0.04 2.97 3.10 3dyuA1 CYS 399 HB3 0.02 0.16 0.20 -0.04 2.97 3.31 3dyuA1 GLU 400 H 0.01 0.59 0.07 -0.55 8.60 8.72 3dyuA1 GLU 400 HA 0.01 -0.00 0.37 -0.75 4.29 3.92 3dyuA1 GLU 400 HB2 0.01 0.13 0.24 -0.04 2.09 2.42 3dyuA1 GLU 400 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 3dyuA1 GLU 400 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 3dyuA1 GLU 400 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 3dyuA1 ALA 401 H 0.00 0.53 -0.22 -0.55 8.40 8.17 3dyuA1 ALA 401 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 3dyuA1 ALA 401 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 3dyuA1 VAL 402 H -0.00 0.55 -0.06 -0.55 8.24 8.18 3dyuA1 VAL 402 HA 0.00 -0.04 0.45 -0.75 4.13 3.79 3dyuA1 VAL 402 HB -0.03 0.09 0.17 -0.04 2.12 2.31 3dyuA1 VAL 402 HG13 -0.19 -0.02 0.01 -0.04 0.97 0.73 3dyuA1 VAL 402 HG23 -0.02 0.14 0.16 -0.04 0.95 1.19 3dyuA1 GLY 403 H 0.00 0.63 -0.09 -0.55 8.43 8.42 3dyuA1 GLY 403 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.87 3dyuA1 GLY 403 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 3dyuA1 LYS 404 H 0.03 0.54 -0.22 -0.55 8.42 8.21 3dyuA1 LYS 404 HA -0.00 0.04 0.65 -0.75 4.32 4.26 3dyuA1 LYS 404 HB2 0.02 0.02 0.06 -0.04 1.87 1.92 3dyuA1 LYS 404 HB3 0.04 0.10 0.12 -0.04 1.79 2.01 3dyuA1 LYS 404 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.36 3dyuA1 LYS 404 HG3 -0.00 -0.05 0.09 -0.04 1.46 1.47 3dyuA1 LYS 404 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 3dyuA1 LYS 404 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 3dyuA1 LYS 404 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 3dyuA1 LYS 404 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 3dyuA1 PHE 405 H 0.14 0.56 0.06 -0.55 8.34 8.54 3dyuA1 PHE 405 HA -0.01 0.03 0.53 -0.75 4.62 4.42 3dyuA1 PHE 405 HB2 0.01 0.02 0.14 -0.04 3.15 3.28 3dyuA1 PHE 405 HB3 -0.04 0.08 0.25 -0.04 3.06 3.31 3dyuA1 PHE 405 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.19 3dyuA1 PHE 405 HE2 0.25 0.01 -0.04 -0.04 7.38 7.56 3dyuA1 PHE 405 HZ 0.21 -0.00 -0.03 -0.04 7.32 7.46 3dyuA1 THR 406 H 0.03 0.69 0.12 -0.55 8.28 8.58 3dyuA1 THR 406 HA -0.15 -0.01 0.38 -0.75 4.39 3.86 3dyuA1 THR 406 HB -0.21 0.00 -0.00 -0.04 4.32 4.07 3dyuA1 THR 406 HG23 -0.99 0.01 0.06 -0.04 1.22 0.26 3dyuA1 LYS 407 H -0.06 0.37 -0.32 -0.55 8.42 7.85 3dyuA1 LYS 407 HA -0.01 0.02 0.45 -0.75 4.32 4.03 3dyuA1 LYS 407 HB2 -0.01 0.12 0.17 -0.04 1.87 2.12 3dyuA1 LYS 407 HB3 -0.03 0.07 0.15 -0.04 1.79 1.93 3dyuA1 LYS 407 HG2 -0.02 -0.03 -0.13 -0.04 1.46 1.24 3dyuA1 LYS 407 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 3dyuA1 LYS 407 HD2 0.00 -0.05 0.00 -0.04 1.69 1.61 3dyuA1 LYS 407 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 3dyuA1 LYS 407 HE2 -0.01 0.09 0.04 -0.04 2.99 3.07 3dyuA1 LYS 407 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3dyuA1 ALA 408 H -0.12 0.44 -0.24 -0.55 8.40 7.93 3dyuA1 ALA 408 HA -0.09 -0.02 0.45 -0.75 4.34 3.93 3dyuA1 ALA 408 HB3 -0.17 0.04 0.20 -0.04 1.41 1.44 3dyuA1 MET 409 H -0.45 0.78 0.06 -0.55 8.47 8.31 3dyuA1 MET 409 HA -0.20 -0.03 0.38 -0.75 4.52 3.91 3dyuA1 MET 409 HB2 -0.69 0.00 0.08 -0.04 2.15 1.50 3dyuA1 MET 409 HB3 -0.24 0.09 0.05 -0.04 2.03 1.89 3dyuA1 MET 409 HG2 0.05 -0.01 -0.18 -0.04 2.63 2.44 3dyuA1 MET 409 HG3 -0.08 -0.06 0.04 -0.04 2.56 2.42 3dyuA1 MET 409 HE3 0.09 -0.01 -0.03 -0.04 2.10 2.11 3dyuA1 ASP 410 H -0.08 0.58 -0.34 -0.55 8.40 8.02 3dyuA1 ASP 410 HA 0.05 0.00 0.48 -0.75 4.63 4.41 3dyuA1 ASP 410 HB2 0.06 0.08 0.13 -0.04 2.71 2.93 3dyuA1 ASP 410 HB3 0.01 0.11 0.23 -0.04 2.70 3.00 3dyuA1 ASP 411 H -0.04 0.66 0.00 -0.55 8.40 8.48 3dyuA1 ASP 411 HA -0.01 -0.03 0.36 -0.75 4.63 4.20 3dyuA1 ASP 411 HB2 -0.04 0.21 0.25 -0.04 2.71 3.08 3dyuA1 ASP 411 HB3 -0.03 -0.09 0.04 -0.04 2.70 2.59 3dyuA1 GLY 412 H -0.06 0.52 -0.26 -0.55 8.43 8.09 3dyuA1 GLY 412 HA2 -0.05 -0.01 0.42 -0.51 4.01 3.86 3dyuA1 GLY 412 HA3 -0.07 0.05 0.31 -0.51 4.01 3.79 3dyuA1 VAL 413 H -0.02 0.77 0.01 -0.55 8.24 8.44 3dyuA1 VAL 413 HA -0.03 -0.03 0.57 -0.75 4.13 3.88 3dyuA1 VAL 413 HB 0.05 0.13 0.15 -0.04 2.12 2.41 3dyuA1 VAL 413 HG13 0.07 -0.02 0.01 -0.04 0.97 0.99 3dyuA1 VAL 413 HG23 0.02 0.05 0.06 -0.04 0.95 1.04 3dyuA1 LYS 414 H -0.00 0.58 -0.22 -0.55 8.42 8.22 3dyuA1 LYS 414 HA -0.00 0.02 0.40 -0.75 4.32 3.99 3dyuA1 LYS 414 HB2 0.00 0.18 0.12 -0.04 1.87 2.14 3dyuA1 LYS 414 HB3 0.01 -0.08 0.05 -0.04 1.79 1.73 3dyuA1 LYS 414 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 3dyuA1 LYS 414 HG3 0.02 0.26 0.02 -0.04 1.46 1.72 3dyuA1 LYS 414 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.59 3dyuA1 LYS 414 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 3dyuA1 LYS 414 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3dyuA1 LYS 414 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 3dyuA1 GLU 415 H -0.02 0.36 -0.40 -0.55 8.60 7.99 3dyuA1 GLU 415 HA -0.01 0.08 0.62 -0.75 4.29 4.23 3dyuA1 GLU 415 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 3dyuA1 GLU 415 HB3 -0.02 0.11 0.17 -0.04 1.99 2.21 3dyuA1 GLU 415 HG2 -0.01 -0.10 -0.20 -0.04 2.34 1.99 3dyuA1 GLU 415 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 3dyuA1 LEU 416 H -0.03 0.49 0.09 -0.55 8.37 8.37 3dyuA1 LEU 416 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 3dyuA1 LEU 416 HB2 -0.04 0.13 0.24 -0.04 1.64 1.93 3dyuA1 LEU 416 HB3 -0.03 0.07 0.04 -0.04 1.64 1.69 3dyuA1 LEU 416 HG -0.05 -0.01 0.07 -0.04 1.64 1.62 3dyuA1 LEU 416 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 3dyuA1 LEU 416 HD23 -0.05 -0.02 0.05 -0.04 0.89 0.82 3dyuA1 LEU 417 H -0.03 0.44 -0.64 -0.55 8.37 7.59 3dyuA1 LEU 417 HA -0.06 -0.01 0.44 -0.75 4.35 3.96 3dyuA1 LEU 417 HB2 -0.04 0.17 0.08 -0.04 1.64 1.81 3dyuA1 LEU 417 HB3 -0.09 -0.07 -0.03 -0.04 1.64 1.40 3dyuA1 LEU 417 HG -0.08 0.19 0.00 -0.04 1.64 1.71 3dyuA1 LEU 417 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.69 3dyuA1 LEU 417 HD23 -0.42 -0.05 -0.05 -0.04 0.89 0.34 3dyuA1 THR 418 H -0.01 0.41 -0.06 -0.55 8.28 8.08 3dyuA1 THR 418 HA 0.01 0.03 0.51 -0.75 4.39 4.19 3dyuA1 THR 418 HB 0.01 0.00 0.21 -0.04 4.32 4.50 3dyuA1 THR 418 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.12 3dyuA1 VAL 419 H 0.01 0.55 0.02 -0.55 8.24 8.27 3dyuA1 VAL 419 HA 0.05 0.05 0.45 -0.75 4.13 3.93 3dyuA1 VAL 419 HB 0.02 -0.02 -0.00 -0.04 2.12 2.07 3dyuA1 VAL 419 HG13 0.01 0.01 0.02 -0.04 0.97 0.96 3dyuA1 VAL 419 HG23 -0.00 0.09 0.02 -0.04 0.95 1.01 3dyuA1 GLY 420 H 0.03 0.47 -0.27 -0.55 8.43 8.11 3dyuA1 GLY 420 HA2 0.11 -0.00 0.45 -0.51 4.01 4.06 3dyuA1 GLY 420 HA3 0.07 0.14 0.33 -0.51 4.01 4.04 3dyuA1 GLN 421 H 0.07 0.70 -0.05 -0.55 8.47 8.64 3dyuA1 GLN 421 HA 0.15 -0.03 0.45 -0.75 4.36 4.17 3dyuA1 GLN 421 HB2 0.02 0.09 0.18 -0.04 2.15 2.40 3dyuA1 GLN 421 HB3 0.03 0.10 0.16 -0.04 2.02 2.27 3dyuA1 GLN 421 HG2 -0.04 0.00 0.02 -0.04 2.40 2.34 3dyuA1 GLN 421 HG3 -0.03 -0.02 -0.06 -0.04 2.39 2.24 3dyuA1 GLN 421 HE21 -0.50 -0.01 0.02 -0.04 6.97 6.44 3dyuA1 GLN 421 HE22 -0.17 0.01 0.04 -0.04 7.69 7.52 3dyuA1 GLU 422 H 0.10 0.46 -0.41 -0.55 8.60 8.20 3dyuA1 GLU 422 HA 0.08 0.00 0.44 -0.75 4.29 4.06 3dyuA1 GLU 422 HB2 0.06 0.14 0.14 -0.04 2.09 2.38 3dyuA1 GLU 422 HB3 0.09 0.10 0.21 -0.04 1.99 2.35 3dyuA1 GLU 422 HG2 0.08 -0.03 -0.11 -0.04 2.34 2.25 3dyuA1 GLU 422 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 3dyuA1 HIS 423 H 0.23 0.64 -0.04 -0.55 8.41 8.69 3dyuA1 HIS 423 HA 0.09 0.02 0.51 -0.75 4.63 4.50 3dyuA1 HIS 423 HB2 0.07 0.06 0.13 -0.04 3.26 3.49 3dyuA1 HIS 423 HB3 0.09 0.04 0.19 -0.04 3.20 3.48 3dyuA1 HIS 423 HD2 0.06 -0.03 -0.05 -0.04 6.97 6.90 3dyuA1 HIS 423 HE1 0.10 0.00 0.00 -0.04 7.75 7.81 3dyuA1 TRP 424 H 0.34 0.81 -0.03 -0.55 7.97 8.54 3dyuA1 TRP 424 HA -0.05 -0.03 0.43 -0.75 4.62 4.22 3dyuA1 TRP 424 HB2 0.02 0.09 0.14 -0.04 3.23 3.44 3dyuA1 TRP 424 HB3 0.01 0.13 0.22 -0.04 3.23 3.54 3dyuA1 TRP 424 HD1 -0.02 -0.02 -0.51 -0.04 7.22 6.63 3dyuA1 TRP 424 HE1 -0.01 0.04 -0.06 -0.04 10.20 10.13 3dyuA1 TRP 424 HE3 0.00 0.04 -0.11 -0.04 7.59 7.49 3dyuA1 TRP 424 HZ2 0.01 0.02 -0.10 -0.04 7.44 7.33 3dyuA1 TRP 424 HZ3 -0.02 -0.00 -0.13 -0.04 7.13 6.93 3dyuA1 TRP 424 HH2 0.15 0.00 -0.08 -0.04 7.19 7.22 3dyuA1 LYS 425 H 0.25 0.63 -0.06 -0.55 8.42 8.68 3dyuA1 LYS 425 HA 0.17 -0.01 0.35 -0.75 4.32 4.07 3dyuA1 LYS 425 HB2 0.03 0.01 0.15 -0.04 1.87 2.03 3dyuA1 LYS 425 HB3 0.08 0.14 0.13 -0.04 1.79 2.10 3dyuA1 LYS 425 HG2 0.05 -0.01 -0.13 -0.04 1.46 1.33 3dyuA1 LYS 425 HG3 0.03 -0.04 0.08 -0.04 1.46 1.48 3dyuA1 LYS 425 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3dyuA1 LYS 425 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 3dyuA1 LYS 425 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 3dyuA1 LYS 425 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3dyuA1 ARG 426 H 0.07 0.30 -0.75 -0.55 8.46 7.52 3dyuA1 ARG 426 HA 0.04 0.05 0.76 -0.75 4.34 4.44 3dyuA1 ARG 426 HB2 0.05 0.07 0.12 -0.04 1.90 2.10 3dyuA1 ARG 426 HB3 -0.03 0.13 0.17 -0.04 1.80 2.02 3dyuA1 ARG 426 HG2 0.02 -0.06 0.00 -0.04 1.67 1.59 3dyuA1 ARG 426 HG3 0.03 -0.06 0.12 -0.04 1.67 1.72 3dyuA1 ARG 426 HD2 0.09 0.02 0.01 -0.04 3.22 3.30 3dyuA1 ARG 426 HD3 0.06 -0.04 0.01 -0.04 3.22 3.20 3dyuA1 CYS 427 H -0.06 0.62 0.12 -0.55 8.50 8.63 3dyuA1 CYS 427 HA -0.02 0.03 0.68 -0.75 4.58 4.52 3dyuA1 CYS 427 HB2 -0.20 0.05 0.16 -0.04 2.97 2.94 3dyuA1 CYS 427 HB3 -0.13 0.02 0.09 -0.04 2.97 2.92 3dyuA1 THR 428 H 0.09 0.31 -0.14 -0.55 8.28 7.99 3dyuA1 THR 428 HA 0.05 0.22 0.96 -0.75 4.39 4.87 3dyuA1 THR 428 HB 0.15 -0.01 0.20 -0.04 4.32 4.61 3dyuA1 THR 428 HG23 0.21 0.04 -0.01 -0.04 1.22 1.43 3dyuA1 GLY 429 H 0.06 0.08 -0.48 -0.55 8.43 7.54 3dyuA1 GLY 429 HA2 0.05 0.21 1.02 -0.51 4.01 4.78 3dyuA1 GLY 429 HA3 0.05 0.10 0.38 -0.51 4.01 4.02 3dyuA1 PRO 430 HA 0.02 0.03 0.50 -0.51 4.44 4.49 3dyuA1 PRO 430 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 3dyuA1 PRO 430 HB3 0.02 0.02 0.15 -0.04 2.02 2.16 3dyuA1 PRO 430 HG2 0.02 0.09 0.22 -0.04 2.03 2.33 3dyuA1 PRO 430 HG3 0.03 0.04 0.15 -0.04 2.03 2.20 3dyuA1 PRO 430 HD2 0.04 0.16 0.37 -0.04 3.68 4.21 3dyuA1 PRO 430 HD3 0.03 0.12 0.25 -0.04 3.65 4.02 3dyuA1 LEU 431 H 0.04 0.40 -0.04 -0.55 8.37 8.23 3dyuA1 LEU 431 HA -0.02 -0.00 0.45 -0.75 4.35 4.03 3dyuA1 LEU 431 HB2 0.04 0.07 0.15 -0.04 1.64 1.87 3dyuA1 LEU 431 HB3 0.09 0.12 0.13 -0.04 1.64 1.94 3dyuA1 LEU 431 HG 0.29 -0.02 -0.12 -0.04 1.64 1.76 3dyuA1 LEU 431 HD13 -0.06 -0.03 0.09 -0.04 0.93 0.89 3dyuA1 LEU 431 HD23 0.17 0.00 0.00 -0.04 0.89 1.02 3dyuA1 PRO 432 HA 0.28 0.03 0.56 -0.51 4.44 4.79 3dyuA1 PRO 432 HB2 0.08 0.05 0.00 -0.04 2.28 2.37 3dyuA1 PRO 432 HB3 0.10 0.13 0.08 -0.04 2.02 2.29 3dyuA1 PRO 432 HG2 0.07 0.09 -0.07 -0.04 2.03 2.07 3dyuA1 PRO 432 HG3 0.11 0.04 0.07 -0.04 2.03 2.21 3dyuA1 PRO 432 HD2 0.06 0.40 -0.42 -0.04 3.68 3.68 3dyuA1 PRO 432 HD3 0.08 0.08 -0.10 -0.04 3.65 3.66 3dyuA1 LYS 433 H 0.06 0.44 -0.17 -0.55 8.42 8.20 3dyuA1 LYS 433 HA 0.05 0.01 0.32 -0.75 4.32 3.95 3dyuA1 LYS 433 HB2 0.02 0.15 0.11 -0.04 1.87 2.11 3dyuA1 LYS 433 HB3 0.02 -0.06 0.04 -0.04 1.79 1.74 3dyuA1 LYS 433 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 3dyuA1 LYS 433 HG3 0.04 0.32 0.09 -0.04 1.46 1.87 3dyuA1 LYS 433 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.62 3dyuA1 LYS 433 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 3dyuA1 LYS 433 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3dyuA1 LYS 433 HE3 0.02 -0.01 0.00 -0.04 2.99 2.95 3dyuA1 GLU 434 H -0.00 0.40 -0.50 -0.55 8.60 7.96 3dyuA1 GLU 434 HA -0.04 0.01 0.46 -0.75 4.29 3.97 3dyuA1 GLU 434 HB2 -0.11 0.16 0.20 -0.04 2.09 2.29 3dyuA1 GLU 434 HB3 -0.33 0.02 0.19 -0.04 1.99 1.83 3dyuA1 GLU 434 HG2 -0.22 -0.01 -0.01 -0.04 2.34 2.05 3dyuA1 GLU 434 HG3 -0.11 -0.08 0.05 -0.04 2.34 2.16 3dyuA1 TYR 435 H -0.02 0.44 0.09 -0.55 8.29 8.25 3dyuA1 TYR 435 HA 0.07 -0.05 0.40 -0.75 4.56 4.22 3dyuA1 TYR 435 HB2 0.11 0.13 0.11 -0.04 3.06 3.37 3dyuA1 TYR 435 HB3 0.23 0.05 0.08 -0.04 2.98 3.30 3dyuA1 TYR 435 HD2 0.23 0.01 0.04 -0.04 7.15 7.38 3dyuA1 TYR 435 HE2 0.17 -0.02 -0.01 -0.04 6.85 6.95 3dyuA1 GLN 436 H 0.13 0.30 -0.94 -0.55 8.47 7.40 3dyuA1 GLN 436 HA 0.11 0.01 0.50 -0.75 4.36 4.23 3dyuA1 GLN 436 HB2 0.09 0.17 0.00 -0.04 2.15 2.38 3dyuA1 GLN 436 HB3 0.05 0.13 0.09 -0.04 2.02 2.26 3dyuA1 GLN 436 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.33 3dyuA1 GLN 436 HG3 0.07 -0.02 0.03 -0.04 2.39 2.42 3dyuA1 GLN 436 HE21 0.04 0.00 -0.06 -0.04 6.97 6.91 3dyuA1 GLN 436 HE22 0.05 0.01 -0.05 -0.04 7.69 7.66 3dyuA1 LYS 437 H 0.03 0.61 0.17 -0.55 8.42 8.68 3dyuA1 LYS 437 HA 0.01 0.00 0.46 -0.75 4.32 4.04 3dyuA1 LYS 437 HB2 -0.02 0.09 0.26 -0.04 1.87 2.17 3dyuA1 LYS 437 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 3dyuA1 LYS 437 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 3dyuA1 LYS 437 HG3 0.01 0.21 0.13 -0.04 1.46 1.77 3dyuA1 LYS 437 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 3dyuA1 LYS 437 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 3dyuA1 LYS 437 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3dyuA1 LYS 437 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 3dyuA1 ILE 438 H -0.01 0.67 -0.07 -0.55 8.25 8.29 3dyuA1 ILE 438 HA -0.08 0.02 0.44 -0.75 4.18 3.80 3dyuA1 ILE 438 HB -0.10 0.05 0.15 -0.04 1.89 1.95 3dyuA1 ILE 438 HG12 -0.12 -0.04 0.01 -0.04 1.49 1.30 3dyuA1 ILE 438 HG13 -0.09 0.20 -0.02 -0.04 1.21 1.26 3dyuA1 ILE 438 HG23 -0.41 -0.01 -0.12 -0.04 0.93 0.35 3dyuA1 ILE 438 HD13 -0.16 -0.01 -0.05 -0.04 0.88 0.62 3dyuA1 GLY 439 H 0.06 0.53 -0.07 -0.55 8.43 8.40 3dyuA1 GLY 439 HA2 0.08 -0.07 0.47 -0.51 4.01 3.98 3dyuA1 GLY 439 HA3 0.13 0.21 0.41 -0.51 4.01 4.26 3dyuA1 LYS 440 H 0.02 0.36 -0.66 -0.55 8.42 7.59 3dyuA1 LYS 440 HA 0.01 0.03 0.61 -0.75 4.32 4.22 3dyuA1 LYS 440 HB2 0.01 0.11 0.14 -0.04 1.87 2.08 3dyuA1 LYS 440 HB3 0.00 -0.08 0.02 -0.04 1.79 1.69 3dyuA1 LYS 440 HG2 0.03 0.42 0.10 -0.04 1.46 1.97 3dyuA1 LYS 440 HG3 0.02 -0.07 -0.01 -0.04 1.46 1.36 3dyuA1 LYS 440 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 3dyuA1 LYS 440 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 3dyuA1 LYS 440 HE2 0.03 0.02 -0.02 -0.04 2.99 2.99 3dyuA1 LYS 440 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3dyuA1 ALA 441 H -0.02 0.69 0.10 -0.55 8.40 8.63 3dyuA1 ALA 441 HA -0.03 -0.02 0.43 -0.75 4.34 3.97 3dyuA1 ALA 441 HB3 -0.04 0.02 0.18 -0.04 1.41 1.54 3dyuA1 LEU 442 H -0.03 0.68 -0.16 -0.55 8.37 8.31 3dyuA1 LEU 442 HA -0.05 0.00 0.39 -0.75 4.35 3.95 3dyuA1 LEU 442 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 3dyuA1 LEU 442 HB3 0.02 -0.04 -0.07 -0.04 1.64 1.51 3dyuA1 LEU 442 HG -0.06 0.09 -0.06 -0.04 1.64 1.57 3dyuA1 LEU 442 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.77 3dyuA1 LEU 442 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 3dyuA1 GLN 443 H -0.01 0.42 -0.16 -0.55 8.47 8.17 3dyuA1 GLN 443 HA -0.03 -0.07 0.35 -0.75 4.36 3.86 3dyuA1 GLN 443 HB2 -0.00 0.11 0.21 -0.04 2.15 2.42 3dyuA1 GLN 443 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.02 3dyuA1 GLN 443 HG2 0.01 -0.04 0.22 -0.04 2.40 2.56 3dyuA1 GLN 443 HG3 0.02 0.28 0.26 -0.04 2.39 2.91 3dyuA1 GLN 443 HE21 0.01 -0.03 0.03 -0.04 6.97 6.95 3dyuA1 GLN 443 HE22 0.00 -0.05 0.08 -0.04 7.69 7.69 3dyuA1 SER 444 H -0.04 0.61 -0.26 -0.55 8.46 8.21 3dyuA1 SER 444 HA -0.04 0.04 0.54 -0.75 4.49 4.27 3dyuA1 SER 444 HB2 -0.04 -0.05 0.08 -0.04 3.95 3.90 3dyuA1 SER 444 HB3 -0.03 0.09 0.11 -0.04 3.93 4.07 3dyuA1 LEU 445 H -0.12 0.53 -0.05 -0.55 8.37 8.18 3dyuA1 LEU 445 HA -0.27 -0.00 0.38 -0.75 4.35 3.71 3dyuA1 LEU 445 HB2 -0.17 0.10 0.19 -0.04 1.64 1.71 3dyuA1 LEU 445 HB3 -0.25 0.15 0.22 -0.04 1.64 1.71 3dyuA1 LEU 445 HG -1.21 -0.07 -0.12 -0.04 1.64 0.20 3dyuA1 LEU 445 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 3dyuA1 LEU 445 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.78 3dyuA1 ALA 446 H -0.19 0.56 -0.07 -0.55 8.40 8.15 3dyuA1 ALA 446 HA -0.21 -0.05 0.46 -0.75 4.34 3.78 3dyuA1 ALA 446 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 3dyuA1 THR 447 H -0.09 0.42 -0.37 -0.55 8.28 7.69 3dyuA1 THR 447 HA -0.01 -0.03 0.38 -0.75 4.39 3.98 3dyuA1 THR 447 HB -0.04 0.32 0.26 -0.04 4.32 4.81 3dyuA1 THR 447 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 3dyuA1 VAL 448 H -0.13 0.40 -0.21 -0.55 8.24 7.75 3dyuA1 VAL 448 HA 0.01 0.04 0.44 -0.75 4.13 3.87 3dyuA1 VAL 448 HB -0.15 0.12 0.18 -0.04 2.12 2.24 3dyuA1 VAL 448 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.90 3dyuA1 VAL 448 HG23 -0.04 0.05 -0.00 -0.04 0.95 0.91 3dyuA1 PHE 449 H -0.10 0.54 0.01 -0.55 8.34 8.23 3dyuA1 PHE 449 HA 0.02 0.02 0.44 -0.75 4.62 4.35 3dyuA1 PHE 449 HB2 0.02 0.10 0.22 -0.04 3.15 3.45 3dyuA1 PHE 449 HB3 0.03 -0.09 0.05 -0.04 3.06 3.01 3dyuA1 PHE 449 HD2 0.02 -0.06 -0.04 -0.04 7.28 7.17 3dyuA1 PHE 449 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 3dyuA1 PHE 449 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.26 3dyuA1 SER 450 H 0.13 0.63 -0.13 -0.55 8.46 8.54 3dyuA1 SER 450 HA 0.10 -0.06 0.32 -0.75 4.49 4.09 3dyuA1 SER 450 HB2 0.05 -0.07 0.11 -0.04 3.95 4.00 3dyuA1 SER 450 HB3 0.06 -0.00 0.12 -0.04 3.93 4.07 3dyuA1 SER 451 H 0.08 0.40 -0.66 -0.55 8.46 7.74 3dyuA1 SER 451 HA 0.04 0.08 0.69 -0.75 4.49 4.55 3dyuA1 SER 451 HB2 0.03 -0.08 0.11 -0.04 3.95 3.98 3dyuA1 SER 451 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 3dyuA1 SER 452 H 0.10 0.64 -0.12 -0.55 8.46 8.54 3dyuA1 SER 452 HA 0.06 -0.01 0.36 -0.75 4.49 4.16 3dyuA1 SER 452 HB2 0.05 -0.08 0.06 -0.04 3.95 3.94 3dyuA1 SER 452 HB3 0.09 0.10 0.28 -0.04 3.93 4.37 3dyuA1 GLY 453 H 0.08 0.13 -0.19 -0.55 8.43 7.90 3dyuA1 GLY 453 HA2 0.05 0.00 0.21 -0.51 4.01 3.76 3dyuA1 GLY 453 HA3 0.05 0.15 0.57 -0.51 4.01 4.26 3dyuA1 TYR 454 H 0.16 0.04 -0.04 -0.55 8.29 7.90 3dyuA1 TYR 454 HA -0.00 0.13 0.74 -0.75 4.56 4.67 3dyuA1 TYR 454 HB2 -0.01 0.02 -0.06 -0.04 3.06 2.97 3dyuA1 TYR 454 HB3 -0.01 -0.07 0.03 -0.04 2.98 2.88 3dyuA1 TYR 454 HD2 -0.02 -0.10 -0.10 -0.04 7.15 6.89 3dyuA1 TYR 454 HE2 -0.02 -0.04 -0.01 -0.04 6.85 6.75 3dyuA1 GLN 455 H -0.27 0.13 0.14 -0.55 8.47 7.93 3dyuA1 GLN 455 HA -0.18 0.04 0.46 -0.75 4.36 3.91 3dyuA1 GLN 455 HB2 -0.33 0.01 0.04 -0.04 2.15 1.82 3dyuA1 GLN 455 HB3 -0.17 -0.02 0.09 -0.04 2.02 1.87 3dyuA1 GLN 455 HG2 -0.11 0.02 0.13 -0.04 2.40 2.40 3dyuA1 GLN 455 HG3 -0.09 -0.00 0.06 -0.04 2.39 2.31 3dyuA1 GLN 455 HE21 -0.03 -0.00 0.00 -0.04 6.97 6.90 3dyuA1 GLN 455 HE22 -0.03 0.05 0.04 -0.04 7.69 7.70 3dyuA1 GLY 456 H -0.16 0.08 0.19 -0.55 8.43 7.99 3dyuA1 GLY 456 HA2 -0.10 -0.02 0.33 -0.51 4.01 3.71 3dyuA1 GLY 456 HA3 -0.24 0.13 0.55 -0.51 4.01 3.94 3dyuA1 GLU 457 H -0.03 0.35 0.18 -0.55 8.60 8.55 3dyuA1 GLU 457 HA 0.05 0.03 0.59 -0.75 4.29 4.21 3dyuA1 GLU 457 HB2 0.09 -0.17 0.06 -0.04 2.09 2.04 3dyuA1 GLU 457 HB3 0.20 0.18 -0.13 -0.04 1.99 2.20 3dyuA1 GLU 457 HG2 0.20 0.21 -0.21 -0.04 2.34 2.50 3dyuA1 GLU 457 HG3 0.08 -0.01 -0.15 -0.04 2.34 2.22 3dyuA1 THR 458 H 0.04 -0.07 0.17 -0.55 8.28 7.87 3dyuA1 THR 458 HA 0.03 0.13 0.39 -0.75 4.39 4.19 3dyuA1 THR 458 HB 0.01 0.03 -0.07 -0.04 4.32 4.25 3dyuA1 THR 458 HG23 0.01 0.05 0.16 -0.04 1.22 1.41 3dyuA1 ASP 459 H 0.02 0.13 0.18 -0.55 8.40 8.19 3dyuA1 ASP 459 HA -0.01 0.16 0.43 -0.75 4.63 4.45 3dyuA1 ASP 459 HB2 0.01 0.02 0.15 -0.04 2.71 2.84 3dyuA1 ASP 459 HB3 0.02 0.01 0.13 -0.04 2.70 2.82 3dyuA1 LEU 460 H 0.04 -0.03 -0.03 -0.55 8.37 7.80 3dyuA1 LEU 460 HA -0.04 0.20 0.56 -0.75 4.35 4.31 3dyuA1 LEU 460 HB2 0.09 0.05 0.15 -0.04 1.64 1.89 3dyuA1 LEU 460 HB3 0.10 -0.04 0.11 -0.04 1.64 1.77 3dyuA1 LEU 460 HG 0.25 0.05 0.07 -0.04 1.64 1.96 3dyuA1 LEU 460 HD13 0.11 0.02 0.02 -0.04 0.93 1.04 3dyuA1 LEU 460 HD23 0.24 -0.03 -0.25 -0.04 0.89 0.81 3dyuA1 ASN 461 H 0.08 0.10 -0.07 -0.55 8.53 8.10 3dyuA1 ASN 461 HA 0.11 0.00 0.37 -0.75 4.76 4.49 3dyuA1 ASN 461 HB2 0.05 0.12 -0.01 -0.04 2.88 3.01 3dyuA1 ASN 461 HB3 0.07 0.07 0.09 -0.04 2.79 2.98 3dyuA1 ASN 461 HD21 0.11 0.04 -0.12 -0.04 7.03 7.01 3dyuA1 ASN 461 HD22 0.07 0.08 -0.02 -0.04 7.74 7.83 3dyuA1 ASP 462 H -0.02 0.17 -0.70 -0.55 8.40 7.31 3dyuA1 ASP 462 HA -0.02 0.08 0.60 -0.75 4.63 4.53 3dyuA1 ASP 462 HB2 -0.05 0.16 0.13 -0.04 2.71 2.91 3dyuA1 ASP 462 HB3 -0.04 0.01 -0.00 -0.04 2.70 2.62 3dyuA1 ALA 463 H -0.15 0.32 0.08 -0.55 8.40 8.10 3dyuA1 ALA 463 HA -0.22 0.06 0.37 -0.75 4.34 3.80 3dyuA1 ALA 463 HB3 -0.85 0.06 0.05 -0.04 1.41 0.62 3dyuA1 ILE 464 H -0.04 0.54 -0.14 -0.55 8.25 8.05 3dyuA1 ILE 464 HA 0.10 0.04 0.38 -0.75 4.18 3.95 3dyuA1 ILE 464 HB 0.04 0.00 0.12 -0.04 1.89 2.01 3dyuA1 ILE 464 HG12 0.20 0.00 -0.01 -0.04 1.49 1.64 3dyuA1 ILE 464 HG13 0.16 0.09 -0.03 -0.04 1.21 1.39 3dyuA1 ILE 464 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.69 3dyuA1 ILE 464 HD13 0.28 -0.02 -0.08 -0.04 0.88 1.02 3dyuA1 THR 465 H 0.00 0.44 -0.06 -0.55 8.28 8.11 3dyuA1 THR 465 HA 0.00 -0.06 0.35 -0.75 4.39 3.93 3dyuA1 THR 465 HB -0.01 0.15 0.21 -0.04 4.32 4.63 3dyuA1 THR 465 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 3dyuA1 GLU 466 H -0.02 0.54 -0.43 -0.55 8.60 8.15 3dyuA1 GLU 466 HA 0.01 -0.01 0.55 -0.75 4.29 4.08 3dyuA1 GLU 466 HB2 -0.03 0.18 0.14 -0.04 2.09 2.33 3dyuA1 GLU 466 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 3dyuA1 GLU 466 HG2 -0.03 0.24 0.05 -0.04 2.34 2.55 3dyuA1 GLU 466 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 3dyuA1 ALA 467 H 0.04 0.60 0.02 -0.55 8.40 8.52 3dyuA1 ALA 467 HA 0.10 -0.01 0.47 -0.75 4.34 4.15 3dyuA1 ALA 467 HB3 0.17 0.03 0.16 -0.04 1.41 1.73 3dyuA1 GLY 468 H 0.08 0.46 -0.17 -0.55 8.43 8.25 3dyuA1 GLY 468 HA2 0.14 -0.09 0.55 -0.51 4.01 4.10 3dyuA1 GLY 468 HA3 0.06 0.20 0.45 -0.51 4.01 4.22 3dyuA1 LYS 469 H 0.05 0.49 -0.02 -0.55 8.42 8.38 3dyuA1 LYS 469 HA 0.04 -0.02 0.44 -0.75 4.32 4.03 3dyuA1 LYS 469 HB2 0.02 0.13 0.18 -0.04 1.87 2.15 3dyuA1 LYS 469 HB3 0.01 -0.06 0.07 -0.04 1.79 1.78 3dyuA1 LYS 469 HG2 0.02 -0.07 0.08 -0.04 1.46 1.45 3dyuA1 LYS 469 HG3 0.02 0.26 0.20 -0.04 1.46 1.90 3dyuA1 LYS 469 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 3dyuA1 LYS 469 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3dyuA1 LYS 469 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 3dyuA1 LYS 469 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 3dyuA1 THR 470 H 0.04 0.64 -0.26 -0.55 8.28 8.16 3dyuA1 THR 470 HA -0.03 -0.00 0.46 -0.75 4.39 4.06 3dyuA1 THR 470 HB -0.02 0.16 0.21 -0.04 4.32 4.64 3dyuA1 THR 470 HG23 -0.16 -0.02 -0.09 -0.04 1.22 0.91 3dyuA1 TYR 471 H 0.17 0.48 -0.17 -0.55 8.29 8.22 3dyuA1 TYR 471 HA -0.02 0.00 0.56 -0.75 4.56 4.35 3dyuA1 TYR 471 HB2 0.05 0.12 0.34 -0.04 3.06 3.52 3dyuA1 TYR 471 HB3 0.09 0.10 0.18 -0.04 2.98 3.30 3dyuA1 TYR 471 HD2 0.13 0.08 0.06 -0.04 7.15 7.38 3dyuA1 TYR 471 HE2 0.15 -0.01 0.00 -0.04 6.85 6.95 3dyuA1 GLU 472 H 0.12 0.53 -0.00 -0.55 8.60 8.70 3dyuA1 GLU 472 HA 0.10 0.03 0.38 -0.75 4.29 4.05 3dyuA1 GLU 472 HB2 0.05 0.13 0.21 -0.04 2.09 2.44 3dyuA1 GLU 472 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.94 3dyuA1 GLU 472 HG2 0.06 -0.04 0.07 -0.04 2.34 2.38 3dyuA1 GLU 472 HG3 0.08 0.02 0.03 -0.04 2.34 2.44 3dyuA1 GLU 473 H 0.01 0.48 -0.32 -0.55 8.60 8.23 3dyuA1 GLU 473 HA 0.00 0.01 0.52 -0.75 4.29 4.07 3dyuA1 GLU 473 HB2 -0.05 0.19 0.12 -0.04 2.09 2.32 3dyuA1 GLU 473 HB3 -0.02 -0.07 0.08 -0.04 1.99 1.93 3dyuA1 GLU 473 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.25 3dyuA1 GLU 473 HG3 -0.00 0.40 0.16 -0.04 2.34 2.86 3dyuA1 ILE 474 H -0.08 0.42 -0.25 -0.55 8.25 7.79 3dyuA1 ILE 474 HA -0.11 0.01 0.51 -0.75 4.18 3.84 3dyuA1 ILE 474 HB -0.30 0.15 0.18 -0.04 1.89 1.88 3dyuA1 ILE 474 HG12 -0.23 -0.07 0.06 -0.04 1.49 1.21 3dyuA1 ILE 474 HG13 -0.26 0.51 0.23 -0.04 1.21 1.65 3dyuA1 ILE 474 HG23 -0.45 -0.03 0.04 -0.04 0.93 0.45 3dyuA1 ILE 474 HD13 -0.60 -0.04 -0.00 -0.04 0.88 0.20 3dyuA1 ALA 475 H 0.02 0.38 -0.40 -0.55 8.40 7.86 3dyuA1 ALA 475 HA 0.14 -0.01 0.45 -0.75 4.34 4.16 3dyuA1 ALA 475 HB3 0.13 0.06 0.02 -0.04 1.41 1.59 3dyuA1 SER 476 H 0.03 0.35 -0.19 -0.55 8.46 8.11 3dyuA1 SER 476 HA 0.03 0.03 0.40 -0.75 4.49 4.20 3dyuA1 SER 476 HB2 0.01 0.11 0.20 -0.04 3.95 4.23 3dyuA1 SER 476 HB3 0.02 -0.03 -0.01 -0.04 3.93 3.86 3dyuA1 LEU 477 H 0.01 0.72 -0.00 -0.55 8.37 8.55 3dyuA1 LEU 477 HA 0.03 -0.00 0.29 -0.75 4.35 3.91 3dyuA1 LEU 477 HB2 0.01 0.16 0.17 -0.04 1.64 1.94 3dyuA1 LEU 477 HB3 0.10 0.03 0.05 -0.04 1.64 1.77 3dyuA1 LEU 477 HG 0.15 -0.02 0.02 -0.04 1.64 1.75 3dyuA1 LEU 477 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 3dyuA1 LEU 477 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 3dyuA1 VAL 478 H 0.06 0.56 -0.39 -0.55 8.24 7.92 3dyuA1 VAL 478 HA 0.12 -0.04 0.48 -0.75 4.13 3.93 3dyuA1 VAL 478 HB 0.12 0.12 0.23 -0.04 2.12 2.55 3dyuA1 VAL 478 HG13 0.17 0.01 -0.07 -0.04 0.97 1.03 3dyuA1 VAL 478 HG23 0.16 0.01 0.07 -0.04 0.95 1.15 3dyuA1 ALA 479 H 0.05 0.61 0.08 -0.55 8.40 8.59 3dyuA1 ALA 479 HA -0.00 0.26 0.50 -0.75 4.34 4.35 3dyuA1 ALA 479 HB3 0.04 -0.03 0.19 -0.04 1.41 1.58 3dyuA1 GLU 480 H -0.04 0.32 -0.92 -0.55 8.60 7.40 3dyuA1 GLU 480 HA -0.05 0.10 0.94 -0.75 4.29 4.53 3dyuA1 GLU 480 HB2 -0.01 -0.00 -0.08 -0.04 2.09 1.96 3dyuA1 GLU 480 HB3 -0.03 0.08 0.00 -0.04 1.99 2.00 3dyuA1 GLU 480 HG2 -0.04 -0.07 0.21 -0.04 2.34 2.40 3dyuA1 GLU 480 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 3dyuA1 GLN 481 H -0.22 0.59 0.02 -0.55 8.47 8.32 3dyuA1 GLN 481 HA -0.25 0.18 0.87 -0.75 4.36 4.41 3dyuA1 GLN 481 HB2 -0.56 0.28 0.30 -0.04 2.15 2.13 3dyuA1 GLN 481 HB3 -0.62 -0.15 0.02 -0.04 2.02 1.23 3dyuA1 GLN 481 HG2 -0.37 0.12 0.03 -0.04 2.40 2.14 3dyuA1 GLN 481 HG3 -1.95 -0.04 0.04 -0.04 2.39 0.40 3dyuA1 GLN 481 HE21 -0.12 0.00 -0.00 -0.04 6.97 6.81 3dyuA1 GLN 481 HE22 -0.09 0.04 0.02 -0.04 7.69 7.62 3dyuA1 PRO 482 HA -0.51 -0.15 0.50 -0.51 4.44 3.77 3dyuA1 PRO 482 HB2 -1.36 0.09 -0.01 -0.04 2.28 0.97 3dyuA1 PRO 482 HB3 -1.84 -0.03 0.10 -0.04 2.02 0.21 3dyuA1 PRO 482 HG2 -0.60 0.14 0.04 -0.04 2.03 1.57 3dyuA1 PRO 482 HG3 -0.50 0.01 0.11 -0.04 2.03 1.60 3dyuA1 PRO 482 HD2 -0.30 0.22 -0.06 -0.04 3.68 3.50 3dyuA1 PRO 482 HD3 -0.33 0.29 0.23 -0.04 3.65 3.79 3dyuA1 LYS 483 H -0.28 0.27 -0.60 -0.55 8.42 7.26 3dyuA1 LYS 483 HA -0.15 0.00 0.41 -0.75 4.32 3.83 3dyuA1 LYS 483 HB2 -0.10 0.19 -0.04 -0.04 1.87 1.89 3dyuA1 LYS 483 HB3 -0.10 -0.02 0.10 -0.04 1.79 1.73 3dyuA1 LYS 483 HG2 0.13 -0.05 -0.01 -0.04 1.46 1.49 3dyuA1 LYS 483 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.36 3dyuA1 LYS 483 HD2 -0.00 0.10 0.02 -0.04 1.69 1.76 3dyuA1 LYS 483 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3dyuA1 LYS 483 HE2 0.11 0.07 0.02 -0.04 2.99 3.15 3dyuA1 LYS 483 HE3 0.06 -0.00 0.02 -0.04 2.99 3.02 3dyuA1 LYS 484 H -0.19 0.68 -0.34 -0.55 8.42 8.01 3dyuA1 LYS 484 HA 0.03 0.22 1.04 -0.75 4.32 4.86 3dyuA1 LYS 484 HB2 -0.09 0.09 0.12 -0.04 1.87 1.95 3dyuA1 LYS 484 HB3 0.02 -0.04 0.13 -0.04 1.79 1.87 3dyuA1 LYS 484 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.32 3dyuA1 LYS 484 HG3 -0.08 -0.01 -0.14 -0.04 1.46 1.18 3dyuA1 LYS 484 HD2 -0.08 0.04 0.06 -0.04 1.69 1.67 3dyuA1 LYS 484 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 3dyuA1 LYS 484 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 3dyuA1 LYS 484 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 3dyuA1 ASP 485 H -0.09 0.08 -0.00 -0.55 8.40 7.84 3dyuA1 ASP 485 HA 0.40 0.18 0.70 -0.75 4.63 5.15 3dyuA1 ASP 485 HB2 0.29 -0.03 0.04 -0.04 2.71 2.97 3dyuA1 ASP 485 HB3 0.05 0.16 -0.03 -0.04 2.70 2.83 3dyuA1 LEU 486 H -0.02 0.17 0.21 -0.55 8.37 8.18 3dyuA1 LEU 486 HA -0.04 0.05 0.42 -0.75 4.35 4.02 3dyuA1 LEU 486 HB2 -0.15 0.02 0.21 -0.04 1.64 1.68 3dyuA1 LEU 486 HB3 -0.65 0.06 0.21 -0.04 1.64 1.22 3dyuA1 LEU 486 HG 0.12 -0.01 -0.07 -0.04 1.64 1.64 3dyuA1 LEU 486 HD13 0.01 -0.00 0.08 -0.04 0.93 0.97 3dyuA1 LEU 486 HD23 -0.19 0.04 0.04 -0.04 0.89 0.74 3dyuA1 HIS 487 H -0.19 0.58 -0.12 -0.55 8.41 8.13 3dyuA1 HIS 487 HA 0.32 0.00 0.33 -0.75 4.63 4.53 3dyuA1 HIS 487 HB2 -0.07 0.03 0.05 -0.04 3.26 3.24 3dyuA1 HIS 487 HB3 -0.48 0.03 -0.07 -0.04 3.20 2.63 3dyuA1 HIS 487 HD2 0.23 -0.01 -0.02 -0.04 6.97 7.13 3dyuA1 HIS 487 HE1 -0.06 0.01 -0.08 -0.04 7.75 7.58 3dyuA1 PHE 488 H -0.07 0.24 -0.25 -0.55 8.34 7.71 3dyuA1 PHE 488 HA 0.06 0.03 0.43 -0.75 4.62 4.39 3dyuA1 PHE 488 HB2 0.10 0.09 0.08 -0.04 3.15 3.38 3dyuA1 PHE 488 HB3 0.08 -0.02 0.02 -0.04 3.06 3.10 3dyuA1 PHE 488 HD2 0.13 0.00 -0.05 -0.04 7.28 7.33 3dyuA1 PHE 488 HE2 0.07 0.09 -0.04 -0.04 7.38 7.47 3dyuA1 PHE 488 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 3dyuA1 LEU 489 H 0.13 0.48 -0.12 -0.55 8.37 8.30 3dyuA1 LEU 489 HA 0.03 -0.01 0.38 -0.75 4.35 4.00 3dyuA1 LEU 489 HB2 -0.12 -0.01 0.07 -0.04 1.64 1.53 3dyuA1 LEU 489 HB3 -0.17 0.13 0.15 -0.04 1.64 1.70 3dyuA1 LEU 489 HG -0.12 0.01 -0.14 -0.04 1.64 1.35 3dyuA1 LEU 489 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 3dyuA1 LEU 489 HD23 -0.65 -0.01 -0.01 -0.04 0.89 0.18 3dyuA1 MET 490 H 0.01 0.59 -0.16 -0.55 8.47 8.36 3dyuA1 MET 490 HA -0.06 0.02 0.45 -0.75 4.52 4.18 3dyuA1 MET 490 HB2 0.09 0.12 0.17 -0.04 2.15 2.49 3dyuA1 MET 490 HB3 0.04 -0.05 -0.01 -0.04 2.03 1.97 3dyuA1 MET 490 HG2 0.15 0.14 0.01 -0.04 2.63 2.89 3dyuA1 MET 490 HG3 0.44 -0.04 -0.08 -0.04 2.56 2.83 3dyuA1 MET 490 HE3 -0.03 0.02 -0.06 -0.04 2.10 1.99 3dyuA1 GLU 491 H -0.10 0.66 0.03 -0.55 8.60 8.64 3dyuA1 GLU 491 HA 0.10 -0.03 0.42 -0.75 4.29 4.02 3dyuA1 GLU 491 HB2 -0.02 0.11 0.20 -0.04 2.09 2.34 3dyuA1 GLU 491 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 3dyuA1 GLU 491 HG2 -0.64 0.17 0.10 -0.04 2.34 1.93 3dyuA1 GLU 491 HG3 -0.19 -0.02 -0.00 -0.04 2.34 2.08 3dyuA1 CYS 492 H 0.04 0.62 -0.17 -0.55 8.50 8.44 3dyuA1 CYS 492 HA 0.06 0.02 0.40 -0.75 4.58 4.30 3dyuA1 CYS 492 HB2 -0.01 0.00 0.10 -0.04 2.97 3.03 3dyuA1 CYS 492 HB3 -0.03 0.13 0.13 -0.04 2.97 3.16 3dyuA1 ASN 493 H 0.01 0.41 -0.28 -0.55 8.53 8.13 3dyuA1 ASN 493 HA 0.18 0.00 0.45 -0.75 4.76 4.64 3dyuA1 ASN 493 HB2 -0.09 0.15 0.18 -0.04 2.88 3.08 3dyuA1 ASN 493 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 3dyuA1 ASN 493 HD21 0.04 -0.10 -0.03 -0.04 7.03 6.90 3dyuA1 ASN 493 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 3dyuA1 HIS 494 H 0.00 0.57 -0.06 -0.55 8.41 8.38 3dyuA1 HIS 494 HA 0.01 0.01 0.47 -0.75 4.63 4.36 3dyuA1 HIS 494 HB2 -0.03 0.12 0.21 -0.04 3.26 3.52 3dyuA1 HIS 494 HB3 -0.03 -0.03 -0.02 -0.04 3.20 3.07 3dyuA1 HIS 494 HD2 -0.06 -0.04 -0.19 -0.04 6.97 6.63 3dyuA1 HIS 494 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 3dyuA1 GLU 495 H 0.06 0.65 -0.02 -0.55 8.60 8.74 3dyuA1 GLU 495 HA -0.19 -0.01 0.32 -0.75 4.29 3.66 3dyuA1 GLU 495 HB2 -0.06 0.01 0.12 -0.04 2.09 2.13 3dyuA1 GLU 495 HB3 -0.10 0.16 0.15 -0.04 1.99 2.16 3dyuA1 GLU 495 HG2 -0.84 -0.01 -0.13 -0.04 2.34 1.32 3dyuA1 GLU 495 HG3 -0.35 -0.04 0.04 -0.04 2.34 1.95 3dyuA1 TYR 496 H 0.14 0.41 -0.39 -0.55 8.29 7.91 3dyuA1 TYR 496 HA -0.19 0.00 0.51 -0.75 4.56 4.13 3dyuA1 TYR 496 HB2 0.14 0.11 0.15 -0.04 3.06 3.41 3dyuA1 TYR 496 HB3 0.27 -0.05 0.00 -0.04 2.98 3.15 3dyuA1 TYR 496 HD2 0.23 0.19 0.05 -0.04 7.15 7.57 3dyuA1 TYR 496 HE2 -0.26 -0.01 -0.02 -0.04 6.85 6.52 3dyuA1 LYS 497 H 0.11 0.65 -0.01 -0.55 8.42 8.61 3dyuA1 LYS 497 HA 0.14 -0.02 0.44 -0.75 4.32 4.12 3dyuA1 LYS 497 HB2 0.08 0.09 0.15 -0.04 1.87 2.15 3dyuA1 LYS 497 HB3 0.10 0.05 0.10 -0.04 1.79 2.00 3dyuA1 LYS 497 HG2 0.08 -0.05 0.10 -0.04 1.46 1.56 3dyuA1 LYS 497 HG3 0.06 -0.02 0.00 -0.04 1.46 1.46 3dyuA1 LYS 497 HD2 0.07 0.01 -0.14 -0.04 1.69 1.59 3dyuA1 LYS 497 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 3dyuA1 LYS 497 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.00 3dyuA1 LYS 497 HE3 0.18 0.04 -0.01 -0.04 2.99 3.17 3dyuA1 GLY 498 H -0.04 0.54 -0.42 -0.55 8.43 7.96 3dyuA1 GLY 498 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 3dyuA1 GLY 498 HA3 -0.05 0.06 0.27 -0.51 4.01 3.78 3dyuA1 PHE 499 H -0.22 0.39 0.03 -0.55 8.34 7.99 3dyuA1 PHE 499 HA 0.05 0.03 0.29 -0.75 4.62 4.23 3dyuA1 PHE 499 HB2 0.35 0.04 0.11 -0.04 3.15 3.61 3dyuA1 PHE 499 HB3 0.27 -0.01 -0.04 -0.04 3.06 3.24 3dyuA1 PHE 499 HD2 -0.06 -0.04 -0.10 -0.04 7.28 7.03 3dyuA1 PHE 499 HE2 -0.38 -0.04 -0.06 -0.04 7.38 6.85 3dyuA1 PHE 499 HZ -0.16 -0.00 -0.04 -0.04 7.32 7.07 3dyuA1 LEU 500 H 0.34 0.58 -0.23 -0.55 8.37 8.51 3dyuA1 LEU 500 HA 0.63 0.00 0.40 -0.75 4.35 4.62 3dyuA1 LEU 500 HB2 0.21 0.12 0.15 -0.04 1.64 2.07 3dyuA1 LEU 500 HB3 0.19 -0.05 0.04 -0.04 1.64 1.78 3dyuA1 LEU 500 HG 0.44 0.20 0.07 -0.04 1.64 2.32 3dyuA1 LEU 500 HD13 0.20 -0.04 -0.16 -0.04 0.93 0.89 3dyuA1 LEU 500 HD23 0.19 -0.01 -0.00 -0.04 0.89 1.03 3dyuA1 GLY 501 H 0.15 0.58 -0.14 -0.55 8.43 8.48 3dyuA1 GLY 501 HA2 0.09 -0.06 0.36 -0.51 4.01 3.89 3dyuA1 GLY 501 HA3 0.07 0.03 0.33 -0.51 4.01 3.94 3dyuA1 CYS 502 H -0.00 0.37 -0.78 -0.55 8.50 7.54 3dyuA1 CYS 502 HA -0.10 0.00 0.55 -0.75 4.58 4.28 3dyuA1 CYS 502 HB2 -0.52 0.10 -0.02 -0.04 2.97 2.49 3dyuA1 CYS 502 HB3 -0.20 -0.08 0.07 -0.04 2.97 2.72 3dyuA1 PHE 503 H 0.07 0.82 -0.16 -0.55 8.34 8.52 3dyuA1 PHE 503 HA 0.01 -0.01 0.16 -0.75 4.62 4.03 3dyuA1 PHE 503 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.22 3dyuA1 PHE 503 HB3 -0.01 -0.10 0.12 -0.04 3.06 3.03 3dyuA1 PHE 503 HD2 -0.03 0.04 0.11 -0.04 7.28 7.36 3dyuA1 PHE 503 HE2 -0.13 -0.03 -0.21 -0.04 7.38 6.97 3dyuA1 PHE 503 HZ -0.28 -0.01 -0.09 -0.04 7.32 6.90 3dyuA1 PRO 504 HA 0.08 0.09 -0.31 -0.51 4.44 3.79 3dyuA1 PRO 504 HB2 0.03 -0.05 -0.01 -0.04 2.28 2.21 3dyuA1 PRO 504 HB3 0.05 0.06 0.00 -0.04 2.02 2.10 3dyuA1 PRO 504 HG2 0.01 -0.10 0.16 -0.04 2.03 2.06 3dyuA1 PRO 504 HG3 0.02 0.15 0.08 -0.04 2.03 2.24 3dyuA1 PRO 504 HD2 -0.06 0.22 -0.32 -0.04 3.68 3.48 3dyuA1 PRO 504 HD3 0.02 0.27 -0.48 -0.04 3.65 3.42 3dyuA1 ASP 505 H 0.02 0.16 0.07 -0.55 8.40 8.10 3dyuA1 ASP 505 HA 0.02 0.02 0.44 -0.75 4.63 4.36 3dyuA1 ASP 505 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 3dyuA1 ASP 505 HB3 -0.02 0.16 -0.08 -0.04 2.70 2.72 3dyuA1 ILE 506 H -0.04 0.35 -0.21 -0.55 8.25 7.81 3dyuA1 ILE 506 HA 0.01 0.05 0.05 -0.75 4.18 3.54 3dyuA1 ILE 506 HB -0.24 0.49 -0.09 -0.04 1.89 2.02 3dyuA1 ILE 506 HG12 -0.06 -0.01 -0.20 -0.04 1.49 1.18 3dyuA1 ILE 506 HG13 -0.11 -0.09 -0.10 -0.04 1.21 0.87 3dyuA1 ILE 506 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.63 3dyuA1 ILE 506 HD13 -0.30 0.01 -0.24 -0.04 0.88 0.31 3dyuA1 ILE 507 H 0.05 0.38 -0.12 -0.55 8.25 8.01 3dyuA1 ILE 507 HA -0.03 0.07 0.95 -0.75 4.18 4.42 3dyuA1 ILE 507 HB 0.08 0.00 0.08 -0.04 1.89 2.01 3dyuA1 ILE 507 HG12 0.07 -0.07 -0.03 -0.04 1.49 1.42 3dyuA1 ILE 507 HG13 0.12 0.03 -0.58 -0.04 1.21 0.74 3dyuA1 ILE 507 HG23 0.03 -0.03 0.15 -0.04 0.93 1.04 3dyuA1 ILE 507 HD13 0.42 0.03 -0.02 -0.04 0.88 1.27 3dyuA1 GLY 508 H 0.06 0.40 -0.07 -0.55 8.43 8.28 3dyuA1 GLY 508 HA2 0.06 -0.05 0.46 -0.51 4.01 3.96 3dyuA1 GLY 508 HA3 0.05 0.10 0.43 -0.51 4.01 4.07 3dyuA1 THR 509 H 0.11 0.40 0.19 -0.55 8.28 8.43 3dyuA1 THR 509 HA 0.07 0.15 0.65 -0.75 4.39 4.50 3dyuA1 THR 509 HB 0.24 0.13 0.12 -0.04 4.32 4.78 3dyuA1 THR 509 HG23 0.10 -0.01 0.00 -0.04 1.22 1.27 3dyuA1 HIS 510 H 0.28 0.23 0.01 -0.55 8.41 8.39 3dyuA1 HIS 510 HA -0.03 0.14 0.51 -0.75 4.63 4.50 3dyuA1 HIS 510 HB2 0.04 0.00 0.13 -0.04 3.26 3.39 3dyuA1 HIS 510 HB3 -0.00 -0.02 0.00 -0.04 3.20 3.14 3dyuA1 HIS 510 HD2 0.01 -0.08 -0.02 -0.04 6.97 6.83 3dyuA1 HIS 510 HE1 0.41 0.19 0.14 -0.04 7.75 8.45 3dyuA1 LYS 511 H 0.11 0.13 -0.43 -0.55 8.42 7.67 3dyuA1 LYS 511 HA 0.05 0.06 0.35 -0.75 4.32 4.02 3dyuA1 LYS 511 HB2 0.05 -0.08 0.10 -0.04 1.87 1.90 3dyuA1 LYS 511 HB3 0.03 -0.00 -0.05 -0.04 1.79 1.73 3dyuA1 LYS 511 HG2 0.05 -0.08 0.07 -0.04 1.46 1.46 3dyuA1 LYS 511 HG3 0.04 0.34 0.27 -0.04 1.46 2.07 3dyuA1 LYS 511 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 3dyuA1 LYS 511 HD3 0.03 -0.09 0.04 -0.04 1.68 1.62 3dyuA1 LYS 511 HE2 0.02 -0.05 0.00 -0.04 2.99 2.93 3dyuA1 LYS 511 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 3dyuA1 GLY 512 H 0.04 0.14 -0.59 -0.55 8.43 7.48 3dyuA1 GLY 512 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 3dyuA1 GLY 512 HA3 0.02 0.14 0.21 -0.51 4.01 3.87 3dyuA1 ALA 513 H -0.00 0.41 -0.39 -0.55 8.40 7.88 3dyuA1 ALA 513 HA -0.04 0.03 0.41 -0.75 4.34 3.98 3dyuA1 ALA 513 HB3 -0.11 0.05 0.14 -0.04 1.41 1.45 3dyuA1 ILE 514 H -0.01 0.65 -0.08 -0.55 8.25 8.26 3dyuA1 ILE 514 HA -0.03 0.02 0.45 -0.75 4.18 3.87 3dyuA1 ILE 514 HB 0.01 0.10 0.12 -0.04 1.89 2.08 3dyuA1 ILE 514 HG12 -0.02 -0.05 0.00 -0.04 1.49 1.38 3dyuA1 ILE 514 HG13 -0.01 0.27 0.07 -0.04 1.21 1.50 3dyuA1 ILE 514 HG23 -0.00 -0.03 -0.04 -0.04 0.93 0.81 3dyuA1 ILE 514 HD13 0.02 -0.03 -0.22 -0.04 0.88 0.61 3dyuA1 GLU 515 H -0.00 0.51 -0.27 -0.55 8.60 8.29 3dyuA1 GLU 515 HA -0.00 0.01 0.52 -0.75 4.29 4.06 3dyuA1 GLU 515 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 3dyuA1 GLU 515 HB3 0.00 0.13 0.17 -0.04 1.99 2.25 3dyuA1 GLU 515 HG2 0.00 -0.02 -0.12 -0.04 2.34 2.16 3dyuA1 GLU 515 HG3 0.00 -0.06 0.06 -0.04 2.34 2.31 3dyuA1 LYS 516 H -0.01 0.57 -0.17 -0.55 8.42 8.26 3dyuA1 LYS 516 HA -0.01 0.01 0.46 -0.75 4.32 4.04 3dyuA1 LYS 516 HB2 -0.01 0.14 0.14 -0.04 1.87 2.10 3dyuA1 LYS 516 HB3 -0.02 0.13 0.09 -0.04 1.79 1.95 3dyuA1 LYS 516 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 3dyuA1 LYS 516 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.39 3dyuA1 LYS 516 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 3dyuA1 LYS 516 HD3 -0.00 -0.03 0.07 -0.04 1.68 1.67 3dyuA1 LYS 516 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3dyuA1 LYS 516 HE3 -0.00 0.06 0.00 -0.04 2.99 3.01 3dyuA1 VAL 517 H -0.02 0.29 -0.54 -0.55 8.24 7.42 3dyuA1 VAL 517 HA -0.01 0.11 0.66 -0.75 4.13 4.13 3dyuA1 VAL 517 HB -0.02 0.12 0.14 -0.04 2.12 2.31 3dyuA1 VAL 517 HG13 -0.02 -0.04 0.00 -0.04 0.97 0.87 3dyuA1 VAL 517 HG23 -0.03 0.08 0.01 -0.04 0.95 0.96 3dyuA1 LYS 518 H -0.01 0.40 -0.32 -0.55 8.42 7.94 3dyuA1 LYS 518 HA -0.01 0.02 0.57 -0.75 4.32 4.15 3dyuA1 LYS 518 HB2 -0.00 0.23 0.16 -0.04 1.87 2.22 3dyuA1 LYS 518 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 3dyuA1 LYS 518 HG2 -0.00 -0.11 0.05 -0.04 1.46 1.36 3dyuA1 LYS 518 HG3 -0.00 0.26 0.14 -0.04 1.46 1.81 3dyuA1 LYS 518 HD2 -0.00 0.04 0.05 -0.04 1.69 1.74 3dyuA1 LYS 518 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.61 3dyuA1 LYS 518 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 3dyuA1 LYS 518 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 3dyuA1 GLU 519 H -0.01 0.32 -0.30 -0.55 8.60 8.07 3dyuA1 GLU 519 HA -0.00 0.03 0.43 -0.75 4.29 4.00 3dyuA1 GLU 519 HB2 -0.00 0.17 0.00 -0.04 2.09 2.22 3dyuA1 GLU 519 HB3 -0.00 -0.04 0.09 -0.04 1.99 1.99 3dyuA1 GLU 519 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.26 3dyuA1 GLU 519 HG3 -0.00 0.14 0.08 -0.04 2.34 2.52 3dyuA1 SER 520 H -0.01 0.27 -0.91 -0.55 8.46 7.27 3dyuA1 SER 520 HA -0.01 0.05 0.33 -0.75 4.49 4.11 3dyuA1 SER 520 HB2 -0.01 -0.09 0.06 -0.04 3.95 3.87 3dyuA1 SER 520 HB3 -0.01 0.12 0.16 -0.04 3.93 4.16 3dyuA1 ASP 521 H -0.00 0.23 -0.08 -0.55 8.40 8.00 3dyuA1 ASP 521 HA -0.00 -0.01 0.30 -0.75 4.63 4.16 3dyuA1 ASP 521 HB2 -0.00 0.07 0.11 -0.04 2.71 2.84 3dyuA1 ASP 521 HB3 -0.00 0.03 -0.01 -0.04 2.70 2.67 3dyuA1 LYS 522 H -0.00 0.16 -0.27 -0.55 8.42 7.75 3dyuA1 LYS 522 HA -0.00 0.01 0.33 -0.75 4.32 3.90 3dyuA1 LYS 522 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.91 3dyuA1 LYS 522 HB3 -0.00 0.11 0.06 -0.04 1.79 1.92 3dyuA1 LYS 522 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 3dyuA1 LYS 522 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.43 3dyuA1 LYS 522 HD2 -0.00 0.03 -0.17 -0.04 1.69 1.51 3dyuA1 LYS 522 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 3dyuA1 LYS 522 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3dyuA1 LYS 522 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 3dyuA1 LEU 523 H -0.00 0.74 -0.27 -0.55 8.37 8.29 3dyuA1 LEU 523 HA -0.00 0.03 0.51 -0.75 4.35 4.14 3dyuA1 LEU 523 HB2 -0.00 0.12 0.11 -0.04 1.64 1.82 3dyuA1 LEU 523 HB3 -0.00 0.02 0.20 -0.04 1.64 1.82 3dyuA1 LEU 523 HG -0.00 0.02 -0.02 -0.04 1.64 1.60 3dyuA1 LEU 523 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 3dyuA1 LEU 523 HD23 -0.00 -0.03 -0.33 -0.04 0.89 0.48 3dyuA1 VAL 524 H -0.00 0.60 0.10 -0.55 8.24 8.38 3dyuA1 VAL 524 HA -0.00 0.06 0.29 -0.75 4.13 3.72 3dyuA1 VAL 524 HB -0.00 0.08 0.03 -0.04 2.12 2.19 3dyuA1 VAL 524 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 3dyuA1 VAL 524 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 3dyuA1 ALA 525 H -0.00 0.49 -0.45 -0.55 8.40 7.88 3dyuA1 ALA 525 HA -0.00 0.04 0.58 -0.75 4.34 4.20 3dyuA1 ALA 525 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 3dyuA1 THR 526 H -0.00 0.42 -0.00 -0.55 8.28 8.15 3dyuA1 THR 526 HA -0.00 0.06 0.57 -0.75 4.39 4.27 3dyuA1 THR 526 HB -0.00 -0.06 0.22 -0.04 4.32 4.44 3dyuA1 THR 526 HG23 -0.00 0.08 0.13 -0.04 1.22 1.38 3dyuA1 SER 527 H -0.00 0.14 -1.13 -0.55 8.46 6.93 3dyuA1 SER 527 HA -0.00 0.12 0.25 -0.75 4.49 4.10 3dyuA1 SER 527 HB2 -0.00 0.11 -0.17 -0.04 3.95 3.85 3dyuA1 SER 527 HB3 -0.00 -0.07 0.20 -0.04 3.93 4.02 3dyuA1 LYS 528 H -0.00 0.30 -0.35 -0.55 8.42 7.81 3dyuA1 LYS 528 HA -0.00 0.14 0.58 -0.75 4.32 4.29 3dyuA1 LYS 528 HB2 -0.00 0.01 0.03 -0.04 1.87 1.86 3dyuA1 LYS 528 HB3 -0.00 -0.06 -0.12 -0.04 1.79 1.57 3dyuA1 LYS 528 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 3dyuA1 LYS 528 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.45 3dyuA1 LYS 528 HD2 -0.00 0.21 -0.13 -0.04 1.69 1.73 3dyuA1 LYS 528 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 3dyuA1 LYS 528 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 3dyuA1 LYS 528 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 3dyuA1 ILE 529 H -0.00 0.10 -0.17 -0.55 8.25 7.63 3dyuA1 ILE 529 HA -0.00 0.25 0.79 -0.75 4.18 4.46 3dyuA1 ILE 529 HB -0.00 -0.15 0.12 -0.04 1.89 1.82 3dyuA1 ILE 529 HG12 -0.00 -0.05 -0.18 -0.04 1.49 1.22 3dyuA1 ILE 529 HG13 -0.00 -0.03 -0.32 -0.04 1.21 0.82 3dyuA1 ILE 529 HG23 -0.00 0.02 -0.21 -0.04 0.93 0.69 3dyuA1 ILE 529 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.74 3dyuA1 THR 530 H -0.00 0.10 0.17 -0.55 8.28 8.00 3dyuA1 THR 530 HA -0.00 0.38 1.01 -0.75 4.39 5.03 3dyuA1 THR 530 HB -0.00 0.06 0.16 -0.04 4.32 4.50 3dyuA1 THR 530 HG23 -0.00 0.07 -0.04 -0.04 1.22 1.21 3dyuA1 LEU 531 H -0.00 0.29 0.19 -0.55 8.37 8.30 3dyuA1 LEU 531 HA -0.00 0.08 0.39 -0.75 4.35 4.07 3dyuA1 LEU 531 HB2 -0.00 0.08 0.17 -0.04 1.64 1.86 3dyuA1 LEU 531 HB3 -0.00 0.02 0.09 -0.04 1.64 1.70 3dyuA1 LEU 531 HG -0.00 -0.04 0.01 -0.04 1.64 1.58 3dyuA1 LEU 531 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 3dyuA1 LEU 531 HD23 0.00 0.02 0.00 -0.04 0.89 0.88 3dyuA1 GLN 532 H -0.00 0.09 -0.21 -0.55 8.47 7.80 3dyuA1 GLN 532 HA 0.00 0.12 0.44 -0.75 4.36 4.17 3dyuA1 GLN 532 HB2 0.00 -0.05 0.09 -0.04 2.15 2.16 3dyuA1 GLN 532 HB3 0.00 0.08 -0.07 -0.04 2.02 1.98 3dyuA1 GLN 532 HG2 0.00 -0.00 0.03 -0.04 2.40 2.38 3dyuA1 GLN 532 HG3 0.00 0.04 0.01 -0.04 2.39 2.41 3dyuA1 GLN 532 HE21 0.00 0.05 -0.01 -0.04 6.97 6.98 3dyuA1 GLN 532 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3dyuA1 ASP 533 H -0.00 0.01 -0.21 -0.55 8.40 7.65 3dyuA1 ASP 533 HA -0.00 0.10 0.43 -0.75 4.63 4.40 3dyuA1 ASP 533 HB2 -0.00 0.06 0.25 -0.04 2.71 2.98 3dyuA1 ASP 533 HB3 -0.00 0.07 0.03 -0.04 2.70 2.75 3dyuA1 LYS 534 H -0.00 0.56 -0.13 -0.55 8.42 8.30 3dyuA1 LYS 534 HA -0.00 0.04 0.42 -0.75 4.32 4.02 3dyuA1 LYS 534 HB2 -0.00 0.01 -0.00 -0.04 1.87 1.83 3dyuA1 LYS 534 HB3 -0.00 0.13 0.18 -0.04 1.79 2.06 3dyuA1 LYS 534 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.35 3dyuA1 LYS 534 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.31 3dyuA1 LYS 534 HD2 -0.00 0.04 -0.13 -0.04 1.69 1.56 3dyuA1 LYS 534 HD3 -0.00 -0.02 -0.57 -0.04 1.68 1.04 3dyuA1 LYS 534 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 3dyuA1 LYS 534 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3dyuA1 GLN 535 H -0.00 0.74 0.02 -0.55 8.47 8.68 3dyuA1 GLN 535 HA -0.00 -0.03 0.40 -0.75 4.36 3.98 3dyuA1 GLN 535 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 3dyuA1 GLN 535 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 3dyuA1 GLN 535 HG2 0.00 -0.06 0.07 -0.04 2.40 2.36 3dyuA1 GLN 535 HG3 0.00 0.21 0.16 -0.04 2.39 2.72 3dyuA1 GLN 535 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 3dyuA1 GLN 535 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 3dyuA1 ASN 536 H -0.00 0.34 -0.60 -0.55 8.53 7.72 3dyuA1 ASN 536 HA 0.00 0.05 0.57 -0.75 4.76 4.63 3dyuA1 ASN 536 HB2 -0.00 0.17 0.22 -0.04 2.88 3.23 3dyuA1 ASN 536 HB3 -0.00 -0.01 -0.01 -0.04 2.79 2.72 3dyuA1 ASN 536 HD21 0.00 -0.07 -0.07 -0.04 7.03 6.85 3dyuA1 ASN 536 HD22 -0.00 -0.07 -0.06 -0.04 7.74 7.57 3dyuA1 MET 537 H -0.01 0.48 0.06 -0.55 8.47 8.46 3dyuA1 MET 537 HA -0.02 0.03 0.37 -0.75 4.52 4.14 3dyuA1 MET 537 HB2 -0.01 0.18 0.23 -0.04 2.15 2.51 3dyuA1 MET 537 HB3 -0.02 -0.04 0.07 -0.04 2.03 1.99 3dyuA1 MET 537 HG2 -0.01 -0.02 0.07 -0.04 2.63 2.62 3dyuA1 MET 537 HG3 -0.01 0.20 0.16 -0.04 2.56 2.87 3dyuA1 MET 537 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 3dyuA1 VAL 538 H -0.01 0.27 -0.56 -0.55 8.24 7.40 3dyuA1 VAL 538 HA -0.01 0.04 0.54 -0.75 4.13 3.94 3dyuA1 VAL 538 HB 0.00 0.14 0.15 -0.04 2.12 2.37 3dyuA1 VAL 538 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.73 3dyuA1 VAL 538 HG23 -0.01 0.02 0.03 -0.04 0.95 0.96 3dyuA1 LYS 539 H 0.00 0.49 0.13 -0.55 8.42 8.48 3dyuA1 LYS 539 HA 0.03 -0.06 0.46 -0.75 4.32 3.99 3dyuA1 LYS 539 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 3dyuA1 LYS 539 HB3 0.01 -0.07 0.19 -0.04 1.79 1.89 3dyuA1 LYS 539 HG2 0.00 0.33 0.50 -0.04 1.46 2.26 3dyuA1 LYS 539 HG3 0.00 0.07 0.14 -0.04 1.46 1.63 3dyuA1 LYS 539 HD2 0.01 -0.05 0.04 -0.04 1.69 1.64 3dyuA1 LYS 539 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 3dyuA1 LYS 539 HE2 0.01 0.04 0.00 -0.04 2.99 2.99 3dyuA1 LYS 539 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 3dyuA1 ARG 540 H -0.01 0.56 -0.50 -0.55 8.46 7.96 3dyuA1 ARG 540 HA -0.00 0.12 0.58 -0.75 4.34 4.28 3dyuA1 ARG 540 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.83 3dyuA1 ARG 540 HB3 -0.03 0.04 0.03 -0.04 1.80 1.80 3dyuA1 ARG 540 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.49 3dyuA1 ARG 540 HG3 -0.07 -0.02 -0.29 -0.04 1.67 1.25 3dyuA1 ARG 540 HD2 -0.01 -0.00 0.10 -0.04 3.22 3.27 3dyuA1 ARG 540 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3dyuA1 VAL 541 H -0.04 0.53 0.05 -0.55 8.24 8.24 3dyuA1 VAL 541 HA -0.16 0.06 0.54 -0.75 4.13 3.82 3dyuA1 VAL 541 HB -0.07 0.10 0.15 -0.04 2.12 2.26 3dyuA1 VAL 541 HG13 -0.04 0.01 0.02 -0.04 0.97 0.92 3dyuA1 VAL 541 HG23 -0.11 -0.04 -0.01 -0.04 0.95 0.75 3dyuA1 SER 542 H -0.00 0.40 -0.39 -0.55 8.46 7.92 3dyuA1 SER 542 HA -0.02 -0.00 0.53 -0.75 4.49 4.24 3dyuA1 SER 542 HB2 0.05 0.07 0.21 -0.04 3.95 4.23 3dyuA1 SER 542 HB3 0.10 0.27 0.20 -0.04 3.93 4.45 3dyuA1 ILE 543 H 0.06 0.37 -0.10 -0.55 8.25 8.04 3dyuA1 ILE 543 HA 0.22 0.01 0.33 -0.75 4.18 3.99 3dyuA1 ILE 543 HB 0.01 0.16 0.14 -0.04 1.89 2.17 3dyuA1 ILE 543 HG12 0.04 -0.02 0.13 -0.04 1.49 1.59 3dyuA1 ILE 543 HG13 0.05 0.21 0.29 -0.04 1.21 1.72 3dyuA1 ILE 543 HG23 0.15 0.01 -0.04 -0.04 0.93 1.01 3dyuA1 ILE 543 HD13 0.04 0.00 0.08 -0.04 0.88 0.96 3dyuA1 MET 544 H -0.14 0.19 -0.59 -0.55 8.47 7.39 3dyuA1 MET 544 HA -0.45 0.07 0.38 -0.75 4.52 3.77 3dyuA1 MET 544 HB2 -0.34 0.25 0.17 -0.04 2.15 2.19 3dyuA1 MET 544 HB3 -0.83 -0.06 0.03 -0.04 2.03 1.13 3dyuA1 MET 544 HG2 -1.43 0.02 0.04 -0.04 2.63 1.22 3dyuA1 MET 544 HG3 -0.47 0.14 0.09 -0.04 2.56 2.28 3dyuA1 MET 544 HE3 -0.74 0.01 -0.03 -0.04 2.10 1.30 3dyuA1 SER 545 H -0.07 0.38 -0.08 -0.55 8.46 8.15 3dyuA1 SER 545 HA 0.07 -0.05 0.45 -0.75 4.49 4.21 3dyuA1 SER 545 HB2 -0.18 0.14 0.22 -0.04 3.95 4.08 3dyuA1 SER 545 HB3 -0.15 -0.07 0.06 -0.04 3.93 3.73 3dyuA1 TYR 546 H 0.06 0.57 -0.11 -0.55 8.29 8.26 3dyuA1 TYR 546 HA -0.06 -0.04 0.27 -0.75 4.56 3.97 3dyuA1 TYR 546 HB2 0.02 0.16 0.04 -0.04 3.06 3.24 3dyuA1 TYR 546 HB3 -0.04 -0.02 -0.12 -0.04 2.98 2.76 3dyuA1 TYR 546 HD2 -0.03 0.03 -0.24 -0.04 7.15 6.88 3dyuA1 TYR 546 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.65 3dyuA1 ALA 547 H 0.23 0.51 -0.37 -0.55 8.40 8.22 3dyuA1 ALA 547 HA 0.13 0.03 0.43 -0.75 4.34 4.17 3dyuA1 ALA 547 HB3 0.60 0.03 0.08 -0.04 1.41 2.08 3dyuA1 LEU 548 H 0.26 0.59 0.02 -0.55 8.37 8.70 3dyuA1 LEU 548 HA 0.21 0.17 0.65 -0.75 4.35 4.64 3dyuA1 LEU 548 HB2 0.45 0.07 0.18 -0.04 1.64 2.29 3dyuA1 LEU 548 HB3 0.19 -0.05 0.31 -0.04 1.64 2.05 3dyuA1 LEU 548 HG 0.02 -0.07 -0.17 -0.04 1.64 1.37 3dyuA1 LEU 548 HD13 -0.07 0.03 0.05 -0.04 0.93 0.90 3dyuA1 LEU 548 HD23 -0.11 -0.03 0.04 -0.04 0.89 0.75 3dyuA1 GLN 549 H 0.02 0.23 0.19 -0.55 8.47 8.36 3dyuA1 GLN 549 HA -0.04 -0.09 0.50 -0.75 4.36 3.98 3dyuA1 GLN 549 HB2 -0.11 0.11 -0.01 -0.04 2.15 2.10 3dyuA1 GLN 549 HB3 -0.09 0.00 -0.05 -0.04 2.02 1.84 3dyuA1 GLN 549 HG2 -0.06 -0.06 0.08 -0.04 2.40 2.32 3dyuA1 GLN 549 HG3 -0.06 0.02 0.10 -0.04 2.39 2.41 3dyuA1 GLN 549 HE21 -0.19 -0.04 -0.03 -0.04 6.97 6.67 3dyuA1 GLN 549 HE22 -0.10 0.04 0.01 -0.04 7.69 7.59 3dyuA1 ALA 550 H -0.22 0.36 -0.90 -0.55 8.40 7.10 3dyuA1 ALA 550 HA -0.59 -0.06 0.19 -0.75 4.34 3.12 3dyuA1 ALA 550 HB3 -1.88 0.13 0.06 -0.04 1.41 -0.32 3dyuA1 GLU 551 H 0.01 0.55 -0.02 -0.55 8.60 8.59 3dyuA1 GLU 551 HA 0.55 -0.05 0.49 -0.75 4.29 4.54 3dyuA1 GLU 551 HB2 0.31 0.22 0.39 -0.04 2.09 2.98 3dyuA1 GLU 551 HB3 0.18 -0.13 0.17 -0.04 1.99 2.17 3dyuA1 GLU 551 HG2 0.23 0.35 0.33 -0.04 2.34 3.21 3dyuA1 GLU 551 HG3 0.18 -0.10 0.10 -0.04 2.34 2.48 3dyuA1 MET 552 H 0.04 0.48 -0.02 -0.55 8.47 8.42 3dyuA1 MET 552 HA -0.03 -0.01 0.49 -0.75 4.52 4.22 3dyuA1 MET 552 HB2 -0.01 0.14 0.19 -0.04 2.15 2.43 3dyuA1 MET 552 HB3 -0.12 -0.08 0.04 -0.04 2.03 1.84 3dyuA1 MET 552 HG2 -0.03 0.07 -0.03 -0.04 2.63 2.59 3dyuA1 MET 552 HG3 -0.08 -0.04 0.05 -0.04 2.56 2.45 3dyuA1 MET 552 HE3 -0.48 -0.04 0.06 -0.04 2.10 1.61 3dyuA1 ASN 553 H 0.02 0.74 -0.07 -0.55 8.53 8.67 3dyuA1 ASN 553 HA 0.16 -0.09 0.36 -0.75 4.76 4.44 3dyuA1 ASN 553 HB2 -0.01 0.29 0.17 -0.04 2.88 3.29 3dyuA1 ASN 553 HB3 0.03 -0.01 0.04 -0.04 2.79 2.81 3dyuA1 ASN 553 HD21 0.10 -0.12 -0.03 -0.04 7.03 6.94 3dyuA1 ASN 553 HD22 0.09 -0.03 -0.02 -0.04 7.74 7.74 3dyuA1 HIS 554 H 0.24 0.38 -0.60 -0.55 8.41 7.90 3dyuA1 HIS 554 HA 0.25 0.02 0.65 -0.75 4.63 4.79 3dyuA1 HIS 554 HB2 0.39 -0.01 0.15 -0.04 3.26 3.76 3dyuA1 HIS 554 HB3 0.28 0.24 0.23 -0.04 3.20 3.91 3dyuA1 HIS 554 HD2 0.10 0.03 -0.07 -0.04 6.97 6.98 3dyuA1 HIS 554 HE1 -0.19 0.26 0.08 -0.04 7.75 7.86 3dyuA1 PHE 555 H 0.26 0.42 -0.01 -0.55 8.34 8.45 3dyuA1 PHE 555 HA -0.02 0.02 0.46 -0.75 4.62 4.32 3dyuA1 PHE 555 HB2 0.02 0.09 0.18 -0.04 3.15 3.40 3dyuA1 PHE 555 HB3 -0.26 0.04 0.37 -0.04 3.06 3.18 3dyuA1 PHE 555 HD2 -0.21 0.02 -0.01 -0.04 7.28 7.03 3dyuA1 PHE 555 HE2 0.55 -0.03 -0.05 -0.04 7.38 7.81 3dyuA1 PHE 555 HZ 0.55 -0.01 -0.05 -0.04 7.32 7.77 3dyuA1 HIS 556 H -0.03 0.66 0.14 -0.55 8.41 8.64 3dyuA1 HIS 556 HA -0.06 -0.06 0.34 -0.75 4.63 4.09 3dyuA1 HIS 556 HB2 0.03 0.09 0.06 -0.04 3.26 3.41 3dyuA1 HIS 556 HB3 -0.02 -0.03 -0.02 -0.04 3.20 3.08 3dyuA1 HIS 556 HD2 -0.06 0.04 -0.13 -0.04 6.97 6.78 3dyuA1 HIS 556 HE1 -1.67 -0.03 -0.01 -0.04 7.75 6.00 3dyuA1 SER 557 H 0.11 0.39 -0.43 -0.55 8.46 7.98 3dyuA1 SER 557 HA 0.05 -0.04 0.41 -0.75 4.49 4.16 3dyuA1 SER 557 HB2 0.02 0.14 0.21 -0.04 3.95 4.28 3dyuA1 SER 557 HB3 -0.03 0.14 0.19 -0.04 3.93 4.19 3dyuA1 ASN 558 H -0.12 0.59 -0.08 -0.55 8.53 8.38 3dyuA1 ASN 558 HA -0.01 -0.02 0.51 -0.75 4.76 4.49 3dyuA1 ASN 558 HB2 -0.17 0.19 0.22 -0.04 2.88 3.08 3dyuA1 ASN 558 HB3 -0.03 -0.12 0.07 -0.04 2.79 2.67 3dyuA1 ASN 558 HD21 -0.70 -0.05 0.10 -0.04 7.03 6.34 3dyuA1 ASN 558 HD22 -0.71 0.90 0.30 -0.04 7.74 8.19 3dyuA1 ARG 559 H -0.09 0.75 -0.07 -0.55 8.46 8.49 3dyuA1 ARG 559 HA -0.01 -0.02 0.44 -0.75 4.34 4.00 3dyuA1 ARG 559 HB2 -0.44 0.01 0.00 -0.04 1.90 1.43 3dyuA1 ARG 559 HB3 -0.05 0.09 0.16 -0.04 1.80 1.95 3dyuA1 ARG 559 HG2 0.06 0.00 -0.29 -0.04 1.67 1.40 3dyuA1 ARG 559 HG3 0.01 -0.07 -0.02 -0.04 1.67 1.55 3dyuA1 ARG 559 HD2 0.14 -0.04 -0.04 -0.04 3.22 3.24 3dyuA1 ARG 559 HD3 0.15 0.01 -0.04 -0.04 3.22 3.29 3dyuA1 ILE 560 H 0.05 0.70 -0.03 -0.55 8.25 8.42 3dyuA1 ILE 560 HA 0.06 -0.07 0.34 -0.75 4.18 3.77 3dyuA1 ILE 560 HB 0.06 0.24 0.14 -0.04 1.89 2.30 3dyuA1 ILE 560 HG12 0.02 -0.09 0.05 -0.04 1.49 1.43 3dyuA1 ILE 560 HG13 0.05 0.08 0.13 -0.04 1.21 1.42 3dyuA1 ILE 560 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 3dyuA1 ILE 560 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3dyuA1 TYR 561 H 0.16 0.34 -0.36 -0.55 8.29 7.88 3dyuA1 TYR 561 HA -0.00 0.04 0.57 -0.75 4.56 4.42 3dyuA1 TYR 561 HB2 -0.02 0.04 0.10 -0.04 3.06 3.15 3dyuA1 TYR 561 HB3 -0.01 0.10 0.18 -0.04 2.98 3.21 3dyuA1 TYR 561 HD2 -0.01 0.02 -0.22 -0.04 7.15 6.90 3dyuA1 TYR 561 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 3dyuA1 ASP 562 H 0.19 0.71 0.05 -0.55 8.40 8.81 3dyuA1 ASP 562 HA 0.15 -0.01 0.44 -0.75 4.63 4.46 3dyuA1 ASP 562 HB2 -0.02 0.16 0.27 -0.04 2.71 3.09 3dyuA1 ASP 562 HB3 -0.09 -0.10 0.03 -0.04 2.70 2.50 3dyuA1 TYR 563 H -0.02 0.67 0.05 -0.55 8.29 8.44 3dyuA1 TYR 563 HA -0.05 -0.02 0.54 -0.75 4.56 4.28 3dyuA1 TYR 563 HB2 -0.09 0.14 0.09 -0.04 3.06 3.15 3dyuA1 TYR 563 HB3 -0.07 -0.04 0.01 -0.04 2.98 2.84 3dyuA1 TYR 563 HD2 -0.18 0.04 0.04 -0.04 7.15 7.00 3dyuA1 TYR 563 HE2 -0.48 0.00 -0.02 -0.04 6.85 6.31 3dyuA1 ASN 564 H 0.00 0.39 -0.35 -0.55 8.53 8.03 3dyuA1 ASN 564 HA -0.01 -0.02 0.46 -0.75 4.76 4.44 3dyuA1 ASN 564 HB2 -0.03 0.05 0.18 -0.04 2.88 3.03 3dyuA1 ASN 564 HB3 -0.15 0.21 0.17 -0.04 2.79 2.99 3dyuA1 ASN 564 HD21 -0.09 -0.06 0.01 -0.04 7.03 6.85 3dyuA1 ASN 564 HD22 -0.19 0.07 0.00 -0.04 7.74 7.58 3dyuA1 SER 565 H -0.11 0.34 -0.47 -0.55 8.46 7.68 3dyuA1 SER 565 HA -0.12 0.13 0.75 -0.75 4.49 4.50 3dyuA1 SER 565 HB2 -0.05 0.01 0.03 -0.04 3.95 3.90 3dyuA1 SER 565 HB3 -0.12 -0.05 0.04 -0.04 3.93 3.76 3dyuA1 VAL 566 H -0.04 0.57 0.15 -0.55 8.24 8.37 3dyuA1 VAL 566 HA 0.01 0.08 0.52 -0.75 4.13 3.99 3dyuA1 VAL 566 HB -0.01 0.07 0.10 -0.04 2.12 2.23 3dyuA1 VAL 566 HG13 -0.05 0.05 0.15 -0.04 0.97 1.08 3dyuA1 VAL 566 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.79 3dyuA1 ILE 567 H 0.05 0.57 0.02 -0.55 8.25 8.34 3dyuA1 ILE 567 HA 0.14 -0.01 0.45 -0.75 4.18 4.00 3dyuA1 ILE 567 HB 0.06 0.13 0.13 -0.04 1.89 2.16 3dyuA1 ILE 567 HG12 0.09 -0.08 0.07 -0.04 1.49 1.53 3dyuA1 ILE 567 HG13 0.14 0.13 0.19 -0.04 1.21 1.63 3dyuA1 ILE 567 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.87 3dyuA1 ILE 567 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 3dyuA1 ARG 568 H 0.01 0.30 -0.41 -0.55 8.46 7.82 3dyuA1 ARG 568 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 3dyuA1 ARG 568 HB2 -0.03 0.34 0.23 -0.04 1.90 2.40 3dyuA1 ARG 568 HB3 -0.03 0.14 0.07 -0.04 1.80 1.94 3dyuA1 ARG 568 HG2 -0.04 0.02 0.05 -0.04 1.67 1.66 3dyuA1 ARG 568 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.56 3dyuA1 ARG 568 HD2 -0.00 -0.08 0.10 -0.04 3.22 3.19 3dyuA1 ARG 568 HD3 -0.02 0.04 0.07 -0.04 3.22 3.28 3dyuA1 LEU 569 H 0.03 0.25 -0.72 -0.55 8.37 7.38 3dyuA1 LEU 569 HA -0.01 0.03 0.59 -0.75 4.35 4.21 3dyuA1 LEU 569 HB2 -0.06 0.05 0.13 -0.04 1.64 1.72 3dyuA1 LEU 569 HB3 0.02 0.09 0.28 -0.04 1.64 1.99 3dyuA1 LEU 569 HG 0.04 -0.03 -0.32 -0.04 1.64 1.29 3dyuA1 LEU 569 HD13 -0.12 -0.01 0.06 -0.04 0.93 0.82 3dyuA1 LEU 569 HD23 -0.38 -0.02 0.01 -0.04 0.89 0.46 3dyuA1 TYR 570 H 0.19 0.73 0.14 -0.55 8.29 8.80 3dyuA1 TYR 570 HA 0.05 -0.04 0.43 -0.75 4.56 4.25 3dyuA1 TYR 570 HB2 0.06 0.01 0.10 -0.04 3.06 3.18 3dyuA1 TYR 570 HB3 0.03 0.07 0.21 -0.04 2.98 3.26 3dyuA1 TYR 570 HD2 0.02 -0.03 -0.17 -0.04 7.15 6.93 3dyuA1 TYR 570 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.71 3dyuA1 LEU 571 H 0.08 0.68 -0.06 -0.55 8.37 8.52 3dyuA1 LEU 571 HA -0.17 -0.02 0.39 -0.75 4.35 3.80 3dyuA1 LEU 571 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 3dyuA1 LEU 571 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.58 3dyuA1 LEU 571 HG 0.12 0.10 0.06 -0.04 1.64 1.88 3dyuA1 LEU 571 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 3dyuA1 LEU 571 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 3dyuA1 GLU 572 H -0.02 0.46 -0.12 -0.55 8.60 8.38 3dyuA1 GLU 572 HA -0.02 -0.06 0.35 -0.75 4.29 3.81 3dyuA1 GLU 572 HB2 -0.02 0.10 0.21 -0.04 2.09 2.34 3dyuA1 GLU 572 HB3 -0.02 0.16 0.18 -0.04 1.99 2.27 3dyuA1 GLU 572 HG2 -0.02 -0.02 -0.17 -0.04 2.34 2.09 3dyuA1 GLU 572 HG3 -0.01 -0.07 0.07 -0.04 2.34 2.28 3dyuA1 GLN 573 H -0.05 0.51 -0.30 -0.55 8.47 8.08 3dyuA1 GLN 573 HA -0.03 0.00 0.48 -0.75 4.36 4.05 3dyuA1 GLN 573 HB2 -0.05 0.10 0.18 -0.04 2.15 2.35 3dyuA1 GLN 573 HB3 -0.07 -0.10 -0.07 -0.04 2.02 1.73 3dyuA1 GLN 573 HG2 0.01 0.02 0.08 -0.04 2.40 2.47 3dyuA1 GLN 573 HG3 0.08 0.26 0.11 -0.04 2.39 2.80 3dyuA1 GLN 573 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 3dyuA1 GLN 573 HE22 0.00 0.00 0.03 -0.04 7.69 7.68 3dyuA1 GLN 574 H -0.23 0.61 -0.02 -0.55 8.47 8.29 3dyuA1 GLN 574 HA -0.24 -0.04 0.45 -0.75 4.36 3.77 3dyuA1 GLN 574 HB2 -0.22 0.17 0.33 -0.04 2.15 2.40 3dyuA1 GLN 574 HB3 -0.13 -0.09 0.05 -0.04 2.02 1.81 3dyuA1 GLN 574 HG2 -0.86 0.18 0.06 -0.04 2.40 1.74 3dyuA1 GLN 574 HG3 -0.77 -0.07 -0.04 -0.04 2.39 1.47 3dyuA1 GLN 574 HE21 -0.29 -0.01 -0.00 -0.04 6.97 6.62 3dyuA1 GLN 574 HE22 -0.37 0.01 -0.06 -0.04 7.69 7.24 3dyuA1 VAL 575 H -0.05 0.70 0.03 -0.55 8.24 8.37 3dyuA1 VAL 575 HA 0.07 -0.05 0.34 -0.75 4.13 3.73 3dyuA1 VAL 575 HB -0.01 0.18 0.18 -0.04 2.12 2.43 3dyuA1 VAL 575 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 3dyuA1 VAL 575 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 3dyuA1 GLN 576 H -0.01 0.54 -0.08 -0.55 8.47 8.38 3dyuA1 GLN 576 HA 0.00 -0.07 0.34 -0.75 4.36 3.89 3dyuA1 GLN 576 HB2 -0.00 0.17 0.14 -0.04 2.15 2.42 3dyuA1 GLN 576 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 3dyuA1 GLN 576 HG2 -0.00 -0.07 0.07 -0.04 2.40 2.35 3dyuA1 GLN 576 HG3 -0.01 0.09 0.11 -0.04 2.39 2.55 3dyuA1 GLN 576 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.89 3dyuA1 GLN 576 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 3dyuA1 PHE 577 H 0.03 0.54 -0.41 -0.55 8.34 7.96 3dyuA1 PHE 577 HA -0.13 -0.01 0.49 -0.75 4.62 4.21 3dyuA1 PHE 577 HB2 -0.24 0.04 0.17 -0.04 3.15 3.09 3dyuA1 PHE 577 HB3 -0.50 0.21 0.34 -0.04 3.06 3.07 3dyuA1 PHE 577 HD2 -0.56 -0.01 0.04 -0.04 7.28 6.71 3dyuA1 PHE 577 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.14 3dyuA1 PHE 577 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 3dyuA1 TYR 578 H -0.23 0.50 0.12 -0.55 8.29 8.13 3dyuA1 TYR 578 HA -0.42 -0.02 0.45 -0.75 4.56 3.80 3dyuA1 TYR 578 HB2 -0.06 0.11 0.16 -0.04 3.06 3.23 3dyuA1 TYR 578 HB3 -0.10 -0.05 0.04 -0.04 2.98 2.83 3dyuA1 TYR 578 HD2 -0.19 -0.02 -0.01 -0.04 7.15 6.90 3dyuA1 TYR 578 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.85 3dyuA1 GLU 579 H 0.02 0.64 -0.12 -0.55 8.60 8.59 3dyuA1 GLU 579 HA -0.01 -0.02 0.41 -0.75 4.29 3.91 3dyuA1 GLU 579 HB2 0.01 0.09 0.03 -0.04 2.09 2.18 3dyuA1 GLU 579 HB3 -0.01 0.12 0.07 -0.04 1.99 2.14 3dyuA1 GLU 579 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.27 3dyuA1 GLU 579 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 3dyuA1 THR 580 H -0.05 0.60 -0.22 -0.55 8.28 8.05 3dyuA1 THR 580 HA -0.04 -0.02 0.42 -0.75 4.39 4.00 3dyuA1 THR 580 HB -0.05 0.17 0.25 -0.04 4.32 4.65 3dyuA1 THR 580 HG23 -0.02 -0.04 -0.08 -0.04 1.22 1.04 3dyuA1 ILE 581 H -0.23 0.57 0.05 -0.55 8.25 8.09 3dyuA1 ILE 581 HA -0.18 0.02 0.45 -0.75 4.18 3.72 3dyuA1 ILE 581 HB -0.24 0.07 0.19 -0.04 1.89 1.88 3dyuA1 ILE 581 HG12 -0.30 -0.04 0.07 -0.04 1.49 1.18 3dyuA1 ILE 581 HG13 -0.66 0.19 0.08 -0.04 1.21 0.77 3dyuA1 ILE 581 HG23 -0.21 -0.02 -0.08 -0.04 0.93 0.58 3dyuA1 ILE 581 HD13 -0.60 -0.02 -0.01 -0.04 0.88 0.21 3dyuA1 ALA 582 H -0.09 0.68 -0.10 -0.55 8.40 8.34 3dyuA1 ALA 582 HA -0.07 -0.05 0.40 -0.75 4.34 3.87 3dyuA1 ALA 582 HB3 -0.04 0.04 0.12 -0.04 1.41 1.50 3dyuA1 GLU 583 H -0.05 0.55 -0.15 -0.55 8.60 8.40 3dyuA1 GLU 583 HA -0.03 -0.04 0.40 -0.75 4.29 3.87 3dyuA1 GLU 583 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 3dyuA1 GLU 583 HB3 -0.04 0.16 0.16 -0.04 1.99 2.23 3dyuA1 GLU 583 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.25 3dyuA1 GLU 583 HG3 -0.03 -0.01 -0.13 -0.04 2.34 2.14 3dyuA1 LYS 584 H -0.08 0.49 -0.26 -0.55 8.42 8.01 3dyuA1 LYS 584 HA -0.06 0.01 0.48 -0.75 4.32 4.01 3dyuA1 LYS 584 HB2 -0.13 0.13 0.22 -0.04 1.87 2.05 3dyuA1 LYS 584 HB3 -0.11 -0.06 0.07 -0.04 1.79 1.64 3dyuA1 LYS 584 HG2 -0.06 -0.06 0.02 -0.04 1.46 1.32 3dyuA1 LYS 584 HG3 -0.08 0.26 0.03 -0.04 1.46 1.63 3dyuA1 LYS 584 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 3dyuA1 LYS 584 HD3 -0.09 -0.02 -0.04 -0.04 1.68 1.48 3dyuA1 LYS 584 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.82 3dyuA1 LYS 584 HE3 -0.09 0.04 0.04 -0.04 2.99 2.94 3dyuA1 LEU 585 H -0.10 0.55 -0.00 -0.55 8.37 8.27 3dyuA1 LEU 585 HA -0.10 0.01 0.51 -0.75 4.35 4.02 3dyuA1 LEU 585 HB2 -0.06 0.12 0.24 -0.04 1.64 1.89 3dyuA1 LEU 585 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 3dyuA1 LEU 585 HG -0.20 0.09 0.04 -0.04 1.64 1.53 3dyuA1 LEU 585 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 3dyuA1 LEU 585 HD23 -0.26 -0.01 0.01 -0.04 0.89 0.58 3dyuA1 ARG 586 H -0.03 0.75 0.08 -0.55 8.46 8.71 3dyuA1 ARG 586 HA 0.01 -0.06 0.34 -0.75 4.34 3.87 3dyuA1 ARG 586 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.92 3dyuA1 ARG 586 HB3 -0.02 0.16 0.13 -0.04 1.80 2.03 3dyuA1 ARG 586 HG2 -0.00 0.04 -0.19 -0.04 1.67 1.48 3dyuA1 ARG 586 HG3 0.00 -0.07 0.09 -0.04 1.67 1.65 3dyuA1 ARG 586 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 3dyuA1 ARG 586 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3dyuA1 GLN 587 H -0.02 0.27 -0.92 -0.55 8.47 7.26 3dyuA1 GLN 587 HA 0.00 0.05 0.58 -0.75 4.36 4.24 3dyuA1 GLN 587 HB2 -0.02 0.19 0.16 -0.04 2.15 2.44 3dyuA1 GLN 587 HB3 -0.02 0.00 0.02 -0.04 2.02 1.99 3dyuA1 GLN 587 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.29 3dyuA1 GLN 587 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 3dyuA1 GLN 587 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 3dyuA1 GLN 587 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3dyuA1 ALA 588 H -0.00 0.41 0.15 -0.55 8.40 8.41 3dyuA1 ALA 588 HA 0.01 0.03 0.36 -0.75 4.34 3.98 3dyuA1 ALA 588 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 3dyuA1 LEU 589 H 0.06 0.51 -0.38 -0.55 8.37 8.01 3dyuA1 LEU 589 HA 0.22 -0.02 0.40 -0.75 4.35 4.20 3dyuA1 LEU 589 HB2 0.06 -0.02 -0.04 -0.04 1.64 1.60 3dyuA1 LEU 589 HB3 0.05 0.17 0.06 -0.04 1.64 1.88 3dyuA1 LEU 589 HG 0.06 0.02 -0.21 -0.04 1.64 1.47 3dyuA1 LEU 589 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 3dyuA1 LEU 589 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3dyuA1 SER 590 H 0.06 0.41 -0.16 -0.55 8.46 8.23 3dyuA1 SER 590 HA 0.08 -0.05 0.35 -0.75 4.49 4.12 3dyuA1 SER 590 HB2 0.02 0.11 0.20 -0.04 3.95 4.25 3dyuA1 SER 590 HB3 0.03 -0.08 0.24 -0.04 3.93 4.08 3dyuA1 ARG 591 H 0.13 0.50 -0.79 -0.55 8.46 7.75 3dyuA1 ARG 591 HA -0.04 0.14 0.86 -0.75 4.34 4.54 3dyuA1 ARG 591 HB2 -0.05 0.00 -0.11 -0.04 1.90 1.70 3dyuA1 ARG 591 HB3 -0.16 0.18 0.05 -0.04 1.80 1.82 3dyuA1 ARG 591 HG2 -0.16 -0.07 -0.01 -0.04 1.67 1.38 3dyuA1 ARG 591 HG3 -0.21 -0.06 0.10 -0.04 1.67 1.47 3dyuA1 ARG 591 HD2 -0.07 -0.08 0.01 -0.04 3.22 3.04 3dyuA1 ARG 591 HD3 -0.05 0.10 0.05 -0.04 3.22 3.28 3dyuA1 PHE 592 H 0.44 0.23 0.22 -0.55 8.34 8.68 3dyuA1 PHE 592 HA 0.01 0.04 0.16 -0.75 4.62 4.08 3dyuA1 PHE 592 HB2 0.02 -0.08 0.03 -0.04 3.15 3.08 3dyuA1 PHE 592 HB3 0.02 0.10 0.27 -0.04 3.06 3.41 3dyuA1 PHE 592 HD2 0.03 0.15 0.20 -0.04 7.28 7.62 3dyuA1 PHE 592 HE2 0.05 -0.00 0.01 -0.04 7.38 7.39 3dyuA1 PHE 592 HZ 0.05 -0.04 -0.08 -0.04 7.32 7.21 3dyuA1 PRO 593 HA 0.08 0.24 -0.05 -0.51 4.44 4.19 3dyuA1 PRO 593 HB2 0.06 -0.29 -0.02 -0.04 2.28 1.99 3dyuA1 PRO 593 HB3 0.04 0.17 0.12 -0.04 2.02 2.31 3dyuA1 PRO 593 HG2 0.11 -0.05 0.19 -0.04 2.03 2.24 3dyuA1 PRO 593 HG3 0.02 0.00 0.04 -0.04 2.03 2.06 3dyuA1 PRO 593 HD2 0.02 0.02 0.24 -0.04 3.68 3.91 3dyuA1 PRO 593 HD3 -0.06 0.51 -0.21 -0.04 3.65 3.84 3dyuA1 VAL 594 H 0.08 0.18 -0.05 -0.55 8.24 7.90 3dyuA1 VAL 594 HA 0.04 0.10 0.12 -0.75 4.13 3.64 3dyuA1 VAL 594 HB 0.03 0.02 0.10 -0.04 2.12 2.23 3dyuA1 VAL 594 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 3dyuA1 VAL 594 HG23 0.02 0.01 -0.09 -0.04 0.95 0.86 3dyuA1 MET 595 H 0.08 0.41 -1.43 -0.55 8.47 6.98 3dyuA1 MET 595 HA 0.06 0.09 0.08 -0.75 4.52 3.99 3dyuA1 MET 595 HB2 0.03 -0.03 -0.41 -0.04 2.15 1.70 3dyuA1 MET 595 HB3 0.03 0.18 0.47 -0.04 2.03 2.67 3dyuA1 MET 595 HG2 0.02 -0.00 0.04 -0.04 2.63 2.65 3dyuA1 MET 595 HG3 0.03 -0.04 0.05 -0.04 2.56 2.57 3dyuA1 MET 595 HE3 0.02 0.00 -0.06 -0.04 2.10 2.02